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 3de8_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 0.000 177.578 177.584 -0.010 0.000 1.274 1 A CA 0.000 52.031 52.037 -0.009 0.000 0.836 1 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 2 D N 0.142 120.541 120.400 -0.001 0.000 2.433 2 D HA 0.370 5.006 4.640 -0.006 0.000 0.255 2 D C 1.214 177.523 176.300 0.015 0.000 1.226 2 D CA -0.517 53.486 54.000 0.004 0.000 1.015 2 D CB 0.296 41.101 40.800 0.007 0.000 1.091 2 D HN 0.396 nan 8.370 nan 0.000 0.527 3 L N -0.595 120.647 121.223 0.032 0.000 2.046 3 L HA -0.187 4.149 4.340 -0.006 0.000 0.208 3 L C 2.233 179.148 176.870 0.075 0.000 1.077 3 L CA 1.661 56.541 54.840 0.068 0.000 0.747 3 L CB -0.288 41.835 42.059 0.108 0.000 0.896 3 L HN 0.494 nan 8.230 nan 0.000 0.432 4 E N -0.314 119.919 120.200 0.055 0.000 2.077 4 E HA -0.246 4.100 4.350 -0.006 0.000 0.193 4 E C 1.694 178.320 176.600 0.044 0.000 0.989 4 E CA 1.487 57.916 56.400 0.049 0.000 0.800 4 E CB 0.020 29.739 29.700 0.031 0.000 0.746 4 E HN 0.514 nan 8.360 nan 0.000 0.452 5 D N 0.377 120.796 120.400 0.032 0.000 2.117 5 D HA -0.123 4.513 4.640 -0.006 0.000 0.197 5 D C 1.610 177.929 176.300 0.031 0.000 0.987 5 D CA 0.691 54.707 54.000 0.026 0.000 0.829 5 D CB -0.376 40.433 40.800 0.015 0.000 0.961 5 D HN 0.095 nan 8.370 nan 0.000 0.460 6 N N 0.321 119.040 118.700 0.032 0.000 2.104 6 N HA -0.126 4.610 4.740 -0.006 0.000 0.190 6 N C 1.765 177.318 175.510 0.071 0.000 1.024 6 N CA 0.834 53.905 53.050 0.034 0.000 0.853 6 N CB -0.224 38.268 38.487 0.010 0.000 1.008 6 N HN 0.195 nan 8.380 nan 0.000 0.424 7 M N 0.943 120.602 119.600 0.098 0.000 2.132 7 M HA -0.065 4.412 4.480 -0.006 0.000 0.263 7 M C 2.057 178.412 176.300 0.090 0.000 1.065 7 M CA 1.017 56.393 55.300 0.127 0.000 1.122 7 M CB -1.010 31.674 32.600 0.142 0.000 1.365 7 M HN 0.270 nan 8.290 nan 0.000 0.411 8 E N -0.234 120.004 120.200 0.063 0.000 2.110 8 E HA -0.154 4.192 4.350 -0.006 0.000 0.193 8 E C 1.668 178.294 176.600 0.043 0.000 0.988 8 E CA 1.632 58.060 56.400 0.047 0.000 0.804 8 E CB 0.207 29.927 29.700 0.034 0.000 0.745 8 E HN 0.418 nan 8.360 nan 0.000 0.458 9 T N 1.627 116.205 114.554 0.041 0.000 2.746 9 T HA -0.150 4.196 4.350 -0.006 0.000 0.267 9 T C 1.702 176.426 174.700 0.041 0.000 1.039 9 T CA 0.791 62.911 62.100 0.034 0.000 1.142 9 T CB -0.102 68.781 68.868 0.025 0.000 0.866 9 T HN 0.076 nan 8.240 nan 0.000 0.444 10 L N 1.737 122.995 121.223 0.058 0.000 1.989 10 L HA -0.057 4.279 4.340 -0.006 0.000 0.211 10 L C 2.362 179.265 176.870 0.055 0.000 1.071 10 L CA 1.683 56.561 54.840 0.064 0.000 0.749 10 L CB -1.666 40.449 42.059 0.093 0.000 0.890 10 L HN 0.274 nan 8.230 nan 0.000 0.431 11 N N -0.239 118.498 118.700 0.062 0.000 2.069 11 N HA -0.197 4.539 4.740 -0.006 0.000 0.191 11 N C 1.468 177.000 175.510 0.037 0.000 1.031 11 N CA 1.551 54.633 53.050 0.053 0.000 0.852 11 N CB 0.004 38.525 38.487 0.057 0.000 1.018 11 N HN 0.245 nan 8.380 nan 0.000 0.423 12 D N -0.457 119.963 120.400 0.033 0.000 2.144 12 D HA -0.085 4.551 4.640 -0.006 0.000 0.199 12 D C 1.317 177.630 176.300 0.021 0.000 0.984 12 D CA 0.983 54.998 54.000 0.024 0.000 0.834 12 D CB -0.509 40.304 40.800 0.022 0.000 0.955 12 D HN 0.424 nan 8.370 nan 0.000 0.465 13 N N -0.304 118.409 118.700 0.023 0.000 2.409 13 N HA -0.049 4.687 4.740 -0.006 0.000 0.179 13 N C 1.453 176.973 175.510 0.017 0.000 1.032 13 N CA 0.012 53.072 53.050 0.018 0.000 0.898 13 N CB 0.119 38.617 38.487 0.018 0.000 0.971 13 N HN -0.026 nan 8.380 nan 0.000 0.441 14 L N 1.157 122.393 121.223 0.021 0.000 2.046 14 L HA -0.120 4.217 4.340 -0.006 0.000 0.208 14 L C 1.885 178.764 176.870 0.015 0.000 1.077 14 L CA 1.719 56.570 54.840 0.018 0.000 0.747 14 L CB -0.704 41.369 42.059 0.022 0.000 0.896 14 L HN -0.015 nan 8.230 nan 0.000 0.432 15 K N -1.059 119.351 120.400 0.016 0.000 2.057 15 K HA -0.101 4.216 4.320 -0.006 0.000 0.207 15 K C 2.069 178.675 176.600 0.010 0.000 1.049 15 K CA 0.983 57.278 56.287 0.013 0.000 0.931 15 K CB -0.606 31.903 32.500 0.014 0.000 0.714 15 K HN 0.100 nan 8.250 nan 0.000 0.440 16 V N 0.939 120.859 119.914 0.010 0.000 2.343 16 V HA -0.237 3.879 4.120 -0.006 0.000 0.247 16 V C 2.048 178.145 176.094 0.005 0.000 1.051 16 V CA 1.694 63.999 62.300 0.007 0.000 1.036 16 V CB -0.409 31.419 31.823 0.007 0.000 0.654 16 V HN 0.246 nan 8.190 nan 0.000 0.451 17 I N -0.239 120.334 120.570 0.006 0.000 2.226 17 I HA -0.209 3.957 4.170 -0.006 0.000 0.245 17 I C 2.680 178.799 176.117 0.004 0.000 1.100 17 I CA 1.634 62.936 61.300 0.004 0.000 1.374 17 I CB -0.468 37.534 38.000 0.005 0.000 1.057 17 I HN 0.350 nan 8.210 nan 0.000 0.413 18 E N 1.812 122.015 120.200 0.005 0.000 2.118 18 E HA -0.254 4.093 4.350 -0.006 0.000 0.195 18 E C 1.733 178.336 176.600 0.004 0.000 0.992 18 E CA 1.461 57.864 56.400 0.005 0.000 0.804 18 E CB 0.078 29.782 29.700 0.006 0.000 0.741 18 E HN 0.482 nan 8.360 nan 0.000 0.458 19 K N -0.070 120.332 120.400 0.004 0.000 2.404 19 K HA 0.203 4.519 4.320 -0.006 0.000 0.194 19 K C 0.506 177.107 176.600 0.002 0.000 1.023 19 K CA 0.100 56.389 56.287 0.003 0.000 1.094 19 K CB 0.586 33.089 32.500 0.004 0.000 0.841 19 K HN 0.024 nan 8.250 nan 0.000 0.523 20 A N 1.632 124.453 122.820 0.001 0.000 2.483 20 A HA -0.017 4.299 4.320 -0.006 0.000 0.238 20 A C 0.156 177.739 177.584 -0.000 0.000 1.070 20 A CA 0.068 52.105 52.037 0.000 0.000 0.770 20 A CB 0.218 19.218 19.000 -0.001 0.000 1.008 20 A HN 0.130 nan 8.150 nan 0.000 0.497 21 D N -0.172 120.227 120.400 -0.001 0.000 2.392 21 D HA 0.105 4.741 4.640 -0.006 0.000 0.206 21 D C 0.057 176.355 176.300 -0.002 0.000 1.046 21 D CA 0.982 54.982 54.000 -0.001 0.000 0.865 21 D CB 0.099 40.898 40.800 -0.001 0.000 0.969 21 D HN 0.774 nan 8.370 nan 0.000 0.509 22 N N -1.405 117.293 118.700 -0.003 0.000 3.106 22 N HA 0.391 5.127 4.740 -0.006 0.000 0.253 22 N C 0.211 175.717 175.510 -0.006 0.000 1.506 22 N CA -0.401 52.646 53.050 -0.004 0.000 0.876 22 N CB 0.803 39.287 38.487 -0.004 0.000 1.452 22 N HN -0.222 nan 8.380 nan 0.000 0.542 23 A N -0.295 122.520 122.820 -0.008 0.000 1.968 23 A HA 0.263 4.579 4.320 -0.006 0.000 0.217 23 A C 2.061 179.636 177.584 -0.014 0.000 1.169 23 A CA 1.845 53.875 52.037 -0.011 0.000 0.638 23 A CB -1.439 17.553 19.000 -0.013 0.000 0.812 23 A HN 0.895 nan 8.150 nan 0.000 0.446 24 A N -0.410 122.403 122.820 -0.012 0.000 1.908 24 A HA -0.242 4.075 4.320 -0.006 0.000 0.218 24 A C 2.115 179.692 177.584 -0.011 0.000 1.181 24 A CA 1.767 53.796 52.037 -0.013 0.000 0.627 24 A CB -0.561 18.433 19.000 -0.010 0.000 0.818 24 A HN 0.647 nan 8.150 nan 0.000 0.445 25 Q N -0.655 119.140 119.800 -0.008 0.000 2.079 25 Q HA -0.088 4.248 4.340 -0.006 0.000 0.200 25 Q C 2.146 178.142 176.000 -0.007 0.000 0.974 25 Q CA 1.532 57.332 55.803 -0.006 0.000 0.840 25 Q CB -0.296 28.440 28.738 -0.004 0.000 0.898 25 Q HN 0.504 nan 8.270 nan 0.000 0.430 26 V N 1.262 121.171 119.914 -0.008 0.000 2.307 26 V HA -0.275 3.841 4.120 -0.006 0.000 0.245 26 V C 1.992 178.078 176.094 -0.014 0.000 1.045 26 V CA 1.850 64.144 62.300 -0.009 0.000 1.024 26 V CB -0.431 31.386 31.823 -0.010 0.000 0.651 26 V HN 0.290 nan 8.190 nan 0.000 0.449 27 K N 0.051 120.439 120.400 -0.020 0.000 2.063 27 K HA -0.262 4.055 4.320 -0.006 0.000 0.208 27 K C 1.966 178.554 176.600 -0.020 0.000 1.048 27 K CA 2.078 58.349 56.287 -0.027 0.000 0.928 27 K CB -0.344 32.136 32.500 -0.034 0.000 0.713 27 K HN 0.552 nan 8.250 nan 0.000 0.442 28 D N 0.301 120.693 120.400 -0.014 0.000 2.117 28 D HA -0.134 4.502 4.640 -0.006 0.000 0.197 28 D C 1.780 178.077 176.300 -0.006 0.000 0.987 28 D CA 1.354 55.348 54.000 -0.010 0.000 0.829 28 D CB 0.059 40.854 40.800 -0.007 0.000 0.961 28 D HN 0.213 nan 8.370 nan 0.000 0.460 29 A N -0.017 122.801 122.820 -0.004 0.000 1.898 29 A HA -0.045 4.271 4.320 -0.006 0.000 0.216 29 A C 2.350 179.936 177.584 0.003 0.000 1.181 29 A CA 0.879 52.917 52.037 0.001 0.000 0.620 29 A CB -0.816 18.186 19.000 0.003 0.000 0.819 29 A HN 0.354 nan 8.150 nan 0.000 0.442 30 L N -0.637 120.585 121.223 -0.001 0.000 2.046 30 L HA -0.178 4.158 4.340 -0.006 0.000 0.208 30 L C 2.798 179.671 176.870 0.004 0.000 1.077 30 L CA 1.776 56.617 54.840 0.001 0.000 0.747 30 L CB -0.853 41.201 42.059 -0.008 0.000 0.896 30 L HN 0.346 nan 8.230 nan 0.000 0.432 31 T N -0.513 114.039 114.554 -0.003 0.000 2.708 31 T HA -0.208 4.138 4.350 -0.006 0.000 0.266 31 T C 1.909 176.610 174.700 0.002 0.000 1.037 31 T CA 1.327 63.425 62.100 -0.003 0.000 1.146 31 T CB -0.097 68.765 68.868 -0.009 0.000 0.865 31 T HN 0.273 nan 8.240 nan 0.000 0.435 32 K N 0.590 120.991 120.400 0.002 0.000 2.063 32 K HA -0.006 4.310 4.320 -0.006 0.000 0.208 32 K C 2.394 179.000 176.600 0.010 0.000 1.048 32 K CA 1.332 57.622 56.287 0.004 0.000 0.928 32 K CB -0.241 32.263 32.500 0.005 0.000 0.713 32 K HN 0.342 nan 8.250 nan 0.000 0.442 33 M N 0.009 119.618 119.600 0.016 0.000 2.117 33 M HA -0.170 4.306 4.480 -0.006 0.000 0.262 33 M C 2.401 178.718 176.300 0.030 0.000 1.065 33 M CA 1.434 56.751 55.300 0.027 0.000 1.114 33 M CB -0.254 32.365 32.600 0.030 0.000 1.361 33 M HN 0.112 nan 8.290 nan 0.000 0.408 34 R N 0.539 121.054 120.500 0.025 0.000 2.094 34 R HA -0.192 4.144 4.340 -0.006 0.000 0.239 34 R C 2.168 178.472 176.300 0.007 0.000 1.137 34 R CA 1.986 58.101 56.100 0.025 0.000 0.943 34 R CB -0.355 29.960 30.300 0.025 0.000 0.850 34 R HN 0.384 nan 8.270 nan 0.000 0.433 35 A N 0.585 123.404 122.820 -0.002 0.000 1.902 35 A HA -0.136 4.180 4.320 -0.006 0.000 0.217 35 A C 2.368 179.933 177.584 -0.031 0.000 1.181 35 A CA 1.819 53.846 52.037 -0.017 0.000 0.623 35 A CB -0.832 18.161 19.000 -0.013 0.000 0.818 35 A HN 0.570 nan 8.150 nan 0.000 0.443 36 A N -0.099 122.711 122.820 -0.017 0.000 1.883 36 A HA 0.098 4.414 4.320 -0.006 0.000 0.217 36 A C 2.541 180.087 177.584 -0.064 0.000 1.186 36 A CA 2.392 54.415 52.037 -0.023 0.000 0.624 36 A CB -1.133 17.875 19.000 0.012 0.000 0.822 36 A HN 1.115 nan 8.150 nan 0.000 0.444 37 A N -0.318 122.487 122.820 -0.025 0.000 1.877 37 A HA -0.071 4.245 4.320 -0.006 0.000 0.216 37 A C 2.167 179.605 177.584 -0.244 0.000 1.186 37 A CA 1.597 53.617 52.037 -0.028 0.000 0.620 37 A CB -0.685 18.398 19.000 0.137 0.000 0.822 37 A HN 0.481 nan 8.150 nan 0.000 0.443 38 L N -0.687 120.455 121.223 -0.134 0.000 2.131 38 L HA -0.167 4.169 4.340 -0.006 0.000 0.210 38 L C 2.311 179.057 176.870 -0.207 0.000 1.092 38 L CA 1.441 56.189 54.840 -0.153 0.000 0.759 38 L CB -0.468 41.548 42.059 -0.072 0.000 0.903 38 L HN 0.396 nan 8.230 nan 0.000 0.435 39 D N 0.157 120.444 120.400 -0.188 0.000 2.091 39 D HA -0.129 4.507 4.640 -0.006 0.000 0.199 39 D C 2.224 178.374 176.300 -0.250 0.000 0.980 39 D CA 1.351 55.252 54.000 -0.166 0.000 0.831 39 D CB 0.113 40.851 40.800 -0.102 0.000 0.987 39 D HN 0.178 nan 8.370 nan 0.000 0.460 40 A N 0.441 123.035 122.820 -0.377 0.000 1.948 40 A HA -0.267 4.049 4.320 -0.006 0.000 0.220 40 A C 2.163 179.262 177.584 -0.808 0.000 1.177 40 A CA 2.027 53.747 52.037 -0.529 0.000 0.636 40 A CB -0.924 17.699 19.000 -0.629 0.000 0.815 40 A HN 0.431 nan 8.150 nan 0.000 0.449 41 Q N -0.235 118.925 119.800 -1.068 0.000 2.197 41 Q HA -0.203 4.133 4.340 -0.006 0.000 0.207 41 Q C 1.539 177.409 176.000 -0.217 0.000 0.984 41 Q CA 1.866 57.234 55.803 -0.726 0.000 0.869 41 Q CB -0.096 28.398 28.738 -0.408 0.000 0.906 41 Q HN 0.713 nan 8.270 nan 0.000 0.426 42 K N -0.553 119.747 120.400 -0.165 0.000 2.426 42 K HA 0.168 4.484 4.320 -0.006 0.000 0.193 42 K C 0.297 176.902 176.600 0.009 0.000 1.028 42 K CA 0.156 56.411 56.287 -0.053 0.000 1.047 42 K CB 0.485 32.947 32.500 -0.063 0.000 0.821 42 K HN 0.111 nan 8.250 nan 0.000 0.513 43 A N 1.382 124.230 122.820 0.045 0.000 2.304 43 A HA 0.289 4.606 4.320 -0.006 0.000 0.271 43 A C -0.133 177.510 177.584 0.097 0.000 1.091 43 A CA -0.207 51.875 52.037 0.075 0.000 0.812 43 A CB 0.507 19.555 19.000 0.081 0.000 1.056 43 A HN 0.052 nan 8.150 nan 0.000 0.489 44 T N 3.810 118.352 114.554 -0.019 0.000 2.756 44 T HA 0.548 4.894 4.350 -0.006 0.000 0.290 44 T C -2.519 172.065 174.700 -0.194 0.000 0.985 44 T CA -0.790 61.225 62.100 -0.141 0.000 0.955 44 T CB 1.017 69.825 68.868 -0.099 0.000 0.930 44 T HN 0.583 nan 8.240 nan 0.000 0.451 45 P HA 0.296 nan 4.420 nan 0.000 0.278 45 P C -2.248 174.947 177.300 -0.176 0.000 1.238 45 P CA -1.836 61.090 63.100 -0.292 0.000 0.794 45 P CB 0.855 32.232 31.700 -0.538 0.000 0.955 46 P HA -0.187 nan 4.420 nan 0.000 0.216 46 P C 1.298 178.568 177.300 -0.050 0.000 1.154 46 P CA 1.918 64.987 63.100 -0.052 0.000 0.865 46 P CB -0.064 31.623 31.700 -0.022 0.000 0.789 47 K N -1.081 119.295 120.400 -0.041 0.000 2.362 47 K HA 0.033 4.349 4.320 -0.006 0.000 0.200 47 K C 1.364 177.948 176.600 -0.027 0.000 1.046 47 K CA 0.863 57.146 56.287 -0.007 0.000 0.952 47 K CB -0.161 32.370 32.500 0.053 0.000 0.753 47 K HN 0.316 nan 8.250 nan 0.000 0.466 48 L N 0.379 121.539 121.223 -0.106 0.000 3.069 48 L HA 0.097 4.434 4.340 -0.006 0.000 0.271 48 L C 1.688 178.488 176.870 -0.118 0.000 1.201 48 L CA -0.094 54.670 54.840 -0.127 0.000 1.015 48 L CB 0.226 42.131 42.059 -0.257 0.000 1.371 48 L HN 0.116 nan 8.230 nan 0.000 0.574 49 E N -0.099 120.044 120.200 -0.095 0.000 2.209 49 E HA -0.225 4.121 4.350 -0.006 0.000 0.196 49 E C 0.440 177.009 176.600 -0.052 0.000 0.993 49 E CA 1.480 57.834 56.400 -0.076 0.000 0.819 49 E CB 0.007 29.673 29.700 -0.057 0.000 0.745 49 E HN 0.350 nan 8.360 nan 0.000 0.477 50 D N 0.289 120.664 120.400 -0.040 0.000 2.363 50 D HA 0.110 4.747 4.640 -0.006 0.000 0.214 50 D C -0.095 176.192 176.300 -0.022 0.000 1.093 50 D CA 0.107 54.091 54.000 -0.026 0.000 0.837 50 D CB 0.369 41.158 40.800 -0.017 0.000 0.948 50 D HN 0.037 nan 8.370 nan 0.000 0.507 51 K N 0.773 121.154 120.400 -0.031 0.000 2.087 51 K HA 0.217 4.533 4.320 -0.006 0.000 0.255 51 K C 0.419 177.006 176.600 -0.022 0.000 0.988 51 K CA -0.384 55.889 56.287 -0.022 0.000 0.915 51 K CB 1.711 34.195 32.500 -0.027 0.000 1.043 51 K HN -0.095 nan 8.250 nan 0.000 0.457 52 S N 1.524 117.218 115.700 -0.010 0.000 2.558 52 S HA 0.018 4.484 4.470 -0.006 0.000 0.287 52 S C -1.589 173.006 174.600 -0.007 0.000 1.321 52 S CA -0.797 57.399 58.200 -0.006 0.000 1.048 52 S CB 0.299 63.499 63.200 0.001 0.000 0.844 52 S HN 0.276 nan 8.310 nan 0.000 0.512 53 P HA 0.082 nan 4.420 nan 0.000 0.222 53 P C 0.129 177.441 177.300 0.020 0.000 1.153 53 P CA 0.850 63.951 63.100 0.001 0.000 0.798 53 P CB 0.098 31.798 31.700 0.001 0.000 0.796 54 D N -0.828 119.584 120.400 0.020 0.000 2.388 54 D HA 0.059 4.696 4.640 -0.006 0.000 0.221 54 D C 0.292 176.612 176.300 0.033 0.000 1.133 54 D CA 0.208 54.226 54.000 0.031 0.000 0.831 54 D CB 0.214 41.024 40.800 0.016 0.000 0.962 54 D HN 0.201 nan 8.370 nan 0.000 0.502 55 S N 1.155 116.876 115.700 0.034 0.000 2.573 55 S HA 0.099 4.565 4.470 -0.006 0.000 0.277 55 S C -1.302 173.346 174.600 0.079 0.000 1.346 55 S CA -0.866 57.358 58.200 0.039 0.000 1.034 55 S CB 1.570 64.786 63.200 0.027 0.000 0.879 55 S HN -0.080 nan 8.310 nan 0.000 0.528 56 P HA -0.085 nan 4.420 nan 0.000 0.220 56 P C 0.839 178.260 177.300 0.200 0.000 1.148 56 P CA 1.179 64.363 63.100 0.139 0.000 0.803 56 P CB 0.018 31.780 31.700 0.103 0.000 0.782 57 E N -0.750 119.537 120.200 0.144 0.000 2.047 57 E HA -0.100 4.247 4.350 -0.006 0.000 0.191 57 E C 2.198 178.786 176.600 -0.020 0.000 0.987 57 E CA 1.220 57.697 56.400 0.128 0.000 0.799 57 E CB -0.712 29.051 29.700 0.105 0.000 0.752 57 E HN 0.076 nan 8.360 nan 0.000 0.449 58 M N 0.079 119.680 119.600 0.002 0.000 2.175 58 M HA -0.133 4.343 4.480 -0.006 0.000 0.264 58 M C 2.275 178.643 176.300 0.114 0.000 1.063 58 M CA 1.500 56.809 55.300 0.015 0.000 1.119 58 M CB -1.022 31.585 32.600 0.011 0.000 1.377 58 M HN 0.314 nan 8.290 nan 0.000 0.415 59 H N -0.342 118.754 119.070 0.043 0.000 2.321 59 H HA -0.196 4.353 4.556 -0.010 0.000 0.300 59 H C 1.483 176.870 175.328 0.100 0.000 1.087 59 H CA 2.324 58.397 56.048 0.043 0.000 1.319 59 H CB -0.034 29.775 29.762 0.079 0.000 1.379 59 H HN 0.353 nan 8.280 nan 0.000 0.501 60 D N -0.360 120.112 120.400 0.119 0.000 2.144 60 D HA -0.160 4.476 4.640 -0.006 0.000 0.200 60 D C 2.282 178.661 176.300 0.131 0.000 0.978 60 D CA 0.846 54.934 54.000 0.147 0.000 0.833 60 D CB -0.524 40.468 40.800 0.319 0.000 0.961 60 D HN 0.312 nan 8.370 nan 0.000 0.470 61 F N 1.707 121.573 119.950 -0.141 0.000 2.069 61 F HA -0.209 4.314 4.527 -0.005 0.000 0.298 61 F C 2.332 178.123 175.800 -0.015 0.000 1.113 61 F CA 2.264 60.128 58.000 -0.225 0.000 1.214 61 F CB -0.551 38.157 39.000 -0.487 0.000 0.978 61 F HN -0.072 nan 8.300 nan 0.000 0.474 62 R N -0.296 120.184 120.500 -0.034 0.000 2.091 62 R HA -0.213 4.124 4.340 -0.006 0.000 0.238 62 R C 2.092 178.321 176.300 -0.118 0.000 1.136 62 R CA 2.298 58.349 56.100 -0.082 0.000 0.959 62 R CB -1.704 28.530 30.300 -0.109 0.000 0.856 62 R HN 0.382 nan 8.270 nan 0.000 0.437 63 H N -0.221 118.758 119.070 -0.152 0.000 2.457 63 H HA 0.076 4.632 4.556 0.001 0.000 0.294 63 H C 1.969 177.205 175.328 -0.154 0.000 1.064 63 H CA 1.408 57.361 56.048 -0.158 0.000 1.330 63 H CB -0.432 29.190 29.762 -0.232 0.000 1.395 63 H HN 0.562 nan 8.280 nan 0.000 0.541 64 G N -0.186 108.535 108.800 -0.132 0.000 2.442 64 G HA2 -0.231 3.725 3.960 -0.006 0.000 0.219 64 G HA3 -0.231 3.725 3.960 -0.006 0.000 0.219 64 G C 1.435 176.100 174.900 -0.391 0.000 1.141 64 G CA 0.414 45.336 45.100 -0.297 0.000 0.763 64 G HN 0.302 nan 8.290 nan 0.000 0.554 65 F N 1.220 121.063 119.950 -0.178 0.000 2.259 65 F HA 0.025 4.548 4.527 -0.007 0.000 0.298 65 F C 2.440 178.193 175.800 -0.078 0.000 1.088 65 F CA 0.992 58.903 58.000 -0.148 0.000 1.358 65 F CB 0.034 38.912 39.000 -0.203 0.000 1.040 65 F HN 0.045 nan 8.300 nan 0.000 0.505 66 D N 0.656 121.119 120.400 0.105 0.000 2.117 66 D HA -0.164 4.473 4.640 -0.006 0.000 0.197 66 D C 2.374 178.695 176.300 0.035 0.000 0.987 66 D CA 1.342 55.389 54.000 0.079 0.000 0.829 66 D CB -0.391 40.484 40.800 0.126 0.000 0.961 66 D HN 0.277 nan 8.370 nan 0.000 0.460 67 I N 0.417 120.987 120.570 -0.000 0.000 2.179 67 I HA -0.244 3.923 4.170 -0.006 0.000 0.242 67 I C 2.403 178.512 176.117 -0.013 0.000 1.088 67 I CA 0.496 61.782 61.300 -0.023 0.000 1.357 67 I CB -0.150 37.816 38.000 -0.056 0.000 1.051 67 I HN -0.007 nan 8.210 nan 0.000 0.409 68 L N 0.472 121.681 121.223 -0.023 0.000 2.017 68 L HA -0.157 4.179 4.340 -0.006 0.000 0.208 68 L C 2.419 179.314 176.870 0.043 0.000 1.073 68 L CA 1.752 56.592 54.840 -0.001 0.000 0.745 68 L CB -0.484 41.576 42.059 0.001 0.000 0.894 68 L HN -0.024 nan 8.230 nan 0.000 0.432 69 V N 0.016 119.967 119.914 0.063 0.000 2.332 69 V HA -0.241 3.876 4.120 -0.006 0.000 0.248 69 V C 2.609 178.748 176.094 0.075 0.000 1.055 69 V CA 1.830 64.171 62.300 0.069 0.000 1.038 69 V CB -1.586 30.275 31.823 0.062 0.000 0.651 69 V HN 0.642 nan 8.190 nan 0.000 0.450 70 G N -1.112 107.719 108.800 0.052 0.000 2.440 70 G HA2 -0.290 3.666 3.960 -0.006 0.000 0.218 70 G HA3 -0.290 3.666 3.960 -0.006 0.000 0.218 70 G C 1.495 176.464 174.900 0.114 0.000 1.154 70 G CA 0.896 46.031 45.100 0.058 0.000 0.767 70 G HN 0.567 nan 8.290 nan 0.000 0.552 71 Q N -0.352 119.492 119.800 0.073 0.000 2.172 71 Q HA 0.109 4.445 4.340 -0.006 0.000 0.200 71 Q C 2.570 178.615 176.000 0.076 0.000 0.964 71 Q CA 0.603 56.446 55.803 0.067 0.000 0.855 71 Q CB -0.120 28.635 28.738 0.029 0.000 0.918 71 Q HN 0.519 nan 8.270 nan 0.000 0.444 72 I N 0.493 121.109 120.570 0.077 0.000 2.226 72 I HA -0.328 3.839 4.170 -0.006 0.000 0.245 72 I C 2.642 178.810 176.117 0.086 0.000 1.100 72 I CA 1.271 62.611 61.300 0.066 0.000 1.374 72 I CB -0.504 37.532 38.000 0.059 0.000 1.057 72 I HN 0.399 nan 8.210 nan 0.000 0.413 73 H N 1.435 120.527 119.070 0.037 0.000 2.319 73 H HA -0.226 4.328 4.556 -0.003 0.000 0.297 73 H C 1.572 176.973 175.328 0.123 0.000 1.097 73 H CA 2.312 58.397 56.048 0.062 0.000 1.285 73 H CB -0.085 29.727 29.762 0.082 0.000 1.368 73 H HN 0.302 nan 8.280 nan 0.000 0.495 74 D N 0.675 121.146 120.400 0.117 0.000 2.117 74 D HA -0.084 4.553 4.640 -0.006 0.000 0.197 74 D C 2.350 178.653 176.300 0.006 0.000 0.987 74 D CA 1.373 55.404 54.000 0.052 0.000 0.829 74 D CB -0.576 40.288 40.800 0.107 0.000 0.961 74 D HN 0.520 nan 8.370 nan 0.000 0.460 75 A N 0.606 123.431 122.820 0.009 0.000 1.902 75 A HA -0.133 4.183 4.320 -0.006 0.000 0.217 75 A C 2.135 179.700 177.584 -0.031 0.000 1.181 75 A CA 0.952 52.987 52.037 -0.003 0.000 0.623 75 A CB -0.758 18.245 19.000 0.004 0.000 0.818 75 A HN 0.232 nan 8.150 nan 0.000 0.443 76 L N -0.655 120.526 121.223 -0.070 0.000 2.042 76 L HA -0.204 4.132 4.340 -0.006 0.000 0.210 76 L C 2.371 179.139 176.870 -0.170 0.000 1.076 76 L CA 2.162 56.926 54.840 -0.127 0.000 0.749 76 L CB -0.780 41.180 42.059 -0.166 0.000 0.893 76 L HN 0.519 nan 8.230 nan 0.000 0.432 77 H N -0.741 118.212 119.070 -0.195 0.000 2.387 77 H HA -0.102 4.451 4.556 -0.005 0.000 0.299 77 H C 2.280 177.552 175.328 -0.092 0.000 1.090 77 H CA 2.065 58.013 56.048 -0.167 0.000 1.332 77 H CB -0.060 29.565 29.762 -0.229 0.000 1.386 77 H HN 0.359 nan 8.280 nan 0.000 0.516 78 L N -0.043 121.205 121.223 0.041 0.000 2.056 78 L HA -0.122 4.215 4.340 -0.006 0.000 0.207 78 L C 2.962 179.832 176.870 0.001 0.000 1.078 78 L CA 0.917 55.768 54.840 0.018 0.000 0.749 78 L CB -0.482 41.582 42.059 0.008 0.000 0.901 78 L HN 0.175 nan 8.230 nan 0.000 0.433 79 A N 0.477 123.287 122.820 -0.016 0.000 1.908 79 A HA -0.255 4.061 4.320 -0.006 0.000 0.218 79 A C 1.994 179.564 177.584 -0.024 0.000 1.181 79 A CA 2.299 54.322 52.037 -0.022 0.000 0.627 79 A CB -0.864 18.116 19.000 -0.032 0.000 0.818 79 A HN 0.511 nan 8.150 nan 0.000 0.445 80 N N -0.365 118.313 118.700 -0.037 0.000 2.453 80 N HA -0.071 4.665 4.740 -0.006 0.000 0.183 80 N C 1.197 176.705 175.510 -0.002 0.000 1.041 80 N CA 0.875 53.905 53.050 -0.033 0.000 0.900 80 N CB -0.058 38.386 38.487 -0.071 0.000 0.961 80 N HN 0.625 nan 8.380 nan 0.000 0.443 81 E N -0.431 119.775 120.200 0.010 0.000 2.489 81 E HA 0.076 4.423 4.350 -0.006 0.000 0.193 81 E C 0.906 177.508 176.600 0.004 0.000 1.057 81 E CA 0.076 56.484 56.400 0.013 0.000 0.866 81 E CB 0.242 29.952 29.700 0.017 0.000 0.916 81 E HN 0.375 nan 8.360 nan 0.000 0.500 82 G N 2.453 111.252 108.800 -0.002 0.000 2.153 82 G HA2 -0.332 3.625 3.960 -0.006 0.000 0.252 82 G HA3 -0.332 3.625 3.960 -0.006 0.000 0.252 82 G C 0.179 175.078 174.900 -0.002 0.000 0.994 82 G CA 0.185 45.283 45.100 -0.003 0.000 0.698 82 G HN 0.191 nan 8.290 nan 0.000 0.521 83 K N 0.748 121.147 120.400 -0.001 0.000 2.333 83 K HA 0.450 4.767 4.320 -0.006 0.000 0.241 83 K C 1.654 178.252 176.600 -0.002 0.000 1.193 83 K CA -0.374 55.913 56.287 -0.001 0.000 1.142 83 K CB 0.941 33.442 32.500 0.001 0.000 1.731 83 K HN 0.136 nan 8.250 nan 0.000 0.344 84 V N 1.556 121.468 119.914 -0.003 0.000 2.295 84 V HA -0.284 3.832 4.120 -0.006 0.000 0.246 84 V C 2.420 178.512 176.094 -0.002 0.000 1.049 84 V CA 1.730 64.028 62.300 -0.004 0.000 1.024 84 V CB -0.299 31.522 31.823 -0.004 0.000 0.648 84 V HN 0.630 nan 8.190 nan 0.000 0.447 85 K N 0.104 120.504 120.400 -0.001 0.000 2.026 85 K HA -0.229 4.087 4.320 -0.006 0.000 0.208 85 K C 2.105 178.705 176.600 -0.000 0.000 1.048 85 K CA 1.953 58.240 56.287 -0.001 0.000 0.929 85 K CB -0.148 32.352 32.500 -0.001 0.000 0.713 85 K HN 0.559 nan 8.250 nan 0.000 0.439 86 E N -0.122 120.078 120.200 -0.000 0.000 2.106 86 E HA -0.163 4.183 4.350 -0.006 0.000 0.192 86 E C 1.965 178.565 176.600 0.000 0.000 0.984 86 E CA 0.903 57.303 56.400 0.000 0.000 0.806 86 E CB -0.073 29.627 29.700 0.000 0.000 0.750 86 E HN 0.447 nan 8.360 nan 0.000 0.458 87 A N 1.275 124.095 122.820 -0.001 0.000 1.902 87 A HA -0.249 4.067 4.320 -0.006 0.000 0.217 87 A C 2.046 179.630 177.584 -0.001 0.000 1.181 87 A CA 1.330 53.366 52.037 -0.002 0.000 0.623 87 A CB -0.406 18.590 19.000 -0.006 0.000 0.818 87 A HN 0.170 nan 8.150 nan 0.000 0.443 88 Q N -0.621 119.179 119.800 -0.001 0.000 2.084 88 Q HA -0.124 4.213 4.340 -0.006 0.000 0.202 88 Q C 2.440 178.441 176.000 0.002 0.000 0.978 88 Q CA 1.423 57.226 55.803 0.001 0.000 0.844 88 Q CB -0.402 28.336 28.738 0.001 0.000 0.898 88 Q HN 0.694 nan 8.270 nan 0.000 0.426 89 A N 1.125 123.946 122.820 0.001 0.000 1.877 89 A HA -0.155 4.161 4.320 -0.006 0.000 0.216 89 A C 2.317 179.901 177.584 0.001 0.000 1.186 89 A CA 1.662 53.700 52.037 0.001 0.000 0.620 89 A CB -0.904 18.096 19.000 0.000 0.000 0.822 89 A HN 0.411 nan 8.150 nan 0.000 0.443 90 A N -0.213 122.609 122.820 0.002 0.000 1.908 90 A HA 0.127 4.443 4.320 -0.006 0.000 0.218 90 A C 2.489 180.076 177.584 0.004 0.000 1.181 90 A CA 2.210 54.249 52.037 0.004 0.000 0.627 90 A CB -0.972 18.032 19.000 0.006 0.000 0.818 90 A HN 1.077 nan 8.150 nan 0.000 0.445 91 A N -0.759 122.063 122.820 0.004 0.000 1.898 91 A HA -0.146 4.170 4.320 -0.006 0.000 0.216 91 A C 2.071 179.657 177.584 0.004 0.000 1.181 91 A CA 1.658 53.698 52.037 0.005 0.000 0.620 91 A CB -0.441 18.563 19.000 0.006 0.000 0.819 91 A HN 0.526 nan 8.150 nan 0.000 0.442 92 E N 0.168 120.370 120.200 0.003 0.000 2.110 92 E HA -0.213 4.134 4.350 -0.006 0.000 0.193 92 E C 1.903 178.503 176.600 -0.001 0.000 0.988 92 E CA 1.325 57.727 56.400 0.003 0.000 0.804 92 E CB -0.209 29.492 29.700 0.003 0.000 0.745 92 E HN 0.761 nan 8.360 nan 0.000 0.458 93 Q N -0.056 119.742 119.800 -0.002 0.000 2.436 93 Q HA 0.001 4.338 4.340 -0.006 0.000 0.209 93 Q C 2.283 178.276 176.000 -0.012 0.000 0.965 93 Q CA 0.148 55.947 55.803 -0.007 0.000 0.910 93 Q CB 0.073 28.808 28.738 -0.005 0.000 0.980 93 Q HN 0.328 nan 8.270 nan 0.000 0.491 94 L N 0.511 121.728 121.223 -0.010 0.000 2.261 94 L HA -0.216 4.120 4.340 -0.006 0.000 0.216 94 L C 2.037 178.886 176.870 -0.034 0.000 1.114 94 L CA 1.085 55.914 54.840 -0.018 0.000 0.777 94 L CB -0.326 41.728 42.059 -0.008 0.000 0.910 94 L HN 0.159 nan 8.230 nan 0.000 0.440 95 K N -0.272 120.113 120.400 -0.026 0.000 2.211 95 K HA -0.172 4.144 4.320 -0.006 0.000 0.204 95 K C 2.168 178.736 176.600 -0.055 0.000 1.047 95 K CA 1.846 58.113 56.287 -0.033 0.000 0.935 95 K CB -0.310 32.183 32.500 -0.010 0.000 0.728 95 K HN 0.509 nan 8.250 nan 0.000 0.452 96 T N -1.599 112.927 114.554 -0.048 0.000 2.867 96 T HA -0.106 4.240 4.350 -0.006 0.000 0.268 96 T C 1.984 176.632 174.700 -0.087 0.000 1.057 96 T CA 1.673 63.740 62.100 -0.056 0.000 1.136 96 T CB -0.439 68.406 68.868 -0.040 0.000 0.874 96 T HN 0.022 nan 8.240 nan 0.000 0.466 97 T N 1.358 115.854 114.554 -0.096 0.000 2.812 97 T HA -0.051 4.295 4.350 -0.006 0.000 0.264 97 T C 2.356 176.927 174.700 -0.214 0.000 1.042 97 T CA 1.209 63.230 62.100 -0.132 0.000 1.140 97 T CB -0.858 67.945 68.868 -0.109 0.000 0.870 97 T HN 0.570 nan 8.240 nan 0.000 0.445 98 C N 2.049 121.211 119.300 -0.231 0.000 2.413 98 C HA -0.114 4.343 4.460 -0.006 0.000 0.277 98 C C 2.639 177.259 174.990 -0.617 0.000 1.228 98 C CA 0.630 59.393 59.018 -0.424 0.000 1.731 98 C CB -1.562 26.026 27.740 -0.254 0.000 2.042 98 C HN 0.644 nan 8.230 nan 0.000 0.468 99 N N 1.220 119.752 118.700 -0.281 0.000 2.166 99 N HA -0.101 4.635 4.740 -0.006 0.000 0.186 99 N C 1.895 177.340 175.510 -0.108 0.000 1.019 99 N CA 1.211 54.184 53.050 -0.129 0.000 0.856 99 N CB -0.233 38.229 38.487 -0.042 0.000 0.993 99 N HN 0.564 nan 8.380 nan 0.000 0.426 100 A N 0.526 123.266 122.820 -0.133 0.000 1.902 100 A HA -0.188 4.128 4.320 -0.006 0.000 0.217 100 A C 2.515 180.033 177.584 -0.110 0.000 1.181 100 A CA 1.166 53.140 52.037 -0.105 0.000 0.623 100 A CB -1.123 17.816 19.000 -0.101 0.000 0.818 100 A HN 0.556 nan 8.150 nan 0.000 0.443 101 C N -0.745 118.467 119.300 -0.147 0.000 2.457 101 C HA -0.060 4.396 4.460 -0.006 0.000 0.278 101 C C 2.515 177.556 174.990 0.085 0.000 1.309 101 C CA 1.217 60.204 59.018 -0.053 0.000 1.735 101 C CB -1.655 26.001 27.740 -0.139 0.000 1.992 101 C HN 0.737 nan 8.230 nan 0.000 0.493 102 H N -0.389 118.684 119.070 0.005 0.000 2.352 102 H HA -0.207 4.346 4.556 -0.005 0.000 0.299 102 H C 2.341 177.658 175.328 -0.019 0.000 1.097 102 H CA 1.788 57.851 56.048 0.026 0.000 1.311 102 H CB -0.191 29.584 29.762 0.023 0.000 1.377 102 H HN 0.595 nan 8.280 nan 0.000 0.504 103 Q N 1.319 121.155 119.800 0.061 0.000 2.135 103 Q HA -0.168 4.168 4.340 -0.006 0.000 0.204 103 Q C 1.749 177.686 176.000 -0.104 0.000 0.981 103 Q CA 1.634 57.426 55.803 -0.019 0.000 0.856 103 Q CB 0.207 28.921 28.738 -0.041 0.000 0.902 103 Q HN 0.405 nan 8.270 nan 0.000 0.425 104 K N -1.403 118.850 120.400 -0.244 0.000 2.098 104 K HA -0.050 4.266 4.320 -0.006 0.000 0.203 104 K C 0.994 177.305 176.600 -0.481 0.000 1.051 104 K CA 1.152 57.101 56.287 -0.564 0.000 0.957 104 K CB 0.283 32.094 32.500 -1.147 0.000 0.738 104 K HN 0.309 nan 8.250 nan 0.000 0.447 105 Y N -0.552 119.815 120.300 0.112 0.000 2.499 105 Y HA 0.229 4.774 4.550 -0.008 0.000 0.253 105 Y C 0.935 176.889 175.900 0.090 0.000 1.105 105 Y CA -0.856 57.308 58.100 0.107 0.000 1.240 105 Y CB 0.806 39.384 38.460 0.197 0.000 1.289 105 Y HN -0.124 nan 8.280 nan 0.000 0.534 106 R N 0.000 120.623 120.500 0.204 0.000 2.786 106 R HA 0.000 4.336 4.340 -0.006 0.000 0.208 106 R CA 0.000 56.158 56.100 0.098 0.000 0.921 106 R CB 0.000 30.283 30.300 -0.028 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535