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_C 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 0.000 177.581 177.584 -0.005 0.000 1.274 1 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 1 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 2 D N -0.368 120.035 120.400 0.006 0.000 2.332 2 D HA 0.574 5.214 4.640 0.000 0.000 0.252 2 D C 1.172 177.492 176.300 0.034 0.000 1.050 2 D CA -0.631 53.380 54.000 0.018 0.000 0.970 2 D CB 0.530 41.341 40.800 0.018 0.000 1.141 2 D HN 0.436 nan 8.370 nan 0.000 0.485 3 L N 0.016 121.275 121.223 0.060 0.000 1.997 3 L HA -0.350 3.990 4.340 0.000 0.000 0.227 3 L C 2.151 179.073 176.870 0.087 0.000 1.087 3 L CA 2.060 56.961 54.840 0.102 0.000 0.797 3 L CB -0.574 41.573 42.059 0.147 0.000 0.902 3 L HN 0.533 nan 8.230 nan 0.000 0.441 4 E N 0.002 120.240 120.200 0.064 0.000 2.108 4 E HA -0.261 4.089 4.350 0.000 0.000 0.203 4 E C 1.808 178.435 176.600 0.045 0.000 1.022 4 E CA 1.812 58.242 56.400 0.050 0.000 0.823 4 E CB -0.384 29.335 29.700 0.031 0.000 0.744 4 E HN 0.522 nan 8.360 nan 0.000 0.456 5 D N 0.119 120.539 120.400 0.034 0.000 2.078 5 D HA -0.109 4.531 4.640 0.000 0.000 0.193 5 D C 1.647 177.963 176.300 0.027 0.000 0.990 5 D CA 0.981 54.995 54.000 0.025 0.000 0.827 5 D CB -0.461 40.348 40.800 0.014 0.000 0.975 5 D HN 0.144 nan 8.370 nan 0.000 0.451 6 N N 0.479 119.195 118.700 0.026 0.000 2.205 6 N HA -0.114 4.627 4.740 0.000 0.000 0.186 6 N C 1.830 177.371 175.510 0.051 0.000 1.015 6 N CA 0.721 53.783 53.050 0.020 0.000 0.862 6 N CB -0.179 38.305 38.487 -0.005 0.000 0.986 6 N HN 0.217 nan 8.380 nan 0.000 0.429 7 M N 0.857 120.506 119.600 0.082 0.000 2.200 7 M HA -0.055 4.425 4.480 0.000 0.000 0.265 7 M C 2.085 178.435 176.300 0.084 0.000 1.066 7 M CA 0.938 56.307 55.300 0.114 0.000 1.127 7 M CB -0.847 31.837 32.600 0.139 0.000 1.379 7 M HN 0.237 nan 8.290 nan 0.000 0.420 8 E N -0.126 120.109 120.200 0.059 0.000 2.047 8 E HA -0.156 4.194 4.350 0.000 0.000 0.191 8 E C 1.696 178.318 176.600 0.037 0.000 0.987 8 E CA 1.854 58.280 56.400 0.044 0.000 0.799 8 E CB 0.183 29.901 29.700 0.031 0.000 0.752 8 E HN 0.382 nan 8.360 nan 0.000 0.449 9 T N 1.719 116.291 114.554 0.030 0.000 2.607 9 T HA -0.214 4.136 4.350 0.000 0.000 0.267 9 T C 1.781 176.497 174.700 0.026 0.000 1.049 9 T CA 1.367 63.479 62.100 0.020 0.000 1.162 9 T CB -0.406 68.469 68.868 0.010 0.000 0.863 9 T HN 0.068 nan 8.240 nan 0.000 0.424 10 L N 1.792 123.038 121.223 0.037 0.000 1.997 10 L HA -0.142 4.198 4.340 0.000 0.000 0.216 10 L C 2.262 179.158 176.870 0.043 0.000 1.074 10 L CA 1.808 56.675 54.840 0.044 0.000 0.763 10 L CB -1.097 41.006 42.059 0.073 0.000 0.890 10 L HN 0.258 nan 8.230 nan 0.000 0.434 11 N N -1.034 117.698 118.700 0.053 0.000 2.244 11 N HA -0.157 4.583 4.740 0.000 0.000 0.183 11 N C 1.467 176.997 175.510 0.033 0.000 1.016 11 N CA 1.179 54.258 53.050 0.049 0.000 0.866 11 N CB -0.025 38.499 38.487 0.062 0.000 0.980 11 N HN 0.339 nan 8.380 nan 0.000 0.430 12 D N -0.048 120.369 120.400 0.028 0.000 2.077 12 D HA -0.094 4.547 4.640 0.000 0.000 0.196 12 D C 1.365 177.674 176.300 0.015 0.000 0.986 12 D CA 1.095 55.107 54.000 0.020 0.000 0.829 12 D CB -0.655 40.154 40.800 0.016 0.000 0.983 12 D HN 0.374 nan 8.370 nan 0.000 0.453 13 N N 0.339 119.047 118.700 0.013 0.000 2.289 13 N HA -0.120 4.620 4.740 0.000 0.000 0.184 13 N C 1.653 177.168 175.510 0.010 0.000 1.016 13 N CA 0.195 53.250 53.050 0.008 0.000 0.872 13 N CB -0.080 38.409 38.487 0.004 0.000 0.973 13 N HN 0.011 nan 8.380 nan 0.000 0.433 14 L N 1.359 122.591 121.223 0.014 0.000 2.046 14 L HA -0.106 4.234 4.340 0.000 0.000 0.208 14 L C 1.535 178.412 176.870 0.012 0.000 1.077 14 L CA 1.769 56.617 54.840 0.014 0.000 0.747 14 L CB -0.236 41.834 42.059 0.019 0.000 0.896 14 L HN 0.040 nan 8.230 nan 0.000 0.432 15 K N -1.564 118.845 120.400 0.014 0.000 2.155 15 K HA -0.030 4.290 4.320 0.000 0.000 0.203 15 K C 1.911 178.517 176.600 0.009 0.000 1.052 15 K CA 1.076 57.371 56.287 0.012 0.000 0.948 15 K CB -0.102 32.406 32.500 0.014 0.000 0.728 15 K HN 0.208 nan 8.250 nan 0.000 0.448 16 V N 1.879 121.798 119.914 0.008 0.000 2.343 16 V HA -0.241 3.879 4.120 0.000 0.000 0.247 16 V C 2.114 178.211 176.094 0.005 0.000 1.051 16 V CA 1.621 63.925 62.300 0.006 0.000 1.036 16 V CB -0.410 31.416 31.823 0.004 0.000 0.654 16 V HN 0.272 nan 8.190 nan 0.000 0.451 17 I N -0.114 120.459 120.570 0.006 0.000 2.315 17 I HA -0.212 3.958 4.170 0.000 0.000 0.248 17 I C 2.501 178.622 176.117 0.006 0.000 1.117 17 I CA 1.500 62.803 61.300 0.005 0.000 1.404 17 I CB -0.425 37.579 38.000 0.006 0.000 1.071 17 I HN 0.391 nan 8.210 nan 0.000 0.419 18 E N 1.043 121.247 120.200 0.007 0.000 2.150 18 E HA -0.186 4.164 4.350 0.000 0.000 0.193 18 E C 1.745 178.349 176.600 0.006 0.000 0.985 18 E CA 0.952 57.356 56.400 0.007 0.000 0.814 18 E CB 0.000 29.705 29.700 0.008 0.000 0.752 18 E HN 0.485 nan 8.360 nan 0.000 0.466 19 K N 0.505 120.908 120.400 0.006 0.000 2.374 19 K HA 0.216 4.536 4.320 0.000 0.000 0.196 19 K C 0.472 177.074 176.600 0.005 0.000 1.023 19 K CA -0.163 56.127 56.287 0.005 0.000 1.103 19 K CB 0.700 33.203 32.500 0.005 0.000 0.848 19 K HN -0.026 nan 8.250 nan 0.000 0.528 20 A N 1.766 124.589 122.820 0.004 0.000 2.555 20 A HA -0.095 4.225 4.320 0.000 0.000 0.233 20 A C 0.565 178.151 177.584 0.004 0.000 1.060 20 A CA 0.450 52.489 52.037 0.004 0.000 0.759 20 A CB 0.219 19.221 19.000 0.004 0.000 0.995 20 A HN 0.197 nan 8.150 nan 0.000 0.506 21 D N -0.253 120.149 120.400 0.003 0.000 2.929 21 D HA 0.017 4.657 4.640 0.000 0.000 0.291 21 D C 0.440 176.742 176.300 0.003 0.000 1.086 21 D CA 0.950 54.952 54.000 0.003 0.000 0.971 21 D CB -0.013 40.788 40.800 0.003 0.000 1.275 21 D HN 0.831 nan 8.370 nan 0.000 0.469 22 N N -0.746 117.956 118.700 0.003 0.000 2.466 22 N HA 0.510 5.250 4.740 0.000 0.000 0.294 22 N C 0.691 176.203 175.510 0.003 0.000 1.129 22 N CA -0.189 52.863 53.050 0.003 0.000 0.931 22 N CB 2.122 40.611 38.487 0.002 0.000 1.193 22 N HN -0.024 nan 8.380 nan 0.000 0.500 23 A N 1.449 124.271 122.820 0.004 0.000 1.978 23 A HA -0.165 4.156 4.320 0.000 0.000 0.220 23 A C 2.262 179.847 177.584 0.002 0.000 1.170 23 A CA 1.750 53.790 52.037 0.005 0.000 0.636 23 A CB -1.300 17.704 19.000 0.007 0.000 0.810 23 A HN 0.876 nan 8.150 nan 0.000 0.448 24 A N -0.791 122.029 122.820 0.000 0.000 1.883 24 A HA -0.268 4.052 4.320 0.000 0.000 0.217 24 A C 2.153 179.735 177.584 -0.004 0.000 1.186 24 A CA 1.830 53.865 52.037 -0.002 0.000 0.624 24 A CB -0.621 18.378 19.000 -0.002 0.000 0.822 24 A HN 0.655 nan 8.150 nan 0.000 0.444 25 Q N -0.642 119.156 119.800 -0.002 0.000 1.975 25 Q HA -0.152 4.188 4.340 0.000 0.000 0.205 25 Q C 2.234 178.232 176.000 -0.004 0.000 0.990 25 Q CA 1.997 57.798 55.803 -0.003 0.000 0.845 25 Q CB -0.461 28.277 28.738 -0.001 0.000 0.913 25 Q HN 0.471 nan 8.270 nan 0.000 0.420 26 V N 1.695 121.608 119.914 -0.001 0.000 2.277 26 V HA -0.370 3.750 4.120 0.000 0.000 0.253 26 V C 2.178 178.269 176.094 -0.006 0.000 1.067 26 V CA 2.194 64.493 62.300 -0.001 0.000 1.047 26 V CB -0.666 31.159 31.823 0.003 0.000 0.649 26 V HN 0.374 nan 8.190 nan 0.000 0.447 27 K N -0.168 120.227 120.400 -0.008 0.000 1.987 27 K HA -0.286 4.034 4.320 0.000 0.000 0.216 27 K C 2.022 178.608 176.600 -0.023 0.000 1.051 27 K CA 2.106 58.382 56.287 -0.017 0.000 0.942 27 K CB -0.606 31.884 32.500 -0.017 0.000 0.722 27 K HN 0.509 nan 8.250 nan 0.000 0.444 28 D N 0.484 120.873 120.400 -0.019 0.000 2.133 28 D HA -0.201 4.439 4.640 0.000 0.000 0.192 28 D C 1.792 178.081 176.300 -0.019 0.000 1.001 28 D CA 1.898 55.886 54.000 -0.020 0.000 0.844 28 D CB -0.111 40.680 40.800 -0.015 0.000 0.944 28 D HN 0.248 nan 8.370 nan 0.000 0.447 29 A N 0.213 123.025 122.820 -0.013 0.000 1.865 29 A HA -0.142 4.178 4.320 0.000 0.000 0.217 29 A C 2.574 180.150 177.584 -0.014 0.000 1.191 29 A CA 1.544 53.575 52.037 -0.010 0.000 0.623 29 A CB -1.092 17.905 19.000 -0.004 0.000 0.826 29 A HN 0.398 nan 8.150 nan 0.000 0.444 30 L N -0.433 120.781 121.223 -0.015 0.000 2.127 30 L HA -0.196 4.144 4.340 0.000 0.000 0.211 30 L C 2.751 179.602 176.870 -0.033 0.000 1.089 30 L CA 1.788 56.616 54.840 -0.020 0.000 0.757 30 L CB -0.808 41.239 42.059 -0.020 0.000 0.899 30 L HN 0.433 nan 8.230 nan 0.000 0.434 31 T N -0.832 113.698 114.554 -0.040 0.000 2.821 31 T HA -0.175 4.176 4.350 0.000 0.000 0.267 31 T C 1.858 176.531 174.700 -0.044 0.000 1.046 31 T CA 1.132 63.200 62.100 -0.053 0.000 1.139 31 T CB -0.062 68.775 68.868 -0.051 0.000 0.871 31 T HN 0.334 nan 8.240 nan 0.000 0.454 32 K N 0.848 121.229 120.400 -0.032 0.000 2.057 32 K HA 0.098 4.418 4.320 0.000 0.000 0.206 32 K C 2.402 178.986 176.600 -0.026 0.000 1.050 32 K CA 1.104 57.375 56.287 -0.027 0.000 0.935 32 K CB -0.257 32.232 32.500 -0.018 0.000 0.715 32 K HN 0.311 nan 8.250 nan 0.000 0.439 33 M N 0.297 119.885 119.600 -0.020 0.000 2.108 33 M HA -0.184 4.296 4.480 0.000 0.000 0.261 33 M C 2.402 178.687 176.300 -0.025 0.000 1.066 33 M CA 1.516 56.809 55.300 -0.012 0.000 1.107 33 M CB -0.260 32.338 32.600 -0.003 0.000 1.356 33 M HN 0.109 nan 8.290 nan 0.000 0.406 34 R N 0.342 120.820 120.500 -0.036 0.000 2.083 34 R HA -0.148 4.192 4.340 0.000 0.000 0.237 34 R C 2.259 178.520 176.300 -0.065 0.000 1.137 34 R CA 1.769 57.840 56.100 -0.050 0.000 0.951 34 R CB -0.321 29.939 30.300 -0.066 0.000 0.851 34 R HN 0.383 nan 8.270 nan 0.000 0.434 35 A N 0.668 123.451 122.820 -0.061 0.000 1.865 35 A HA -0.172 4.148 4.320 0.000 0.000 0.217 35 A C 2.361 179.899 177.584 -0.076 0.000 1.191 35 A CA 1.922 53.919 52.037 -0.066 0.000 0.623 35 A CB -0.990 17.979 19.000 -0.052 0.000 0.826 35 A HN 0.537 nan 8.150 nan 0.000 0.444 36 A N -0.251 122.533 122.820 -0.059 0.000 1.883 36 A HA 0.084 4.404 4.320 0.000 0.000 0.217 36 A C 2.535 180.055 177.584 -0.108 0.000 1.186 36 A CA 2.507 54.508 52.037 -0.059 0.000 0.624 36 A CB -1.112 17.875 19.000 -0.022 0.000 0.822 36 A HN 1.132 nan 8.150 nan 0.000 0.444 37 A N -0.337 122.419 122.820 -0.108 0.000 1.877 37 A HA -0.028 4.292 4.320 0.000 0.000 0.216 37 A C 2.164 179.520 177.584 -0.379 0.000 1.186 37 A CA 1.464 53.387 52.037 -0.190 0.000 0.620 37 A CB -0.685 18.286 19.000 -0.049 0.000 0.822 37 A HN 0.472 nan 8.150 nan 0.000 0.443 38 L N -0.724 120.360 121.223 -0.231 0.000 2.127 38 L HA -0.232 4.108 4.340 0.000 0.000 0.211 38 L C 2.302 179.019 176.870 -0.254 0.000 1.089 38 L CA 1.812 56.517 54.840 -0.224 0.000 0.757 38 L CB -0.523 41.457 42.059 -0.132 0.000 0.899 38 L HN 0.435 nan 8.230 nan 0.000 0.434 39 D N -0.307 119.961 120.400 -0.220 0.000 2.110 39 D HA -0.087 4.553 4.640 0.000 0.000 0.202 39 D C 2.214 178.368 176.300 -0.243 0.000 0.975 39 D CA 1.166 55.058 54.000 -0.179 0.000 0.839 39 D CB 0.071 40.804 40.800 -0.112 0.000 0.996 39 D HN 0.186 nan 8.370 nan 0.000 0.464 40 A N 0.364 122.990 122.820 -0.323 0.000 1.997 40 A HA -0.307 4.013 4.320 0.000 0.000 0.221 40 A C 2.036 179.272 177.584 -0.580 0.000 1.172 40 A CA 2.257 54.086 52.037 -0.347 0.000 0.645 40 A CB -0.941 17.861 19.000 -0.329 0.000 0.813 40 A HN 0.349 nan 8.150 nan 0.000 0.454 41 Q N 1.233 120.473 119.800 -0.933 0.000 1.978 41 Q HA -0.294 4.047 4.340 0.000 0.000 0.211 41 Q C 1.893 177.802 176.000 -0.152 0.000 1.013 41 Q CA 3.109 58.493 55.803 -0.699 0.000 0.869 41 Q CB -0.571 27.892 28.738 -0.459 0.000 0.953 41 Q HN 0.759 nan 8.270 nan 0.000 0.415 42 K N -0.080 120.250 120.400 -0.116 0.000 2.160 42 K HA -0.051 4.270 4.320 0.000 0.000 0.206 42 K C 0.779 177.404 176.600 0.041 0.000 1.047 42 K CA 0.976 57.248 56.287 -0.026 0.000 0.930 42 K CB -0.872 31.603 32.500 -0.042 0.000 0.720 42 K HN 0.306 nan 8.250 nan 0.000 0.450 43 A N 1.373 124.232 122.820 0.065 0.000 2.492 43 A HA 0.129 4.449 4.320 0.000 0.000 0.236 43 A C -0.241 177.448 177.584 0.175 0.000 1.078 43 A CA 0.226 52.332 52.037 0.115 0.000 0.773 43 A CB 0.201 19.279 19.000 0.130 0.000 1.023 43 A HN 0.327 nan 8.150 nan 0.000 0.504 44 T N 4.199 118.791 114.554 0.064 0.000 2.809 44 T HA 0.518 4.868 4.350 0.000 0.000 0.296 44 T C -2.501 172.128 174.700 -0.117 0.000 1.015 44 T CA -0.733 61.340 62.100 -0.045 0.000 0.954 44 T CB 1.136 69.978 68.868 -0.044 0.000 0.950 44 T HN 0.631 nan 8.240 nan 0.000 0.450 45 P HA 0.182 nan 4.420 nan 0.000 0.269 45 P C -2.285 174.916 177.300 -0.165 0.000 1.215 45 P CA -1.289 61.650 63.100 -0.268 0.000 0.780 45 P CB 0.812 32.155 31.700 -0.594 0.000 0.898 46 P HA -0.170 nan 4.420 nan 0.000 0.213 46 P C 1.398 178.668 177.300 -0.050 0.000 1.170 46 P CA 1.885 64.955 63.100 -0.051 0.000 0.902 46 P CB -0.135 31.549 31.700 -0.026 0.000 0.789 47 K N -1.061 119.316 120.400 -0.039 0.000 2.442 47 K HA -0.074 4.246 4.320 0.000 0.000 0.200 47 K C 1.083 177.673 176.600 -0.017 0.000 1.045 47 K CA 0.957 57.237 56.287 -0.011 0.000 0.937 47 K CB -0.626 31.892 32.500 0.030 0.000 0.757 47 K HN 0.190 nan 8.250 nan 0.000 0.474 48 L N -0.236 120.940 121.223 -0.078 0.000 3.202 48 L HA 0.171 4.511 4.340 0.000 0.000 0.278 48 L C 0.533 177.353 176.870 -0.084 0.000 1.268 48 L CA -0.113 54.673 54.840 -0.090 0.000 1.034 48 L CB 0.438 42.379 42.059 -0.197 0.000 1.407 48 L HN 0.095 nan 8.230 nan 0.000 0.581 49 E N 0.727 120.891 120.200 -0.059 0.000 2.435 49 E HA -0.133 4.217 4.350 0.000 0.000 0.195 49 E C 0.793 177.378 176.600 -0.025 0.000 1.029 49 E CA 1.047 57.421 56.400 -0.044 0.000 0.865 49 E CB 0.321 30.000 29.700 -0.034 0.000 0.833 49 E HN 0.669 nan 8.360 nan 0.000 0.510 50 D N 0.096 120.484 120.400 -0.019 0.000 2.327 50 D HA -0.041 4.599 4.640 0.000 0.000 0.205 50 D C 0.457 176.755 176.300 -0.003 0.000 0.989 50 D CA 0.196 54.191 54.000 -0.008 0.000 0.873 50 D CB 0.126 40.924 40.800 -0.003 0.000 0.955 50 D HN -0.193 nan 8.370 nan 0.000 0.515 51 K N 1.020 121.416 120.400 -0.006 0.000 2.237 51 K HA 0.240 4.560 4.320 0.000 0.000 0.270 51 K C 0.250 176.853 176.600 0.005 0.000 1.015 51 K CA -0.355 55.935 56.287 0.005 0.000 0.949 51 K CB 1.434 33.939 32.500 0.007 0.000 0.976 51 K HN 0.050 nan 8.250 nan 0.000 0.472 52 S N 1.839 117.550 115.700 0.018 0.000 2.584 52 S HA 0.077 4.547 4.470 0.000 0.000 0.270 52 S C -1.481 173.138 174.600 0.032 0.000 1.346 52 S CA -1.167 57.047 58.200 0.023 0.000 1.018 52 S CB 0.401 63.619 63.200 0.030 0.000 0.899 52 S HN 0.272 nan 8.310 nan 0.000 0.542 53 P HA -0.046 nan 4.420 nan 0.000 0.216 53 P C -0.190 177.151 177.300 0.070 0.000 1.150 53 P CA 1.152 64.271 63.100 0.031 0.000 0.843 53 P CB 0.079 31.794 31.700 0.024 0.000 0.787 54 D N -1.307 119.162 120.400 0.115 0.000 2.889 54 D HA 0.137 4.777 4.640 0.000 0.000 0.243 54 D C -0.154 176.275 176.300 0.215 0.000 1.270 54 D CA 0.151 54.296 54.000 0.243 0.000 0.838 54 D CB -0.460 40.463 40.800 0.205 0.000 1.040 54 D HN 0.010 nan 8.370 nan 0.000 0.480 55 S N 0.749 116.555 115.700 0.176 0.000 2.617 55 S HA 0.170 4.640 4.470 0.000 0.000 0.269 55 S C -1.363 173.326 174.600 0.149 0.000 1.292 55 S CA -1.095 57.175 58.200 0.117 0.000 1.010 55 S CB 1.490 64.736 63.200 0.076 0.000 0.944 55 S HN 0.076 nan 8.310 nan 0.000 0.536 56 P HA -0.096 nan 4.420 nan 0.000 0.218 56 P C 0.725 178.112 177.300 0.145 0.000 1.148 56 P CA 1.069 64.218 63.100 0.082 0.000 0.822 56 P CB 0.176 31.907 31.700 0.052 0.000 0.784 57 E N -1.275 119.012 120.200 0.145 0.000 2.028 57 E HA -0.094 4.257 4.350 0.000 0.000 0.190 57 E C 1.991 178.592 176.600 0.003 0.000 0.984 57 E CA 1.129 57.627 56.400 0.164 0.000 0.800 57 E CB -0.948 28.882 29.700 0.216 0.000 0.758 57 E HN 0.079 nan 8.360 nan 0.000 0.448 58 M N 0.139 119.753 119.600 0.022 0.000 2.202 58 M HA -0.148 4.333 4.480 0.000 0.000 0.262 58 M C 1.802 178.152 176.300 0.082 0.000 1.063 58 M CA 1.677 56.985 55.300 0.014 0.000 1.097 58 M CB -0.841 31.770 32.600 0.019 0.000 1.382 58 M HN 0.235 nan 8.290 nan 0.000 0.413 59 H N -0.716 118.389 119.070 0.058 0.000 2.333 59 H HA -0.117 4.439 4.556 0.001 0.000 0.302 59 H C 1.829 177.212 175.328 0.091 0.000 1.075 59 H CA 2.025 58.118 56.048 0.074 0.000 1.348 59 H CB -0.095 29.697 29.762 0.051 0.000 1.393 59 H HN 0.336 nan 8.280 nan 0.000 0.509 60 D N -0.458 120.065 120.400 0.205 0.000 2.144 60 D HA -0.193 4.447 4.640 0.000 0.000 0.199 60 D C 1.953 178.329 176.300 0.126 0.000 0.984 60 D CA 0.765 54.874 54.000 0.182 0.000 0.834 60 D CB -0.241 40.703 40.800 0.240 0.000 0.955 60 D HN 0.253 nan 8.370 nan 0.000 0.465 61 F N 1.320 121.128 119.950 -0.236 0.000 2.069 61 F HA -0.098 4.430 4.527 0.001 0.000 0.298 61 F C 2.290 177.986 175.800 -0.174 0.000 1.113 61 F CA 1.572 59.325 58.000 -0.412 0.000 1.214 61 F CB -0.244 38.413 39.000 -0.572 0.000 0.978 61 F HN -0.140 nan 8.300 nan 0.000 0.474 62 R N -0.998 119.490 120.500 -0.020 0.000 2.096 62 R HA -0.212 4.128 4.340 0.000 0.000 0.235 62 R C 2.501 178.810 176.300 0.016 0.000 1.127 62 R CA 1.410 57.520 56.100 0.016 0.000 0.968 62 R CB -0.990 29.329 30.300 0.032 0.000 0.861 62 R HN 0.499 nan 8.270 nan 0.000 0.440 63 H N 0.084 119.130 119.070 -0.039 0.000 2.352 63 H HA -0.097 4.459 4.556 0.001 0.000 0.299 63 H C 1.893 177.180 175.328 -0.067 0.000 1.097 63 H CA 1.789 57.829 56.048 -0.014 0.000 1.311 63 H CB -0.073 29.704 29.762 0.025 0.000 1.377 63 H HN 0.292 nan 8.280 nan 0.000 0.504 64 G N -0.112 108.589 108.800 -0.166 0.000 2.469 64 G HA2 -0.267 3.693 3.960 0.000 0.000 0.220 64 G HA3 -0.267 3.693 3.960 0.000 0.000 0.220 64 G C 1.685 176.383 174.900 -0.336 0.000 1.136 64 G CA 0.750 45.673 45.100 -0.296 0.000 0.759 64 G HN 0.420 nan 8.290 nan 0.000 0.562 65 F N 0.989 120.778 119.950 -0.267 0.000 2.146 65 F HA -0.016 4.512 4.527 0.001 0.000 0.298 65 F C 2.526 178.216 175.800 -0.185 0.000 1.096 65 F CA 0.892 58.755 58.000 -0.228 0.000 1.275 65 F CB -0.007 38.843 39.000 -0.251 0.000 1.008 65 F HN 0.063 nan 8.300 nan 0.000 0.480 66 D N 0.355 120.742 120.400 -0.022 0.000 2.182 66 D HA -0.178 4.462 4.640 0.000 0.000 0.201 66 D C 2.250 178.471 176.300 -0.132 0.000 0.986 66 D CA 1.043 54.992 54.000 -0.085 0.000 0.847 66 D CB -0.147 40.571 40.800 -0.136 0.000 0.942 66 D HN 0.133 nan 8.370 nan 0.000 0.467 67 I N 0.091 120.530 120.570 -0.218 0.000 2.193 67 I HA -0.132 4.038 4.170 0.000 0.000 0.240 67 I C 2.362 178.431 176.117 -0.079 0.000 1.084 67 I CA 0.523 61.718 61.300 -0.174 0.000 1.365 67 I CB -0.986 36.892 38.000 -0.203 0.000 1.064 67 I HN 0.079 nan 8.210 nan 0.000 0.410 68 L N 0.834 122.022 121.223 -0.058 0.000 2.012 68 L HA -0.179 4.161 4.340 0.000 0.000 0.210 68 L C 2.511 179.393 176.870 0.019 0.000 1.073 68 L CA 1.760 56.596 54.840 -0.007 0.000 0.748 68 L CB -0.601 41.482 42.059 0.041 0.000 0.891 68 L HN -0.043 nan 8.230 nan 0.000 0.431 69 V N 0.271 120.204 119.914 0.032 0.000 2.287 69 V HA -0.260 3.861 4.120 0.000 0.000 0.248 69 V C 2.651 178.775 176.094 0.049 0.000 1.053 69 V CA 1.911 64.230 62.300 0.032 0.000 1.027 69 V CB -1.714 30.121 31.823 0.019 0.000 0.646 69 V HN 0.673 nan 8.190 nan 0.000 0.447 70 G N -1.034 107.780 108.800 0.022 0.000 2.476 70 G HA2 -0.313 3.647 3.960 0.000 0.000 0.218 70 G HA3 -0.313 3.647 3.960 0.000 0.000 0.218 70 G C 1.486 176.399 174.900 0.021 0.000 1.164 70 G CA 1.057 46.163 45.100 0.010 0.000 0.768 70 G HN 0.574 nan 8.290 nan 0.000 0.560 71 Q N -0.249 119.558 119.800 0.012 0.000 2.050 71 Q HA 0.010 4.350 4.340 0.000 0.000 0.202 71 Q C 2.670 178.696 176.000 0.043 0.000 0.980 71 Q CA 0.998 56.811 55.803 0.017 0.000 0.840 71 Q CB -0.201 28.538 28.738 0.001 0.000 0.898 71 Q HN 0.528 nan 8.270 nan 0.000 0.424 72 I N 0.072 120.668 120.570 0.043 0.000 2.163 72 I HA -0.349 3.821 4.170 0.000 0.000 0.243 72 I C 2.470 178.627 176.117 0.067 0.000 1.085 72 I CA 1.624 62.947 61.300 0.038 0.000 1.347 72 I CB -0.424 37.587 38.000 0.019 0.000 1.044 72 I HN 0.345 nan 8.210 nan 0.000 0.408 73 H N 0.390 119.435 119.070 -0.042 0.000 2.321 73 H HA -0.299 4.257 4.556 0.001 0.000 0.295 73 H C 1.927 177.218 175.328 -0.062 0.000 1.102 73 H CA 2.277 58.278 56.048 -0.079 0.000 1.266 73 H CB 0.055 29.789 29.762 -0.047 0.000 1.363 73 H HN 0.338 nan 8.280 nan 0.000 0.492 74 D N -0.550 119.983 120.400 0.221 0.000 2.149 74 D HA -0.047 4.594 4.640 0.000 0.000 0.201 74 D C 2.255 178.656 176.300 0.168 0.000 0.972 74 D CA 1.053 55.186 54.000 0.222 0.000 0.835 74 D CB -0.180 40.677 40.800 0.095 0.000 0.966 74 D HN 0.515 nan 8.370 nan 0.000 0.476 75 A N 0.485 123.362 122.820 0.095 0.000 1.902 75 A HA -0.122 4.198 4.320 0.000 0.000 0.217 75 A C 2.070 179.687 177.584 0.056 0.000 1.181 75 A CA 0.759 52.833 52.037 0.062 0.000 0.623 75 A CB -0.756 18.265 19.000 0.035 0.000 0.818 75 A HN 0.344 nan 8.150 nan 0.000 0.443 76 L N -0.303 120.936 121.223 0.027 0.000 1.989 76 L HA -0.206 4.135 4.340 0.000 0.000 0.211 76 L C 2.404 179.276 176.870 0.004 0.000 1.071 76 L CA 2.261 57.080 54.840 -0.035 0.000 0.749 76 L CB -1.593 40.379 42.059 -0.144 0.000 0.890 76 L HN 0.509 nan 8.230 nan 0.000 0.431 77 H N -0.223 118.886 119.070 0.064 0.000 2.289 77 H HA -0.181 4.374 4.556 -0.002 0.000 0.296 77 H C 2.400 177.747 175.328 0.032 0.000 1.091 77 H CA 1.844 57.926 56.048 0.058 0.000 1.274 77 H CB -0.358 29.455 29.762 0.086 0.000 1.364 77 H HN 0.313 nan 8.280 nan 0.000 0.490 78 L N -0.059 121.263 121.223 0.166 0.000 2.042 78 L HA -0.204 4.136 4.340 0.000 0.000 0.210 78 L C 2.930 179.836 176.870 0.061 0.000 1.076 78 L CA 1.101 55.994 54.840 0.088 0.000 0.749 78 L CB -0.654 41.444 42.059 0.065 0.000 0.893 78 L HN 0.227 nan 8.230 nan 0.000 0.432 79 A N 0.609 123.459 122.820 0.051 0.000 1.902 79 A HA -0.247 4.074 4.320 0.000 0.000 0.217 79 A C 1.978 179.580 177.584 0.030 0.000 1.181 79 A CA 2.258 54.312 52.037 0.029 0.000 0.623 79 A CB -0.888 18.120 19.000 0.014 0.000 0.818 79 A HN 0.551 nan 8.150 nan 0.000 0.443 80 N N -0.334 118.392 118.700 0.043 0.000 2.381 80 N HA -0.106 4.635 4.740 0.000 0.000 0.182 80 N C 1.156 176.695 175.510 0.048 0.000 1.025 80 N CA 1.028 54.105 53.050 0.045 0.000 0.888 80 N CB -0.092 38.435 38.487 0.066 0.000 0.965 80 N HN 0.614 nan 8.380 nan 0.000 0.438 81 E N -0.338 119.894 120.200 0.054 0.000 2.476 81 E HA 0.071 4.421 4.350 0.000 0.000 0.191 81 E C 1.039 177.655 176.600 0.026 0.000 1.064 81 E CA 0.022 56.445 56.400 0.039 0.000 0.866 81 E CB 0.251 29.974 29.700 0.038 0.000 0.952 81 E HN 0.434 nan 8.360 nan 0.000 0.492 82 G N 2.241 111.056 108.800 0.024 0.000 2.245 82 G HA2 -0.353 3.607 3.960 0.000 0.000 0.264 82 G HA3 -0.353 3.607 3.960 0.000 0.000 0.264 82 G C 0.415 175.324 174.900 0.016 0.000 0.985 82 G CA 0.154 45.264 45.100 0.017 0.000 0.625 82 G HN 0.230 nan 8.290 nan 0.000 0.536 83 K N 1.421 121.833 120.400 0.019 0.000 2.199 83 K HA 0.358 4.678 4.320 0.000 0.000 0.226 83 K C 1.781 178.391 176.600 0.017 0.000 1.237 83 K CA 0.031 56.328 56.287 0.017 0.000 1.170 83 K CB 0.505 33.016 32.500 0.020 0.000 1.418 83 K HN 0.222 nan 8.250 nan 0.000 0.255 84 V N 1.661 121.583 119.914 0.013 0.000 2.332 84 V HA -0.307 3.813 4.120 0.000 0.000 0.248 84 V C 2.251 178.352 176.094 0.011 0.000 1.055 84 V CA 1.689 63.996 62.300 0.011 0.000 1.038 84 V CB -0.334 31.494 31.823 0.008 0.000 0.651 84 V HN 0.607 nan 8.190 nan 0.000 0.450 85 K N 0.292 120.698 120.400 0.010 0.000 1.984 85 K HA -0.167 4.154 4.320 0.000 0.000 0.209 85 K C 2.179 178.785 176.600 0.010 0.000 1.046 85 K CA 1.617 57.909 56.287 0.009 0.000 0.934 85 K CB -0.365 32.140 32.500 0.007 0.000 0.717 85 K HN 0.631 nan 8.250 nan 0.000 0.438 86 E N 0.873 121.080 120.200 0.011 0.000 2.333 86 E HA -0.146 4.204 4.350 0.000 0.000 0.198 86 E C 1.679 178.289 176.600 0.016 0.000 1.007 86 E CA 1.049 57.456 56.400 0.012 0.000 0.845 86 E CB -0.186 29.521 29.700 0.012 0.000 0.766 86 E HN 0.258 nan 8.360 nan 0.000 0.507 87 A N 1.421 124.252 122.820 0.018 0.000 1.929 87 A HA -0.150 4.170 4.320 0.000 0.000 0.216 87 A C 2.217 179.810 177.584 0.016 0.000 1.176 87 A CA 1.151 53.200 52.037 0.021 0.000 0.628 87 A CB -0.351 18.662 19.000 0.022 0.000 0.816 87 A HN 0.216 nan 8.150 nan 0.000 0.444 88 Q N -0.538 119.269 119.800 0.012 0.000 2.119 88 Q HA -0.060 4.281 4.340 0.000 0.000 0.201 88 Q C 2.417 178.423 176.000 0.009 0.000 0.972 88 Q CA 1.235 57.044 55.803 0.010 0.000 0.847 88 Q CB -0.360 28.383 28.738 0.008 0.000 0.903 88 Q HN 0.673 nan 8.270 nan 0.000 0.433 89 A N 1.230 124.056 122.820 0.009 0.000 1.877 89 A HA -0.165 4.155 4.320 0.000 0.000 0.216 89 A C 2.323 179.912 177.584 0.008 0.000 1.186 89 A CA 1.651 53.692 52.037 0.008 0.000 0.620 89 A CB -0.900 18.104 19.000 0.007 0.000 0.822 89 A HN 0.405 nan 8.150 nan 0.000 0.443 90 A N -0.179 122.648 122.820 0.011 0.000 1.908 90 A HA 0.085 4.405 4.320 0.000 0.000 0.218 90 A C 2.496 180.086 177.584 0.010 0.000 1.181 90 A CA 2.349 54.393 52.037 0.013 0.000 0.627 90 A CB -0.995 18.017 19.000 0.021 0.000 0.818 90 A HN 1.082 nan 8.150 nan 0.000 0.445 91 A N -0.966 121.860 122.820 0.010 0.000 1.873 91 A HA -0.124 4.197 4.320 0.000 0.000 0.215 91 A C 2.054 179.641 177.584 0.004 0.000 1.186 91 A CA 1.642 53.683 52.037 0.007 0.000 0.616 91 A CB -0.465 18.540 19.000 0.008 0.000 0.823 91 A HN 0.436 nan 8.150 nan 0.000 0.442 92 E N 0.269 120.471 120.200 0.004 0.000 2.058 92 E HA -0.229 4.122 4.350 0.000 0.000 0.194 92 E C 2.132 178.731 176.600 -0.002 0.000 0.997 92 E CA 1.669 58.071 56.400 0.002 0.000 0.801 92 E CB -0.364 29.338 29.700 0.003 0.000 0.746 92 E HN 0.789 nan 8.360 nan 0.000 0.450 93 Q N 0.021 119.820 119.800 -0.001 0.000 2.439 93 Q HA -0.056 4.285 4.340 0.000 0.000 0.211 93 Q C 2.361 178.355 176.000 -0.010 0.000 0.978 93 Q CA 0.356 56.156 55.803 -0.005 0.000 0.897 93 Q CB -0.036 28.701 28.738 -0.002 0.000 0.956 93 Q HN 0.289 nan 8.270 nan 0.000 0.483 94 L N 0.736 121.953 121.223 -0.009 0.000 2.046 94 L HA -0.221 4.119 4.340 0.000 0.000 0.208 94 L C 2.160 179.011 176.870 -0.031 0.000 1.077 94 L CA 1.269 56.099 54.840 -0.016 0.000 0.747 94 L CB -0.352 41.701 42.059 -0.009 0.000 0.896 94 L HN 0.212 nan 8.230 nan 0.000 0.432 95 K N -0.501 119.882 120.400 -0.027 0.000 2.107 95 K HA -0.241 4.079 4.320 0.000 0.000 0.211 95 K C 1.943 178.510 176.600 -0.055 0.000 1.049 95 K CA 2.083 58.347 56.287 -0.039 0.000 0.927 95 K CB -0.593 31.895 32.500 -0.019 0.000 0.714 95 K HN 0.330 nan 8.250 nan 0.000 0.452 96 T N 0.768 115.299 114.554 -0.038 0.000 2.685 96 T HA -0.186 4.164 4.350 0.000 0.000 0.268 96 T C 1.960 176.626 174.700 -0.057 0.000 1.034 96 T CA 2.069 64.146 62.100 -0.037 0.000 1.149 96 T CB -0.431 68.423 68.868 -0.023 0.000 0.860 96 T HN 0.343 nan 8.240 nan 0.000 0.449 97 T N 1.162 115.677 114.554 -0.064 0.000 2.737 97 T HA -0.102 4.248 4.350 0.000 0.000 0.265 97 T C 2.364 176.976 174.700 -0.146 0.000 1.038 97 T CA 1.240 63.289 62.100 -0.086 0.000 1.144 97 T CB -0.664 68.160 68.868 -0.074 0.000 0.866 97 T HN 0.488 nan 8.240 nan 0.000 0.434 98 C N 1.916 121.114 119.300 -0.170 0.000 2.388 98 C HA -0.145 4.316 4.460 0.000 0.000 0.277 98 C C 2.599 177.293 174.990 -0.494 0.000 1.210 98 C CA 0.790 59.617 59.018 -0.317 0.000 1.743 98 C CB -1.610 25.989 27.740 -0.235 0.000 2.047 98 C HN 0.662 nan 8.230 nan 0.000 0.458 99 N N 1.406 119.939 118.700 -0.278 0.000 2.007 99 N HA -0.194 4.546 4.740 0.000 0.000 0.197 99 N C 1.994 177.450 175.510 -0.090 0.000 1.050 99 N CA 1.473 54.431 53.050 -0.154 0.000 0.856 99 N CB -0.419 38.036 38.487 -0.053 0.000 1.050 99 N HN 0.531 nan 8.380 nan 0.000 0.423 100 A N 0.947 123.724 122.820 -0.072 0.000 1.923 100 A HA -0.349 3.972 4.320 0.000 0.000 0.222 100 A C 2.596 180.179 177.584 -0.001 0.000 1.258 100 A CA 2.083 54.102 52.037 -0.031 0.000 0.670 100 A CB -1.567 17.416 19.000 -0.029 0.000 0.834 100 A HN 0.651 nan 8.150 nan 0.000 0.470 101 C N -1.272 118.017 119.300 -0.017 0.000 2.446 101 C HA -0.087 4.373 4.460 0.000 0.000 0.277 101 C C 2.529 177.673 174.990 0.257 0.000 1.275 101 C CA 1.266 60.356 59.018 0.121 0.000 1.727 101 C CB -1.712 26.025 27.740 -0.006 0.000 2.010 101 C HN 0.737 nan 8.230 nan 0.000 0.486 102 H N -0.578 118.536 119.070 0.073 0.000 2.387 102 H HA -0.179 4.378 4.556 0.000 0.000 0.299 102 H C 2.367 177.705 175.328 0.018 0.000 1.099 102 H CA 1.743 57.831 56.048 0.067 0.000 1.315 102 H CB 0.035 29.824 29.762 0.046 0.000 1.380 102 H HN 0.490 nan 8.280 nan 0.000 0.513 103 Q N 1.026 120.890 119.800 0.106 0.000 1.993 103 Q HA -0.112 4.228 4.340 0.000 0.000 0.202 103 Q C 2.230 178.173 176.000 -0.094 0.000 0.984 103 Q CA 1.449 57.255 55.803 0.005 0.000 0.837 103 Q CB 0.015 28.741 28.738 -0.019 0.000 0.902 103 Q HN 0.376 nan 8.270 nan 0.000 0.423 104 K N -0.908 119.366 120.400 -0.210 0.000 2.063 104 K HA -0.147 4.174 4.320 0.000 0.000 0.208 104 K C 0.832 176.967 176.600 -0.775 0.000 1.048 104 K CA 1.484 57.406 56.287 -0.608 0.000 0.928 104 K CB -0.014 31.907 32.500 -0.966 0.000 0.713 104 K HN 0.317 nan 8.250 nan 0.000 0.442 105 Y N -0.623 119.733 120.300 0.094 0.000 2.707 105 Y HA 0.293 4.843 4.550 0.001 0.000 0.249 105 Y C 0.512 176.432 175.900 0.033 0.000 1.166 105 Y CA -0.778 57.355 58.100 0.056 0.000 1.184 105 Y CB 0.579 39.082 38.460 0.073 0.000 1.240 105 Y HN -0.097 nan 8.280 nan 0.000 0.547 106 R N 0.000 120.571 120.500 0.118 0.000 2.786 106 R HA 0.000 4.340 4.340 0.000 0.000 0.208 106 R CA 0.000 56.118 56.100 0.030 0.000 0.921 106 R CB 0.000 30.250 30.300 -0.083 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535