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_L 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 52.035 52.037 -0.003 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 D N 0.228 120.630 120.400 0.004 0.000 2.432 2 D HA 0.465 5.105 4.640 0.000 0.000 0.258 2 D C 1.263 177.577 176.300 0.023 0.000 1.146 2 D CA -0.583 53.422 54.000 0.009 0.000 1.015 2 D CB 0.397 41.202 40.800 0.010 0.000 1.107 2 D HN 0.428 nan 8.370 nan 0.000 0.529 3 L N -0.411 120.835 121.223 0.039 0.000 2.021 3 L HA -0.298 4.042 4.340 0.000 0.000 0.215 3 L C 2.016 178.938 176.870 0.086 0.000 1.074 3 L CA 1.955 56.842 54.840 0.079 0.000 0.760 3 L CB -0.276 41.850 42.059 0.113 0.000 0.889 3 L HN 0.449 nan 8.230 nan 0.000 0.433 4 E N -0.139 120.099 120.200 0.064 0.000 2.077 4 E HA -0.225 4.125 4.350 0.000 0.000 0.193 4 E C 1.845 178.476 176.600 0.051 0.000 0.989 4 E CA 1.493 57.927 56.400 0.057 0.000 0.800 4 E CB -0.234 29.489 29.700 0.038 0.000 0.746 4 E HN 0.510 nan 8.360 nan 0.000 0.452 5 D N 0.373 120.796 120.400 0.039 0.000 2.084 5 D HA -0.117 4.523 4.640 0.000 0.000 0.194 5 D C 1.581 177.904 176.300 0.038 0.000 0.990 5 D CA 0.899 54.918 54.000 0.031 0.000 0.826 5 D CB -0.390 40.422 40.800 0.020 0.000 0.971 5 D HN 0.114 nan 8.370 nan 0.000 0.453 6 N N 0.401 119.126 118.700 0.040 0.000 2.205 6 N HA -0.111 4.629 4.740 0.000 0.000 0.186 6 N C 1.803 177.360 175.510 0.079 0.000 1.015 6 N CA 0.699 53.776 53.050 0.045 0.000 0.862 6 N CB -0.196 38.306 38.487 0.025 0.000 0.986 6 N HN 0.209 nan 8.380 nan 0.000 0.429 7 M N 0.734 120.395 119.600 0.102 0.000 2.200 7 M HA -0.049 4.431 4.480 0.000 0.000 0.265 7 M C 2.069 178.424 176.300 0.091 0.000 1.066 7 M CA 0.942 56.319 55.300 0.129 0.000 1.127 7 M CB -0.914 31.776 32.600 0.149 0.000 1.379 7 M HN 0.227 nan 8.290 nan 0.000 0.420 8 E N -0.194 120.045 120.200 0.065 0.000 2.051 8 E HA -0.163 4.187 4.350 0.000 0.000 0.192 8 E C 1.706 178.332 176.600 0.044 0.000 0.991 8 E CA 1.892 58.320 56.400 0.048 0.000 0.799 8 E CB 0.198 29.919 29.700 0.036 0.000 0.748 8 E HN 0.400 nan 8.360 nan 0.000 0.449 9 T N 1.432 116.012 114.554 0.042 0.000 2.674 9 T HA -0.165 4.185 4.350 0.000 0.000 0.265 9 T C 1.715 176.440 174.700 0.042 0.000 1.039 9 T CA 1.008 63.130 62.100 0.035 0.000 1.150 9 T CB -0.253 68.633 68.868 0.030 0.000 0.864 9 T HN 0.057 nan 8.240 nan 0.000 0.427 10 L N 1.872 123.129 121.223 0.057 0.000 1.990 10 L HA -0.118 4.222 4.340 0.000 0.000 0.213 10 L C 2.316 179.219 176.870 0.055 0.000 1.072 10 L CA 1.716 56.594 54.840 0.063 0.000 0.755 10 L CB -1.398 40.717 42.059 0.094 0.000 0.889 10 L HN 0.254 nan 8.230 nan 0.000 0.432 11 N N -0.621 118.115 118.700 0.061 0.000 2.106 11 N HA -0.172 4.568 4.740 0.000 0.000 0.188 11 N C 1.466 176.999 175.510 0.038 0.000 1.029 11 N CA 1.426 54.508 53.050 0.053 0.000 0.848 11 N CB -0.047 38.474 38.487 0.057 0.000 1.007 11 N HN 0.288 nan 8.380 nan 0.000 0.423 12 D N -0.433 119.986 120.400 0.033 0.000 2.144 12 D HA -0.070 4.570 4.640 0.000 0.000 0.200 12 D C 1.321 177.634 176.300 0.022 0.000 0.978 12 D CA 0.924 54.939 54.000 0.025 0.000 0.833 12 D CB -0.496 40.317 40.800 0.022 0.000 0.961 12 D HN 0.418 nan 8.370 nan 0.000 0.470 13 N N -0.106 118.608 118.700 0.023 0.000 2.331 13 N HA -0.061 4.679 4.740 0.000 0.000 0.180 13 N C 1.572 177.093 175.510 0.019 0.000 1.019 13 N CA 0.057 53.119 53.050 0.020 0.000 0.881 13 N CB 0.031 38.529 38.487 0.020 0.000 0.972 13 N HN -0.022 nan 8.380 nan 0.000 0.435 14 L N 1.523 122.759 121.223 0.022 0.000 2.083 14 L HA -0.101 4.239 4.340 0.000 0.000 0.209 14 L C 1.661 178.541 176.870 0.016 0.000 1.083 14 L CA 1.697 56.548 54.840 0.019 0.000 0.752 14 L CB -0.230 41.843 42.059 0.023 0.000 0.899 14 L HN 0.047 nan 8.230 nan 0.000 0.433 15 K N -1.659 118.752 120.400 0.018 0.000 2.057 15 K HA -0.095 4.225 4.320 0.000 0.000 0.206 15 K C 1.975 178.583 176.600 0.012 0.000 1.050 15 K CA 1.269 57.565 56.287 0.015 0.000 0.935 15 K CB -0.269 32.240 32.500 0.015 0.000 0.715 15 K HN 0.159 nan 8.250 nan 0.000 0.439 16 V N 1.804 121.726 119.914 0.012 0.000 2.392 16 V HA -0.256 3.864 4.120 0.000 0.000 0.249 16 V C 2.113 178.212 176.094 0.009 0.000 1.059 16 V CA 1.633 63.939 62.300 0.010 0.000 1.051 16 V CB -0.361 31.468 31.823 0.010 0.000 0.658 16 V HN 0.273 nan 8.190 nan 0.000 0.455 17 I N -0.272 120.304 120.570 0.010 0.000 2.179 17 I HA -0.269 3.901 4.170 0.000 0.000 0.242 17 I C 2.502 178.623 176.117 0.008 0.000 1.088 17 I CA 1.699 63.005 61.300 0.009 0.000 1.357 17 I CB -0.442 37.564 38.000 0.009 0.000 1.051 17 I HN 0.365 nan 8.210 nan 0.000 0.409 18 E N 0.792 120.998 120.200 0.008 0.000 2.130 18 E HA -0.258 4.092 4.350 0.000 0.000 0.196 18 E C 1.701 178.305 176.600 0.007 0.000 0.998 18 E CA 1.290 57.694 56.400 0.007 0.000 0.806 18 E CB -0.017 29.688 29.700 0.008 0.000 0.738 18 E HN 0.530 nan 8.360 nan 0.000 0.459 19 K N -0.296 120.109 120.400 0.007 0.000 2.358 19 K HA 0.269 4.589 4.320 0.000 0.000 0.200 19 K C 0.248 176.851 176.600 0.005 0.000 1.030 19 K CA -0.091 56.200 56.287 0.006 0.000 1.097 19 K CB 1.070 33.574 32.500 0.006 0.000 0.862 19 K HN -0.054 nan 8.250 nan 0.000 0.534 20 A N 1.904 124.727 122.820 0.006 0.000 2.511 20 A HA -0.060 4.260 4.320 0.000 0.000 0.242 20 A C 0.533 178.120 177.584 0.004 0.000 1.069 20 A CA 0.125 52.165 52.037 0.005 0.000 0.763 20 A CB 0.205 19.208 19.000 0.005 0.000 1.001 20 A HN 0.106 nan 8.150 nan 0.000 0.498 21 D N 0.418 120.820 120.400 0.004 0.000 2.301 21 D HA 0.013 4.653 4.640 0.000 0.000 0.206 21 D C 0.131 176.433 176.300 0.003 0.000 0.979 21 D CA 1.110 55.112 54.000 0.003 0.000 0.874 21 D CB 0.162 40.964 40.800 0.002 0.000 0.968 21 D HN 0.846 nan 8.370 nan 0.000 0.510 22 N N -2.058 116.643 118.700 0.002 0.000 2.774 22 N HA 0.437 5.177 4.740 0.000 0.000 0.264 22 N C 0.263 175.774 175.510 0.002 0.000 1.415 22 N CA -0.357 52.694 53.050 0.002 0.000 0.815 22 N CB 1.065 39.553 38.487 0.001 0.000 1.514 22 N HN -0.225 nan 8.380 nan 0.000 0.523 23 A N -0.021 122.800 122.820 0.001 0.000 1.930 23 A HA 0.129 4.449 4.320 0.000 0.000 0.217 23 A C 2.119 179.702 177.584 -0.001 0.000 1.175 23 A CA 1.872 53.910 52.037 0.000 0.000 0.627 23 A CB -1.527 17.472 19.000 -0.002 0.000 0.815 23 A HN 0.847 nan 8.150 nan 0.000 0.443 24 A N -0.400 122.418 122.820 -0.002 0.000 1.859 24 A HA -0.292 4.028 4.320 0.000 0.000 0.217 24 A C 2.122 179.706 177.584 -0.001 0.000 1.198 24 A CA 1.893 53.928 52.037 -0.003 0.000 0.629 24 A CB -0.813 18.185 19.000 -0.003 0.000 0.830 24 A HN 0.634 nan 8.150 nan 0.000 0.446 25 Q N -0.740 119.061 119.800 0.001 0.000 2.112 25 Q HA -0.159 4.181 4.340 0.000 0.000 0.206 25 Q C 2.180 178.183 176.000 0.004 0.000 0.987 25 Q CA 1.796 57.601 55.803 0.002 0.000 0.858 25 Q CB -0.433 28.307 28.738 0.003 0.000 0.905 25 Q HN 0.507 nan 8.270 nan 0.000 0.420 26 V N 1.023 120.940 119.914 0.004 0.000 2.295 26 V HA -0.278 3.842 4.120 0.000 0.000 0.246 26 V C 2.267 178.364 176.094 0.005 0.000 1.049 26 V CA 1.956 64.260 62.300 0.006 0.000 1.024 26 V CB -0.465 31.362 31.823 0.007 0.000 0.648 26 V HN 0.320 nan 8.190 nan 0.000 0.447 27 K N -0.227 120.175 120.400 0.003 0.000 2.057 27 K HA -0.251 4.069 4.320 0.000 0.000 0.207 27 K C 1.964 178.565 176.600 0.001 0.000 1.049 27 K CA 1.972 58.260 56.287 0.001 0.000 0.931 27 K CB -0.255 32.243 32.500 -0.004 0.000 0.714 27 K HN 0.454 nan 8.250 nan 0.000 0.440 28 D N 0.049 120.449 120.400 0.001 0.000 2.117 28 D HA -0.082 4.558 4.640 0.000 0.000 0.198 28 D C 1.685 177.988 176.300 0.004 0.000 0.982 28 D CA 1.369 55.370 54.000 0.002 0.000 0.828 28 D CB -0.081 40.719 40.800 0.001 0.000 0.967 28 D HN 0.302 nan 8.370 nan 0.000 0.464 29 A N 0.214 123.037 122.820 0.006 0.000 1.908 29 A HA -0.115 4.205 4.320 0.000 0.000 0.218 29 A C 2.476 180.066 177.584 0.010 0.000 1.181 29 A CA 1.125 53.167 52.037 0.008 0.000 0.627 29 A CB -0.819 18.187 19.000 0.009 0.000 0.818 29 A HN 0.367 nan 8.150 nan 0.000 0.445 30 L N -0.987 120.241 121.223 0.008 0.000 2.156 30 L HA -0.104 4.236 4.340 0.000 0.000 0.208 30 L C 2.659 179.533 176.870 0.007 0.000 1.095 30 L CA 1.461 56.307 54.840 0.009 0.000 0.770 30 L CB -0.560 41.504 42.059 0.009 0.000 0.914 30 L HN 0.335 nan 8.230 nan 0.000 0.439 31 T N -0.599 113.958 114.554 0.005 0.000 2.821 31 T HA -0.161 4.189 4.350 0.000 0.000 0.267 31 T C 1.936 176.638 174.700 0.003 0.000 1.046 31 T CA 1.131 63.232 62.100 0.002 0.000 1.139 31 T CB 0.022 68.889 68.868 -0.000 0.000 0.871 31 T HN 0.225 nan 8.240 nan 0.000 0.454 32 K N 0.736 121.139 120.400 0.006 0.000 2.026 32 K HA 0.059 4.379 4.320 0.000 0.000 0.208 32 K C 2.361 178.968 176.600 0.011 0.000 1.048 32 K CA 1.259 57.550 56.287 0.007 0.000 0.929 32 K CB -0.212 32.294 32.500 0.009 0.000 0.713 32 K HN 0.293 nan 8.250 nan 0.000 0.439 33 M N 0.043 119.653 119.600 0.016 0.000 2.149 33 M HA -0.215 4.265 4.480 0.000 0.000 0.261 33 M C 2.329 178.643 176.300 0.023 0.000 1.064 33 M CA 1.536 56.850 55.300 0.024 0.000 1.102 33 M CB -0.263 32.352 32.600 0.025 0.000 1.369 33 M HN 0.115 nan 8.290 nan 0.000 0.408 34 R N 0.353 120.861 120.500 0.013 0.000 2.082 34 R HA -0.160 4.180 4.340 0.000 0.000 0.234 34 R C 2.299 178.599 176.300 0.000 0.000 1.136 34 R CA 1.872 57.977 56.100 0.007 0.000 0.935 34 R CB -0.415 29.884 30.300 -0.001 0.000 0.842 34 R HN 0.392 nan 8.270 nan 0.000 0.430 35 A N 0.658 123.476 122.820 -0.004 0.000 1.892 35 A HA -0.208 4.112 4.320 0.000 0.000 0.218 35 A C 2.342 179.914 177.584 -0.019 0.000 1.188 35 A CA 2.062 54.092 52.037 -0.012 0.000 0.631 35 A CB -0.902 18.093 19.000 -0.009 0.000 0.822 35 A HN 0.562 nan 8.150 nan 0.000 0.447 36 A N -0.375 122.441 122.820 -0.006 0.000 1.902 36 A HA 0.152 4.472 4.320 0.000 0.000 0.217 36 A C 2.514 180.083 177.584 -0.025 0.000 1.181 36 A CA 2.195 54.229 52.037 -0.006 0.000 0.623 36 A CB -1.015 17.997 19.000 0.021 0.000 0.818 36 A HN 1.106 nan 8.150 nan 0.000 0.443 37 A N -0.172 122.653 122.820 0.008 0.000 1.877 37 A HA -0.042 4.278 4.320 0.000 0.000 0.216 37 A C 2.119 179.613 177.584 -0.151 0.000 1.186 37 A CA 1.492 53.545 52.037 0.028 0.000 0.620 37 A CB -0.648 18.439 19.000 0.144 0.000 0.822 37 A HN 0.472 nan 8.150 nan 0.000 0.443 38 L N -0.691 120.478 121.223 -0.089 0.000 2.265 38 L HA -0.162 4.178 4.340 0.000 0.000 0.215 38 L C 2.191 178.970 176.870 -0.152 0.000 1.117 38 L CA 1.504 56.280 54.840 -0.108 0.000 0.782 38 L CB -0.424 41.603 42.059 -0.054 0.000 0.914 38 L HN 0.424 nan 8.230 nan 0.000 0.441 39 D N -0.078 120.235 120.400 -0.145 0.000 2.183 39 D HA -0.063 4.577 4.640 0.000 0.000 0.205 39 D C 2.178 178.364 176.300 -0.191 0.000 0.962 39 D CA 1.060 54.984 54.000 -0.126 0.000 0.849 39 D CB 0.235 40.991 40.800 -0.073 0.000 0.978 39 D HN 0.162 nan 8.370 nan 0.000 0.488 40 A N 0.197 122.833 122.820 -0.305 0.000 2.015 40 A HA -0.165 4.155 4.320 0.000 0.000 0.219 40 A C 2.106 179.289 177.584 -0.669 0.000 1.163 40 A CA 1.345 53.133 52.037 -0.415 0.000 0.646 40 A CB -0.707 18.031 19.000 -0.435 0.000 0.806 40 A HN 0.343 nan 8.150 nan 0.000 0.448 41 Q N -0.169 119.125 119.800 -0.844 0.000 2.234 41 Q HA -0.170 4.170 4.340 0.000 0.000 0.206 41 Q C 1.111 177.011 176.000 -0.167 0.000 0.980 41 Q CA 1.616 57.041 55.803 -0.631 0.000 0.869 41 Q CB -0.058 28.472 28.738 -0.346 0.000 0.912 41 Q HN 0.663 nan 8.270 nan 0.000 0.436 42 K N -0.530 119.790 120.400 -0.133 0.000 2.458 42 K HA 0.200 4.520 4.320 0.000 0.000 0.194 42 K C -0.259 176.333 176.600 -0.013 0.000 1.024 42 K CA 0.122 56.382 56.287 -0.044 0.000 1.108 42 K CB 0.825 33.295 32.500 -0.050 0.000 0.846 42 K HN 0.075 nan 8.250 nan 0.000 0.518 43 A N 0.700 123.529 122.820 0.015 0.000 2.325 43 A HA 0.430 4.750 4.320 0.000 0.000 0.333 43 A C -0.380 177.206 177.584 0.004 0.000 1.155 43 A CA -0.617 51.434 52.037 0.023 0.000 0.814 43 A CB 0.821 19.842 19.000 0.035 0.000 1.206 43 A HN 0.084 nan 8.150 nan 0.000 0.482 44 T N 4.752 119.258 114.554 -0.079 0.000 2.728 44 T HA 0.490 4.840 4.350 0.000 0.000 0.296 44 T C -2.396 172.170 174.700 -0.223 0.000 0.940 44 T CA -0.755 61.227 62.100 -0.197 0.000 1.013 44 T CB 0.646 69.435 68.868 -0.131 0.000 0.912 44 T HN 0.559 nan 8.240 nan 0.000 0.484 45 P HA 0.212 nan 4.420 nan 0.000 0.271 45 P C -2.169 175.039 177.300 -0.153 0.000 1.218 45 P CA -1.629 61.313 63.100 -0.264 0.000 0.780 45 P CB 0.635 32.068 31.700 -0.445 0.000 0.901 46 P HA -0.211 nan 4.420 nan 0.000 0.217 46 P C 1.322 178.601 177.300 -0.035 0.000 1.158 46 P CA 1.962 65.042 63.100 -0.034 0.000 0.887 46 P CB -0.095 31.604 31.700 -0.003 0.000 0.792 47 K N -1.189 119.202 120.400 -0.015 0.000 2.360 47 K HA -0.036 4.284 4.320 0.000 0.000 0.201 47 K C 1.366 177.958 176.600 -0.014 0.000 1.046 47 K CA 0.910 57.206 56.287 0.014 0.000 0.940 47 K CB -0.532 32.019 32.500 0.085 0.000 0.748 47 K HN 0.201 nan 8.250 nan 0.000 0.465 48 L N -0.232 120.936 121.223 -0.092 0.000 3.014 48 L HA 0.165 4.505 4.340 0.000 0.000 0.263 48 L C 0.810 177.613 176.870 -0.111 0.000 1.207 48 L CA -0.081 54.685 54.840 -0.124 0.000 1.017 48 L CB 0.307 42.202 42.059 -0.273 0.000 1.360 48 L HN 0.125 nan 8.230 nan 0.000 0.560 49 E N 0.882 121.035 120.200 -0.079 0.000 2.274 49 E HA -0.177 4.173 4.350 0.000 0.000 0.194 49 E C 0.915 177.488 176.600 -0.044 0.000 0.996 49 E CA 1.175 57.537 56.400 -0.063 0.000 0.840 49 E CB 0.144 29.815 29.700 -0.048 0.000 0.772 49 E HN 0.558 nan 8.360 nan 0.000 0.491 50 D N 0.595 120.975 120.400 -0.033 0.000 2.349 50 D HA -0.036 4.604 4.640 0.000 0.000 0.224 50 D C 0.286 176.573 176.300 -0.022 0.000 1.029 50 D CA 0.314 54.300 54.000 -0.022 0.000 0.879 50 D CB 0.137 40.929 40.800 -0.012 0.000 0.906 50 D HN -0.154 nan 8.370 nan 0.000 0.528 51 K N 0.785 121.165 120.400 -0.034 0.000 2.159 51 K HA 0.254 4.574 4.320 0.000 0.000 0.266 51 K C -0.119 176.463 176.600 -0.031 0.000 0.975 51 K CA -0.625 55.643 56.287 -0.031 0.000 0.865 51 K CB 2.058 34.532 32.500 -0.043 0.000 1.087 51 K HN -0.041 nan 8.250 nan 0.000 0.446 52 S N 3.086 118.775 115.700 -0.018 0.000 2.568 52 S HA 0.057 4.527 4.470 0.000 0.000 0.282 52 S C -1.210 173.381 174.600 -0.016 0.000 1.338 52 S CA -0.986 57.206 58.200 -0.014 0.000 1.045 52 S CB 0.398 63.595 63.200 -0.005 0.000 0.873 52 S HN 0.358 nan 8.310 nan 0.000 0.516 53 P HA -0.044 nan 4.420 nan 0.000 0.221 53 P C 0.775 178.077 177.300 0.003 0.000 1.150 53 P CA 0.748 63.844 63.100 -0.007 0.000 0.800 53 P CB -0.001 31.697 31.700 -0.004 0.000 0.787 54 D N -0.066 120.336 120.400 0.003 0.000 2.310 54 D HA -0.055 4.585 4.640 0.000 0.000 0.212 54 D C 0.626 176.932 176.300 0.010 0.000 0.965 54 D CA 0.403 54.407 54.000 0.007 0.000 0.879 54 D CB -0.485 40.318 40.800 0.005 0.000 0.921 54 D HN -0.022 nan 8.370 nan 0.000 0.510 55 S N -0.190 115.515 115.700 0.008 0.000 2.563 55 S HA 0.036 4.506 4.470 0.000 0.000 0.284 55 S C -1.507 173.108 174.600 0.025 0.000 1.331 55 S CA -1.176 57.032 58.200 0.013 0.000 1.047 55 S CB 1.130 64.333 63.200 0.004 0.000 0.859 55 S HN -0.008 nan 8.310 nan 0.000 0.514 56 P HA -0.105 nan 4.420 nan 0.000 0.216 56 P C 0.812 178.161 177.300 0.081 0.000 1.153 56 P CA 1.269 64.401 63.100 0.053 0.000 0.858 56 P CB 0.124 31.856 31.700 0.053 0.000 0.789 57 E N -1.495 118.757 120.200 0.087 0.000 2.072 57 E HA -0.092 4.258 4.350 0.000 0.000 0.190 57 E C 2.063 178.649 176.600 -0.024 0.000 0.982 57 E CA 1.110 57.583 56.400 0.122 0.000 0.803 57 E CB -0.693 29.105 29.700 0.162 0.000 0.755 57 E HN 0.143 nan 8.360 nan 0.000 0.453 58 M N 0.076 119.657 119.600 -0.033 0.000 2.132 58 M HA -0.141 4.339 4.480 0.000 0.000 0.263 58 M C 2.313 178.653 176.300 0.066 0.000 1.065 58 M CA 1.038 56.321 55.300 -0.029 0.000 1.122 58 M CB -0.895 31.685 32.600 -0.034 0.000 1.365 58 M HN 0.290 nan 8.290 nan 0.000 0.411 59 C N 0.536 119.869 119.300 0.055 0.000 2.413 59 C HA -0.188 4.272 4.460 0.000 0.000 0.276 59 C C 2.436 177.475 174.990 0.082 0.000 1.248 59 C CA 1.307 60.364 59.018 0.063 0.000 1.742 59 C CB -1.203 26.562 27.740 0.041 0.000 2.017 59 C HN 0.580 nan 8.230 nan 0.000 0.481 60 D N -0.259 120.201 120.400 0.101 0.000 2.117 60 D HA -0.162 4.478 4.640 0.000 0.000 0.197 60 D C 1.860 178.250 176.300 0.149 0.000 0.987 60 D CA 1.062 55.146 54.000 0.139 0.000 0.829 60 D CB -0.338 40.601 40.800 0.231 0.000 0.961 60 D HN 0.429 nan 8.370 nan 0.000 0.460 61 F N 1.202 121.091 119.950 -0.101 0.000 2.043 61 F HA -0.224 4.303 4.527 -0.000 0.000 0.297 61 F C 2.205 178.056 175.800 0.086 0.000 1.121 61 F CA 2.231 60.130 58.000 -0.168 0.000 1.199 61 F CB -0.764 37.998 39.000 -0.397 0.000 0.968 61 F HN 0.033 nan 8.300 nan 0.000 0.478 62 A N 0.137 123.080 122.820 0.205 0.000 1.933 62 A HA -0.053 4.267 4.320 0.000 0.000 0.218 62 A C 2.371 180.037 177.584 0.137 0.000 1.175 62 A CA 1.797 53.954 52.037 0.201 0.000 0.628 62 A CB -1.575 17.530 19.000 0.176 0.000 0.814 62 A HN 0.557 nan 8.150 nan 0.000 0.444 63 A N -0.396 122.466 122.820 0.069 0.000 1.933 63 A HA 0.138 4.458 4.320 0.000 0.000 0.218 63 A C 2.431 180.024 177.584 0.014 0.000 1.175 63 A CA 1.827 53.886 52.037 0.035 0.000 0.628 63 A CB -1.447 17.553 19.000 0.000 0.000 0.814 63 A HN 0.782 nan 8.150 nan 0.000 0.444 64 G N -0.843 107.903 108.800 -0.089 0.000 2.505 64 G HA2 -0.275 3.685 3.960 0.000 0.000 0.220 64 G HA3 -0.275 3.685 3.960 0.000 0.000 0.220 64 G C 1.358 176.055 174.900 -0.337 0.000 1.145 64 G CA 1.317 46.262 45.100 -0.260 0.000 0.761 64 G HN 0.497 nan 8.290 nan 0.000 0.571 65 F N -0.395 119.469 119.950 -0.144 0.000 2.259 65 F HA 0.092 4.619 4.527 -0.000 0.000 0.298 65 F C 2.369 178.154 175.800 -0.024 0.000 1.088 65 F CA 1.202 59.136 58.000 -0.110 0.000 1.358 65 F CB -0.445 38.468 39.000 -0.146 0.000 1.040 65 F HN 0.276 nan 8.300 nan 0.000 0.505 66 H N 0.528 119.649 119.070 0.084 0.000 2.321 66 H HA -0.169 4.387 4.556 0.000 0.000 0.300 66 H C 2.232 177.564 175.328 0.007 0.000 1.087 66 H CA 2.103 58.176 56.048 0.042 0.000 1.319 66 H CB -0.013 29.767 29.762 0.030 0.000 1.379 66 H HN 0.017 nan 8.280 nan 0.000 0.501 67 I N 0.244 120.916 120.570 0.171 0.000 2.163 67 I HA -0.243 3.927 4.170 0.000 0.000 0.243 67 I C 2.513 178.623 176.117 -0.010 0.000 1.085 67 I CA 0.987 62.327 61.300 0.068 0.000 1.347 67 I CB -1.222 36.785 38.000 0.012 0.000 1.044 67 I HN 0.363 nan 8.210 nan 0.000 0.408 68 L N 0.717 121.918 121.223 -0.036 0.000 1.989 68 L HA -0.176 4.164 4.340 0.000 0.000 0.211 68 L C 2.596 179.454 176.870 -0.019 0.000 1.071 68 L CA 1.601 56.416 54.840 -0.041 0.000 0.749 68 L CB -0.467 41.563 42.059 -0.048 0.000 0.890 68 L HN -0.058 nan 8.230 nan 0.000 0.431 69 V N -0.047 119.857 119.914 -0.016 0.000 2.287 69 V HA -0.279 3.841 4.120 0.000 0.000 0.248 69 V C 2.608 178.659 176.094 -0.073 0.000 1.053 69 V CA 1.931 64.204 62.300 -0.044 0.000 1.027 69 V CB -1.691 30.090 31.823 -0.070 0.000 0.646 69 V HN 0.661 nan 8.190 nan 0.000 0.447 70 G N -1.047 107.686 108.800 -0.112 0.000 2.513 70 G HA2 -0.326 3.634 3.960 0.000 0.000 0.219 70 G HA3 -0.326 3.634 3.960 0.000 0.000 0.219 70 G C 1.487 176.361 174.900 -0.042 0.000 1.160 70 G CA 1.100 46.149 45.100 -0.086 0.000 0.767 70 G HN 0.570 nan 8.290 nan 0.000 0.571 71 Q N -0.276 119.504 119.800 -0.033 0.000 2.084 71 Q HA 0.000 4.340 4.340 0.000 0.000 0.202 71 Q C 2.664 178.655 176.000 -0.016 0.000 0.978 71 Q CA 0.977 56.766 55.803 -0.024 0.000 0.844 71 Q CB -0.200 28.523 28.738 -0.026 0.000 0.898 71 Q HN 0.539 nan 8.270 nan 0.000 0.426 72 I N 1.147 121.709 120.570 -0.014 0.000 2.335 72 I HA -0.277 3.893 4.170 0.000 0.000 0.251 72 I C 1.486 177.604 176.117 0.002 0.000 1.129 72 I CA 0.995 62.292 61.300 -0.004 0.000 1.402 72 I CB -0.144 37.855 38.000 -0.001 0.000 1.069 72 I HN 0.137 nan 8.210 nan 0.000 0.424 73 D N 0.542 120.939 120.400 -0.005 0.000 2.183 73 D HA -0.151 4.489 4.640 0.000 0.000 0.203 73 D C 1.771 178.092 176.300 0.035 0.000 0.969 73 D CA 0.992 54.998 54.000 0.010 0.000 0.842 73 D CB -0.267 40.529 40.800 -0.005 0.000 0.957 73 D HN 0.271 nan 8.370 nan 0.000 0.484 74 D N 0.451 120.858 120.400 0.011 0.000 2.097 74 D HA -0.103 4.537 4.640 0.000 0.000 0.195 74 D C 1.973 178.295 176.300 0.037 0.000 0.989 74 D CA 1.305 55.307 54.000 0.004 0.000 0.827 74 D CB -0.217 40.569 40.800 -0.025 0.000 0.966 74 D HN 0.142 nan 8.370 nan 0.000 0.456 75 A N 0.787 123.623 122.820 0.027 0.000 1.968 75 A HA -0.060 4.260 4.320 0.000 0.000 0.217 75 A C 2.199 179.811 177.584 0.047 0.000 1.169 75 A CA 0.496 52.552 52.037 0.032 0.000 0.638 75 A CB -0.514 18.496 19.000 0.016 0.000 0.812 75 A HN 0.201 nan 8.150 nan 0.000 0.446 76 L N -0.924 120.327 121.223 0.048 0.000 2.056 76 L HA -0.191 4.149 4.340 0.000 0.000 0.207 76 L C 2.421 179.327 176.870 0.060 0.000 1.078 76 L CA 2.528 57.392 54.840 0.040 0.000 0.749 76 L CB -0.908 41.168 42.059 0.028 0.000 0.901 76 L HN 0.727 nan 8.230 nan 0.000 0.433 77 H N -0.301 118.764 119.070 -0.009 0.000 2.319 77 H HA -0.203 4.353 4.556 0.000 0.000 0.299 77 H C 2.319 177.644 175.328 -0.006 0.000 1.092 77 H CA 2.084 58.128 56.048 -0.007 0.000 1.302 77 H CB 0.083 29.841 29.762 -0.008 0.000 1.373 77 H HN 0.262 nan 8.280 nan 0.000 0.497 78 L N -0.305 121.044 121.223 0.210 0.000 2.056 78 L HA -0.088 4.252 4.340 0.000 0.000 0.207 78 L C 2.916 179.818 176.870 0.055 0.000 1.078 78 L CA 0.844 55.764 54.840 0.135 0.000 0.749 78 L CB -0.526 41.586 42.059 0.087 0.000 0.901 78 L HN 0.418 nan 8.230 nan 0.000 0.433 79 A N 0.216 123.058 122.820 0.036 0.000 1.902 79 A HA -0.260 4.060 4.320 0.000 0.000 0.217 79 A C 2.048 179.626 177.584 -0.009 0.000 1.181 79 A CA 2.201 54.245 52.037 0.012 0.000 0.623 79 A CB -0.892 18.114 19.000 0.010 0.000 0.818 79 A HN 0.488 nan 8.150 nan 0.000 0.443 80 N N -0.916 117.767 118.700 -0.029 0.000 2.205 80 N HA -0.173 4.567 4.740 0.000 0.000 0.186 80 N C 1.402 176.868 175.510 -0.073 0.000 1.015 80 N CA 1.216 54.226 53.050 -0.065 0.000 0.862 80 N CB -0.063 38.353 38.487 -0.119 0.000 0.986 80 N HN 0.386 nan 8.380 nan 0.000 0.429 81 E N -0.571 119.591 120.200 -0.063 0.000 2.482 81 E HA 0.093 4.443 4.350 0.000 0.000 0.196 81 E C 0.995 177.587 176.600 -0.013 0.000 1.047 81 E CA 0.461 56.838 56.400 -0.039 0.000 0.869 81 E CB -0.147 29.555 29.700 0.004 0.000 0.836 81 E HN 0.394 nan 8.360 nan 0.000 0.520 82 G N 0.950 109.744 108.800 -0.009 0.000 2.148 82 G HA2 -0.354 3.606 3.960 0.000 0.000 0.254 82 G HA3 -0.354 3.606 3.960 0.000 0.000 0.254 82 G C 0.134 175.037 174.900 0.005 0.000 0.981 82 G CA 0.325 45.423 45.100 -0.003 0.000 0.670 82 G HN 0.261 nan 8.290 nan 0.000 0.528 83 K N 1.118 121.526 120.400 0.012 0.000 2.187 83 K HA 0.441 4.761 4.320 0.000 0.000 0.242 83 K C 1.859 178.469 176.600 0.015 0.000 1.179 83 K CA -0.215 56.082 56.287 0.017 0.000 1.097 83 K CB 0.829 33.346 32.500 0.028 0.000 1.634 83 K HN 0.139 nan 8.250 nan 0.000 0.335 84 V N 1.845 121.765 119.914 0.010 0.000 2.250 84 V HA -0.369 3.751 4.120 0.000 0.000 0.250 84 V C 2.077 178.176 176.094 0.009 0.000 1.060 84 V CA 1.843 64.148 62.300 0.009 0.000 1.030 84 V CB -0.323 31.504 31.823 0.006 0.000 0.643 84 V HN 0.617 nan 8.190 nan 0.000 0.445 85 K N -0.102 120.303 120.400 0.009 0.000 2.062 85 K HA -0.137 4.183 4.320 0.000 0.000 0.205 85 K C 2.200 178.804 176.600 0.008 0.000 1.051 85 K CA 1.397 57.688 56.287 0.007 0.000 0.941 85 K CB -0.226 32.278 32.500 0.006 0.000 0.719 85 K HN 0.681 nan 8.250 nan 0.000 0.440 86 E N 0.898 121.104 120.200 0.010 0.000 2.150 86 E HA -0.148 4.202 4.350 0.000 0.000 0.193 86 E C 1.927 178.534 176.600 0.012 0.000 0.985 86 E CA 1.162 57.568 56.400 0.010 0.000 0.814 86 E CB -0.247 29.460 29.700 0.012 0.000 0.752 86 E HN 0.248 nan 8.360 nan 0.000 0.466 87 A N 1.785 124.615 122.820 0.017 0.000 1.902 87 A HA -0.224 4.096 4.320 0.000 0.000 0.217 87 A C 2.255 179.846 177.584 0.011 0.000 1.181 87 A CA 1.629 53.677 52.037 0.017 0.000 0.623 87 A CB -0.561 18.451 19.000 0.020 0.000 0.818 87 A HN 0.251 nan 8.150 nan 0.000 0.443 88 Q N -0.763 119.042 119.800 0.009 0.000 2.124 88 Q HA -0.081 4.259 4.340 0.000 0.000 0.202 88 Q C 2.364 178.367 176.000 0.004 0.000 0.977 88 Q CA 1.293 57.100 55.803 0.007 0.000 0.850 88 Q CB -0.346 28.395 28.738 0.006 0.000 0.901 88 Q HN 0.696 nan 8.270 nan 0.000 0.429 89 A N 0.816 123.638 122.820 0.004 0.000 1.929 89 A HA -0.032 4.288 4.320 0.000 0.000 0.216 89 A C 2.234 179.817 177.584 -0.002 0.000 1.176 89 A CA 1.366 53.403 52.037 0.001 0.000 0.628 89 A CB -0.556 18.445 19.000 0.000 0.000 0.816 89 A HN 0.379 nan 8.150 nan 0.000 0.444 90 A N -0.143 122.677 122.820 -0.000 0.000 1.930 90 A HA 0.248 4.568 4.320 0.000 0.000 0.217 90 A C 2.437 180.019 177.584 -0.004 0.000 1.175 90 A CA 1.742 53.778 52.037 -0.003 0.000 0.627 90 A CB -0.850 18.150 19.000 -0.000 0.000 0.815 90 A HN 0.972 nan 8.150 nan 0.000 0.443 91 A N -0.761 122.059 122.820 0.000 0.000 1.969 91 A HA -0.106 4.214 4.320 0.000 0.000 0.218 91 A C 1.969 179.551 177.584 -0.002 0.000 1.169 91 A CA 1.580 53.617 52.037 -0.000 0.000 0.635 91 A CB -0.363 18.639 19.000 0.004 0.000 0.810 91 A HN 0.412 nan 8.150 nan 0.000 0.445 92 E N 0.236 120.435 120.200 -0.002 0.000 2.110 92 E HA -0.193 4.157 4.350 0.000 0.000 0.193 92 E C 2.020 178.615 176.600 -0.008 0.000 0.988 92 E CA 1.268 57.666 56.400 -0.003 0.000 0.804 92 E CB -0.260 29.438 29.700 -0.002 0.000 0.745 92 E HN 0.776 nan 8.360 nan 0.000 0.458 93 Q N -0.186 119.607 119.800 -0.011 0.000 2.436 93 Q HA -0.001 4.339 4.340 0.000 0.000 0.209 93 Q C 2.312 178.298 176.000 -0.024 0.000 0.965 93 Q CA 0.187 55.980 55.803 -0.017 0.000 0.910 93 Q CB 0.091 28.820 28.738 -0.016 0.000 0.980 93 Q HN 0.269 nan 8.270 nan 0.000 0.491 94 L N 0.635 121.844 121.223 -0.023 0.000 2.131 94 L HA -0.216 4.124 4.340 0.000 0.000 0.210 94 L C 2.130 178.972 176.870 -0.046 0.000 1.092 94 L CA 1.211 56.031 54.840 -0.033 0.000 0.759 94 L CB -0.242 41.803 42.059 -0.024 0.000 0.903 94 L HN 0.155 nan 8.230 nan 0.000 0.435 95 K N -0.637 119.743 120.400 -0.033 0.000 2.113 95 K HA -0.179 4.141 4.320 0.000 0.000 0.208 95 K C 1.995 178.562 176.600 -0.054 0.000 1.047 95 K CA 1.838 58.104 56.287 -0.034 0.000 0.928 95 K CB -0.390 32.103 32.500 -0.012 0.000 0.716 95 K HN 0.324 nan 8.250 nan 0.000 0.446 96 T N 0.745 115.269 114.554 -0.050 0.000 2.720 96 T HA -0.146 4.204 4.350 0.000 0.000 0.268 96 T C 1.925 176.572 174.700 -0.088 0.000 1.037 96 T CA 1.892 63.959 62.100 -0.056 0.000 1.144 96 T CB -0.384 68.458 68.868 -0.043 0.000 0.864 96 T HN 0.299 nan 8.240 nan 0.000 0.444 97 T N 1.341 115.833 114.554 -0.104 0.000 2.777 97 T HA -0.115 4.235 4.350 0.000 0.000 0.266 97 T C 2.357 176.917 174.700 -0.234 0.000 1.040 97 T CA 1.195 63.204 62.100 -0.151 0.000 1.141 97 T CB -0.720 68.063 68.868 -0.142 0.000 0.868 97 T HN 0.479 nan 8.240 nan 0.000 0.444 98 C N 1.858 121.017 119.300 -0.235 0.000 2.413 98 C HA -0.113 4.347 4.460 0.000 0.000 0.277 98 C C 2.643 177.330 174.990 -0.504 0.000 1.228 98 C CA 0.745 59.531 59.018 -0.386 0.000 1.731 98 C CB -1.533 26.084 27.740 -0.205 0.000 2.042 98 C HN 0.657 nan 8.230 nan 0.000 0.468 99 N N 1.092 119.666 118.700 -0.209 0.000 2.188 99 N HA -0.062 4.678 4.740 0.000 0.000 0.184 99 N C 1.871 177.331 175.510 -0.082 0.000 1.018 99 N CA 1.156 54.160 53.050 -0.078 0.000 0.858 99 N CB -0.216 38.261 38.487 -0.017 0.000 0.989 99 N HN 0.548 nan 8.380 nan 0.000 0.426 100 A N 0.560 123.309 122.820 -0.118 0.000 1.877 100 A HA -0.182 4.138 4.320 0.000 0.000 0.216 100 A C 2.501 180.022 177.584 -0.106 0.000 1.186 100 A CA 1.104 53.082 52.037 -0.098 0.000 0.620 100 A CB -1.214 17.729 19.000 -0.095 0.000 0.822 100 A HN 0.534 nan 8.150 nan 0.000 0.443 101 C N -0.597 118.612 119.300 -0.152 0.000 2.429 101 C HA -0.147 4.313 4.460 0.000 0.000 0.277 101 C C 2.576 177.607 174.990 0.067 0.000 1.262 101 C CA 1.484 60.462 59.018 -0.067 0.000 1.733 101 C CB -1.687 25.919 27.740 -0.223 0.000 2.010 101 C HN 0.744 nan 8.230 nan 0.000 0.483 102 H N -0.743 118.338 119.070 0.017 0.000 2.319 102 H HA -0.183 4.373 4.556 0.000 0.000 0.299 102 H C 2.385 177.712 175.328 -0.002 0.000 1.092 102 H CA 1.807 57.878 56.048 0.037 0.000 1.302 102 H CB -0.133 29.644 29.762 0.024 0.000 1.373 102 H HN 0.436 nan 8.280 nan 0.000 0.497 103 Q N 0.931 120.781 119.800 0.083 0.000 2.112 103 Q HA -0.158 4.182 4.340 0.000 0.000 0.206 103 Q C 2.001 177.956 176.000 -0.075 0.000 0.987 103 Q CA 1.730 57.532 55.803 -0.002 0.000 0.858 103 Q CB 0.124 28.843 28.738 -0.031 0.000 0.905 103 Q HN 0.427 nan 8.270 nan 0.000 0.420 104 K N -1.640 118.651 120.400 -0.183 0.000 2.021 104 K HA -0.059 4.261 4.320 0.000 0.000 0.205 104 K C 1.205 177.540 176.600 -0.443 0.000 1.047 104 K CA 1.311 57.312 56.287 -0.477 0.000 0.943 104 K CB 0.102 32.032 32.500 -0.950 0.000 0.725 104 K HN 0.293 nan 8.250 nan 0.000 0.439 105 Y N -0.109 120.272 120.300 0.136 0.000 2.527 105 Y HA 0.239 4.789 4.550 -0.000 0.000 0.247 105 Y C 0.954 176.938 175.900 0.141 0.000 1.138 105 Y CA -0.815 57.374 58.100 0.148 0.000 1.228 105 Y CB 0.663 39.274 38.460 0.252 0.000 1.252 105 Y HN -0.082 nan 8.280 nan 0.000 0.531 106 R N 0.000 120.647 120.500 0.246 0.000 2.786 106 R HA 0.000 4.340 4.340 0.000 0.000 0.208 106 R CA 0.000 56.196 56.100 0.159 0.000 0.921 106 R CB 0.000 30.350 30.300 0.084 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535