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_G 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 -0.004 0.000 0.836 1 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 2 D N 1.491 121.893 120.400 0.003 0.000 2.466 2 D HA 0.468 5.107 4.640 -0.001 0.000 0.262 2 D C 1.353 177.664 176.300 0.020 0.000 1.177 2 D CA -0.727 53.278 54.000 0.008 0.000 1.035 2 D CB 0.420 41.226 40.800 0.009 0.000 1.105 2 D HN 0.311 nan 8.370 nan 0.000 0.551 3 L N -0.627 120.618 121.223 0.035 0.000 2.013 3 L HA -0.239 4.100 4.340 -0.001 0.000 0.212 3 L C 2.225 179.140 176.870 0.075 0.000 1.073 3 L CA 1.784 56.667 54.840 0.072 0.000 0.753 3 L CB -0.264 41.859 42.059 0.107 0.000 0.890 3 L HN 0.494 nan 8.230 nan 0.000 0.432 4 E N -0.370 119.863 120.200 0.055 0.000 2.058 4 E HA -0.252 4.097 4.350 -0.001 0.000 0.194 4 E C 1.795 178.420 176.600 0.043 0.000 0.997 4 E CA 1.600 58.029 56.400 0.047 0.000 0.801 4 E CB 0.013 29.731 29.700 0.030 0.000 0.746 4 E HN 0.516 nan 8.360 nan 0.000 0.450 5 D N 0.279 120.698 120.400 0.032 0.000 2.097 5 D HA -0.138 4.501 4.640 -0.001 0.000 0.195 5 D C 1.660 177.979 176.300 0.032 0.000 0.989 5 D CA 0.786 54.802 54.000 0.026 0.000 0.827 5 D CB -0.388 40.422 40.800 0.016 0.000 0.966 5 D HN 0.118 nan 8.370 nan 0.000 0.456 6 N N 0.467 119.187 118.700 0.033 0.000 2.104 6 N HA -0.117 4.622 4.740 -0.001 0.000 0.190 6 N C 1.871 177.422 175.510 0.068 0.000 1.024 6 N CA 0.781 53.853 53.050 0.036 0.000 0.853 6 N CB -0.257 38.238 38.487 0.014 0.000 1.008 6 N HN 0.202 nan 8.380 nan 0.000 0.424 7 M N 1.238 120.894 119.600 0.093 0.000 2.117 7 M HA -0.080 4.399 4.480 -0.001 0.000 0.262 7 M C 1.866 178.218 176.300 0.086 0.000 1.065 7 M CA 1.156 56.529 55.300 0.120 0.000 1.114 7 M CB -1.017 31.663 32.600 0.134 0.000 1.361 7 M HN 0.216 nan 8.290 nan 0.000 0.408 8 E N -0.399 119.838 120.200 0.061 0.000 2.085 8 E HA -0.168 4.181 4.350 -0.001 0.000 0.194 8 E C 1.941 178.566 176.600 0.042 0.000 0.994 8 E CA 1.842 58.269 56.400 0.045 0.000 0.801 8 E CB -0.100 29.619 29.700 0.033 0.000 0.743 8 E HN 0.491 nan 8.360 nan 0.000 0.453 9 T N 1.383 115.961 114.554 0.041 0.000 2.746 9 T HA -0.132 4.217 4.350 -0.001 0.000 0.267 9 T C 1.751 176.476 174.700 0.041 0.000 1.039 9 T CA 0.601 62.721 62.100 0.034 0.000 1.142 9 T CB -0.148 68.737 68.868 0.027 0.000 0.866 9 T HN -0.021 nan 8.240 nan 0.000 0.444 10 L N 1.951 123.209 121.223 0.058 0.000 1.989 10 L HA -0.080 4.259 4.340 -0.001 0.000 0.211 10 L C 2.319 179.224 176.870 0.058 0.000 1.071 10 L CA 1.677 56.556 54.840 0.066 0.000 0.749 10 L CB -1.275 40.844 42.059 0.101 0.000 0.890 10 L HN 0.224 nan 8.230 nan 0.000 0.431 11 N N -0.526 118.212 118.700 0.063 0.000 2.106 11 N HA -0.164 4.575 4.740 -0.001 0.000 0.188 11 N C 1.451 176.985 175.510 0.039 0.000 1.029 11 N CA 1.350 54.433 53.050 0.056 0.000 0.848 11 N CB -0.084 38.440 38.487 0.062 0.000 1.007 11 N HN 0.248 nan 8.380 nan 0.000 0.423 12 D N -0.250 120.171 120.400 0.034 0.000 2.178 12 D HA -0.054 4.585 4.640 -0.001 0.000 0.202 12 D C 1.304 177.618 176.300 0.022 0.000 0.974 12 D CA 0.718 54.733 54.000 0.026 0.000 0.841 12 D CB -0.295 40.519 40.800 0.023 0.000 0.953 12 D HN 0.402 nan 8.370 nan 0.000 0.478 13 N N 0.026 118.741 118.700 0.024 0.000 2.376 13 N HA -0.059 4.681 4.740 -0.001 0.000 0.177 13 N C 1.724 177.245 175.510 0.019 0.000 1.024 13 N CA 0.009 53.071 53.050 0.020 0.000 0.893 13 N CB 0.210 38.709 38.487 0.020 0.000 0.980 13 N HN 0.083 nan 8.380 nan 0.000 0.439 14 L N 2.469 123.706 121.223 0.023 0.000 2.042 14 L HA -0.128 4.212 4.340 -0.001 0.000 0.210 14 L C 1.987 178.867 176.870 0.016 0.000 1.076 14 L CA 1.721 56.572 54.840 0.019 0.000 0.749 14 L CB -0.400 41.673 42.059 0.024 0.000 0.893 14 L HN -0.019 nan 8.230 nan 0.000 0.432 15 K N -1.531 118.880 120.400 0.018 0.000 2.147 15 K HA -0.119 4.201 4.320 -0.001 0.000 0.205 15 K C 1.961 178.568 176.600 0.012 0.000 1.049 15 K CA 1.322 57.618 56.287 0.015 0.000 0.936 15 K CB -0.271 32.239 32.500 0.016 0.000 0.722 15 K HN 0.221 nan 8.250 nan 0.000 0.446 16 V N 1.681 121.602 119.914 0.012 0.000 2.307 16 V HA -0.230 3.890 4.120 -0.001 0.000 0.245 16 V C 2.144 178.243 176.094 0.009 0.000 1.045 16 V CA 1.561 63.867 62.300 0.010 0.000 1.024 16 V CB -0.322 31.507 31.823 0.010 0.000 0.651 16 V HN 0.242 nan 8.190 nan 0.000 0.449 17 I N 0.019 120.594 120.570 0.009 0.000 2.208 17 I HA -0.252 3.917 4.170 -0.001 0.000 0.245 17 I C 2.551 178.672 176.117 0.007 0.000 1.097 17 I CA 1.650 62.954 61.300 0.008 0.000 1.363 17 I CB -0.402 37.603 38.000 0.008 0.000 1.051 17 I HN 0.420 nan 8.210 nan 0.000 0.413 18 E N 0.943 121.148 120.200 0.007 0.000 2.106 18 E HA -0.209 4.141 4.350 -0.001 0.000 0.192 18 E C 1.637 178.241 176.600 0.006 0.000 0.984 18 E CA 1.010 57.414 56.400 0.006 0.000 0.806 18 E CB -0.185 29.519 29.700 0.007 0.000 0.750 18 E HN 0.549 nan 8.360 nan 0.000 0.458 19 K N 0.740 121.144 120.400 0.006 0.000 2.417 19 K HA 0.238 4.558 4.320 -0.001 0.000 0.196 19 K C 0.401 177.004 176.600 0.005 0.000 1.023 19 K CA -0.200 56.091 56.287 0.005 0.000 1.122 19 K CB 0.701 33.205 32.500 0.006 0.000 0.850 19 K HN -0.031 nan 8.250 nan 0.000 0.521 20 A N 1.383 124.206 122.820 0.005 0.000 2.371 20 A HA 0.025 4.345 4.320 -0.001 0.000 0.257 20 A C 0.430 178.016 177.584 0.003 0.000 1.089 20 A CA -0.220 51.820 52.037 0.004 0.000 0.794 20 A CB 0.424 19.426 19.000 0.004 0.000 1.029 20 A HN 0.060 nan 8.150 nan 0.000 0.488 21 D N -0.135 120.266 120.400 0.002 0.000 2.338 21 D HA 0.057 4.696 4.640 -0.001 0.000 0.208 21 D C 0.161 176.461 176.300 0.001 0.000 0.997 21 D CA 1.055 55.056 54.000 0.002 0.000 0.880 21 D CB 0.130 40.931 40.800 0.001 0.000 0.980 21 D HN 0.841 nan 8.370 nan 0.000 0.509 22 N N -2.370 116.330 118.700 0.001 0.000 2.825 22 N HA 0.470 5.210 4.740 -0.001 0.000 0.253 22 N C 0.172 175.681 175.510 -0.001 0.000 1.426 22 N CA -0.348 52.702 53.050 -0.001 0.000 0.851 22 N CB 1.207 39.693 38.487 -0.001 0.000 1.470 22 N HN -0.215 nan 8.380 nan 0.000 0.517 23 A N 0.079 122.897 122.820 -0.003 0.000 1.968 23 A HA 0.182 4.502 4.320 -0.001 0.000 0.217 23 A C 2.135 179.716 177.584 -0.005 0.000 1.169 23 A CA 1.611 53.646 52.037 -0.004 0.000 0.638 23 A CB -1.365 17.630 19.000 -0.008 0.000 0.812 23 A HN 0.816 nan 8.150 nan 0.000 0.446 24 A N -0.571 122.246 122.820 -0.005 0.000 1.902 24 A HA -0.219 4.101 4.320 -0.001 0.000 0.217 24 A C 2.120 179.703 177.584 -0.002 0.000 1.181 24 A CA 1.637 53.670 52.037 -0.005 0.000 0.623 24 A CB -0.560 18.437 19.000 -0.005 0.000 0.818 24 A HN 0.620 nan 8.150 nan 0.000 0.443 25 Q N -0.532 119.267 119.800 -0.001 0.000 2.167 25 Q HA -0.097 4.242 4.340 -0.001 0.000 0.202 25 Q C 2.134 178.136 176.000 0.002 0.000 0.970 25 Q CA 1.530 57.334 55.803 0.001 0.000 0.855 25 Q CB -0.237 28.502 28.738 0.002 0.000 0.911 25 Q HN 0.549 nan 8.270 nan 0.000 0.438 26 V N 0.936 120.851 119.914 0.002 0.000 2.323 26 V HA -0.246 3.874 4.120 -0.001 0.000 0.244 26 V C 2.231 178.328 176.094 0.004 0.000 1.041 26 V CA 1.806 64.108 62.300 0.004 0.000 1.025 26 V CB -0.494 31.332 31.823 0.004 0.000 0.656 26 V HN 0.287 nan 8.190 nan 0.000 0.451 27 K N 0.460 120.861 120.400 0.001 0.000 2.009 27 K HA -0.299 4.020 4.320 -0.001 0.000 0.210 27 K C 1.987 178.589 176.600 0.002 0.000 1.049 27 K CA 2.342 58.630 56.287 0.001 0.000 0.929 27 K CB -0.397 32.100 32.500 -0.005 0.000 0.714 27 K HN 0.473 nan 8.250 nan 0.000 0.440 28 D N -0.295 120.106 120.400 0.001 0.000 2.123 28 D HA -0.146 4.494 4.640 -0.001 0.000 0.196 28 D C 1.650 177.953 176.300 0.005 0.000 0.992 28 D CA 1.590 55.591 54.000 0.002 0.000 0.833 28 D CB -0.119 40.682 40.800 0.002 0.000 0.954 28 D HN 0.366 nan 8.370 nan 0.000 0.455 29 A N -0.200 122.623 122.820 0.006 0.000 1.898 29 A HA -0.044 4.276 4.320 -0.001 0.000 0.216 29 A C 2.426 180.016 177.584 0.011 0.000 1.181 29 A CA 0.950 52.992 52.037 0.009 0.000 0.620 29 A CB -0.726 18.279 19.000 0.009 0.000 0.819 29 A HN 0.353 nan 8.150 nan 0.000 0.442 30 L N -0.742 120.487 121.223 0.010 0.000 2.109 30 L HA -0.124 4.216 4.340 -0.001 0.000 0.207 30 L C 2.734 179.611 176.870 0.011 0.000 1.086 30 L CA 1.588 56.434 54.840 0.011 0.000 0.760 30 L CB -0.678 41.388 42.059 0.011 0.000 0.910 30 L HN 0.331 nan 8.230 nan 0.000 0.437 31 T N -0.386 114.173 114.554 0.009 0.000 2.746 31 T HA -0.193 4.156 4.350 -0.001 0.000 0.267 31 T C 1.862 176.567 174.700 0.008 0.000 1.039 31 T CA 1.283 63.387 62.100 0.007 0.000 1.142 31 T CB -0.093 68.778 68.868 0.004 0.000 0.866 31 T HN 0.305 nan 8.240 nan 0.000 0.444 32 K N 0.662 121.067 120.400 0.009 0.000 2.148 32 K HA 0.097 4.417 4.320 -0.001 0.000 0.204 32 K C 2.368 178.977 176.600 0.014 0.000 1.050 32 K CA 1.017 57.310 56.287 0.009 0.000 0.942 32 K CB -0.219 32.287 32.500 0.010 0.000 0.724 32 K HN 0.348 nan 8.250 nan 0.000 0.446 33 M N 0.240 119.850 119.600 0.018 0.000 2.117 33 M HA -0.156 4.324 4.480 -0.001 0.000 0.262 33 M C 2.395 178.711 176.300 0.027 0.000 1.065 33 M CA 1.461 56.777 55.300 0.026 0.000 1.114 33 M CB -0.258 32.359 32.600 0.027 0.000 1.361 33 M HN 0.105 nan 8.290 nan 0.000 0.408 34 R N 0.437 120.948 120.500 0.019 0.000 2.097 34 R HA -0.178 4.161 4.340 -0.001 0.000 0.236 34 R C 2.240 178.544 176.300 0.007 0.000 1.135 34 R CA 2.002 58.112 56.100 0.016 0.000 0.934 34 R CB -0.406 29.901 30.300 0.011 0.000 0.846 34 R HN 0.392 nan 8.270 nan 0.000 0.431 35 A N 0.367 123.188 122.820 0.001 0.000 1.940 35 A HA -0.139 4.181 4.320 -0.001 0.000 0.219 35 A C 2.280 179.852 177.584 -0.020 0.000 1.176 35 A CA 1.821 53.853 52.037 -0.009 0.000 0.631 35 A CB -0.653 18.344 19.000 -0.005 0.000 0.814 35 A HN 0.556 nan 8.150 nan 0.000 0.446 36 A N -0.162 122.653 122.820 -0.009 0.000 1.873 36 A HA 0.218 4.537 4.320 -0.001 0.000 0.215 36 A C 2.535 180.092 177.584 -0.044 0.000 1.186 36 A CA 1.948 53.976 52.037 -0.015 0.000 0.616 36 A CB -1.134 17.875 19.000 0.014 0.000 0.823 36 A HN 1.099 nan 8.150 nan 0.000 0.442 37 A N -0.219 122.601 122.820 -0.001 0.000 1.917 37 A HA -0.149 4.171 4.320 -0.001 0.000 0.219 37 A C 2.168 179.655 177.584 -0.162 0.000 1.182 37 A CA 1.742 53.791 52.037 0.020 0.000 0.633 37 A CB -0.655 18.419 19.000 0.124 0.000 0.819 37 A HN 0.486 nan 8.150 nan 0.000 0.448 38 L N -1.379 119.784 121.223 -0.099 0.000 2.217 38 L HA -0.122 4.218 4.340 -0.001 0.000 0.211 38 L C 2.194 178.964 176.870 -0.166 0.000 1.107 38 L CA 1.582 56.355 54.840 -0.113 0.000 0.783 38 L CB -0.345 41.688 42.059 -0.044 0.000 0.919 38 L HN 0.459 nan 8.230 nan 0.000 0.442 39 D N -0.380 119.929 120.400 -0.152 0.000 2.249 39 D HA -0.067 4.572 4.640 -0.001 0.000 0.205 39 D C 2.153 178.334 176.300 -0.199 0.000 0.962 39 D CA 0.892 54.812 54.000 -0.132 0.000 0.860 39 D CB 0.303 41.057 40.800 -0.076 0.000 0.955 39 D HN 0.219 nan 8.370 nan 0.000 0.505 40 A N 0.102 122.720 122.820 -0.337 0.000 1.968 40 A HA -0.161 4.159 4.320 -0.001 0.000 0.217 40 A C 2.085 179.246 177.584 -0.706 0.000 1.169 40 A CA 1.178 52.939 52.037 -0.461 0.000 0.638 40 A CB -0.665 18.018 19.000 -0.528 0.000 0.812 40 A HN 0.312 nan 8.150 nan 0.000 0.446 41 Q N 0.486 119.719 119.800 -0.944 0.000 2.234 41 Q HA -0.204 4.136 4.340 -0.001 0.000 0.206 41 Q C 1.450 177.355 176.000 -0.158 0.000 0.980 41 Q CA 1.813 57.219 55.803 -0.661 0.000 0.869 41 Q CB -0.105 28.423 28.738 -0.350 0.000 0.912 41 Q HN 0.789 nan 8.270 nan 0.000 0.436 42 K N -1.148 119.178 120.400 -0.124 0.000 2.417 42 K HA 0.342 4.662 4.320 -0.001 0.000 0.196 42 K C -0.064 176.541 176.600 0.007 0.000 1.023 42 K CA 0.177 56.447 56.287 -0.027 0.000 1.122 42 K CB 0.629 33.107 32.500 -0.036 0.000 0.850 42 K HN 0.014 nan 8.250 nan 0.000 0.521 43 A N 1.377 124.217 122.820 0.034 0.000 2.293 43 A HA 0.388 4.707 4.320 -0.001 0.000 0.302 43 A C -0.423 177.195 177.584 0.056 0.000 1.119 43 A CA -0.449 51.617 52.037 0.049 0.000 0.823 43 A CB 0.695 19.728 19.000 0.054 0.000 1.097 43 A HN 0.195 nan 8.150 nan 0.000 0.491 44 T N 4.619 119.151 114.554 -0.037 0.000 2.733 44 T HA 0.482 4.831 4.350 -0.001 0.000 0.294 44 T C -2.438 172.143 174.700 -0.197 0.000 0.956 44 T CA -0.763 61.247 62.100 -0.151 0.000 0.987 44 T CB 0.677 69.480 68.868 -0.110 0.000 0.920 44 T HN 0.556 nan 8.240 nan 0.000 0.470 45 P HA 0.206 nan 4.420 nan 0.000 0.271 45 P C -2.236 174.963 177.300 -0.168 0.000 1.216 45 P CA -1.591 61.336 63.100 -0.289 0.000 0.776 45 P CB 0.686 32.051 31.700 -0.558 0.000 0.881 46 P HA -0.154 nan 4.420 nan 0.000 0.217 46 P C 1.326 178.604 177.300 -0.038 0.000 1.148 46 P CA 1.699 64.772 63.100 -0.044 0.000 0.828 46 P CB 0.031 31.721 31.700 -0.016 0.000 0.783 47 K N -1.052 119.332 120.400 -0.026 0.000 2.362 47 K HA 0.039 4.358 4.320 -0.001 0.000 0.200 47 K C 1.231 177.823 176.600 -0.013 0.000 1.046 47 K CA 0.825 57.117 56.287 0.008 0.000 0.952 47 K CB -0.394 32.151 32.500 0.075 0.000 0.753 47 K HN 0.165 nan 8.250 nan 0.000 0.466 48 L N 0.100 121.270 121.223 -0.089 0.000 3.110 48 L HA 0.192 4.532 4.340 -0.001 0.000 0.266 48 L C 0.497 177.304 176.870 -0.106 0.000 1.257 48 L CA -0.077 54.695 54.840 -0.114 0.000 1.038 48 L CB 0.406 42.318 42.059 -0.245 0.000 1.395 48 L HN 0.091 nan 8.230 nan 0.000 0.566 49 E N 0.822 120.977 120.200 -0.076 0.000 2.482 49 E HA -0.125 4.225 4.350 -0.001 0.000 0.196 49 E C 0.632 177.207 176.600 -0.042 0.000 1.047 49 E CA 0.707 57.070 56.400 -0.062 0.000 0.869 49 E CB 0.251 29.922 29.700 -0.049 0.000 0.836 49 E HN 0.557 nan 8.360 nan 0.000 0.520 50 D N 0.242 120.622 120.400 -0.033 0.000 2.395 50 D HA 0.011 4.651 4.640 -0.001 0.000 0.213 50 D C 0.262 176.550 176.300 -0.020 0.000 1.110 50 D CA -0.047 53.940 54.000 -0.021 0.000 0.835 50 D CB 0.307 41.099 40.800 -0.012 0.000 0.965 50 D HN -0.164 nan 8.370 nan 0.000 0.505 51 K N 0.803 121.184 120.400 -0.031 0.000 2.138 51 K HA 0.281 4.600 4.320 -0.001 0.000 0.263 51 K C -0.102 176.482 176.600 -0.026 0.000 0.965 51 K CA -0.623 55.649 56.287 -0.025 0.000 0.868 51 K CB 2.204 34.684 32.500 -0.032 0.000 1.083 51 K HN -0.065 nan 8.250 nan 0.000 0.443 52 S N 2.783 118.475 115.700 -0.014 0.000 2.562 52 S HA 0.081 4.551 4.470 -0.001 0.000 0.281 52 S C -1.262 173.331 174.600 -0.011 0.000 1.333 52 S CA -1.144 57.050 58.200 -0.010 0.000 1.052 52 S CB 0.407 63.605 63.200 -0.003 0.000 0.884 52 S HN 0.356 nan 8.310 nan 0.000 0.506 53 P HA -0.028 nan 4.420 nan 0.000 0.226 53 P C 0.466 177.769 177.300 0.005 0.000 1.153 53 P CA 0.747 63.845 63.100 -0.003 0.000 0.777 53 P CB 0.098 31.797 31.700 -0.001 0.000 0.794 54 D N -0.517 119.886 120.400 0.004 0.000 2.348 54 D HA 0.006 4.645 4.640 -0.001 0.000 0.211 54 D C 0.248 176.555 176.300 0.011 0.000 0.998 54 D CA 0.196 54.200 54.000 0.007 0.000 0.873 54 D CB -0.248 40.554 40.800 0.005 0.000 0.925 54 D HN -0.031 nan 8.370 nan 0.000 0.524 55 S N 1.391 117.097 115.700 0.010 0.000 2.558 55 S HA -0.002 4.468 4.470 -0.001 0.000 0.287 55 S C -1.510 173.108 174.600 0.029 0.000 1.321 55 S CA -0.831 57.380 58.200 0.017 0.000 1.048 55 S CB 1.071 64.278 63.200 0.011 0.000 0.844 55 S HN 0.172 nan 8.310 nan 0.000 0.512 56 P HA -0.113 nan 4.420 nan 0.000 0.215 56 P C 0.998 178.347 177.300 0.082 0.000 1.153 56 P CA 1.084 64.218 63.100 0.056 0.000 0.853 56 P CB 0.118 31.852 31.700 0.058 0.000 0.788 57 E N -1.083 119.172 120.200 0.091 0.000 2.058 57 E HA -0.153 4.196 4.350 -0.001 0.000 0.194 57 E C 2.070 178.660 176.600 -0.017 0.000 0.997 57 E CA 1.321 57.795 56.400 0.123 0.000 0.801 57 E CB -0.782 29.001 29.700 0.138 0.000 0.746 57 E HN 0.150 nan 8.360 nan 0.000 0.450 58 M N -0.102 119.483 119.600 -0.025 0.000 2.175 58 M HA -0.121 4.359 4.480 -0.001 0.000 0.264 58 M C 2.272 178.613 176.300 0.069 0.000 1.063 58 M CA 0.934 56.222 55.300 -0.020 0.000 1.119 58 M CB -0.743 31.844 32.600 -0.021 0.000 1.377 58 M HN 0.293 nan 8.290 nan 0.000 0.415 59 C N 0.413 119.746 119.300 0.055 0.000 2.440 59 C HA -0.157 4.303 4.460 -0.001 0.000 0.278 59 C C 2.409 177.443 174.990 0.073 0.000 1.295 59 C CA 1.198 60.251 59.018 0.059 0.000 1.738 59 C CB -1.023 26.740 27.740 0.039 0.000 1.987 59 C HN 0.572 nan 8.230 nan 0.000 0.492 60 D N -0.305 120.150 120.400 0.093 0.000 2.144 60 D HA -0.149 4.490 4.640 -0.001 0.000 0.200 60 D C 1.855 178.224 176.300 0.115 0.000 0.978 60 D CA 0.932 55.007 54.000 0.125 0.000 0.833 60 D CB -0.284 40.644 40.800 0.214 0.000 0.961 60 D HN 0.423 nan 8.370 nan 0.000 0.470 61 F N 1.173 121.034 119.950 -0.148 0.000 2.069 61 F HA -0.144 4.382 4.527 -0.002 0.000 0.298 61 F C 2.145 177.960 175.800 0.026 0.000 1.113 61 F CA 1.929 59.795 58.000 -0.224 0.000 1.214 61 F CB -0.643 38.110 39.000 -0.411 0.000 0.978 61 F HN 0.026 nan 8.300 nan 0.000 0.474 62 A N -0.028 122.861 122.820 0.115 0.000 2.015 62 A HA 0.053 4.372 4.320 -0.001 0.000 0.219 62 A C 2.312 179.947 177.584 0.084 0.000 1.163 62 A CA 1.401 53.513 52.037 0.126 0.000 0.646 62 A CB -1.411 17.668 19.000 0.133 0.000 0.806 62 A HN 0.500 nan 8.150 nan 0.000 0.448 63 A N -0.470 122.373 122.820 0.037 0.000 1.968 63 A HA 0.213 4.532 4.320 -0.001 0.000 0.217 63 A C 2.307 179.898 177.584 0.011 0.000 1.169 63 A CA 1.523 53.589 52.037 0.048 0.000 0.638 63 A CB -1.148 17.876 19.000 0.041 0.000 0.812 63 A HN 0.676 nan 8.150 nan 0.000 0.446 64 G N -1.245 107.476 108.800 -0.131 0.000 2.448 64 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.219 64 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.219 64 G C 1.281 175.930 174.900 -0.418 0.000 1.127 64 G CA 1.040 45.956 45.100 -0.306 0.000 0.766 64 G HN 0.498 nan 8.290 nan 0.000 0.552 65 F N -0.831 119.030 119.950 -0.148 0.000 2.335 65 F HA 0.148 4.675 4.527 0.001 0.000 0.296 65 F C 2.385 178.170 175.800 -0.024 0.000 1.091 65 F CA 0.767 58.701 58.000 -0.110 0.000 1.399 65 F CB -0.219 38.694 39.000 -0.146 0.000 1.067 65 F HN 0.178 nan 8.300 nan 0.000 0.520 66 H N 0.738 119.853 119.070 0.075 0.000 2.353 66 H HA -0.151 4.404 4.556 -0.001 0.000 0.300 66 H C 2.167 177.497 175.328 0.003 0.000 1.090 66 H CA 1.623 57.692 56.048 0.035 0.000 1.327 66 H CB 0.150 29.924 29.762 0.021 0.000 1.383 66 H HN 0.078 nan 8.280 nan 0.000 0.508 67 I N 0.738 121.287 120.570 -0.036 0.000 2.142 67 I HA -0.255 3.915 4.170 -0.001 0.000 0.240 67 I C 2.799 178.854 176.117 -0.103 0.000 1.078 67 I CA 0.653 61.896 61.300 -0.095 0.000 1.343 67 I CB -1.314 36.644 38.000 -0.071 0.000 1.046 67 I HN 0.260 nan 8.210 nan 0.000 0.405 68 L N 0.727 121.902 121.223 -0.081 0.000 2.012 68 L HA -0.177 4.162 4.340 -0.001 0.000 0.210 68 L C 2.548 179.400 176.870 -0.030 0.000 1.073 68 L CA 1.630 56.438 54.840 -0.054 0.000 0.748 68 L CB -0.511 41.527 42.059 -0.035 0.000 0.891 68 L HN -0.046 nan 8.230 nan 0.000 0.431 69 V N -0.161 119.744 119.914 -0.016 0.000 2.343 69 V HA -0.230 3.890 4.120 -0.001 0.000 0.247 69 V C 2.582 178.633 176.094 -0.072 0.000 1.051 69 V CA 1.764 64.049 62.300 -0.024 0.000 1.036 69 V CB -1.479 30.344 31.823 -0.000 0.000 0.654 69 V HN 0.659 nan 8.190 nan 0.000 0.451 70 G N -1.050 107.665 108.800 -0.143 0.000 2.440 70 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.218 70 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.218 70 G C 1.497 176.347 174.900 -0.085 0.000 1.154 70 G CA 0.924 45.937 45.100 -0.145 0.000 0.767 70 G HN 0.559 nan 8.290 nan 0.000 0.552 71 Q N -0.385 119.371 119.800 -0.072 0.000 2.123 71 Q HA 0.106 4.445 4.340 -0.001 0.000 0.199 71 Q C 2.606 178.588 176.000 -0.029 0.000 0.966 71 Q CA 0.640 56.413 55.803 -0.050 0.000 0.845 71 Q CB -0.111 28.597 28.738 -0.050 0.000 0.907 71 Q HN 0.520 nan 8.270 nan 0.000 0.439 72 I N 1.166 121.722 120.570 -0.023 0.000 2.286 72 I HA -0.279 3.890 4.170 -0.001 0.000 0.248 72 I C 1.548 177.665 176.117 0.001 0.000 1.115 72 I CA 1.009 62.305 61.300 -0.006 0.000 1.392 72 I CB -0.165 37.836 38.000 0.002 0.000 1.065 72 I HN 0.137 nan 8.210 nan 0.000 0.418 73 D N 0.767 121.162 120.400 -0.009 0.000 2.117 73 D HA -0.168 4.471 4.640 -0.001 0.000 0.197 73 D C 1.761 178.076 176.300 0.024 0.000 0.987 73 D CA 1.196 55.199 54.000 0.005 0.000 0.829 73 D CB -0.348 40.446 40.800 -0.010 0.000 0.961 73 D HN 0.276 nan 8.370 nan 0.000 0.460 74 D N 0.561 120.959 120.400 -0.004 0.000 2.106 74 D HA -0.142 4.498 4.640 -0.001 0.000 0.191 74 D C 1.998 178.321 176.300 0.039 0.000 0.997 74 D CA 1.592 55.587 54.000 -0.008 0.000 0.834 74 D CB -0.400 40.378 40.800 -0.037 0.000 0.956 74 D HN 0.163 nan 8.370 nan 0.000 0.448 75 A N 0.372 123.208 122.820 0.026 0.000 1.898 75 A HA -0.095 4.225 4.320 -0.001 0.000 0.216 75 A C 2.384 179.996 177.584 0.047 0.000 1.181 75 A CA 0.813 52.870 52.037 0.033 0.000 0.620 75 A CB -0.804 18.205 19.000 0.015 0.000 0.819 75 A HN 0.213 nan 8.150 nan 0.000 0.442 76 L N -1.419 119.831 121.223 0.045 0.000 2.079 76 L HA -0.265 4.075 4.340 -0.001 0.000 0.210 76 L C 2.595 179.498 176.870 0.055 0.000 1.081 76 L CA 1.964 56.828 54.840 0.039 0.000 0.752 76 L CB -0.589 41.489 42.059 0.030 0.000 0.896 76 L HN 0.713 nan 8.230 nan 0.000 0.433 77 H N -0.159 118.905 119.070 -0.009 0.000 2.319 77 H HA -0.192 4.364 4.556 -0.001 0.000 0.299 77 H C 2.229 177.552 175.328 -0.007 0.000 1.092 77 H CA 1.853 57.896 56.048 -0.008 0.000 1.302 77 H CB 0.071 29.827 29.762 -0.010 0.000 1.373 77 H HN 0.175 nan 8.280 nan 0.000 0.497 78 L N -0.197 121.126 121.223 0.166 0.000 2.027 78 L HA -0.119 4.221 4.340 -0.001 0.000 0.206 78 L C 2.949 179.829 176.870 0.017 0.000 1.074 78 L CA 0.921 55.821 54.840 0.100 0.000 0.745 78 L CB -0.688 41.425 42.059 0.090 0.000 0.898 78 L HN 0.451 nan 8.230 nan 0.000 0.433 79 A N -0.083 122.744 122.820 0.012 0.000 1.948 79 A HA -0.287 4.033 4.320 -0.001 0.000 0.220 79 A C 2.142 179.709 177.584 -0.029 0.000 1.177 79 A CA 2.217 54.251 52.037 -0.005 0.000 0.636 79 A CB -0.855 18.145 19.000 0.000 0.000 0.815 79 A HN 0.519 nan 8.150 nan 0.000 0.449 80 N N -0.651 118.016 118.700 -0.055 0.000 2.188 80 N HA -0.142 4.598 4.740 -0.001 0.000 0.184 80 N C 1.615 177.062 175.510 -0.105 0.000 1.018 80 N CA 1.302 54.300 53.050 -0.088 0.000 0.858 80 N CB -0.143 38.266 38.487 -0.130 0.000 0.989 80 N HN 0.628 nan 8.380 nan 0.000 0.426 81 E N -0.411 119.712 120.200 -0.129 0.000 2.338 81 E HA -0.081 4.269 4.350 -0.001 0.000 0.197 81 E C 0.882 177.454 176.600 -0.046 0.000 1.007 81 E CA 0.602 56.944 56.400 -0.095 0.000 0.849 81 E CB -0.013 29.643 29.700 -0.072 0.000 0.774 81 E HN 0.557 nan 8.360 nan 0.000 0.506 82 G N 1.616 110.395 108.800 -0.035 0.000 2.159 82 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.227 82 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.227 82 G C 0.084 174.978 174.900 -0.009 0.000 0.986 82 G CA -0.059 45.029 45.100 -0.020 0.000 0.651 82 G HN 0.139 nan 8.290 nan 0.000 0.523 83 K N 1.489 121.887 120.400 -0.004 0.000 2.142 83 K HA 0.463 4.783 4.320 -0.001 0.000 0.250 83 K C 1.773 178.378 176.600 0.007 0.000 1.148 83 K CA -0.208 56.082 56.287 0.006 0.000 1.040 83 K CB 1.056 33.566 32.500 0.017 0.000 1.569 83 K HN 0.133 nan 8.250 nan 0.000 0.361 84 V N 2.105 122.021 119.914 0.004 0.000 2.231 84 V HA -0.342 3.777 4.120 -0.001 0.000 0.248 84 V C 2.110 178.208 176.094 0.006 0.000 1.054 84 V CA 1.701 64.004 62.300 0.004 0.000 1.015 84 V CB -0.346 31.478 31.823 0.002 0.000 0.638 84 V HN 0.643 nan 8.190 nan 0.000 0.444 85 K N 0.248 120.651 120.400 0.005 0.000 2.032 85 K HA -0.200 4.119 4.320 -0.001 0.000 0.209 85 K C 2.172 178.776 176.600 0.007 0.000 1.048 85 K CA 1.779 58.069 56.287 0.005 0.000 0.927 85 K CB -0.293 32.209 32.500 0.004 0.000 0.712 85 K HN 0.713 nan 8.250 nan 0.000 0.441 86 E N 0.678 120.884 120.200 0.010 0.000 2.208 86 E HA -0.103 4.246 4.350 -0.001 0.000 0.193 86 E C 1.924 178.533 176.600 0.014 0.000 0.988 86 E CA 0.985 57.392 56.400 0.011 0.000 0.828 86 E CB -0.155 29.554 29.700 0.015 0.000 0.763 86 E HN 0.250 nan 8.360 nan 0.000 0.478 87 A N 1.646 124.476 122.820 0.016 0.000 1.972 87 A HA -0.204 4.116 4.320 -0.001 0.000 0.219 87 A C 2.180 179.770 177.584 0.010 0.000 1.169 87 A CA 1.450 53.497 52.037 0.017 0.000 0.635 87 A CB -0.425 18.585 19.000 0.016 0.000 0.810 87 A HN 0.241 nan 8.150 nan 0.000 0.446 88 Q N -1.013 118.792 119.800 0.007 0.000 2.187 88 Q HA 0.072 4.411 4.340 -0.001 0.000 0.199 88 Q C 2.280 178.281 176.000 0.003 0.000 0.957 88 Q CA 0.971 56.777 55.803 0.005 0.000 0.857 88 Q CB -0.231 28.509 28.738 0.004 0.000 0.929 88 Q HN 0.672 nan 8.270 nan 0.000 0.453 89 A N 0.654 123.475 122.820 0.002 0.000 2.016 89 A HA 0.067 4.387 4.320 -0.001 0.000 0.217 89 A C 2.134 179.716 177.584 -0.004 0.000 1.162 89 A CA 1.192 53.229 52.037 -0.001 0.000 0.662 89 A CB -0.315 18.685 19.000 -0.001 0.000 0.812 89 A HN 0.347 nan 8.150 nan 0.000 0.450 90 A N -0.157 122.662 122.820 -0.002 0.000 1.930 90 A HA 0.333 4.652 4.320 -0.001 0.000 0.215 90 A C 2.420 180.000 177.584 -0.008 0.000 1.176 90 A CA 1.466 53.499 52.037 -0.006 0.000 0.632 90 A CB -0.805 18.194 19.000 -0.002 0.000 0.819 90 A HN 0.883 nan 8.150 nan 0.000 0.445 91 A N -0.189 122.629 122.820 -0.003 0.000 1.902 91 A HA -0.175 4.145 4.320 -0.001 0.000 0.217 91 A C 1.960 179.540 177.584 -0.006 0.000 1.181 91 A CA 1.684 53.719 52.037 -0.003 0.000 0.623 91 A CB -0.454 18.548 19.000 0.002 0.000 0.818 91 A HN 0.450 nan 8.150 nan 0.000 0.443 92 E N -0.035 120.161 120.200 -0.006 0.000 2.118 92 E HA -0.218 4.131 4.350 -0.001 0.000 0.195 92 E C 2.076 178.667 176.600 -0.014 0.000 0.992 92 E CA 1.457 57.852 56.400 -0.008 0.000 0.804 92 E CB -0.315 29.381 29.700 -0.005 0.000 0.741 92 E HN 0.797 nan 8.360 nan 0.000 0.458 93 Q N 0.046 119.835 119.800 -0.017 0.000 2.436 93 Q HA -0.012 4.327 4.340 -0.001 0.000 0.209 93 Q C 2.241 178.221 176.000 -0.033 0.000 0.965 93 Q CA 0.243 56.031 55.803 -0.024 0.000 0.910 93 Q CB 0.009 28.733 28.738 -0.023 0.000 0.980 93 Q HN 0.263 nan 8.270 nan 0.000 0.491 94 L N 0.477 121.681 121.223 -0.031 0.000 2.093 94 L HA -0.190 4.150 4.340 -0.001 0.000 0.208 94 L C 2.084 178.921 176.870 -0.056 0.000 1.085 94 L CA 1.113 55.927 54.840 -0.042 0.000 0.755 94 L CB -0.346 41.695 42.059 -0.031 0.000 0.904 94 L HN 0.136 nan 8.230 nan 0.000 0.435 95 K N -0.345 120.029 120.400 -0.043 0.000 2.173 95 K HA -0.195 4.124 4.320 -0.001 0.000 0.207 95 K C 1.998 178.555 176.600 -0.071 0.000 1.046 95 K CA 1.890 58.148 56.287 -0.049 0.000 0.929 95 K CB -0.468 32.017 32.500 -0.025 0.000 0.720 95 K HN 0.341 nan 8.250 nan 0.000 0.453 96 T N 0.582 115.099 114.554 -0.062 0.000 2.803 96 T HA -0.120 4.230 4.350 -0.001 0.000 0.269 96 T C 1.885 176.527 174.700 -0.095 0.000 1.052 96 T CA 1.763 63.824 62.100 -0.066 0.000 1.136 96 T CB -0.249 68.589 68.868 -0.050 0.000 0.864 96 T HN 0.306 nan 8.240 nan 0.000 0.467 97 T N 1.161 115.649 114.554 -0.111 0.000 2.851 97 T HA -0.057 4.292 4.350 -0.001 0.000 0.262 97 T C 2.377 176.940 174.700 -0.229 0.000 1.043 97 T CA 0.891 62.902 62.100 -0.149 0.000 1.140 97 T CB -0.632 68.155 68.868 -0.135 0.000 0.872 97 T HN 0.466 nan 8.240 nan 0.000 0.446 98 C N 2.201 121.352 119.300 -0.248 0.000 2.367 98 C HA -0.152 4.308 4.460 -0.001 0.000 0.276 98 C C 2.650 177.281 174.990 -0.597 0.000 1.195 98 C CA 0.794 59.552 59.018 -0.433 0.000 1.756 98 C CB -1.546 26.023 27.740 -0.285 0.000 2.046 98 C HN 0.648 nan 8.230 nan 0.000 0.453 99 N N 1.183 119.706 118.700 -0.295 0.000 2.084 99 N HA -0.127 4.613 4.740 -0.001 0.000 0.190 99 N C 1.971 177.415 175.510 -0.110 0.000 1.030 99 N CA 1.282 54.240 53.050 -0.153 0.000 0.849 99 N CB -0.305 38.144 38.487 -0.062 0.000 1.012 99 N HN 0.549 nan 8.380 nan 0.000 0.423 100 A N 0.853 123.603 122.820 -0.117 0.000 1.892 100 A HA -0.257 4.062 4.320 -0.001 0.000 0.218 100 A C 2.584 180.123 177.584 -0.075 0.000 1.188 100 A CA 1.577 53.562 52.037 -0.087 0.000 0.631 100 A CB -1.301 17.648 19.000 -0.085 0.000 0.822 100 A HN 0.591 nan 8.150 nan 0.000 0.447 101 C N -0.936 118.304 119.300 -0.100 0.000 2.446 101 C HA -0.076 4.383 4.460 -0.001 0.000 0.277 101 C C 2.534 177.617 174.990 0.156 0.000 1.275 101 C CA 1.284 60.318 59.018 0.025 0.000 1.727 101 C CB -1.655 26.036 27.740 -0.081 0.000 2.010 101 C HN 0.735 nan 8.230 nan 0.000 0.486 102 H N -0.440 118.651 119.070 0.035 0.000 2.421 102 H HA -0.124 4.432 4.556 -0.001 0.000 0.298 102 H C 2.389 177.720 175.328 0.005 0.000 1.087 102 H CA 1.394 57.471 56.048 0.049 0.000 1.330 102 H CB 0.075 29.858 29.762 0.034 0.000 1.388 102 H HN 0.602 nan 8.280 nan 0.000 0.526 103 Q N 0.985 120.832 119.800 0.079 0.000 2.119 103 Q HA -0.108 4.232 4.340 -0.001 0.000 0.201 103 Q C 1.879 177.828 176.000 -0.085 0.000 0.972 103 Q CA 1.110 56.911 55.803 -0.004 0.000 0.847 103 Q CB 0.015 28.734 28.738 -0.032 0.000 0.903 103 Q HN 0.521 nan 8.270 nan 0.000 0.433 104 K N -0.607 119.674 120.400 -0.200 0.000 2.067 104 K HA -0.031 4.289 4.320 -0.001 0.000 0.203 104 K C 1.329 177.652 176.600 -0.461 0.000 1.048 104 K CA 1.040 57.017 56.287 -0.516 0.000 0.954 104 K CB 0.177 32.017 32.500 -1.100 0.000 0.737 104 K HN 0.189 nan 8.250 nan 0.000 0.444 105 Y N -0.429 119.941 120.300 0.118 0.000 2.527 105 Y HA 0.243 4.793 4.550 -0.000 0.000 0.247 105 Y C 0.892 176.851 175.900 0.097 0.000 1.138 105 Y CA -0.868 57.302 58.100 0.116 0.000 1.228 105 Y CB 0.803 39.397 38.460 0.222 0.000 1.252 105 Y HN -0.113 nan 8.280 nan 0.000 0.531 106 R N 0.000 120.625 120.500 0.209 0.000 2.786 106 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 106 R CA 0.000 56.165 56.100 0.109 0.000 0.921 106 R CB 0.000 30.309 30.300 0.015 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535