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 3hnj_1_C DATA FIRST_RESID 1 DATA SEQUENCE ADLEDNMETL NDNLKVIEKA DNAAQVKDAL TKMAAAAADA WSATPPKLED DATA SEQUENCE KSPDSPEMHD FRHGFWLLIG AIHDALHLAN EGKVKEAQKA AELLKAICNA 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 0.000 177.580 177.584 -0.006 0.000 1.274 1 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 1 A CB 0.000 18.995 19.000 -0.007 0.000 0.831 2 D N 0.381 120.782 120.400 0.001 0.000 2.360 2 D HA 0.237 4.876 4.640 -0.002 0.000 0.242 2 D C 1.607 177.918 176.300 0.019 0.000 1.184 2 D CA -0.217 53.788 54.000 0.008 0.000 0.930 2 D CB 0.859 41.664 40.800 0.009 0.000 1.161 2 D HN 0.528 nan 8.370 nan 0.000 0.447 3 L N 0.829 122.073 121.223 0.034 0.000 2.043 3 L HA -0.284 4.054 4.340 -0.002 0.000 0.212 3 L C 1.829 178.743 176.870 0.074 0.000 1.075 3 L CA 1.750 56.632 54.840 0.070 0.000 0.752 3 L CB 0.010 42.132 42.059 0.106 0.000 0.891 3 L HN 0.325 nan 8.230 nan 0.000 0.432 4 E N -0.321 119.911 120.200 0.053 0.000 2.106 4 E HA -0.212 4.136 4.350 -0.002 0.000 0.192 4 E C 1.838 178.462 176.600 0.040 0.000 0.984 4 E CA 1.302 57.730 56.400 0.046 0.000 0.806 4 E CB -0.217 29.501 29.700 0.029 0.000 0.750 4 E HN 0.465 nan 8.360 nan 0.000 0.458 5 D N 0.227 120.645 120.400 0.030 0.000 2.117 5 D HA -0.089 4.550 4.640 -0.002 0.000 0.197 5 D C 1.535 177.852 176.300 0.028 0.000 0.987 5 D CA 0.755 54.769 54.000 0.023 0.000 0.829 5 D CB -0.213 40.596 40.800 0.013 0.000 0.961 5 D HN 0.084 nan 8.370 nan 0.000 0.460 6 N N 0.043 118.762 118.700 0.031 0.000 2.188 6 N HA -0.074 4.664 4.740 -0.002 0.000 0.184 6 N C 1.797 177.346 175.510 0.064 0.000 1.018 6 N CA 0.599 53.668 53.050 0.032 0.000 0.858 6 N CB -0.130 38.362 38.487 0.009 0.000 0.989 6 N HN 0.188 nan 8.380 nan 0.000 0.426 7 M N 0.877 120.531 119.600 0.090 0.000 2.175 7 M HA -0.042 4.436 4.480 -0.002 0.000 0.264 7 M C 1.710 178.059 176.300 0.083 0.000 1.063 7 M CA 1.086 56.455 55.300 0.116 0.000 1.119 7 M CB -0.802 31.878 32.600 0.134 0.000 1.377 7 M HN 0.064 nan 8.290 nan 0.000 0.415 8 E N -0.159 120.075 120.200 0.057 0.000 2.106 8 E HA -0.091 4.258 4.350 -0.002 0.000 0.192 8 E C 2.011 178.634 176.600 0.039 0.000 0.984 8 E CA 1.251 57.677 56.400 0.042 0.000 0.806 8 E CB -0.248 29.469 29.700 0.030 0.000 0.750 8 E HN 0.430 nan 8.360 nan 0.000 0.458 9 T N 1.652 116.228 114.554 0.037 0.000 2.746 9 T HA -0.136 4.212 4.350 -0.002 0.000 0.267 9 T C 1.814 176.537 174.700 0.038 0.000 1.039 9 T CA 0.649 62.767 62.100 0.030 0.000 1.142 9 T CB -0.119 68.762 68.868 0.022 0.000 0.866 9 T HN -0.003 nan 8.240 nan 0.000 0.444 10 L N 1.844 123.099 121.223 0.053 0.000 1.994 10 L HA -0.042 4.297 4.340 -0.002 0.000 0.208 10 L C 2.334 179.240 176.870 0.060 0.000 1.071 10 L CA 1.620 56.498 54.840 0.063 0.000 0.745 10 L CB -1.329 40.786 42.059 0.093 0.000 0.892 10 L HN 0.246 nan 8.230 nan 0.000 0.431 11 N N -0.351 118.388 118.700 0.066 0.000 2.043 11 N HA -0.205 4.533 4.740 -0.002 0.000 0.193 11 N C 1.518 177.052 175.510 0.042 0.000 1.037 11 N CA 1.725 54.810 53.050 0.059 0.000 0.851 11 N CB -0.111 38.411 38.487 0.058 0.000 1.027 11 N HN 0.266 nan 8.380 nan 0.000 0.422 12 D N -0.409 120.012 120.400 0.035 0.000 2.117 12 D HA -0.095 4.544 4.640 -0.002 0.000 0.197 12 D C 1.471 177.785 176.300 0.024 0.000 0.987 12 D CA 1.040 55.055 54.000 0.026 0.000 0.829 12 D CB -0.588 40.225 40.800 0.022 0.000 0.961 12 D HN 0.440 nan 8.370 nan 0.000 0.460 13 N N -0.219 118.497 118.700 0.025 0.000 2.270 13 N HA -0.068 4.671 4.740 -0.002 0.000 0.181 13 N C 1.581 177.105 175.510 0.023 0.000 1.016 13 N CA 0.107 53.170 53.050 0.022 0.000 0.870 13 N CB 0.003 38.503 38.487 0.021 0.000 0.979 13 N HN -0.005 nan 8.380 nan 0.000 0.431 14 L N 1.531 122.771 121.223 0.028 0.000 2.083 14 L HA -0.077 4.262 4.340 -0.002 0.000 0.209 14 L C 1.603 178.488 176.870 0.023 0.000 1.083 14 L CA 1.695 56.552 54.840 0.027 0.000 0.752 14 L CB -0.221 41.858 42.059 0.034 0.000 0.899 14 L HN 0.038 nan 8.230 nan 0.000 0.433 15 K N -1.529 118.885 120.400 0.024 0.000 2.097 15 K HA -0.090 4.228 4.320 -0.002 0.000 0.205 15 K C 1.982 178.591 176.600 0.016 0.000 1.050 15 K CA 1.269 57.568 56.287 0.020 0.000 0.938 15 K CB -0.278 32.234 32.500 0.020 0.000 0.718 15 K HN 0.190 nan 8.250 nan 0.000 0.442 16 V N 1.917 121.840 119.914 0.016 0.000 2.407 16 V HA -0.250 3.869 4.120 -0.002 0.000 0.248 16 V C 2.123 178.224 176.094 0.012 0.000 1.055 16 V CA 1.630 63.938 62.300 0.013 0.000 1.049 16 V CB -0.346 31.484 31.823 0.012 0.000 0.662 16 V HN 0.273 nan 8.190 nan 0.000 0.455 17 I N -0.353 120.225 120.570 0.014 0.000 2.252 17 I HA -0.243 3.926 4.170 -0.002 0.000 0.245 17 I C 2.477 178.601 176.117 0.012 0.000 1.102 17 I CA 1.582 62.889 61.300 0.012 0.000 1.385 17 I CB -0.421 37.588 38.000 0.014 0.000 1.064 17 I HN 0.360 nan 8.210 nan 0.000 0.414 18 E N 0.947 121.154 120.200 0.013 0.000 2.118 18 E HA -0.239 4.109 4.350 -0.002 0.000 0.195 18 E C 1.761 178.367 176.600 0.010 0.000 0.992 18 E CA 1.249 57.656 56.400 0.012 0.000 0.804 18 E CB 0.001 29.709 29.700 0.013 0.000 0.741 18 E HN 0.458 nan 8.360 nan 0.000 0.458 19 K N 0.044 120.450 120.400 0.010 0.000 2.374 19 K HA 0.231 4.550 4.320 -0.002 0.000 0.196 19 K C 0.218 176.823 176.600 0.008 0.000 1.023 19 K CA -0.171 56.122 56.287 0.009 0.000 1.103 19 K CB 0.906 33.412 32.500 0.009 0.000 0.848 19 K HN -0.014 nan 8.250 nan 0.000 0.528 20 A N 1.583 124.408 122.820 0.008 0.000 2.445 20 A HA 0.021 4.339 4.320 -0.002 0.000 0.242 20 A C 0.076 177.664 177.584 0.007 0.000 1.075 20 A CA -0.122 51.919 52.037 0.008 0.000 0.777 20 A CB 0.286 19.291 19.000 0.008 0.000 1.013 20 A HN 0.062 nan 8.150 nan 0.000 0.493 21 D N 0.079 120.483 120.400 0.006 0.000 2.468 21 D HA 0.051 4.689 4.640 -0.002 0.000 0.243 21 D C 0.419 176.723 176.300 0.006 0.000 0.994 21 D CA 1.478 55.481 54.000 0.006 0.000 0.932 21 D CB -0.214 40.589 40.800 0.005 0.000 1.078 21 D HN 0.792 nan 8.370 nan 0.000 0.473 22 N N -0.530 118.174 118.700 0.006 0.000 2.525 22 N HA 0.512 5.251 4.740 -0.002 0.000 0.288 22 N C 0.541 176.055 175.510 0.006 0.000 1.242 22 N CA -0.378 52.676 53.050 0.006 0.000 0.905 22 N CB 1.016 39.506 38.487 0.005 0.000 1.258 22 N HN -0.074 nan 8.380 nan 0.000 0.551 23 A N -0.149 122.675 122.820 0.007 0.000 1.902 23 A HA 0.010 4.328 4.320 -0.002 0.000 0.217 23 A C 2.135 179.723 177.584 0.007 0.000 1.181 23 A CA 1.974 54.016 52.037 0.008 0.000 0.623 23 A CB -1.639 17.366 19.000 0.009 0.000 0.818 23 A HN 0.837 nan 8.150 nan 0.000 0.443 24 A N -0.591 122.233 122.820 0.006 0.000 1.892 24 A HA -0.274 4.045 4.320 -0.002 0.000 0.218 24 A C 2.139 179.726 177.584 0.005 0.000 1.188 24 A CA 1.851 53.891 52.037 0.005 0.000 0.631 24 A CB -0.658 18.344 19.000 0.005 0.000 0.822 24 A HN 0.670 nan 8.150 nan 0.000 0.447 25 Q N -0.620 119.183 119.800 0.005 0.000 2.050 25 Q HA -0.132 4.206 4.340 -0.002 0.000 0.202 25 Q C 2.214 178.218 176.000 0.006 0.000 0.980 25 Q CA 1.815 57.621 55.803 0.006 0.000 0.840 25 Q CB -0.399 28.343 28.738 0.006 0.000 0.898 25 Q HN 0.527 nan 8.270 nan 0.000 0.424 26 V N 1.298 121.215 119.914 0.007 0.000 2.295 26 V HA -0.271 3.848 4.120 -0.002 0.000 0.246 26 V C 2.093 178.191 176.094 0.006 0.000 1.049 26 V CA 1.812 64.117 62.300 0.007 0.000 1.024 26 V CB -0.519 31.309 31.823 0.008 0.000 0.648 26 V HN 0.294 nan 8.190 nan 0.000 0.447 27 K N -0.005 120.398 120.400 0.004 0.000 2.032 27 K HA -0.272 4.047 4.320 -0.002 0.000 0.209 27 K C 2.006 178.606 176.600 -0.000 0.000 1.048 27 K CA 2.140 58.428 56.287 0.001 0.000 0.927 27 K CB -0.348 32.153 32.500 0.002 0.000 0.712 27 K HN 0.532 nan 8.250 nan 0.000 0.441 28 D N 0.199 120.600 120.400 0.002 0.000 2.117 28 D HA -0.108 4.530 4.640 -0.002 0.000 0.198 28 D C 1.752 178.053 176.300 0.002 0.000 0.982 28 D CA 1.326 55.327 54.000 0.001 0.000 0.828 28 D CB 0.047 40.848 40.800 0.002 0.000 0.967 28 D HN 0.198 nan 8.370 nan 0.000 0.464 29 A N 0.075 122.899 122.820 0.005 0.000 1.902 29 A HA -0.083 4.236 4.320 -0.002 0.000 0.217 29 A C 2.392 179.982 177.584 0.009 0.000 1.181 29 A CA 1.026 53.068 52.037 0.008 0.000 0.623 29 A CB -0.852 18.154 19.000 0.010 0.000 0.818 29 A HN 0.366 nan 8.150 nan 0.000 0.443 30 L N -0.836 120.391 121.223 0.007 0.000 2.046 30 L HA -0.159 4.179 4.340 -0.002 0.000 0.208 30 L C 2.810 179.683 176.870 0.004 0.000 1.077 30 L CA 1.765 56.609 54.840 0.008 0.000 0.747 30 L CB -0.808 41.254 42.059 0.004 0.000 0.896 30 L HN 0.345 nan 8.230 nan 0.000 0.432 31 T N -0.510 114.043 114.554 -0.002 0.000 2.720 31 T HA -0.219 4.129 4.350 -0.002 0.000 0.268 31 T C 1.914 176.610 174.700 -0.006 0.000 1.037 31 T CA 1.366 63.462 62.100 -0.008 0.000 1.144 31 T CB -0.081 68.781 68.868 -0.010 0.000 0.864 31 T HN 0.264 nan 8.240 nan 0.000 0.444 32 K N 0.427 120.826 120.400 -0.001 0.000 2.097 32 K HA 0.101 4.420 4.320 -0.002 0.000 0.205 32 K C 2.375 178.977 176.600 0.004 0.000 1.050 32 K CA 1.061 57.348 56.287 0.000 0.000 0.938 32 K CB -0.170 32.332 32.500 0.003 0.000 0.718 32 K HN 0.327 nan 8.250 nan 0.000 0.442 33 M N 0.138 119.744 119.600 0.012 0.000 2.117 33 M HA -0.146 4.333 4.480 -0.002 0.000 0.262 33 M C 2.399 178.710 176.300 0.018 0.000 1.065 33 M CA 1.526 56.839 55.300 0.021 0.000 1.114 33 M CB -0.299 32.318 32.600 0.029 0.000 1.361 33 M HN 0.212 nan 8.290 nan 0.000 0.408 34 A N 0.451 123.277 122.820 0.010 0.000 1.902 34 A HA -0.097 4.222 4.320 -0.002 0.000 0.217 34 A C 2.353 179.927 177.584 -0.017 0.000 1.181 34 A CA 1.998 54.037 52.037 0.003 0.000 0.623 34 A CB -0.960 18.037 19.000 -0.005 0.000 0.818 34 A HN 0.506 nan 8.150 nan 0.000 0.443 35 A N -0.270 122.537 122.820 -0.022 0.000 1.933 35 A HA 0.164 4.483 4.320 -0.002 0.000 0.218 35 A C 2.484 180.045 177.584 -0.040 0.000 1.175 35 A CA 2.094 54.111 52.037 -0.034 0.000 0.628 35 A CB -0.930 18.054 19.000 -0.028 0.000 0.814 35 A HN 1.041 nan 8.150 nan 0.000 0.444 36 A N -0.222 122.583 122.820 -0.025 0.000 1.898 36 A HA 0.232 4.550 4.320 -0.002 0.000 0.216 36 A C 2.502 180.048 177.584 -0.062 0.000 1.181 36 A CA 1.881 53.902 52.037 -0.028 0.000 0.620 36 A CB -0.985 18.017 19.000 0.003 0.000 0.819 36 A HN 0.997 nan 8.150 nan 0.000 0.442 37 A N 0.066 122.863 122.820 -0.039 0.000 1.877 37 A HA 0.124 4.443 4.320 -0.002 0.000 0.216 37 A C 2.528 180.001 177.584 -0.184 0.000 1.186 37 A CA 2.253 54.249 52.037 -0.068 0.000 0.620 37 A CB -1.115 17.922 19.000 0.061 0.000 0.822 37 A HN 1.070 nan 8.150 nan 0.000 0.443 38 A N -0.384 122.372 122.820 -0.106 0.000 1.902 38 A HA -0.204 4.114 4.320 -0.002 0.000 0.217 38 A C 1.840 179.349 177.584 -0.126 0.000 1.181 38 A CA 2.186 54.150 52.037 -0.122 0.000 0.623 38 A CB -0.708 18.221 19.000 -0.119 0.000 0.818 38 A HN 0.524 nan 8.150 nan 0.000 0.443 39 D N -0.617 119.712 120.400 -0.119 0.000 2.269 39 D HA 0.095 4.734 4.640 -0.002 0.000 0.208 39 D C 1.774 177.993 176.300 -0.135 0.000 0.963 39 D CA 1.056 54.997 54.000 -0.098 0.000 0.864 39 D CB -0.095 40.663 40.800 -0.069 0.000 0.936 39 D HN 0.355 nan 8.370 nan 0.000 0.505 40 A N 0.001 122.659 122.820 -0.270 0.000 2.169 40 A HA -0.051 4.267 4.320 -0.002 0.000 0.212 40 A C 1.932 179.168 177.584 -0.580 0.000 1.153 40 A CA 0.131 51.916 52.037 -0.420 0.000 0.756 40 A CB -1.105 17.537 19.000 -0.597 0.000 0.813 40 A HN 0.551 nan 8.150 nan 0.000 0.471 41 W N 2.022 122.916 121.300 -0.676 0.000 2.304 41 W HA -0.268 4.390 4.660 -0.003 0.000 0.315 41 W C 1.527 177.913 176.519 -0.222 0.000 1.233 41 W CA 2.423 59.441 57.345 -0.544 0.000 1.261 41 W CB -0.385 28.843 29.460 -0.386 0.000 1.150 41 W HN 0.501 nan 8.180 nan 0.000 0.494 42 S N -0.284 115.419 115.700 0.004 0.000 2.614 42 S HA 0.475 4.944 4.470 -0.002 0.000 0.230 42 S C 0.441 175.036 174.600 -0.009 0.000 0.952 42 S CA 0.028 58.226 58.200 -0.002 0.000 0.949 42 S CB -0.359 62.900 63.200 0.099 0.000 0.786 42 S HN 0.306 nan 8.310 nan 0.000 0.478 43 A N 1.586 124.417 122.820 0.018 0.000 2.425 43 A HA 0.539 4.858 4.320 -0.002 0.000 0.249 43 A C 0.345 177.938 177.584 0.015 0.000 1.084 43 A CA -0.193 51.873 52.037 0.048 0.000 0.781 43 A CB 0.069 19.130 19.000 0.101 0.000 1.019 43 A HN 0.347 nan 8.150 nan 0.000 0.490 44 T N 5.365 119.876 114.554 -0.072 0.000 2.743 44 T HA 0.496 4.845 4.350 -0.002 0.000 0.292 44 T C -2.360 172.210 174.700 -0.215 0.000 0.972 44 T CA -0.715 61.269 62.100 -0.193 0.000 0.967 44 T CB 0.801 69.587 68.868 -0.138 0.000 0.926 44 T HN 0.602 nan 8.240 nan 0.000 0.459 45 P HA 0.222 nan 4.420 nan 0.000 0.271 45 P C -2.189 175.005 177.300 -0.177 0.000 1.218 45 P CA -1.574 61.356 63.100 -0.283 0.000 0.780 45 P CB 0.661 32.058 31.700 -0.506 0.000 0.901 46 P HA -0.194 nan 4.420 nan 0.000 0.216 46 P C 1.303 178.571 177.300 -0.052 0.000 1.157 46 P CA 1.911 64.979 63.100 -0.053 0.000 0.880 46 P CB -0.043 31.642 31.700 -0.024 0.000 0.791 47 K N -1.206 119.170 120.400 -0.041 0.000 2.360 47 K HA 0.002 4.321 4.320 -0.002 0.000 0.201 47 K C 1.331 177.914 176.600 -0.029 0.000 1.046 47 K CA 0.851 57.131 56.287 -0.012 0.000 0.945 47 K CB -0.448 32.076 32.500 0.040 0.000 0.750 47 K HN 0.185 nan 8.250 nan 0.000 0.464 48 L N -0.485 120.679 121.223 -0.099 0.000 3.014 48 L HA 0.199 4.537 4.340 -0.002 0.000 0.263 48 L C 0.855 177.657 176.870 -0.113 0.000 1.207 48 L CA -0.126 54.643 54.840 -0.117 0.000 1.017 48 L CB 0.344 42.266 42.059 -0.230 0.000 1.360 48 L HN 0.072 nan 8.230 nan 0.000 0.560 49 E N 1.142 121.290 120.200 -0.088 0.000 2.153 49 E HA -0.229 4.120 4.350 -0.002 0.000 0.194 49 E C 1.324 177.895 176.600 -0.048 0.000 0.988 49 E CA 1.588 57.946 56.400 -0.070 0.000 0.811 49 E CB 0.127 29.796 29.700 -0.052 0.000 0.746 49 E HN 0.580 nan 8.360 nan 0.000 0.466 50 D N 0.356 120.734 120.400 -0.037 0.000 2.323 50 D HA -0.064 4.575 4.640 -0.002 0.000 0.209 50 D C 0.503 176.791 176.300 -0.021 0.000 0.973 50 D CA 0.499 54.485 54.000 -0.024 0.000 0.874 50 D CB 0.071 40.862 40.800 -0.015 0.000 0.930 50 D HN -0.140 nan 8.370 nan 0.000 0.521 51 K N 0.955 121.337 120.400 -0.029 0.000 2.154 51 K HA 0.175 4.494 4.320 -0.002 0.000 0.264 51 K C 0.242 176.831 176.600 -0.018 0.000 1.008 51 K CA -0.405 55.871 56.287 -0.019 0.000 0.937 51 K CB 1.292 33.779 32.500 -0.021 0.000 1.002 51 K HN 0.066 nan 8.250 nan 0.000 0.469 52 S N 2.044 117.744 115.700 -0.001 0.000 2.552 52 S HA 0.041 4.510 4.470 -0.002 0.000 0.289 52 S C -1.589 173.020 174.600 0.014 0.000 1.304 52 S CA -0.942 57.264 58.200 0.010 0.000 1.063 52 S CB 0.354 63.567 63.200 0.022 0.000 0.848 52 S HN 0.239 nan 8.310 nan 0.000 0.499 53 P HA -0.004 nan 4.420 nan 0.000 0.221 53 P C -0.082 177.255 177.300 0.062 0.000 1.145 53 P CA 1.034 64.139 63.100 0.009 0.000 0.795 53 P CB 0.088 31.792 31.700 0.008 0.000 0.775 54 D N -1.591 118.879 120.400 0.116 0.000 2.670 54 D HA 0.076 4.715 4.640 -0.002 0.000 0.255 54 D C 0.125 176.526 176.300 0.170 0.000 1.286 54 D CA 0.072 54.226 54.000 0.258 0.000 0.830 54 D CB -0.087 40.863 40.800 0.251 0.000 1.065 54 D HN 0.129 nan 8.370 nan 0.000 0.486 55 S N -0.409 115.369 115.700 0.130 0.000 2.593 55 S HA 0.251 4.720 4.470 -0.002 0.000 0.269 55 S C -1.563 173.096 174.600 0.099 0.000 1.334 55 S CA -0.885 57.359 58.200 0.074 0.000 1.015 55 S CB 1.677 64.907 63.200 0.050 0.000 0.912 55 S HN -0.177 nan 8.310 nan 0.000 0.541 56 P HA -0.132 nan 4.420 nan 0.000 0.216 56 P C 1.416 178.797 177.300 0.135 0.000 1.150 56 P CA 1.206 64.343 63.100 0.061 0.000 0.843 56 P CB 0.038 31.762 31.700 0.040 0.000 0.787 57 E N -1.045 119.233 120.200 0.131 0.000 2.051 57 E HA -0.133 4.215 4.350 -0.002 0.000 0.192 57 E C 1.982 178.614 176.600 0.054 0.000 0.991 57 E CA 1.184 57.688 56.400 0.174 0.000 0.799 57 E CB -0.687 29.110 29.700 0.161 0.000 0.748 57 E HN 0.263 nan 8.360 nan 0.000 0.449 58 M N 0.000 119.619 119.600 0.031 0.000 2.175 58 M HA -0.107 4.371 4.480 -0.002 0.000 0.264 58 M C 2.027 178.336 176.300 0.014 0.000 1.063 58 M CA 1.304 56.588 55.300 -0.027 0.000 1.119 58 M CB -0.878 31.706 32.600 -0.027 0.000 1.377 58 M HN 0.161 nan 8.290 nan 0.000 0.415 59 H N -0.427 118.649 119.070 0.010 0.000 2.357 59 H HA -0.139 4.415 4.556 -0.003 0.000 0.301 59 H C 1.792 177.166 175.328 0.076 0.000 1.082 59 H CA 2.033 58.109 56.048 0.046 0.000 1.342 59 H CB -0.247 29.561 29.762 0.076 0.000 1.389 59 H HN 0.399 nan 8.280 nan 0.000 0.511 60 D N -0.744 119.781 120.400 0.208 0.000 2.117 60 D HA -0.175 4.463 4.640 -0.002 0.000 0.197 60 D C 1.897 178.273 176.300 0.126 0.000 0.987 60 D CA 0.733 54.859 54.000 0.210 0.000 0.829 60 D CB -0.153 40.820 40.800 0.288 0.000 0.961 60 D HN 0.245 nan 8.370 nan 0.000 0.460 61 F N 1.294 121.080 119.950 -0.274 0.000 2.095 61 F HA -0.087 4.439 4.527 -0.002 0.000 0.298 61 F C 2.242 177.785 175.800 -0.428 0.000 1.104 61 F CA 1.492 59.155 58.000 -0.562 0.000 1.232 61 F CB -0.123 38.398 39.000 -0.800 0.000 0.987 61 F HN -0.157 nan 8.300 nan 0.000 0.475 62 R N -0.998 119.283 120.500 -0.364 0.000 2.096 62 R HA -0.205 4.134 4.340 -0.002 0.000 0.235 62 R C 2.452 178.459 176.300 -0.488 0.000 1.127 62 R CA 1.356 57.024 56.100 -0.721 0.000 0.968 62 R CB -1.046 28.672 30.300 -0.969 0.000 0.861 62 R HN 0.482 nan 8.270 nan 0.000 0.440 63 H N 0.233 119.217 119.070 -0.143 0.000 2.353 63 H HA -0.132 4.422 4.556 -0.003 0.000 0.298 63 H C 1.932 177.308 175.328 0.080 0.000 1.103 63 H CA 1.863 58.020 56.048 0.181 0.000 1.293 63 H CB -0.078 29.805 29.762 0.202 0.000 1.372 63 H HN 0.321 nan 8.280 nan 0.000 0.501 64 G N -0.302 108.398 108.800 -0.168 0.000 2.442 64 G HA2 -0.258 3.700 3.960 -0.002 0.000 0.219 64 G HA3 -0.258 3.700 3.960 -0.002 0.000 0.219 64 G C 1.619 176.301 174.900 -0.364 0.000 1.141 64 G CA 0.751 45.659 45.100 -0.320 0.000 0.763 64 G HN 0.406 nan 8.290 nan 0.000 0.554 65 F N -1.110 118.675 119.950 -0.274 0.000 2.206 65 F HA 0.064 4.589 4.527 -0.003 0.000 0.298 65 F C 2.548 178.431 175.800 0.139 0.000 1.090 65 F CA 0.196 58.121 58.000 -0.125 0.000 1.323 65 F CB -0.070 38.814 39.000 -0.193 0.000 1.028 65 F HN 0.057 nan 8.300 nan 0.000 0.492 66 W N 0.914 122.390 121.300 0.293 0.000 2.318 66 W HA -0.189 4.471 4.660 -0.000 0.000 0.313 66 W C 2.197 178.724 176.519 0.012 0.000 1.221 66 W CA 1.381 58.845 57.345 0.197 0.000 1.266 66 W CB -1.080 28.443 29.460 0.105 0.000 1.150 66 W HN 0.063 nan 8.180 nan 0.000 0.496 67 L N -0.677 120.614 121.223 0.113 0.000 2.046 67 L HA -0.244 4.095 4.340 -0.002 0.000 0.208 67 L C 2.448 179.360 176.870 0.069 0.000 1.077 67 L CA 0.870 55.725 54.840 0.024 0.000 0.747 67 L CB -1.334 40.687 42.059 -0.065 0.000 0.896 67 L HN -0.046 nan 8.230 nan 0.000 0.432 68 L N 0.241 121.511 121.223 0.078 0.000 2.017 68 L HA -0.187 4.152 4.340 -0.002 0.000 0.208 68 L C 2.370 179.316 176.870 0.126 0.000 1.073 68 L CA 1.678 56.572 54.840 0.091 0.000 0.745 68 L CB -0.330 41.798 42.059 0.115 0.000 0.894 68 L HN 0.061 nan 8.230 nan 0.000 0.432 69 I N -0.616 120.060 120.570 0.177 0.000 2.163 69 I HA -0.278 3.891 4.170 -0.002 0.000 0.243 69 I C 2.470 178.681 176.117 0.156 0.000 1.085 69 I CA 1.486 62.879 61.300 0.156 0.000 1.347 69 I CB -1.166 36.940 38.000 0.175 0.000 1.044 69 I HN 0.436 nan 8.210 nan 0.000 0.408 70 G N 0.352 109.256 108.800 0.174 0.000 2.440 70 G HA2 -0.246 3.712 3.960 -0.002 0.000 0.218 70 G HA3 -0.246 3.712 3.960 -0.002 0.000 0.218 70 G C 1.849 176.839 174.900 0.150 0.000 1.154 70 G CA 0.868 46.076 45.100 0.180 0.000 0.767 70 G HN 0.509 nan 8.290 nan 0.000 0.552 71 A N 0.692 123.572 122.820 0.099 0.000 1.898 71 A HA 0.076 4.395 4.320 -0.002 0.000 0.216 71 A C 2.404 180.024 177.584 0.060 0.000 1.181 71 A CA 1.252 53.327 52.037 0.062 0.000 0.620 71 A CB -0.331 18.695 19.000 0.043 0.000 0.819 71 A HN 0.380 nan 8.150 nan 0.000 0.442 72 I N -1.216 119.401 120.570 0.077 0.000 2.226 72 I HA -0.292 3.876 4.170 -0.002 0.000 0.245 72 I C 2.514 178.675 176.117 0.074 0.000 1.100 72 I CA 1.656 62.994 61.300 0.063 0.000 1.374 72 I CB -0.655 37.382 38.000 0.061 0.000 1.057 72 I HN 0.596 nan 8.210 nan 0.000 0.413 73 H N 0.884 119.947 119.070 -0.011 0.000 2.289 73 H HA -0.302 4.253 4.556 -0.002 0.000 0.294 73 H C 1.885 177.187 175.328 -0.045 0.000 1.095 73 H CA 2.447 58.465 56.048 -0.050 0.000 1.256 73 H CB 0.018 29.777 29.762 -0.005 0.000 1.359 73 H HN 0.299 nan 8.280 nan 0.000 0.487 74 D N -0.177 120.128 120.400 -0.158 0.000 2.117 74 D HA -0.072 4.566 4.640 -0.002 0.000 0.198 74 D C 2.366 178.644 176.300 -0.036 0.000 0.982 74 D CA 1.441 55.359 54.000 -0.137 0.000 0.828 74 D CB -0.358 40.394 40.800 -0.079 0.000 0.967 74 D HN 0.503 nan 8.370 nan 0.000 0.464 75 A N 0.075 122.885 122.820 -0.017 0.000 1.948 75 A HA -0.163 4.156 4.320 -0.002 0.000 0.220 75 A C 2.100 179.682 177.584 -0.004 0.000 1.177 75 A CA 1.310 53.346 52.037 -0.001 0.000 0.636 75 A CB -0.844 18.161 19.000 0.007 0.000 0.815 75 A HN 0.384 nan 8.150 nan 0.000 0.449 76 L N -0.985 120.218 121.223 -0.033 0.000 2.093 76 L HA -0.128 4.211 4.340 -0.002 0.000 0.208 76 L C 2.299 179.142 176.870 -0.045 0.000 1.085 76 L CA 2.000 56.808 54.840 -0.053 0.000 0.755 76 L CB -0.814 41.197 42.059 -0.080 0.000 0.904 76 L HN 0.495 nan 8.230 nan 0.000 0.435 77 H N -0.420 118.635 119.070 -0.025 0.000 2.321 77 H HA -0.112 4.443 4.556 -0.001 0.000 0.300 77 H C 2.343 177.655 175.328 -0.027 0.000 1.087 77 H CA 2.033 58.061 56.048 -0.033 0.000 1.319 77 H CB -0.325 29.386 29.762 -0.084 0.000 1.379 77 H HN 0.328 nan 8.280 nan 0.000 0.501 78 L N 0.013 121.297 121.223 0.101 0.000 2.013 78 L HA -0.208 4.130 4.340 -0.002 0.000 0.212 78 L C 2.865 179.756 176.870 0.035 0.000 1.073 78 L CA 1.233 56.101 54.840 0.047 0.000 0.753 78 L CB -0.556 41.518 42.059 0.025 0.000 0.890 78 L HN 0.224 nan 8.230 nan 0.000 0.432 79 A N -0.095 122.742 122.820 0.029 0.000 1.930 79 A HA -0.205 4.114 4.320 -0.002 0.000 0.217 79 A C 1.990 179.589 177.584 0.025 0.000 1.175 79 A CA 1.872 53.921 52.037 0.020 0.000 0.627 79 A CB -0.782 18.225 19.000 0.012 0.000 0.815 79 A HN 0.535 nan 8.150 nan 0.000 0.443 80 N N -0.550 118.173 118.700 0.037 0.000 2.289 80 N HA -0.138 4.601 4.740 -0.002 0.000 0.184 80 N C 1.197 176.733 175.510 0.044 0.000 1.016 80 N CA 1.109 54.187 53.050 0.045 0.000 0.872 80 N CB -0.100 38.432 38.487 0.076 0.000 0.973 80 N HN 0.604 nan 8.380 nan 0.000 0.433 81 E N -0.377 119.849 120.200 0.044 0.000 2.489 81 E HA 0.065 4.413 4.350 -0.002 0.000 0.193 81 E C 0.952 177.563 176.600 0.018 0.000 1.057 81 E CA 0.031 56.448 56.400 0.028 0.000 0.866 81 E CB 0.290 30.004 29.700 0.023 0.000 0.916 81 E HN 0.411 nan 8.360 nan 0.000 0.500 82 G N 1.973 110.784 108.800 0.018 0.000 2.162 82 G HA2 -0.351 3.607 3.960 -0.002 0.000 0.260 82 G HA3 -0.351 3.607 3.960 -0.002 0.000 0.260 82 G C 0.288 175.194 174.900 0.011 0.000 0.976 82 G CA 0.186 45.294 45.100 0.013 0.000 0.655 82 G HN 0.215 nan 8.290 nan 0.000 0.533 83 K N 1.080 121.487 120.400 0.012 0.000 2.480 83 K HA 0.459 4.778 4.320 -0.002 0.000 0.241 83 K C 1.793 178.398 176.600 0.010 0.000 1.261 83 K CA -0.171 56.122 56.287 0.009 0.000 1.193 83 K CB 0.643 33.148 32.500 0.008 0.000 1.598 83 K HN 0.176 nan 8.250 nan 0.000 0.278 84 V N 1.249 121.168 119.914 0.009 0.000 2.255 84 V HA -0.320 3.799 4.120 -0.002 0.000 0.247 84 V C 2.145 178.243 176.094 0.008 0.000 1.051 84 V CA 1.627 63.932 62.300 0.008 0.000 1.018 84 V CB -0.233 31.595 31.823 0.007 0.000 0.641 84 V HN 0.563 nan 8.190 nan 0.000 0.445 85 K N 0.451 120.855 120.400 0.006 0.000 2.026 85 K HA -0.170 4.149 4.320 -0.002 0.000 0.208 85 K C 2.064 178.667 176.600 0.006 0.000 1.048 85 K CA 1.563 57.853 56.287 0.006 0.000 0.929 85 K CB -0.600 31.903 32.500 0.005 0.000 0.713 85 K HN 0.683 nan 8.250 nan 0.000 0.439 86 E N 0.944 121.147 120.200 0.006 0.000 2.150 86 E HA -0.091 4.258 4.350 -0.002 0.000 0.193 86 E C 1.973 178.577 176.600 0.007 0.000 0.985 86 E CA 1.030 57.433 56.400 0.005 0.000 0.814 86 E CB -0.469 29.233 29.700 0.003 0.000 0.752 86 E HN 0.203 nan 8.360 nan 0.000 0.466 87 A N 1.779 124.604 122.820 0.008 0.000 1.898 87 A HA -0.214 4.104 4.320 -0.002 0.000 0.216 87 A C 2.270 179.859 177.584 0.009 0.000 1.181 87 A CA 1.553 53.595 52.037 0.009 0.000 0.620 87 A CB -0.545 18.461 19.000 0.011 0.000 0.819 87 A HN 0.237 nan 8.150 nan 0.000 0.442 88 Q N -0.636 119.169 119.800 0.009 0.000 2.084 88 Q HA -0.170 4.168 4.340 -0.002 0.000 0.202 88 Q C 2.079 178.084 176.000 0.009 0.000 0.978 88 Q CA 1.357 57.165 55.803 0.009 0.000 0.844 88 Q CB -0.169 28.574 28.738 0.008 0.000 0.898 88 Q HN 0.402 nan 8.270 nan 0.000 0.426 89 K N 0.469 120.874 120.400 0.008 0.000 2.057 89 K HA -0.094 4.225 4.320 -0.002 0.000 0.207 89 K C 1.996 178.600 176.600 0.007 0.000 1.049 89 K CA 1.203 57.494 56.287 0.007 0.000 0.931 89 K CB -0.280 32.224 32.500 0.005 0.000 0.714 89 K HN 0.175 nan 8.250 nan 0.000 0.440 90 A N 1.032 123.856 122.820 0.007 0.000 1.933 90 A HA -0.101 4.218 4.320 -0.002 0.000 0.218 90 A C 2.346 179.937 177.584 0.010 0.000 1.175 90 A CA 2.025 54.067 52.037 0.008 0.000 0.628 90 A CB -0.523 18.482 19.000 0.007 0.000 0.814 90 A HN 0.329 nan 8.150 nan 0.000 0.444 91 A N -0.606 122.221 122.820 0.012 0.000 1.933 91 A HA -0.144 4.175 4.320 -0.002 0.000 0.218 91 A C 1.985 179.577 177.584 0.014 0.000 1.175 91 A CA 1.611 53.657 52.037 0.014 0.000 0.628 91 A CB -0.405 18.604 19.000 0.015 0.000 0.814 91 A HN 0.469 nan 8.150 nan 0.000 0.444 92 E N 0.008 120.215 120.200 0.012 0.000 2.077 92 E HA -0.132 4.216 4.350 -0.002 0.000 0.193 92 E C 2.033 178.638 176.600 0.009 0.000 0.989 92 E CA 0.950 57.357 56.400 0.011 0.000 0.800 92 E CB -0.310 29.396 29.700 0.010 0.000 0.746 92 E HN 0.677 nan 8.360 nan 0.000 0.452 93 L N 1.219 122.447 121.223 0.008 0.000 2.141 93 L HA -0.088 4.250 4.340 -0.002 0.000 0.209 93 L C 2.528 179.401 176.870 0.004 0.000 1.094 93 L CA 0.581 55.425 54.840 0.006 0.000 0.763 93 L CB -0.494 41.569 42.059 0.006 0.000 0.908 93 L HN 0.193 nan 8.230 nan 0.000 0.437 94 L N -1.707 119.519 121.223 0.006 0.000 2.551 94 L HA -0.092 4.247 4.340 -0.002 0.000 0.228 94 L C 2.022 178.888 176.870 -0.008 0.000 1.153 94 L CA 0.981 55.822 54.840 0.002 0.000 0.851 94 L CB -0.442 41.624 42.059 0.012 0.000 0.959 94 L HN 0.204 nan 8.230 nan 0.000 0.451 95 K N 1.152 121.550 120.400 -0.003 0.000 2.152 95 K HA -0.087 4.232 4.320 -0.002 0.000 0.206 95 K C 2.239 178.824 176.600 -0.025 0.000 1.048 95 K CA 1.446 57.729 56.287 -0.007 0.000 0.933 95 K CB -0.201 32.304 32.500 0.008 0.000 0.721 95 K HN 0.548 nan 8.250 nan 0.000 0.447 96 A N 1.166 123.974 122.820 -0.020 0.000 2.019 96 A HA -0.122 4.196 4.320 -0.002 0.000 0.219 96 A C 2.014 179.569 177.584 -0.049 0.000 1.164 96 A CA 1.145 53.167 52.037 -0.025 0.000 0.644 96 A CB -0.479 18.514 19.000 -0.012 0.000 0.805 96 A HN 0.178 nan 8.150 nan 0.000 0.449 97 I N -0.531 120.004 120.570 -0.057 0.000 2.286 97 I HA -0.285 3.883 4.170 -0.002 0.000 0.245 97 I C 2.438 178.452 176.117 -0.171 0.000 1.104 97 I CA 1.019 62.266 61.300 -0.088 0.000 1.397 97 I CB -0.548 37.413 38.000 -0.065 0.000 1.072 97 I HN 0.390 nan 8.210 nan 0.000 0.417 98 C N 0.984 120.170 119.300 -0.189 0.000 2.413 98 C HA -0.175 4.283 4.460 -0.002 0.000 0.276 98 C C 2.510 177.184 174.990 -0.527 0.000 1.236 98 C CA 1.323 60.114 59.018 -0.377 0.000 1.735 98 C CB -1.874 25.742 27.740 -0.207 0.000 2.031 98 C HN 0.560 nan 8.230 nan 0.000 0.474 99 N N 1.517 120.091 118.700 -0.210 0.000 2.120 99 N HA -0.077 4.662 4.740 -0.002 0.000 0.188 99 N C 1.930 177.400 175.510 -0.066 0.000 1.024 99 N CA 1.246 54.250 53.050 -0.077 0.000 0.852 99 N CB -0.263 38.218 38.487 -0.009 0.000 1.003 99 N HN 0.553 nan 8.380 nan 0.000 0.424 100 A N 0.593 123.363 122.820 -0.084 0.000 1.902 100 A HA -0.185 4.133 4.320 -0.002 0.000 0.217 100 A C 2.516 180.071 177.584 -0.049 0.000 1.181 100 A CA 1.182 53.187 52.037 -0.053 0.000 0.623 100 A CB -1.187 17.790 19.000 -0.039 0.000 0.818 100 A HN 0.557 nan 8.150 nan 0.000 0.443 101 C N -0.632 118.615 119.300 -0.088 0.000 2.453 101 C HA -0.108 4.350 4.460 -0.002 0.000 0.277 101 C C 2.548 177.620 174.990 0.137 0.000 1.262 101 C CA 1.413 60.440 59.018 0.016 0.000 1.718 101 C CB -1.659 25.981 27.740 -0.166 0.000 2.031 101 C HN 0.746 nan 8.230 nan 0.000 0.480 102 H N -0.667 118.434 119.070 0.052 0.000 2.353 102 H HA -0.198 4.357 4.556 -0.002 0.000 0.298 102 H C 2.418 177.759 175.328 0.021 0.000 1.103 102 H CA 1.775 57.859 56.048 0.060 0.000 1.293 102 H CB -0.207 29.578 29.762 0.039 0.000 1.372 102 H HN 0.514 nan 8.280 nan 0.000 0.501 103 Q N 1.621 121.482 119.800 0.102 0.000 2.096 103 Q HA -0.184 4.155 4.340 -0.002 0.000 0.204 103 Q C 2.052 178.012 176.000 -0.066 0.000 0.982 103 Q CA 1.585 57.397 55.803 0.015 0.000 0.850 103 Q CB -0.026 28.705 28.738 -0.011 0.000 0.901 103 Q HN 0.417 nan 8.270 nan 0.000 0.422 104 K N -1.500 118.797 120.400 -0.172 0.000 2.137 104 K HA -0.069 4.249 4.320 -0.002 0.000 0.202 104 K C 1.107 177.407 176.600 -0.499 0.000 1.052 104 K CA 0.902 56.905 56.287 -0.474 0.000 0.961 104 K CB 0.226 32.210 32.500 -0.861 0.000 0.741 104 K HN 0.212 nan 8.250 nan 0.000 0.452 105 Y N -0.905 119.454 120.300 0.099 0.000 2.432 105 Y HA 0.236 4.784 4.550 -0.003 0.000 0.252 105 Y C 0.932 176.883 175.900 0.086 0.000 1.097 105 Y CA -0.805 57.356 58.100 0.101 0.000 1.250 105 Y CB 0.794 39.386 38.460 0.221 0.000 1.245 105 Y HN -0.134 nan 8.280 nan 0.000 0.522 106 R N 0.000 120.634 120.500 0.224 0.000 2.786 106 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 106 R CA 0.000 56.178 56.100 0.131 0.000 0.921 106 R CB 0.000 30.343 30.300 0.071 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535