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 2qla_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADLEDNMETL NDNLKVIEKA DNAAQVKDAL TKMRAAALDA QKATPPKLED DATA SEQUENCE KSPDSPEMHD FRHGFDILVG QIHDALHLAN 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 0.000 177.584 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 2 D N -0.370 120.035 120.400 0.009 0.000 2.332 2 D HA 0.574 5.215 4.640 0.003 0.000 0.252 2 D C 1.177 177.499 176.300 0.037 0.000 1.050 2 D CA -0.639 53.374 54.000 0.022 0.000 0.970 2 D CB 0.507 41.320 40.800 0.021 0.000 1.141 2 D HN 0.428 nan 8.370 nan 0.000 0.485 3 L N -0.025 121.236 121.223 0.063 0.000 2.011 3 L HA -0.341 4.001 4.340 0.003 0.000 0.225 3 L C 2.161 179.084 176.870 0.088 0.000 1.084 3 L CA 2.031 56.934 54.840 0.104 0.000 0.791 3 L CB -0.587 41.562 42.059 0.150 0.000 0.898 3 L HN 0.530 nan 8.230 nan 0.000 0.440 4 E N 0.002 120.241 120.200 0.065 0.000 2.108 4 E HA -0.258 4.094 4.350 0.003 0.000 0.203 4 E C 1.801 178.429 176.600 0.046 0.000 1.022 4 E CA 1.778 58.209 56.400 0.050 0.000 0.823 4 E CB -0.366 29.353 29.700 0.032 0.000 0.744 4 E HN 0.517 nan 8.360 nan 0.000 0.456 5 D N 0.128 120.550 120.400 0.036 0.000 2.077 5 D HA -0.109 4.533 4.640 0.003 0.000 0.193 5 D C 1.652 177.970 176.300 0.030 0.000 0.989 5 D CA 0.978 54.994 54.000 0.027 0.000 0.831 5 D CB -0.489 40.321 40.800 0.016 0.000 0.979 5 D HN 0.129 nan 8.370 nan 0.000 0.449 6 N N 0.458 119.175 118.700 0.028 0.000 2.205 6 N HA -0.123 4.618 4.740 0.003 0.000 0.186 6 N C 1.807 177.350 175.510 0.054 0.000 1.015 6 N CA 0.751 53.814 53.050 0.022 0.000 0.862 6 N CB -0.190 38.296 38.487 -0.003 0.000 0.986 6 N HN 0.220 nan 8.380 nan 0.000 0.429 7 M N 0.786 120.436 119.600 0.085 0.000 2.200 7 M HA -0.046 4.436 4.480 0.003 0.000 0.265 7 M C 2.079 178.430 176.300 0.086 0.000 1.066 7 M CA 0.911 56.282 55.300 0.117 0.000 1.127 7 M CB -0.850 31.834 32.600 0.140 0.000 1.379 7 M HN 0.233 nan 8.290 nan 0.000 0.420 8 E N -0.091 120.145 120.200 0.060 0.000 2.031 8 E HA -0.161 4.191 4.350 0.003 0.000 0.193 8 E C 1.694 178.317 176.600 0.039 0.000 0.994 8 E CA 1.933 58.360 56.400 0.045 0.000 0.800 8 E CB 0.174 29.893 29.700 0.032 0.000 0.752 8 E HN 0.383 nan 8.360 nan 0.000 0.447 9 T N 1.749 116.322 114.554 0.032 0.000 2.597 9 T HA -0.230 4.122 4.350 0.003 0.000 0.267 9 T C 1.786 176.503 174.700 0.028 0.000 1.053 9 T CA 1.464 63.578 62.100 0.022 0.000 1.165 9 T CB -0.452 68.424 68.868 0.013 0.000 0.863 9 T HN 0.072 nan 8.240 nan 0.000 0.427 10 L N 1.788 123.035 121.223 0.041 0.000 1.997 10 L HA -0.144 4.198 4.340 0.003 0.000 0.216 10 L C 2.260 179.159 176.870 0.049 0.000 1.074 10 L CA 1.834 56.703 54.840 0.049 0.000 0.763 10 L CB -1.070 41.037 42.059 0.080 0.000 0.890 10 L HN 0.264 nan 8.230 nan 0.000 0.434 11 N N -1.022 117.713 118.700 0.059 0.000 2.270 11 N HA -0.158 4.583 4.740 0.003 0.000 0.181 11 N C 1.467 176.999 175.510 0.037 0.000 1.016 11 N CA 1.214 54.297 53.050 0.054 0.000 0.870 11 N CB -0.044 38.482 38.487 0.066 0.000 0.979 11 N HN 0.337 nan 8.380 nan 0.000 0.431 12 D N -0.048 120.370 120.400 0.031 0.000 2.084 12 D HA -0.095 4.547 4.640 0.003 0.000 0.196 12 D C 1.342 177.652 176.300 0.017 0.000 0.985 12 D CA 1.081 55.094 54.000 0.022 0.000 0.826 12 D CB -0.638 40.172 40.800 0.018 0.000 0.978 12 D HN 0.397 nan 8.370 nan 0.000 0.456 13 N N 0.255 118.964 118.700 0.015 0.000 2.289 13 N HA -0.110 4.632 4.740 0.003 0.000 0.184 13 N C 1.640 177.157 175.510 0.011 0.000 1.016 13 N CA 0.164 53.219 53.050 0.010 0.000 0.872 13 N CB -0.039 38.452 38.487 0.006 0.000 0.973 13 N HN 0.013 nan 8.380 nan 0.000 0.433 14 L N 1.403 122.636 121.223 0.016 0.000 2.056 14 L HA -0.091 4.251 4.340 0.003 0.000 0.207 14 L C 1.562 178.441 176.870 0.015 0.000 1.078 14 L CA 1.770 56.620 54.840 0.016 0.000 0.749 14 L CB -0.251 41.822 42.059 0.022 0.000 0.901 14 L HN 0.016 nan 8.230 nan 0.000 0.433 15 K N -1.438 118.972 120.400 0.016 0.000 2.155 15 K HA -0.056 4.266 4.320 0.003 0.000 0.203 15 K C 1.925 178.532 176.600 0.011 0.000 1.052 15 K CA 1.149 57.444 56.287 0.014 0.000 0.948 15 K CB -0.162 32.347 32.500 0.016 0.000 0.728 15 K HN 0.216 nan 8.250 nan 0.000 0.448 16 V N 1.879 121.799 119.914 0.010 0.000 2.343 16 V HA -0.245 3.877 4.120 0.003 0.000 0.247 16 V C 2.126 178.224 176.094 0.006 0.000 1.051 16 V CA 1.625 63.929 62.300 0.007 0.000 1.036 16 V CB -0.390 31.436 31.823 0.005 0.000 0.654 16 V HN 0.273 nan 8.190 nan 0.000 0.451 17 I N -0.081 120.493 120.570 0.006 0.000 2.226 17 I HA -0.231 3.941 4.170 0.003 0.000 0.245 17 I C 2.509 178.630 176.117 0.007 0.000 1.100 17 I CA 1.589 62.892 61.300 0.006 0.000 1.374 17 I CB -0.442 37.562 38.000 0.006 0.000 1.057 17 I HN 0.400 nan 8.210 nan 0.000 0.413 18 E N 0.995 121.200 120.200 0.008 0.000 2.150 18 E HA -0.196 4.156 4.350 0.003 0.000 0.193 18 E C 1.784 178.389 176.600 0.007 0.000 0.985 18 E CA 0.970 57.375 56.400 0.008 0.000 0.814 18 E CB -0.028 29.677 29.700 0.010 0.000 0.752 18 E HN 0.497 nan 8.360 nan 0.000 0.466 19 K N 0.514 120.918 120.400 0.007 0.000 2.393 19 K HA 0.210 4.532 4.320 0.003 0.000 0.193 19 K C 0.535 177.138 176.600 0.005 0.000 1.026 19 K CA -0.129 56.161 56.287 0.006 0.000 1.064 19 K CB 0.643 33.147 32.500 0.006 0.000 0.833 19 K HN -0.024 nan 8.250 nan 0.000 0.521 20 A N 1.794 124.617 122.820 0.005 0.000 2.555 20 A HA -0.092 4.230 4.320 0.003 0.000 0.233 20 A C 0.568 178.154 177.584 0.004 0.000 1.060 20 A CA 0.443 52.482 52.037 0.004 0.000 0.759 20 A CB 0.226 19.228 19.000 0.003 0.000 0.995 20 A HN 0.196 nan 8.150 nan 0.000 0.506 21 D N -0.297 120.105 120.400 0.003 0.000 2.929 21 D HA 0.016 4.658 4.640 0.003 0.000 0.291 21 D C 0.434 176.736 176.300 0.003 0.000 1.086 21 D CA 0.948 54.950 54.000 0.003 0.000 0.971 21 D CB -0.026 40.776 40.800 0.003 0.000 1.275 21 D HN 0.827 nan 8.370 nan 0.000 0.469 22 N N -0.729 117.973 118.700 0.002 0.000 2.466 22 N HA 0.513 5.254 4.740 0.003 0.000 0.294 22 N C 0.701 176.212 175.510 0.002 0.000 1.129 22 N CA -0.183 52.868 53.050 0.002 0.000 0.931 22 N CB 2.114 40.601 38.487 0.001 0.000 1.193 22 N HN -0.014 nan 8.380 nan 0.000 0.500 23 A N 1.473 124.295 122.820 0.003 0.000 1.978 23 A HA -0.172 4.150 4.320 0.003 0.000 0.220 23 A C 2.271 179.855 177.584 -0.000 0.000 1.170 23 A CA 1.787 53.825 52.037 0.003 0.000 0.636 23 A CB -1.342 17.661 19.000 0.005 0.000 0.810 23 A HN 0.879 nan 8.150 nan 0.000 0.448 24 A N -0.762 122.057 122.820 -0.001 0.000 1.873 24 A HA -0.283 4.038 4.320 0.003 0.000 0.218 24 A C 2.151 179.732 177.584 -0.006 0.000 1.193 24 A CA 1.882 53.917 52.037 -0.004 0.000 0.629 24 A CB -0.675 18.323 19.000 -0.004 0.000 0.826 24 A HN 0.658 nan 8.150 nan 0.000 0.447 25 Q N -0.676 119.121 119.800 -0.004 0.000 1.975 25 Q HA -0.161 4.180 4.340 0.003 0.000 0.205 25 Q C 2.237 178.233 176.000 -0.006 0.000 0.990 25 Q CA 2.047 57.848 55.803 -0.004 0.000 0.845 25 Q CB -0.496 28.241 28.738 -0.002 0.000 0.913 25 Q HN 0.475 nan 8.270 nan 0.000 0.420 26 V N 1.687 121.599 119.914 -0.003 0.000 2.277 26 V HA -0.371 3.750 4.120 0.003 0.000 0.253 26 V C 2.191 178.279 176.094 -0.010 0.000 1.067 26 V CA 2.202 64.500 62.300 -0.004 0.000 1.047 26 V CB -0.688 31.135 31.823 0.000 0.000 0.649 26 V HN 0.377 nan 8.190 nan 0.000 0.447 27 K N -0.166 120.227 120.400 -0.013 0.000 1.987 27 K HA -0.298 4.024 4.320 0.003 0.000 0.216 27 K C 2.021 178.604 176.600 -0.028 0.000 1.051 27 K CA 2.159 58.432 56.287 -0.023 0.000 0.942 27 K CB -0.614 31.873 32.500 -0.022 0.000 0.722 27 K HN 0.520 nan 8.250 nan 0.000 0.444 28 D N 0.411 120.798 120.400 -0.022 0.000 2.116 28 D HA -0.183 4.459 4.640 0.003 0.000 0.193 28 D C 1.778 178.065 176.300 -0.021 0.000 0.998 28 D CA 1.756 55.742 54.000 -0.022 0.000 0.836 28 D CB -0.066 40.724 40.800 -0.016 0.000 0.951 28 D HN 0.253 nan 8.370 nan 0.000 0.449 29 A N 0.146 122.956 122.820 -0.015 0.000 1.858 29 A HA -0.111 4.210 4.320 0.003 0.000 0.216 29 A C 2.537 180.112 177.584 -0.015 0.000 1.190 29 A CA 1.364 53.394 52.037 -0.011 0.000 0.617 29 A CB -0.994 18.002 19.000 -0.005 0.000 0.827 29 A HN 0.383 nan 8.150 nan 0.000 0.443 30 L N -0.436 120.775 121.223 -0.019 0.000 2.079 30 L HA -0.183 4.159 4.340 0.003 0.000 0.210 30 L C 2.764 179.611 176.870 -0.040 0.000 1.081 30 L CA 1.749 56.574 54.840 -0.025 0.000 0.752 30 L CB -0.862 41.179 42.059 -0.029 0.000 0.896 30 L HN 0.411 nan 8.230 nan 0.000 0.433 31 T N -0.623 113.903 114.554 -0.047 0.000 2.746 31 T HA -0.193 4.159 4.350 0.003 0.000 0.267 31 T C 1.867 176.539 174.700 -0.046 0.000 1.039 31 T CA 1.235 63.300 62.100 -0.058 0.000 1.142 31 T CB -0.091 68.744 68.868 -0.055 0.000 0.866 31 T HN 0.330 nan 8.240 nan 0.000 0.444 32 K N 0.771 121.151 120.400 -0.033 0.000 2.057 32 K HA 0.090 4.411 4.320 0.003 0.000 0.206 32 K C 2.405 178.991 176.600 -0.024 0.000 1.050 32 K CA 1.109 57.380 56.287 -0.026 0.000 0.935 32 K CB -0.252 32.237 32.500 -0.017 0.000 0.715 32 K HN 0.321 nan 8.250 nan 0.000 0.439 33 M N 0.244 119.832 119.600 -0.019 0.000 2.159 33 M HA -0.173 4.309 4.480 0.003 0.000 0.263 33 M C 2.387 178.675 176.300 -0.022 0.000 1.063 33 M CA 1.468 56.762 55.300 -0.011 0.000 1.110 33 M CB -0.231 32.368 32.600 -0.001 0.000 1.374 33 M HN 0.110 nan 8.290 nan 0.000 0.411 34 R N 0.342 120.821 120.500 -0.035 0.000 2.070 34 R HA -0.142 4.199 4.340 0.003 0.000 0.233 34 R C 2.256 178.521 176.300 -0.058 0.000 1.137 34 R CA 1.773 57.846 56.100 -0.046 0.000 0.945 34 R CB -0.318 29.944 30.300 -0.064 0.000 0.845 34 R HN 0.374 nan 8.270 nan 0.000 0.430 35 A N 0.620 123.406 122.820 -0.056 0.000 1.883 35 A HA -0.166 4.155 4.320 0.003 0.000 0.217 35 A C 2.345 179.887 177.584 -0.069 0.000 1.186 35 A CA 1.904 53.906 52.037 -0.059 0.000 0.624 35 A CB -0.919 18.053 19.000 -0.047 0.000 0.822 35 A HN 0.538 nan 8.150 nan 0.000 0.444 36 A N -0.251 122.537 122.820 -0.055 0.000 1.877 36 A HA 0.132 4.453 4.320 0.003 0.000 0.216 36 A C 2.535 180.055 177.584 -0.108 0.000 1.186 36 A CA 2.328 54.331 52.037 -0.056 0.000 0.620 36 A CB -1.098 17.891 19.000 -0.019 0.000 0.822 36 A HN 1.096 nan 8.150 nan 0.000 0.443 37 A N -0.198 122.561 122.820 -0.103 0.000 1.858 37 A HA -0.059 4.262 4.320 0.003 0.000 0.216 37 A C 2.164 179.526 177.584 -0.370 0.000 1.190 37 A CA 1.525 53.454 52.037 -0.180 0.000 0.617 37 A CB -0.723 18.255 19.000 -0.037 0.000 0.827 37 A HN 0.473 nan 8.150 nan 0.000 0.443 38 L N -0.763 120.328 121.223 -0.219 0.000 2.127 38 L HA -0.224 4.118 4.340 0.003 0.000 0.211 38 L C 2.314 179.039 176.870 -0.241 0.000 1.089 38 L CA 1.789 56.503 54.840 -0.210 0.000 0.757 38 L CB -0.538 41.452 42.059 -0.116 0.000 0.899 38 L HN 0.438 nan 8.230 nan 0.000 0.434 39 D N -0.252 120.022 120.400 -0.210 0.000 2.120 39 D HA -0.091 4.550 4.640 0.003 0.000 0.202 39 D C 2.221 178.380 176.300 -0.235 0.000 0.972 39 D CA 1.161 55.061 54.000 -0.168 0.000 0.837 39 D CB 0.083 40.821 40.800 -0.103 0.000 0.989 39 D HN 0.185 nan 8.370 nan 0.000 0.469 40 A N 0.369 122.993 122.820 -0.327 0.000 1.997 40 A HA -0.316 4.005 4.320 0.003 0.000 0.221 40 A C 2.039 179.280 177.584 -0.571 0.000 1.172 40 A CA 2.301 54.120 52.037 -0.363 0.000 0.645 40 A CB -0.977 17.791 19.000 -0.387 0.000 0.813 40 A HN 0.355 nan 8.150 nan 0.000 0.454 41 Q N 1.167 120.406 119.800 -0.934 0.000 1.978 41 Q HA -0.301 4.041 4.340 0.003 0.000 0.211 41 Q C 1.901 177.845 176.000 -0.094 0.000 1.013 41 Q CA 3.171 58.596 55.803 -0.629 0.000 0.869 41 Q CB -0.582 27.919 28.738 -0.396 0.000 0.953 41 Q HN 0.760 nan 8.270 nan 0.000 0.415 42 K N -0.107 120.248 120.400 -0.075 0.000 2.173 42 K HA -0.078 4.244 4.320 0.003 0.000 0.207 42 K C 0.778 177.421 176.600 0.071 0.000 1.046 42 K CA 1.004 57.297 56.287 0.011 0.000 0.929 42 K CB -0.904 31.587 32.500 -0.015 0.000 0.720 42 K HN 0.318 nan 8.250 nan 0.000 0.453 43 A N 1.323 124.198 122.820 0.092 0.000 2.492 43 A HA 0.132 4.453 4.320 0.003 0.000 0.236 43 A C -0.234 177.460 177.584 0.182 0.000 1.078 43 A CA 0.257 52.374 52.037 0.133 0.000 0.773 43 A CB 0.231 19.319 19.000 0.148 0.000 1.023 43 A HN 0.323 nan 8.150 nan 0.000 0.504 44 T N 4.071 118.662 114.554 0.062 0.000 2.809 44 T HA 0.515 4.867 4.350 0.003 0.000 0.296 44 T C -2.524 172.100 174.700 -0.127 0.000 1.015 44 T CA -0.712 61.353 62.100 -0.057 0.000 0.954 44 T CB 1.161 69.996 68.868 -0.054 0.000 0.950 44 T HN 0.635 nan 8.240 nan 0.000 0.450 45 P HA 0.174 nan 4.420 nan 0.000 0.269 45 P C -2.289 174.911 177.300 -0.167 0.000 1.215 45 P CA -1.234 61.707 63.100 -0.265 0.000 0.780 45 P CB 0.800 32.159 31.700 -0.568 0.000 0.898 46 P HA -0.174 nan 4.420 nan 0.000 0.212 46 P C 1.386 178.654 177.300 -0.053 0.000 1.178 46 P CA 1.897 64.966 63.100 -0.052 0.000 0.915 46 P CB -0.158 31.526 31.700 -0.027 0.000 0.788 47 K N -1.073 119.304 120.400 -0.039 0.000 2.444 47 K HA -0.081 4.240 4.320 0.003 0.000 0.200 47 K C 1.060 177.645 176.600 -0.024 0.000 1.045 47 K CA 0.956 57.236 56.287 -0.013 0.000 0.934 47 K CB -0.646 31.872 32.500 0.030 0.000 0.756 47 K HN 0.195 nan 8.250 nan 0.000 0.477 48 L N -0.311 120.860 121.223 -0.085 0.000 3.202 48 L HA 0.167 4.509 4.340 0.003 0.000 0.278 48 L C 0.557 177.367 176.870 -0.100 0.000 1.268 48 L CA -0.118 54.659 54.840 -0.104 0.000 1.034 48 L CB 0.442 42.372 42.059 -0.214 0.000 1.407 48 L HN 0.095 nan 8.230 nan 0.000 0.581 49 E N 0.781 120.937 120.200 -0.072 0.000 2.435 49 E HA -0.138 4.214 4.350 0.003 0.000 0.195 49 E C 0.782 177.357 176.600 -0.042 0.000 1.029 49 E CA 1.102 57.467 56.400 -0.057 0.000 0.865 49 E CB 0.315 29.988 29.700 -0.044 0.000 0.833 49 E HN 0.673 nan 8.360 nan 0.000 0.510 50 D N 0.055 120.434 120.400 -0.036 0.000 2.327 50 D HA -0.037 4.604 4.640 0.003 0.000 0.205 50 D C 0.452 176.736 176.300 -0.027 0.000 0.989 50 D CA 0.179 54.164 54.000 -0.025 0.000 0.873 50 D CB 0.127 40.917 40.800 -0.017 0.000 0.955 50 D HN -0.191 nan 8.370 nan 0.000 0.515 51 K N 1.011 121.390 120.400 -0.034 0.000 2.237 51 K HA 0.244 4.566 4.320 0.003 0.000 0.270 51 K C 0.239 176.811 176.600 -0.046 0.000 1.015 51 K CA -0.365 55.901 56.287 -0.035 0.000 0.949 51 K CB 1.447 33.925 32.500 -0.037 0.000 0.976 51 K HN 0.044 nan 8.250 nan 0.000 0.472 52 S N 1.846 117.520 115.700 -0.043 0.000 2.579 52 S HA 0.075 4.546 4.470 0.003 0.000 0.275 52 S C -1.486 173.069 174.600 -0.076 0.000 1.345 52 S CA -1.177 56.993 58.200 -0.050 0.000 1.031 52 S CB 0.408 63.584 63.200 -0.041 0.000 0.892 52 S HN 0.272 nan 8.310 nan 0.000 0.529 53 P HA -0.050 nan 4.420 nan 0.000 0.216 53 P C -0.201 176.989 177.300 -0.183 0.000 1.150 53 P CA 1.152 64.196 63.100 -0.093 0.000 0.843 53 P CB 0.079 31.745 31.700 -0.057 0.000 0.787 54 D N -1.257 119.025 120.400 -0.196 0.000 2.889 54 D HA 0.141 4.782 4.640 0.003 0.000 0.243 54 D C -0.154 175.981 176.300 -0.276 0.000 1.270 54 D CA 0.154 53.937 54.000 -0.362 0.000 0.838 54 D CB -0.462 40.239 40.800 -0.164 0.000 1.040 54 D HN 0.014 nan 8.370 nan 0.000 0.480 55 S N 0.706 116.277 115.700 -0.215 0.000 2.617 55 S HA 0.187 4.659 4.470 0.003 0.000 0.269 55 S C -1.376 173.209 174.600 -0.025 0.000 1.292 55 S CA -1.110 57.040 58.200 -0.083 0.000 1.010 55 S CB 1.527 64.695 63.200 -0.053 0.000 0.944 55 S HN 0.071 nan 8.310 nan 0.000 0.536 56 P HA -0.090 nan 4.420 nan 0.000 0.218 56 P C 0.716 178.097 177.300 0.135 0.000 1.148 56 P CA 1.055 64.227 63.100 0.120 0.000 0.822 56 P CB 0.182 31.937 31.700 0.092 0.000 0.784 57 E N -1.253 119.011 120.200 0.106 0.000 2.028 57 E HA -0.091 4.261 4.350 0.003 0.000 0.190 57 E C 1.985 178.561 176.600 -0.039 0.000 0.984 57 E CA 1.131 57.608 56.400 0.129 0.000 0.800 57 E CB -0.964 28.844 29.700 0.179 0.000 0.758 57 E HN 0.074 nan 8.360 nan 0.000 0.448 58 M N 0.097 119.660 119.600 -0.063 0.000 2.267 58 M HA -0.156 4.326 4.480 0.003 0.000 0.263 58 M C 1.843 178.196 176.300 0.089 0.000 1.063 58 M CA 1.703 56.969 55.300 -0.056 0.000 1.090 58 M CB -0.907 31.629 32.600 -0.106 0.000 1.392 58 M HN 0.323 nan 8.290 nan 0.000 0.422 59 H N -1.363 117.740 119.070 0.055 0.000 2.372 59 H HA -0.128 4.429 4.556 0.003 0.000 0.301 59 H C 1.787 177.169 175.328 0.091 0.000 1.065 59 H CA 1.155 57.249 56.048 0.076 0.000 1.364 59 H CB 0.227 30.025 29.762 0.059 0.000 1.406 59 H HN 0.325 nan 8.280 nan 0.000 0.521 60 D N 0.069 120.595 120.400 0.208 0.000 2.144 60 D HA -0.184 4.457 4.640 0.003 0.000 0.199 60 D C 1.949 178.323 176.300 0.123 0.000 0.984 60 D CA 0.650 54.746 54.000 0.160 0.000 0.834 60 D CB -0.172 40.755 40.800 0.212 0.000 0.955 60 D HN 0.211 nan 8.370 nan 0.000 0.465 61 F N 1.375 121.194 119.950 -0.219 0.000 2.069 61 F HA -0.095 4.434 4.527 0.003 0.000 0.298 61 F C 2.276 177.988 175.800 -0.147 0.000 1.113 61 F CA 1.586 59.356 58.000 -0.385 0.000 1.214 61 F CB -0.248 38.423 39.000 -0.547 0.000 0.978 61 F HN -0.146 nan 8.300 nan 0.000 0.474 62 R N -0.951 119.581 120.500 0.053 0.000 2.081 62 R HA -0.223 4.118 4.340 0.003 0.000 0.235 62 R C 2.485 178.816 176.300 0.051 0.000 1.131 62 R CA 1.433 57.594 56.100 0.101 0.000 0.960 62 R CB -1.061 29.371 30.300 0.220 0.000 0.856 62 R HN 0.472 nan 8.270 nan 0.000 0.436 63 H N 0.283 119.344 119.070 -0.014 0.000 2.387 63 H HA -0.096 4.461 4.556 0.003 0.000 0.299 63 H C 1.880 177.164 175.328 -0.073 0.000 1.099 63 H CA 1.875 57.911 56.048 -0.021 0.000 1.315 63 H CB -0.158 29.602 29.762 -0.002 0.000 1.380 63 H HN 0.294 nan 8.280 nan 0.000 0.513 64 G N -0.305 108.471 108.800 -0.041 0.000 2.442 64 G HA2 -0.249 3.712 3.960 0.003 0.000 0.219 64 G HA3 -0.249 3.712 3.960 0.003 0.000 0.219 64 G C 1.739 176.481 174.900 -0.264 0.000 1.141 64 G CA 0.634 45.627 45.100 -0.178 0.000 0.763 64 G HN 0.420 nan 8.290 nan 0.000 0.554 65 F N 1.037 120.862 119.950 -0.208 0.000 2.146 65 F HA -0.029 4.499 4.527 0.002 0.000 0.298 65 F C 2.542 178.249 175.800 -0.156 0.000 1.096 65 F CA 0.909 58.797 58.000 -0.188 0.000 1.275 65 F CB -0.003 38.869 39.000 -0.213 0.000 1.008 65 F HN 0.066 nan 8.300 nan 0.000 0.480 66 D N 0.430 120.823 120.400 -0.012 0.000 2.123 66 D HA -0.186 4.455 4.640 0.003 0.000 0.196 66 D C 2.291 178.513 176.300 -0.130 0.000 0.992 66 D CA 1.113 55.052 54.000 -0.101 0.000 0.833 66 D CB -0.211 40.463 40.800 -0.211 0.000 0.954 66 D HN 0.100 nan 8.370 nan 0.000 0.455 67 I N 0.224 120.681 120.570 -0.189 0.000 2.163 67 I HA -0.169 4.002 4.170 0.003 0.000 0.240 67 I C 2.423 178.513 176.117 -0.045 0.000 1.081 67 I CA 0.631 61.858 61.300 -0.121 0.000 1.353 67 I CB -1.070 36.876 38.000 -0.090 0.000 1.054 67 I HN 0.087 nan 8.210 nan 0.000 0.407 68 L N 0.767 121.976 121.223 -0.023 0.000 1.990 68 L HA -0.195 4.146 4.340 0.003 0.000 0.213 68 L C 2.539 179.431 176.870 0.036 0.000 1.072 68 L CA 1.778 56.629 54.840 0.019 0.000 0.755 68 L CB -0.626 41.474 42.059 0.068 0.000 0.889 68 L HN -0.032 nan 8.230 nan 0.000 0.432 69 V N 0.203 120.145 119.914 0.046 0.000 2.287 69 V HA -0.261 3.861 4.120 0.003 0.000 0.248 69 V C 2.640 178.767 176.094 0.054 0.000 1.053 69 V CA 1.923 64.248 62.300 0.041 0.000 1.027 69 V CB -1.689 30.151 31.823 0.029 0.000 0.646 69 V HN 0.676 nan 8.190 nan 0.000 0.447 70 G N -1.053 107.761 108.800 0.022 0.000 2.476 70 G HA2 -0.314 3.648 3.960 0.003 0.000 0.218 70 G HA3 -0.314 3.648 3.960 0.003 0.000 0.218 70 G C 1.484 176.409 174.900 0.041 0.000 1.164 70 G CA 1.053 46.159 45.100 0.009 0.000 0.768 70 G HN 0.575 nan 8.290 nan 0.000 0.560 71 Q N -0.251 119.566 119.800 0.028 0.000 2.084 71 Q HA 0.011 4.353 4.340 0.003 0.000 0.202 71 Q C 2.657 178.690 176.000 0.055 0.000 0.978 71 Q CA 0.967 56.791 55.803 0.035 0.000 0.844 71 Q CB -0.201 28.547 28.738 0.017 0.000 0.898 71 Q HN 0.527 nan 8.270 nan 0.000 0.426 72 I N 0.017 120.617 120.570 0.050 0.000 2.163 72 I HA -0.348 3.824 4.170 0.003 0.000 0.243 72 I C 2.417 178.562 176.117 0.047 0.000 1.085 72 I CA 1.633 62.953 61.300 0.035 0.000 1.347 72 I CB -0.383 37.626 38.000 0.016 0.000 1.044 72 I HN 0.327 nan 8.210 nan 0.000 0.408 73 H N 0.381 119.424 119.070 -0.045 0.000 2.321 73 H HA -0.299 4.258 4.556 0.002 0.000 0.295 73 H C 1.914 177.196 175.328 -0.077 0.000 1.102 73 H CA 2.381 58.376 56.048 -0.088 0.000 1.266 73 H CB 0.041 29.770 29.762 -0.055 0.000 1.363 73 H HN 0.334 nan 8.280 nan 0.000 0.492 74 D N -0.753 119.797 120.400 0.250 0.000 2.149 74 D HA -0.037 4.604 4.640 0.003 0.000 0.201 74 D C 2.224 178.623 176.300 0.166 0.000 0.972 74 D CA 0.986 55.139 54.000 0.255 0.000 0.835 74 D CB -0.163 40.725 40.800 0.147 0.000 0.966 74 D HN 0.515 nan 8.370 nan 0.000 0.476 75 A N 0.573 123.446 122.820 0.090 0.000 1.902 75 A HA -0.133 4.189 4.320 0.003 0.000 0.217 75 A C 2.072 179.681 177.584 0.041 0.000 1.181 75 A CA 0.783 52.853 52.037 0.055 0.000 0.623 75 A CB -0.816 18.202 19.000 0.030 0.000 0.818 75 A HN 0.340 nan 8.150 nan 0.000 0.443 76 L N -0.235 120.985 121.223 -0.006 0.000 1.990 76 L HA -0.228 4.113 4.340 0.003 0.000 0.213 76 L C 2.422 179.275 176.870 -0.029 0.000 1.072 76 L CA 2.346 57.141 54.840 -0.075 0.000 0.755 76 L CB -1.612 40.320 42.059 -0.212 0.000 0.889 76 L HN 0.518 nan 8.230 nan 0.000 0.432 77 H N -0.347 118.737 119.070 0.024 0.000 2.319 77 H HA -0.172 4.385 4.556 0.001 0.000 0.297 77 H C 2.416 177.756 175.328 0.020 0.000 1.097 77 H CA 1.731 57.798 56.048 0.032 0.000 1.285 77 H CB -0.331 29.474 29.762 0.071 0.000 1.368 77 H HN 0.316 nan 8.280 nan 0.000 0.495 78 L N -0.072 121.246 121.223 0.159 0.000 2.012 78 L HA -0.207 4.135 4.340 0.003 0.000 0.210 78 L C 2.900 179.803 176.870 0.056 0.000 1.073 78 L CA 1.157 56.047 54.840 0.084 0.000 0.748 78 L CB -0.665 41.432 42.059 0.064 0.000 0.891 78 L HN 0.233 nan 8.230 nan 0.000 0.431 79 A N 0.462 123.308 122.820 0.043 0.000 1.902 79 A HA -0.237 4.085 4.320 0.003 0.000 0.217 79 A C 1.961 179.559 177.584 0.024 0.000 1.181 79 A CA 2.186 54.237 52.037 0.023 0.000 0.623 79 A CB -0.852 18.151 19.000 0.006 0.000 0.818 79 A HN 0.551 nan 8.150 nan 0.000 0.443 80 N N -0.320 118.400 118.700 0.035 0.000 2.309 80 N HA -0.105 4.637 4.740 0.003 0.000 0.182 80 N C 1.143 176.677 175.510 0.041 0.000 1.018 80 N CA 1.030 54.103 53.050 0.037 0.000 0.876 80 N CB -0.099 38.423 38.487 0.057 0.000 0.972 80 N HN 0.604 nan 8.380 nan 0.000 0.434 81 E N -0.282 119.947 120.200 0.048 0.000 2.494 81 E HA 0.064 4.415 4.350 0.003 0.000 0.193 81 E C 1.050 177.664 176.600 0.023 0.000 1.074 81 E CA 0.039 56.459 56.400 0.034 0.000 0.867 81 E CB 0.201 29.921 29.700 0.034 0.000 0.924 81 E HN 0.446 nan 8.360 nan 0.000 0.502 82 G N 2.177 110.989 108.800 0.021 0.000 2.267 82 G HA2 -0.359 3.603 3.960 0.003 0.000 0.257 82 G HA3 -0.359 3.603 3.960 0.003 0.000 0.257 82 G C 0.447 175.355 174.900 0.014 0.000 0.998 82 G CA 0.161 45.270 45.100 0.014 0.000 0.620 82 G HN 0.243 nan 8.290 nan 0.000 0.529 83 K N 1.504 121.915 120.400 0.018 0.000 2.146 83 K HA 0.363 4.684 4.320 0.003 0.000 0.220 83 K C 1.782 178.391 176.600 0.016 0.000 1.227 83 K CA 0.037 56.333 56.287 0.016 0.000 1.185 83 K CB 0.472 32.983 32.500 0.019 0.000 1.333 83 K HN 0.233 nan 8.250 nan 0.000 0.242 84 V N 1.639 121.560 119.914 0.012 0.000 2.287 84 V HA -0.311 3.810 4.120 0.003 0.000 0.248 84 V C 2.265 178.366 176.094 0.010 0.000 1.053 84 V CA 1.673 63.980 62.300 0.010 0.000 1.027 84 V CB -0.336 31.492 31.823 0.008 0.000 0.646 84 V HN 0.610 nan 8.190 nan 0.000 0.447 85 K N 0.334 120.739 120.400 0.010 0.000 1.973 85 K HA -0.184 4.137 4.320 0.003 0.000 0.212 85 K C 2.183 178.790 176.600 0.011 0.000 1.047 85 K CA 1.705 57.997 56.287 0.009 0.000 0.937 85 K CB -0.406 32.099 32.500 0.008 0.000 0.721 85 K HN 0.648 nan 8.250 nan 0.000 0.440 86 E N 0.809 121.016 120.200 0.012 0.000 2.333 86 E HA -0.150 4.201 4.350 0.003 0.000 0.198 86 E C 1.667 178.278 176.600 0.018 0.000 1.007 86 E CA 1.088 57.496 56.400 0.014 0.000 0.845 86 E CB -0.184 29.525 29.700 0.014 0.000 0.766 86 E HN 0.266 nan 8.360 nan 0.000 0.507 87 A N 1.321 124.153 122.820 0.019 0.000 1.930 87 A HA -0.126 4.195 4.320 0.003 0.000 0.215 87 A C 2.195 179.788 177.584 0.016 0.000 1.176 87 A CA 1.023 53.073 52.037 0.021 0.000 0.632 87 A CB -0.307 18.705 19.000 0.021 0.000 0.819 87 A HN 0.208 nan 8.150 nan 0.000 0.445 88 Q N -0.549 119.259 119.800 0.013 0.000 2.123 88 Q HA -0.036 4.306 4.340 0.003 0.000 0.199 88 Q C 2.399 178.405 176.000 0.011 0.000 0.966 88 Q CA 1.117 56.927 55.803 0.010 0.000 0.845 88 Q CB -0.331 28.413 28.738 0.009 0.000 0.907 88 Q HN 0.677 nan 8.270 nan 0.000 0.439 89 A N 1.266 124.092 122.820 0.011 0.000 1.877 89 A HA -0.160 4.161 4.320 0.003 0.000 0.216 89 A C 2.328 179.919 177.584 0.011 0.000 1.186 89 A CA 1.645 53.688 52.037 0.010 0.000 0.620 89 A CB -0.922 18.084 19.000 0.010 0.000 0.822 89 A HN 0.401 nan 8.150 nan 0.000 0.443 90 A N -0.218 122.611 122.820 0.015 0.000 1.948 90 A HA 0.075 4.396 4.320 0.003 0.000 0.220 90 A C 2.477 180.070 177.584 0.014 0.000 1.177 90 A CA 2.367 54.414 52.037 0.017 0.000 0.636 90 A CB -0.962 18.053 19.000 0.026 0.000 0.815 90 A HN 1.099 nan 8.150 nan 0.000 0.449 91 A N -1.092 121.736 122.820 0.013 0.000 1.897 91 A HA -0.094 4.228 4.320 0.003 0.000 0.215 91 A C 2.052 179.641 177.584 0.008 0.000 1.181 91 A CA 1.569 53.612 52.037 0.011 0.000 0.620 91 A CB -0.396 18.610 19.000 0.010 0.000 0.821 91 A HN 0.434 nan 8.150 nan 0.000 0.443 92 E N 0.341 120.546 120.200 0.008 0.000 2.051 92 E HA -0.204 4.148 4.350 0.003 0.000 0.192 92 E C 2.072 178.674 176.600 0.003 0.000 0.991 92 E CA 1.506 57.910 56.400 0.006 0.000 0.799 92 E CB -0.316 29.388 29.700 0.007 0.000 0.748 92 E HN 0.796 nan 8.360 nan 0.000 0.449 93 Q N 0.023 119.825 119.800 0.004 0.000 2.500 93 Q HA -0.013 4.329 4.340 0.003 0.000 0.213 93 Q C 2.284 178.282 176.000 -0.003 0.000 0.974 93 Q CA 0.226 56.030 55.803 0.001 0.000 0.918 93 Q CB 0.030 28.770 28.738 0.004 0.000 0.980 93 Q HN 0.268 nan 8.270 nan 0.000 0.505 94 L N 0.654 121.876 121.223 -0.002 0.000 2.093 94 L HA -0.194 4.148 4.340 0.003 0.000 0.208 94 L C 2.121 178.978 176.870 -0.021 0.000 1.085 94 L CA 1.167 56.002 54.840 -0.007 0.000 0.755 94 L CB -0.291 41.769 42.059 0.000 0.000 0.904 94 L HN 0.201 nan 8.230 nan 0.000 0.435 95 K N -0.455 119.934 120.400 -0.019 0.000 2.107 95 K HA -0.230 4.092 4.320 0.003 0.000 0.211 95 K C 1.953 178.525 176.600 -0.047 0.000 1.049 95 K CA 2.046 58.315 56.287 -0.031 0.000 0.927 95 K CB -0.546 31.947 32.500 -0.013 0.000 0.714 95 K HN 0.319 nan 8.250 nan 0.000 0.452 96 T N 0.757 115.292 114.554 -0.031 0.000 2.685 96 T HA -0.181 4.171 4.350 0.003 0.000 0.268 96 T C 1.946 176.617 174.700 -0.049 0.000 1.034 96 T CA 2.039 64.121 62.100 -0.031 0.000 1.149 96 T CB -0.414 68.444 68.868 -0.017 0.000 0.860 96 T HN 0.338 nan 8.240 nan 0.000 0.449 97 T N 1.139 115.661 114.554 -0.053 0.000 2.770 97 T HA -0.096 4.256 4.350 0.003 0.000 0.263 97 T C 2.369 176.990 174.700 -0.133 0.000 1.039 97 T CA 1.211 63.270 62.100 -0.070 0.000 1.142 97 T CB -0.657 68.180 68.868 -0.052 0.000 0.868 97 T HN 0.484 nan 8.240 nan 0.000 0.435 98 C N 1.920 121.124 119.300 -0.161 0.000 2.388 98 C HA -0.136 4.325 4.460 0.003 0.000 0.277 98 C C 2.613 177.296 174.990 -0.511 0.000 1.210 98 C CA 0.741 59.570 59.018 -0.315 0.000 1.743 98 C CB -1.595 26.006 27.740 -0.231 0.000 2.047 98 C HN 0.657 nan 8.230 nan 0.000 0.458 99 N N 1.341 119.872 118.700 -0.282 0.000 2.007 99 N HA -0.184 4.558 4.740 0.003 0.000 0.197 99 N C 2.000 177.452 175.510 -0.097 0.000 1.050 99 N CA 1.447 54.402 53.050 -0.159 0.000 0.856 99 N CB -0.406 38.049 38.487 -0.053 0.000 1.050 99 N HN 0.525 nan 8.380 nan 0.000 0.423 100 A N 1.104 123.879 122.820 -0.075 0.000 1.906 100 A HA -0.365 3.957 4.320 0.003 0.000 0.222 100 A C 2.616 180.196 177.584 -0.007 0.000 1.282 100 A CA 2.149 54.165 52.037 -0.035 0.000 0.675 100 A CB -1.630 17.351 19.000 -0.031 0.000 0.838 100 A HN 0.656 nan 8.150 nan 0.000 0.469 101 C N -1.097 118.192 119.300 -0.018 0.000 2.429 101 C HA -0.146 4.315 4.460 0.003 0.000 0.277 101 C C 2.543 177.683 174.990 0.250 0.000 1.262 101 C CA 1.481 60.570 59.018 0.118 0.000 1.733 101 C CB -1.808 25.931 27.740 -0.002 0.000 2.010 101 C HN 0.729 nan 8.230 nan 0.000 0.483 102 H N -0.685 118.432 119.070 0.078 0.000 2.387 102 H HA -0.171 4.387 4.556 0.003 0.000 0.299 102 H C 2.377 177.717 175.328 0.020 0.000 1.099 102 H CA 1.733 57.825 56.048 0.072 0.000 1.315 102 H CB 0.025 29.818 29.762 0.052 0.000 1.380 102 H HN 0.504 nan 8.280 nan 0.000 0.513 103 Q N 0.970 120.832 119.800 0.103 0.000 1.993 103 Q HA -0.100 4.242 4.340 0.003 0.000 0.202 103 Q C 2.202 178.144 176.000 -0.097 0.000 0.984 103 Q CA 1.377 57.182 55.803 0.003 0.000 0.837 103 Q CB 0.060 28.785 28.738 -0.022 0.000 0.902 103 Q HN 0.372 nan 8.270 nan 0.000 0.423 104 K N -0.919 119.351 120.400 -0.218 0.000 2.057 104 K HA -0.132 4.190 4.320 0.003 0.000 0.207 104 K C 0.735 176.866 176.600 -0.782 0.000 1.049 104 K CA 1.389 57.306 56.287 -0.616 0.000 0.931 104 K CB 0.043 31.952 32.500 -0.984 0.000 0.714 104 K HN 0.314 nan 8.250 nan 0.000 0.440 105 Y N -0.613 119.743 120.300 0.094 0.000 2.707 105 Y HA 0.287 4.838 4.550 0.002 0.000 0.249 105 Y C 0.498 176.423 175.900 0.042 0.000 1.166 105 Y CA -0.786 57.350 58.100 0.060 0.000 1.184 105 Y CB 0.568 39.076 38.460 0.080 0.000 1.240 105 Y HN -0.102 nan 8.280 nan 0.000 0.547 106 R N 0.000 120.578 120.500 0.130 0.000 2.786 106 R HA 0.000 4.342 4.340 0.003 0.000 0.208 106 R CA 0.000 56.127 56.100 0.046 0.000 0.921 106 R CB 0.000 30.268 30.300 -0.053 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535