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 1nlw_1_A DATA FIRST_RESID 2 DATA SEQUENCE SRSTHNEMEK NRRAHLRLSL EKLKGLVPLG PDSSRHTTLS LLTKAKLHIK DATA SEQUENCE KLEDSDRKAV HQIDQLQREQ RHLKRQLEK 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.625 174.600 0.041 0.000 1.055 2 S CA 0.000 58.215 58.200 0.024 0.000 1.107 2 S CB 0.000 63.211 63.200 0.018 0.000 0.593 3 R N 1.934 122.460 120.500 0.043 0.000 2.139 3 R HA -0.049 4.280 4.340 -0.018 0.000 0.243 3 R C 2.440 178.783 176.300 0.072 0.000 1.145 3 R CA 1.872 58.013 56.100 0.069 0.000 0.976 3 R CB -0.684 29.648 30.300 0.053 0.000 0.866 3 R HN 0.738 nan 8.270 nan 0.000 0.449 4 S N -0.803 114.924 115.700 0.044 0.000 2.537 4 S HA -0.072 4.387 4.470 -0.018 0.000 0.240 4 S C 1.552 176.173 174.600 0.036 0.000 0.981 4 S CA 1.358 59.577 58.200 0.032 0.000 0.948 4 S CB -0.042 63.170 63.200 0.021 0.000 0.759 4 S HN 0.191 nan 8.310 nan 0.000 0.531 5 T N 0.739 115.326 114.554 0.056 0.000 2.901 5 T HA 0.064 4.402 4.350 -0.018 0.000 0.252 5 T C 1.606 176.361 174.700 0.092 0.000 1.035 5 T CA 1.209 63.346 62.100 0.061 0.000 1.142 5 T CB -0.471 68.432 68.868 0.059 0.000 0.869 5 T HN 0.669 nan 8.240 nan 0.000 0.442 6 H N 1.967 121.041 119.070 0.007 0.000 2.326 6 H HA 0.119 4.664 4.556 -0.018 0.000 0.301 6 H C 1.988 177.322 175.328 0.010 0.000 1.081 6 H CA 1.667 57.720 56.048 0.008 0.000 1.334 6 H CB -0.480 29.286 29.762 0.007 0.000 1.385 6 H HN 0.355 nan 8.280 nan 0.000 0.504 7 N N -0.431 118.246 118.700 -0.038 0.000 2.223 7 N HA -0.156 4.573 4.740 -0.018 0.000 0.185 7 N C 1.532 176.993 175.510 -0.082 0.000 1.016 7 N CA 0.972 53.964 53.050 -0.097 0.000 0.863 7 N CB 0.037 38.513 38.487 -0.020 0.000 0.983 7 N HN 0.355 nan 8.380 nan 0.000 0.429 8 E N 0.933 121.110 120.200 -0.038 0.000 2.158 8 E HA 0.047 4.386 4.350 -0.018 0.000 0.191 8 E C 1.900 178.485 176.600 -0.025 0.000 0.982 8 E CA 0.758 57.145 56.400 -0.022 0.000 0.823 8 E CB 0.124 29.824 29.700 0.000 0.000 0.766 8 E HN 0.280 nan 8.360 nan 0.000 0.468 9 M N -0.102 119.480 119.600 -0.031 0.000 2.132 9 M HA -0.112 4.357 4.480 -0.018 0.000 0.263 9 M C 2.108 178.380 176.300 -0.047 0.000 1.065 9 M CA 1.493 56.783 55.300 -0.017 0.000 1.122 9 M CB -0.213 32.395 32.600 0.012 0.000 1.365 9 M HN 0.011 nan 8.290 nan 0.000 0.411 10 E N 1.242 121.361 120.200 -0.135 0.000 2.051 10 E HA -0.213 4.125 4.350 -0.018 0.000 0.192 10 E C 1.812 178.375 176.600 -0.062 0.000 0.991 10 E CA 1.695 58.014 56.400 -0.136 0.000 0.799 10 E CB -0.164 29.386 29.700 -0.251 0.000 0.748 10 E HN 0.324 nan 8.360 nan 0.000 0.449 11 K N -0.137 120.228 120.400 -0.058 0.000 2.103 11 K HA -0.216 4.093 4.320 -0.018 0.000 0.207 11 K C 1.975 178.570 176.600 -0.009 0.000 1.048 11 K CA 1.668 57.936 56.287 -0.032 0.000 0.930 11 K CB -0.231 32.250 32.500 -0.031 0.000 0.716 11 K HN 0.101 nan 8.250 nan 0.000 0.444 12 N N 0.496 119.203 118.700 0.011 0.000 2.300 12 N HA -0.107 4.622 4.740 -0.018 0.000 0.179 12 N C 1.750 177.341 175.510 0.135 0.000 1.016 12 N CA 0.898 53.985 53.050 0.061 0.000 0.876 12 N CB 0.052 38.591 38.487 0.085 0.000 0.979 12 N HN 0.149 nan 8.380 nan 0.000 0.432 13 R N 0.212 120.762 120.500 0.082 0.000 2.066 13 R HA 0.059 4.388 4.340 -0.018 0.000 0.232 13 R C 2.033 178.382 176.300 0.082 0.000 1.131 13 R CA 1.121 57.273 56.100 0.087 0.000 0.955 13 R CB -0.018 30.300 30.300 0.030 0.000 0.851 13 R HN 0.233 nan 8.270 nan 0.000 0.432 14 R N -0.250 120.273 120.500 0.038 0.000 2.096 14 R HA -0.083 4.246 4.340 -0.018 0.000 0.235 14 R C 2.271 178.584 176.300 0.022 0.000 1.127 14 R CA 1.254 57.370 56.100 0.026 0.000 0.968 14 R CB -0.269 30.034 30.300 0.005 0.000 0.861 14 R HN 0.240 nan 8.270 nan 0.000 0.440 15 A N 0.845 123.663 122.820 -0.002 0.000 1.877 15 A HA -0.185 4.124 4.320 -0.018 0.000 0.216 15 A C 1.817 179.353 177.584 -0.079 0.000 1.186 15 A CA 1.270 53.268 52.037 -0.064 0.000 0.620 15 A CB -0.707 18.217 19.000 -0.127 0.000 0.822 15 A HN 0.308 nan 8.150 nan 0.000 0.443 16 H N -1.266 117.805 119.070 0.001 0.000 2.387 16 H HA -0.111 4.431 4.556 -0.024 0.000 0.299 16 H C 2.054 177.387 175.328 0.009 0.000 1.090 16 H CA 1.822 57.873 56.048 0.004 0.000 1.332 16 H CB -0.229 29.535 29.762 0.003 0.000 1.386 16 H HN 0.408 nan 8.280 nan 0.000 0.516 17 L N 1.095 122.392 121.223 0.124 0.000 2.141 17 L HA -0.081 4.248 4.340 -0.018 0.000 0.209 17 L C 2.593 179.499 176.870 0.061 0.000 1.094 17 L CA 1.344 56.231 54.840 0.078 0.000 0.763 17 L CB -0.461 41.633 42.059 0.060 0.000 0.908 17 L HN -0.034 nan 8.230 nan 0.000 0.437 18 R N -0.973 119.555 120.500 0.047 0.000 2.092 18 R HA -0.102 4.227 4.340 -0.018 0.000 0.231 18 R C 2.251 178.575 176.300 0.039 0.000 1.119 18 R CA 1.442 57.570 56.100 0.046 0.000 0.970 18 R CB -0.228 30.080 30.300 0.013 0.000 0.864 18 R HN 0.403 nan 8.270 nan 0.000 0.440 19 L N -0.254 120.981 121.223 0.020 0.000 2.093 19 L HA -0.149 4.180 4.340 -0.018 0.000 0.208 19 L C 2.325 179.217 176.870 0.038 0.000 1.085 19 L CA 1.192 56.042 54.840 0.017 0.000 0.755 19 L CB -0.257 41.805 42.059 0.004 0.000 0.904 19 L HN 0.192 nan 8.230 nan 0.000 0.435 20 S N -0.070 115.661 115.700 0.051 0.000 2.383 20 S HA -0.149 4.310 4.470 -0.018 0.000 0.227 20 S C 1.843 176.465 174.600 0.037 0.000 1.026 20 S CA 0.978 59.205 58.200 0.044 0.000 0.981 20 S CB -0.221 63.006 63.200 0.046 0.000 0.818 20 S HN 0.194 nan 8.310 nan 0.000 0.472 21 L N 2.091 123.341 121.223 0.045 0.000 2.027 21 L HA -0.047 4.282 4.340 -0.018 0.000 0.206 21 L C 2.324 179.226 176.870 0.054 0.000 1.074 21 L CA 1.673 56.539 54.840 0.043 0.000 0.745 21 L CB -0.528 41.575 42.059 0.073 0.000 0.898 21 L HN 0.106 nan 8.230 nan 0.000 0.433 22 E N -0.239 120.004 120.200 0.071 0.000 2.085 22 E HA -0.289 4.050 4.350 -0.018 0.000 0.194 22 E C 2.171 178.791 176.600 0.033 0.000 0.994 22 E CA 1.210 57.647 56.400 0.061 0.000 0.801 22 E CB -0.206 29.519 29.700 0.042 0.000 0.743 22 E HN 0.489 nan 8.360 nan 0.000 0.453 23 K N 0.556 120.972 120.400 0.027 0.000 2.009 23 K HA -0.172 4.137 4.320 -0.018 0.000 0.210 23 K C 2.234 178.841 176.600 0.012 0.000 1.049 23 K CA 1.009 57.307 56.287 0.018 0.000 0.929 23 K CB -0.218 32.294 32.500 0.021 0.000 0.714 23 K HN 0.005 nan 8.250 nan 0.000 0.440 24 L N 2.013 123.243 121.223 0.012 0.000 2.079 24 L HA -0.178 4.151 4.340 -0.018 0.000 0.210 24 L C 2.191 179.056 176.870 -0.010 0.000 1.081 24 L CA 1.849 56.691 54.840 0.003 0.000 0.752 24 L CB -0.530 41.530 42.059 0.002 0.000 0.896 24 L HN 0.165 nan 8.230 nan 0.000 0.433 25 K N -1.004 119.395 120.400 -0.003 0.000 2.147 25 K HA -0.113 4.196 4.320 -0.018 0.000 0.205 25 K C 1.987 178.580 176.600 -0.012 0.000 1.049 25 K CA 1.229 57.512 56.287 -0.006 0.000 0.936 25 K CB -0.511 32.006 32.500 0.028 0.000 0.722 25 K HN 0.462 nan 8.250 nan 0.000 0.446 26 G N 1.755 110.552 108.800 -0.005 0.000 2.421 26 G HA2 -0.121 3.828 3.960 -0.018 0.000 0.216 26 G HA3 -0.121 3.828 3.960 -0.018 0.000 0.216 26 G C 0.865 175.749 174.900 -0.026 0.000 1.171 26 G CA 0.622 45.716 45.100 -0.010 0.000 0.775 26 G HN 0.163 nan 8.290 nan 0.000 0.543 27 L N -0.494 120.712 121.223 -0.029 0.000 2.482 27 L HA 0.444 4.773 4.340 -0.018 0.000 0.242 27 L C 0.376 177.180 176.870 -0.111 0.000 1.210 27 L CA -0.700 54.111 54.840 -0.049 0.000 0.819 27 L CB 0.730 42.778 42.059 -0.017 0.000 1.203 27 L HN 0.066 nan 8.230 nan 0.000 0.495 28 V N -0.445 119.328 119.914 -0.234 0.000 3.436 28 V HA -0.157 3.952 4.120 -0.018 0.000 0.491 28 V C -1.339 174.603 176.094 -0.253 0.000 0.682 28 V CA -0.140 61.916 62.300 -0.406 0.000 2.037 28 V CB -0.587 31.094 31.823 -0.237 0.000 2.477 28 V HN 0.865 nan 8.190 nan 0.000 0.505 29 P HA -0.177 nan 4.420 nan 0.000 0.218 29 P C 1.627 178.876 177.300 -0.085 0.000 1.146 29 P CA 3.370 66.395 63.100 -0.126 0.000 0.813 29 P CB 0.000 31.645 31.700 -0.092 0.000 0.778 30 L N -2.525 118.642 121.223 -0.093 0.000 3.783 30 L HA -0.230 4.099 4.340 -0.018 0.000 0.053 30 L C 1.003 177.853 176.870 -0.034 0.000 4.185 30 L CA 2.442 57.249 54.840 -0.056 0.000 0.841 30 L CB -2.554 nan 42.059 nan 0.000 3.418 30 L HN 0.612 nan 8.230 nan 0.000 0.835 31 G N -3.262 105.522 108.800 -0.026 0.000 2.660 31 G HA2 0.827 4.775 3.960 -0.018 0.000 0.290 31 G HA3 0.827 4.775 3.960 -0.018 0.000 0.290 31 G C -2.259 172.634 174.900 -0.012 0.000 1.432 31 G CA 0.274 45.365 45.100 -0.015 0.000 0.807 31 G HN 1.941 nan 8.290 nan 0.000 0.485 32 P HA 0.736 nan 4.420 nan 0.000 0.294 32 P C 0.158 177.456 177.300 -0.004 0.000 1.294 32 P CA 1.836 64.932 63.100 -0.006 0.000 0.827 32 P CB 0.188 31.885 31.700 -0.004 0.000 0.992 33 D N -0.733 119.664 120.400 -0.004 0.000 3.876 33 D HA 0.294 4.922 4.640 -0.018 0.000 0.275 33 D C 0.897 177.196 176.300 -0.001 0.000 2.055 33 D CA 0.699 54.698 54.000 -0.002 0.000 1.173 33 D CB -1.631 39.168 40.800 -0.001 0.000 0.929 33 D HN 1.537 nan 8.370 nan 0.000 1.134 34 S N -0.398 115.302 115.700 0.000 0.000 2.998 34 S HA 0.592 5.051 4.470 -0.018 0.000 0.348 34 S C 1.003 175.606 174.600 0.005 0.000 1.210 34 S CA 1.817 60.018 58.200 0.002 0.000 1.118 34 S CB -1.270 61.931 63.200 0.002 0.000 0.832 34 S HN 2.172 nan 8.310 nan 0.000 0.516 35 S N 2.902 118.607 115.700 0.008 0.000 2.645 35 S HA 0.752 5.211 4.470 -0.018 0.000 0.266 35 S C 0.565 175.181 174.600 0.026 0.000 1.258 35 S CA -0.444 57.764 58.200 0.014 0.000 0.990 35 S CB 0.442 63.651 63.200 0.015 0.000 0.967 35 S HN 0.793 nan 8.310 nan 0.000 0.556 36 R N -0.238 120.282 120.500 0.033 0.000 2.740 36 R HA 0.375 4.704 4.340 -0.018 0.000 0.282 36 R C 0.450 176.802 176.300 0.086 0.000 0.969 36 R CA -0.786 55.346 56.100 0.053 0.000 0.918 36 R CB 1.509 31.828 30.300 0.032 0.000 1.175 36 R HN 0.895 nan 8.270 nan 0.000 0.464 37 H N 1.191 120.256 119.070 -0.007 0.000 2.276 37 H HA -0.016 4.546 4.556 0.010 0.000 0.324 37 H C 0.181 175.506 175.328 -0.005 0.000 1.093 37 H CA 2.216 58.260 56.048 -0.007 0.000 1.539 37 H CB 0.730 30.488 29.762 -0.007 0.000 1.479 37 H HN 0.707 nan 8.280 nan 0.000 0.582 38 T N -0.763 113.850 114.554 0.098 0.000 10.649 38 T HA -0.300 4.039 4.350 -0.018 0.000 0.405 38 T C 1.098 175.760 174.700 -0.063 0.000 1.545 38 T CA 2.185 64.296 62.100 0.018 0.000 2.508 38 T CB -1.798 67.063 68.868 -0.011 0.000 2.850 38 T HN 0.652 nan 8.240 nan 0.000 1.062 39 T N -0.297 114.087 114.554 -0.283 0.000 12.209 39 T HA -0.335 4.004 4.350 -0.018 0.000 0.417 39 T C 1.154 175.760 174.700 -0.158 0.000 1.458 39 T CA 1.949 63.863 62.100 -0.310 0.000 2.409 39 T CB -1.487 67.303 68.868 -0.130 0.000 2.842 39 T HN 0.601 nan 8.240 nan 0.000 0.841 40 L N 2.159 123.330 121.223 -0.087 0.000 2.046 40 L HA -0.016 4.313 4.340 -0.018 0.000 0.208 40 L C 2.494 179.332 176.870 -0.053 0.000 1.077 40 L CA 3.055 57.864 54.840 -0.052 0.000 0.747 40 L CB -0.689 41.354 42.059 -0.027 0.000 0.896 40 L HN 0.661 nan 8.230 nan 0.000 0.432 41 S N -1.040 114.626 115.700 -0.057 0.000 2.402 41 S HA -0.170 4.289 4.470 -0.018 0.000 0.229 41 S C 1.998 176.565 174.600 -0.055 0.000 1.021 41 S CA 1.143 59.317 58.200 -0.043 0.000 0.974 41 S CB -0.959 62.222 63.200 -0.031 0.000 0.800 41 S HN 0.405 nan 8.310 nan 0.000 0.484 42 L N 1.612 122.778 121.223 -0.094 0.000 2.027 42 L HA 0.226 4.555 4.340 -0.018 0.000 0.206 42 L C 2.264 179.098 176.870 -0.061 0.000 1.074 42 L CA 1.522 56.307 54.840 -0.092 0.000 0.745 42 L CB -0.848 41.118 42.059 -0.155 0.000 0.898 42 L HN 0.350 nan 8.230 nan 0.000 0.433 43 L N -0.993 120.192 121.223 -0.063 0.000 2.127 43 L HA -0.208 4.121 4.340 -0.018 0.000 0.211 43 L C 2.301 179.160 176.870 -0.019 0.000 1.089 43 L CA 1.635 56.454 54.840 -0.036 0.000 0.757 43 L CB -1.121 40.917 42.059 -0.036 0.000 0.899 43 L HN 0.308 nan 8.230 nan 0.000 0.434 44 T N -0.789 113.752 114.554 -0.021 0.000 2.732 44 T HA -0.188 4.151 4.350 -0.018 0.000 0.261 44 T C 1.950 176.651 174.700 0.002 0.000 1.040 44 T CA 1.356 63.451 62.100 -0.009 0.000 1.145 44 T CB -0.051 68.811 68.868 -0.011 0.000 0.866 44 T HN 0.083 nan 8.240 nan 0.000 0.427 45 K N 1.559 121.956 120.400 -0.004 0.000 2.097 45 K HA 0.081 4.390 4.320 -0.018 0.000 0.206 45 K C 2.240 178.861 176.600 0.035 0.000 1.049 45 K CA 1.285 57.577 56.287 0.008 0.000 0.933 45 K CB -0.619 31.872 32.500 -0.015 0.000 0.717 45 K HN 0.253 nan 8.250 nan 0.000 0.442 46 A N 1.032 123.866 122.820 0.023 0.000 1.877 46 A HA -0.217 4.091 4.320 -0.018 0.000 0.216 46 A C 2.114 179.742 177.584 0.072 0.000 1.186 46 A CA 1.975 54.044 52.037 0.053 0.000 0.620 46 A CB -0.642 18.372 19.000 0.024 0.000 0.822 46 A HN 0.409 nan 8.150 nan 0.000 0.443 47 K N -0.234 120.188 120.400 0.038 0.000 2.009 47 K HA -0.134 4.174 4.320 -0.018 0.000 0.210 47 K C 1.915 178.535 176.600 0.033 0.000 1.049 47 K CA 1.733 58.036 56.287 0.027 0.000 0.929 47 K CB -0.377 32.130 32.500 0.013 0.000 0.714 47 K HN 0.477 nan 8.250 nan 0.000 0.440 48 L N -0.128 121.120 121.223 0.041 0.000 2.083 48 L HA -0.193 4.136 4.340 -0.018 0.000 0.209 48 L C 2.672 179.580 176.870 0.062 0.000 1.083 48 L CA 1.501 56.365 54.840 0.040 0.000 0.752 48 L CB -0.633 41.448 42.059 0.037 0.000 0.899 48 L HN 0.399 nan 8.230 nan 0.000 0.433 49 H N 0.432 119.498 119.070 -0.006 0.000 2.357 49 H HA -0.126 4.416 4.556 -0.024 0.000 0.301 49 H C 2.187 177.513 175.328 -0.003 0.000 1.082 49 H CA 1.695 57.741 56.048 -0.004 0.000 1.342 49 H CB -0.017 29.743 29.762 -0.004 0.000 1.389 49 H HN 0.159 nan 8.280 nan 0.000 0.511 50 I N 0.057 120.605 120.570 -0.037 0.000 2.163 50 I HA -0.268 3.891 4.170 -0.018 0.000 0.243 50 I C 2.238 178.296 176.117 -0.099 0.000 1.085 50 I CA 1.313 62.559 61.300 -0.089 0.000 1.347 50 I CB -0.215 37.776 38.000 -0.015 0.000 1.044 50 I HN 0.167 nan 8.210 nan 0.000 0.408 51 K N 0.985 121.352 120.400 -0.055 0.000 2.074 51 K HA -0.241 4.068 4.320 -0.018 0.000 0.209 51 K C 1.987 178.548 176.600 -0.065 0.000 1.048 51 K CA 1.477 57.736 56.287 -0.045 0.000 0.926 51 K CB -0.325 32.162 32.500 -0.021 0.000 0.713 51 K HN 0.008 nan 8.250 nan 0.000 0.444 52 K N 0.626 120.973 120.400 -0.087 0.000 2.057 52 K HA 0.002 4.311 4.320 -0.018 0.000 0.206 52 K C 1.816 178.341 176.600 -0.126 0.000 1.050 52 K CA 1.230 57.462 56.287 -0.091 0.000 0.935 52 K CB -0.341 32.112 32.500 -0.077 0.000 0.715 52 K HN 0.098 nan 8.250 nan 0.000 0.439 53 L N 0.398 121.495 121.223 -0.211 0.000 2.046 53 L HA -0.184 4.145 4.340 -0.018 0.000 0.208 53 L C 2.280 179.093 176.870 -0.095 0.000 1.077 53 L CA 1.669 56.402 54.840 -0.179 0.000 0.747 53 L CB -0.405 41.516 42.059 -0.230 0.000 0.896 53 L HN 0.308 nan 8.230 nan 0.000 0.432 54 E N -0.164 119.988 120.200 -0.080 0.000 2.072 54 E HA -0.250 4.089 4.350 -0.018 0.000 0.191 54 E C 1.714 178.291 176.600 -0.038 0.000 0.985 54 E CA 1.377 57.747 56.400 -0.049 0.000 0.801 54 E CB -0.036 29.640 29.700 -0.040 0.000 0.750 54 E HN 0.432 nan 8.360 nan 0.000 0.452 55 D N -0.080 120.295 120.400 -0.042 0.000 2.144 55 D HA -0.103 4.525 4.640 -0.018 0.000 0.199 55 D C 1.835 178.119 176.300 -0.026 0.000 0.984 55 D CA 1.181 55.162 54.000 -0.032 0.000 0.834 55 D CB 0.136 40.917 40.800 -0.031 0.000 0.955 55 D HN -0.087 nan 8.370 nan 0.000 0.465 56 S N -0.399 115.282 115.700 -0.031 0.000 2.383 56 S HA -0.140 4.319 4.470 -0.018 0.000 0.227 56 S C 1.424 176.018 174.600 -0.011 0.000 1.026 56 S CA 1.106 59.294 58.200 -0.020 0.000 0.981 56 S CB -0.336 62.848 63.200 -0.026 0.000 0.818 56 S HN 0.425 nan 8.310 nan 0.000 0.472 57 D N 1.470 121.860 120.400 -0.017 0.000 2.078 57 D HA -0.126 4.503 4.640 -0.018 0.000 0.193 57 D C 2.111 178.414 176.300 0.005 0.000 0.990 57 D CA 1.347 55.342 54.000 -0.008 0.000 0.827 57 D CB -0.128 40.663 40.800 -0.014 0.000 0.975 57 D HN 0.211 nan 8.370 nan 0.000 0.451 58 R N -0.114 120.386 120.500 0.000 0.000 2.103 58 R HA -0.123 4.206 4.340 -0.018 0.000 0.242 58 R C 2.439 178.758 176.300 0.032 0.000 1.142 58 R CA 1.558 57.663 56.100 0.009 0.000 0.960 58 R CB -0.184 30.109 30.300 -0.012 0.000 0.858 58 R HN 0.286 nan 8.270 nan 0.000 0.439 59 K N -0.108 120.306 120.400 0.023 0.000 2.217 59 K HA 0.006 4.315 4.320 -0.018 0.000 0.202 59 K C 2.086 178.731 176.600 0.074 0.000 1.051 59 K CA 0.993 57.310 56.287 0.049 0.000 0.952 59 K CB 0.041 32.554 32.500 0.022 0.000 0.736 59 K HN 0.142 nan 8.250 nan 0.000 0.453 60 A N 1.077 123.923 122.820 0.043 0.000 1.872 60 A HA -0.080 4.229 4.320 -0.018 0.000 0.214 60 A C 2.342 179.948 177.584 0.038 0.000 1.187 60 A CA 1.034 53.091 52.037 0.033 0.000 0.614 60 A CB -0.599 18.410 19.000 0.016 0.000 0.826 60 A HN 0.035 nan 8.150 nan 0.000 0.442 61 V N -0.174 119.766 119.914 0.043 0.000 2.392 61 V HA -0.302 3.807 4.120 -0.018 0.000 0.249 61 V C 2.480 178.607 176.094 0.054 0.000 1.059 61 V CA 2.589 64.913 62.300 0.040 0.000 1.051 61 V CB -1.023 30.824 31.823 0.040 0.000 0.658 61 V HN 0.835 nan 8.190 nan 0.000 0.455 62 H N 0.555 119.621 119.070 -0.006 0.000 2.357 62 H HA -0.092 4.453 4.556 -0.018 0.000 0.301 62 H C 2.339 177.664 175.328 -0.005 0.000 1.082 62 H CA 2.437 58.481 56.048 -0.005 0.000 1.342 62 H CB -0.119 29.639 29.762 -0.006 0.000 1.389 62 H HN 0.451 nan 8.280 nan 0.000 0.511 63 Q N 0.875 120.668 119.800 -0.012 0.000 2.119 63 Q HA 0.017 4.346 4.340 -0.018 0.000 0.201 63 Q C 2.504 178.455 176.000 -0.080 0.000 0.972 63 Q CA 1.465 57.231 55.803 -0.060 0.000 0.847 63 Q CB -0.800 27.943 28.738 0.009 0.000 0.903 63 Q HN 0.703 nan 8.270 nan 0.000 0.433 64 I N 1.095 121.635 120.570 -0.050 0.000 2.179 64 I HA -0.252 3.907 4.170 -0.018 0.000 0.242 64 I C 2.607 178.684 176.117 -0.066 0.000 1.088 64 I CA 1.813 63.088 61.300 -0.042 0.000 1.357 64 I CB -0.207 37.781 38.000 -0.021 0.000 1.051 64 I HN 0.573 nan 8.210 nan 0.000 0.409 65 D N 0.412 120.754 120.400 -0.096 0.000 2.117 65 D HA -0.222 4.407 4.640 -0.018 0.000 0.197 65 D C 2.015 178.233 176.300 -0.136 0.000 0.987 65 D CA 1.395 55.330 54.000 -0.109 0.000 0.829 65 D CB 0.079 40.806 40.800 -0.123 0.000 0.961 65 D HN 0.297 nan 8.370 nan 0.000 0.460 66 Q N 0.330 120.003 119.800 -0.211 0.000 2.079 66 Q HA -0.047 4.282 4.340 -0.018 0.000 0.200 66 Q C 2.658 178.601 176.000 -0.095 0.000 0.974 66 Q CA 0.459 56.158 55.803 -0.173 0.000 0.840 66 Q CB -0.432 28.178 28.738 -0.214 0.000 0.898 66 Q HN 0.452 nan 8.270 nan 0.000 0.430 67 L N 0.554 121.730 121.223 -0.078 0.000 2.083 67 L HA -0.209 4.120 4.340 -0.018 0.000 0.209 67 L C 2.492 179.342 176.870 -0.032 0.000 1.083 67 L CA 1.114 55.926 54.840 -0.046 0.000 0.752 67 L CB -0.326 41.712 42.059 -0.035 0.000 0.899 67 L HN 0.279 nan 8.230 nan 0.000 0.433 68 Q N -0.383 119.395 119.800 -0.036 0.000 2.119 68 Q HA -0.162 4.167 4.340 -0.018 0.000 0.201 68 Q C 2.347 178.340 176.000 -0.011 0.000 0.972 68 Q CA 1.167 56.958 55.803 -0.021 0.000 0.847 68 Q CB -0.023 28.701 28.738 -0.023 0.000 0.903 68 Q HN 0.469 nan 8.270 nan 0.000 0.433 69 R N 0.646 121.133 120.500 -0.022 0.000 2.075 69 R HA -0.141 4.188 4.340 -0.018 0.000 0.232 69 R C 2.218 178.528 176.300 0.018 0.000 1.126 69 R CA 1.309 57.407 56.100 -0.003 0.000 0.963 69 R CB -0.154 30.134 30.300 -0.019 0.000 0.858 69 R HN 0.333 nan 8.270 nan 0.000 0.435 70 E N 1.129 121.323 120.200 -0.010 0.000 2.077 70 E HA -0.279 4.060 4.350 -0.018 0.000 0.193 70 E C 2.069 178.688 176.600 0.032 0.000 0.989 70 E CA 1.274 57.666 56.400 -0.014 0.000 0.800 70 E CB 0.096 29.771 29.700 -0.041 0.000 0.746 70 E HN 0.323 nan 8.360 nan 0.000 0.452 71 Q N 0.243 120.056 119.800 0.021 0.000 2.050 71 Q HA -0.171 4.158 4.340 -0.018 0.000 0.202 71 Q C 2.299 178.327 176.000 0.046 0.000 0.980 71 Q CA 1.438 57.258 55.803 0.029 0.000 0.840 71 Q CB 0.043 28.788 28.738 0.012 0.000 0.898 71 Q HN 0.222 nan 8.270 nan 0.000 0.424 72 R N -0.471 120.055 120.500 0.043 0.000 2.127 72 R HA -0.179 4.150 4.340 -0.018 0.000 0.238 72 R C 2.471 178.805 176.300 0.055 0.000 1.134 72 R CA 1.353 57.475 56.100 0.036 0.000 0.975 72 R CB -0.535 29.780 30.300 0.025 0.000 0.865 72 R HN 0.454 nan 8.270 nan 0.000 0.447 73 H N 1.390 120.454 119.070 -0.010 0.000 2.357 73 H HA -0.041 4.503 4.556 -0.018 0.000 0.301 73 H C 1.969 177.293 175.328 -0.007 0.000 1.082 73 H CA 1.442 57.485 56.048 -0.008 0.000 1.342 73 H CB -0.034 29.723 29.762 -0.009 0.000 1.389 73 H HN 0.135 nan 8.280 nan 0.000 0.511 74 L N 0.478 121.839 121.223 0.231 0.000 2.083 74 L HA -0.173 4.156 4.340 -0.018 0.000 0.209 74 L C 2.856 179.752 176.870 0.043 0.000 1.083 74 L CA 1.069 55.998 54.840 0.149 0.000 0.752 74 L CB -0.291 41.826 42.059 0.097 0.000 0.899 74 L HN 0.128 nan 8.230 nan 0.000 0.433 75 K N 0.335 120.749 120.400 0.023 0.000 2.002 75 K HA -0.141 4.168 4.320 -0.018 0.000 0.209 75 K C 2.191 178.774 176.600 -0.029 0.000 1.048 75 K CA 1.392 57.678 56.287 -0.002 0.000 0.930 75 K CB -0.349 32.150 32.500 -0.001 0.000 0.714 75 K HN 0.305 nan 8.250 nan 0.000 0.438 76 R N 0.931 121.396 120.500 -0.059 0.000 2.096 76 R HA -0.151 4.178 4.340 -0.018 0.000 0.235 76 R C 2.521 178.757 176.300 -0.108 0.000 1.127 76 R CA 1.397 57.444 56.100 -0.089 0.000 0.968 76 R CB -0.161 30.066 30.300 -0.122 0.000 0.861 76 R HN 0.361 nan 8.270 nan 0.000 0.440 77 Q N 0.628 120.343 119.800 -0.141 0.000 2.046 77 Q HA -0.161 4.168 4.340 -0.018 0.000 0.200 77 Q C 1.959 177.932 176.000 -0.045 0.000 0.975 77 Q CA 1.158 56.894 55.803 -0.112 0.000 0.836 77 Q CB -0.051 28.635 28.738 -0.087 0.000 0.896 77 Q HN 0.169 nan 8.270 nan 0.000 0.428 78 L N 1.449 122.657 121.223 -0.024 0.000 2.263 78 L HA -0.204 4.125 4.340 -0.018 0.000 0.216 78 L C 1.875 178.735 176.870 -0.016 0.000 1.111 78 L CA 1.609 56.443 54.840 -0.010 0.000 0.773 78 L CB -0.336 41.722 42.059 -0.002 0.000 0.906 78 L HN 0.258 nan 8.230 nan 0.000 0.439 79 E N 0.333 120.518 120.200 -0.026 0.000 2.028 79 E HA -0.082 4.257 4.350 -0.018 0.000 0.191 79 E C 1.420 178.008 176.600 -0.021 0.000 0.988 79 E CA 1.331 57.717 56.400 -0.023 0.000 0.799 79 E CB -0.769 28.913 29.700 -0.030 0.000 0.755 79 E HN 0.565 nan 8.360 nan 0.000 0.447 80 K N 0.000 120.384 120.400 -0.027 0.000 2.780 80 K HA 0.000 4.309 4.320 -0.018 0.000 0.191 80 K CA 0.000 56.274 56.287 -0.021 0.000 0.838 80 K CB 0.000 32.484 32.500 -0.027 0.000 1.064 80 K HN 0.000 nan 8.250 nan 0.000 0.543