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 3m79_1_F DATA FIRST_RESID 1 DATA SEQUENCE ADLEDNMETL NDNLKVIEKA DNAAQVKDAL TKMAAAAADA WSATPPKLED DATA SEQUENCE KSPDSPEMHD FRHGFWILIG QIHDALHLAN EGKVKEAQAA AEQLKCTCNA 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 0.000 177.591 177.584 0.012 0.000 1.274 1 A CA 0.000 52.042 52.037 0.008 0.000 0.836 1 A CB 0.000 19.006 19.000 0.010 0.000 0.831 2 D N 0.378 120.788 120.400 0.018 0.000 2.411 2 D HA 0.398 5.038 4.640 0.000 0.000 0.251 2 D C 1.170 177.493 176.300 0.038 0.000 1.201 2 D CA -0.279 53.737 54.000 0.026 0.000 0.996 2 D CB 0.274 41.088 40.800 0.024 0.000 1.101 2 D HN 0.443 nan 8.370 nan 0.000 0.504 3 L N -0.559 120.699 121.223 0.057 0.000 2.012 3 L HA -0.199 4.141 4.340 0.000 0.000 0.210 3 L C 2.293 179.222 176.870 0.098 0.000 1.073 3 L CA 1.965 56.863 54.840 0.096 0.000 0.748 3 L CB -0.361 41.782 42.059 0.140 0.000 0.891 3 L HN 0.685 nan 8.230 nan 0.000 0.431 4 E N -0.229 120.016 120.200 0.076 0.000 2.085 4 E HA -0.278 4.072 4.350 0.000 0.000 0.194 4 E C 1.681 178.314 176.600 0.054 0.000 0.994 4 E CA 1.801 58.239 56.400 0.064 0.000 0.801 4 E CB 0.101 29.827 29.700 0.043 0.000 0.743 4 E HN 0.464 nan 8.360 nan 0.000 0.453 5 D N 0.163 120.588 120.400 0.043 0.000 2.117 5 D HA -0.136 4.504 4.640 0.000 0.000 0.197 5 D C 1.703 178.025 176.300 0.038 0.000 0.987 5 D CA 0.712 54.732 54.000 0.034 0.000 0.829 5 D CB -0.408 40.406 40.800 0.024 0.000 0.961 5 D HN 0.193 nan 8.370 nan 0.000 0.460 6 N N 0.272 118.997 118.700 0.042 0.000 2.120 6 N HA -0.105 4.635 4.740 0.000 0.000 0.188 6 N C 1.804 177.356 175.510 0.071 0.000 1.024 6 N CA 0.724 53.799 53.050 0.041 0.000 0.852 6 N CB -0.183 38.314 38.487 0.017 0.000 1.003 6 N HN 0.180 nan 8.380 nan 0.000 0.424 7 M N 1.006 120.667 119.600 0.101 0.000 2.159 7 M HA -0.079 4.401 4.480 0.000 0.000 0.263 7 M C 2.035 178.388 176.300 0.089 0.000 1.063 7 M CA 1.012 56.389 55.300 0.128 0.000 1.110 7 M CB -0.972 31.719 32.600 0.152 0.000 1.374 7 M HN 0.259 nan 8.290 nan 0.000 0.411 8 E N -0.365 119.872 120.200 0.063 0.000 2.051 8 E HA -0.204 4.146 4.350 0.000 0.000 0.192 8 E C 1.917 178.542 176.600 0.041 0.000 0.991 8 E CA 1.917 58.344 56.400 0.044 0.000 0.799 8 E CB 0.057 29.777 29.700 0.033 0.000 0.748 8 E HN 0.463 nan 8.360 nan 0.000 0.449 9 T N 0.038 114.615 114.554 0.039 0.000 2.867 9 T HA -0.104 4.246 4.350 0.000 0.000 0.268 9 T C 2.015 176.737 174.700 0.037 0.000 1.057 9 T CA 0.932 63.051 62.100 0.032 0.000 1.136 9 T CB -0.201 68.681 68.868 0.023 0.000 0.874 9 T HN 0.144 nan 8.240 nan 0.000 0.466 10 L N 1.003 122.258 121.223 0.053 0.000 2.012 10 L HA -0.092 4.248 4.340 0.000 0.000 0.210 10 L C 2.849 179.752 176.870 0.055 0.000 1.073 10 L CA 1.943 56.819 54.840 0.061 0.000 0.748 10 L CB -0.647 41.468 42.059 0.093 0.000 0.891 10 L HN 0.349 nan 8.230 nan 0.000 0.431 11 N N -0.157 118.579 118.700 0.061 0.000 2.106 11 N HA -0.201 4.539 4.740 0.000 0.000 0.188 11 N C 1.488 177.019 175.510 0.035 0.000 1.029 11 N CA 1.488 54.570 53.050 0.053 0.000 0.848 11 N CB -0.056 38.463 38.487 0.053 0.000 1.007 11 N HN 0.163 nan 8.380 nan 0.000 0.423 12 D N -0.188 120.231 120.400 0.031 0.000 2.116 12 D HA -0.127 4.513 4.640 0.000 0.000 0.193 12 D C 1.423 177.734 176.300 0.019 0.000 0.998 12 D CA 1.201 55.214 54.000 0.022 0.000 0.836 12 D CB -0.573 40.239 40.800 0.020 0.000 0.951 12 D HN 0.415 nan 8.370 nan 0.000 0.449 13 N N -0.453 118.260 118.700 0.020 0.000 2.354 13 N HA -0.051 4.689 4.740 0.000 0.000 0.179 13 N C 1.513 177.032 175.510 0.015 0.000 1.021 13 N CA 0.005 53.064 53.050 0.016 0.000 0.887 13 N CB 0.024 38.520 38.487 0.015 0.000 0.974 13 N HN -0.008 nan 8.380 nan 0.000 0.437 14 L N 1.426 122.661 121.223 0.019 0.000 2.046 14 L HA -0.105 4.235 4.340 0.000 0.000 0.208 14 L C 1.694 178.572 176.870 0.014 0.000 1.077 14 L CA 1.787 56.638 54.840 0.017 0.000 0.747 14 L CB -0.407 41.666 42.059 0.023 0.000 0.896 14 L HN -0.040 nan 8.230 nan 0.000 0.432 15 K N -1.482 118.927 120.400 0.016 0.000 2.057 15 K HA -0.102 4.218 4.320 0.000 0.000 0.207 15 K C 1.978 178.584 176.600 0.010 0.000 1.049 15 K CA 1.340 57.635 56.287 0.013 0.000 0.931 15 K CB -0.362 32.146 32.500 0.013 0.000 0.714 15 K HN 0.169 nan 8.250 nan 0.000 0.440 16 V N 1.238 121.158 119.914 0.009 0.000 2.287 16 V HA -0.277 3.843 4.120 0.000 0.000 0.248 16 V C 2.044 178.142 176.094 0.006 0.000 1.053 16 V CA 1.799 64.104 62.300 0.007 0.000 1.027 16 V CB -0.410 31.418 31.823 0.007 0.000 0.646 16 V HN 0.276 nan 8.190 nan 0.000 0.447 17 I N -0.186 120.388 120.570 0.006 0.000 2.163 17 I HA -0.276 3.894 4.170 0.000 0.000 0.243 17 I C 2.526 178.645 176.117 0.003 0.000 1.085 17 I CA 1.783 63.085 61.300 0.004 0.000 1.347 17 I CB -0.454 37.548 38.000 0.003 0.000 1.044 17 I HN 0.369 nan 8.210 nan 0.000 0.408 18 E N 0.709 120.912 120.200 0.004 0.000 2.160 18 E HA -0.241 4.109 4.350 0.000 0.000 0.195 18 E C 1.721 178.323 176.600 0.004 0.000 0.991 18 E CA 1.194 57.596 56.400 0.004 0.000 0.810 18 E CB -0.013 29.690 29.700 0.005 0.000 0.742 18 E HN 0.429 nan 8.360 nan 0.000 0.466 19 K N 0.042 120.444 120.400 0.004 0.000 2.374 19 K HA 0.221 4.541 4.320 0.000 0.000 0.196 19 K C 0.057 176.659 176.600 0.003 0.000 1.023 19 K CA -0.148 56.141 56.287 0.004 0.000 1.103 19 K CB 1.037 33.540 32.500 0.004 0.000 0.848 19 K HN -0.009 nan 8.250 nan 0.000 0.528 20 A N 1.084 123.906 122.820 0.003 0.000 2.445 20 A HA 0.058 4.378 4.320 0.000 0.000 0.242 20 A C -0.136 177.450 177.584 0.003 0.000 1.075 20 A CA 0.008 52.047 52.037 0.003 0.000 0.777 20 A CB 0.247 19.248 19.000 0.003 0.000 1.013 20 A HN 0.176 nan 8.150 nan 0.000 0.493 21 D N -0.679 119.722 120.400 0.003 0.000 2.423 21 D HA 0.125 4.765 4.640 0.000 0.000 0.208 21 D C 0.076 176.378 176.300 0.003 0.000 1.068 21 D CA 0.886 54.887 54.000 0.002 0.000 0.860 21 D CB 0.197 40.999 40.800 0.002 0.000 0.992 21 D HN 0.798 nan 8.370 nan 0.000 0.504 22 N N -1.319 117.383 118.700 0.003 0.000 2.571 22 N HA 0.526 5.266 4.740 0.000 0.000 0.273 22 N C 0.335 175.847 175.510 0.004 0.000 1.340 22 N CA -0.707 52.345 53.050 0.003 0.000 0.789 22 N CB 1.297 39.786 38.487 0.003 0.000 1.514 22 N HN -0.186 nan 8.380 nan 0.000 0.499 23 A N 0.179 123.002 122.820 0.004 0.000 1.930 23 A HA 0.079 4.399 4.320 0.000 0.000 0.217 23 A C 2.100 179.687 177.584 0.005 0.000 1.175 23 A CA 1.799 53.839 52.037 0.005 0.000 0.627 23 A CB -1.491 17.514 19.000 0.007 0.000 0.815 23 A HN 0.854 nan 8.150 nan 0.000 0.443 24 A N -0.765 122.058 122.820 0.004 0.000 1.902 24 A HA -0.234 4.086 4.320 0.000 0.000 0.217 24 A C 2.169 179.754 177.584 0.003 0.000 1.181 24 A CA 1.847 53.886 52.037 0.004 0.000 0.623 24 A CB -0.576 18.426 19.000 0.004 0.000 0.818 24 A HN 0.647 nan 8.150 nan 0.000 0.443 25 Q N -0.412 119.389 119.800 0.003 0.000 2.050 25 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 25 Q C 2.010 178.012 176.000 0.002 0.000 0.980 25 Q CA 2.122 57.926 55.803 0.002 0.000 0.840 25 Q CB -0.225 28.515 28.738 0.003 0.000 0.898 25 Q HN 0.432 nan 8.270 nan 0.000 0.424 26 V N 1.012 120.927 119.914 0.002 0.000 2.295 26 V HA -0.265 3.855 4.120 0.000 0.000 0.246 26 V C 2.204 178.298 176.094 -0.001 0.000 1.049 26 V CA 1.924 64.224 62.300 0.001 0.000 1.024 26 V CB -0.518 31.305 31.823 0.001 0.000 0.648 26 V HN 0.326 nan 8.190 nan 0.000 0.447 27 K N 0.008 120.408 120.400 -0.000 0.000 2.009 27 K HA -0.281 4.039 4.320 0.000 0.000 0.210 27 K C 2.011 178.608 176.600 -0.005 0.000 1.049 27 K CA 2.195 58.480 56.287 -0.003 0.000 0.929 27 K CB -0.410 32.090 32.500 -0.000 0.000 0.714 27 K HN 0.559 nan 8.250 nan 0.000 0.440 28 D N 0.270 120.669 120.400 -0.002 0.000 2.104 28 D HA -0.156 4.484 4.640 0.000 0.000 0.194 28 D C 1.735 178.034 176.300 -0.002 0.000 0.994 28 D CA 1.587 55.586 54.000 -0.002 0.000 0.830 28 D CB 0.009 40.809 40.800 -0.000 0.000 0.959 28 D HN 0.209 nan 8.370 nan 0.000 0.452 29 A N 0.050 122.870 122.820 0.000 0.000 1.877 29 A HA -0.093 4.227 4.320 0.000 0.000 0.216 29 A C 2.449 180.034 177.584 0.001 0.000 1.186 29 A CA 1.256 53.294 52.037 0.002 0.000 0.620 29 A CB -0.944 18.058 19.000 0.003 0.000 0.822 29 A HN 0.384 nan 8.150 nan 0.000 0.443 30 L N -0.731 120.490 121.223 -0.003 0.000 2.083 30 L HA -0.161 4.179 4.340 0.000 0.000 0.209 30 L C 2.796 179.661 176.870 -0.009 0.000 1.083 30 L CA 1.716 56.552 54.840 -0.007 0.000 0.752 30 L CB -0.764 41.288 42.059 -0.012 0.000 0.899 30 L HN 0.356 nan 8.230 nan 0.000 0.433 31 T N -0.519 114.028 114.554 -0.011 0.000 2.720 31 T HA -0.209 4.141 4.350 0.000 0.000 0.268 31 T C 1.912 176.606 174.700 -0.009 0.000 1.037 31 T CA 1.324 63.416 62.100 -0.013 0.000 1.144 31 T CB -0.083 68.777 68.868 -0.013 0.000 0.864 31 T HN 0.283 nan 8.240 nan 0.000 0.444 32 K N 0.611 121.008 120.400 -0.004 0.000 2.057 32 K HA 0.045 4.365 4.320 0.000 0.000 0.207 32 K C 2.424 179.026 176.600 0.003 0.000 1.049 32 K CA 1.225 57.512 56.287 -0.000 0.000 0.931 32 K CB -0.244 32.258 32.500 0.003 0.000 0.714 32 K HN 0.340 nan 8.250 nan 0.000 0.440 33 M N 0.393 119.997 119.600 0.006 0.000 2.108 33 M HA -0.181 4.299 4.480 0.000 0.000 0.261 33 M C 2.455 178.762 176.300 0.011 0.000 1.066 33 M CA 1.666 56.974 55.300 0.014 0.000 1.107 33 M CB -0.451 32.157 32.600 0.014 0.000 1.356 33 M HN 0.214 nan 8.290 nan 0.000 0.406 34 A N 0.469 123.290 122.820 0.002 0.000 1.908 34 A HA -0.086 4.234 4.320 0.000 0.000 0.218 34 A C 2.382 179.962 177.584 -0.008 0.000 1.181 34 A CA 2.050 54.086 52.037 -0.002 0.000 0.627 34 A CB -0.922 18.070 19.000 -0.013 0.000 0.818 34 A HN 0.513 nan 8.150 nan 0.000 0.445 35 A N -0.317 122.496 122.820 -0.011 0.000 1.898 35 A HA 0.225 4.545 4.320 0.000 0.000 0.216 35 A C 2.503 180.076 177.584 -0.018 0.000 1.181 35 A CA 1.933 53.960 52.037 -0.017 0.000 0.620 35 A CB -0.974 18.017 19.000 -0.015 0.000 0.819 35 A HN 1.024 nan 8.150 nan 0.000 0.442 36 A N -0.021 122.793 122.820 -0.010 0.000 1.877 36 A HA 0.164 4.484 4.320 0.000 0.000 0.216 36 A C 2.512 180.069 177.584 -0.046 0.000 1.186 36 A CA 2.091 54.119 52.037 -0.014 0.000 0.620 36 A CB -1.049 17.957 19.000 0.009 0.000 0.822 36 A HN 1.038 nan 8.150 nan 0.000 0.443 37 A N -0.122 122.683 122.820 -0.025 0.000 1.902 37 A HA 0.138 4.458 4.320 0.000 0.000 0.217 37 A C 2.504 180.024 177.584 -0.107 0.000 1.181 37 A CA 2.169 54.173 52.037 -0.054 0.000 0.623 37 A CB -1.022 18.021 19.000 0.072 0.000 0.818 37 A HN 1.080 nan 8.150 nan 0.000 0.443 38 A N -0.324 122.477 122.820 -0.032 0.000 1.933 38 A HA -0.185 4.135 4.320 0.000 0.000 0.218 38 A C 1.856 179.427 177.584 -0.022 0.000 1.175 38 A CA 2.133 54.160 52.037 -0.017 0.000 0.628 38 A CB -0.607 18.371 19.000 -0.036 0.000 0.814 38 A HN 0.509 nan 8.150 nan 0.000 0.444 39 D N -0.415 119.955 120.400 -0.050 0.000 2.224 39 D HA 0.070 4.710 4.640 0.000 0.000 0.205 39 D C 1.855 178.113 176.300 -0.070 0.000 0.965 39 D CA 1.206 55.182 54.000 -0.039 0.000 0.852 39 D CB -0.131 40.649 40.800 -0.032 0.000 0.947 39 D HN 0.329 nan 8.370 nan 0.000 0.494 40 A N 0.119 122.815 122.820 -0.206 0.000 2.119 40 A HA -0.059 4.261 4.320 0.000 0.000 0.216 40 A C 2.019 179.324 177.584 -0.465 0.000 1.152 40 A CA 0.355 52.165 52.037 -0.379 0.000 0.708 40 A CB -1.210 17.389 19.000 -0.669 0.000 0.805 40 A HN 0.557 nan 8.150 nan 0.000 0.460 41 W N 2.126 123.125 121.300 -0.502 0.000 2.290 41 W HA -0.312 4.348 4.660 0.000 0.000 0.318 41 W C 1.605 178.102 176.519 -0.037 0.000 1.248 41 W CA 2.614 59.795 57.345 -0.273 0.000 1.263 41 W CB -0.458 28.934 29.460 -0.115 0.000 1.147 41 W HN 0.492 nan 8.180 nan 0.000 0.494 42 S N -0.276 115.512 115.700 0.147 0.000 2.593 42 S HA 0.386 4.856 4.470 0.000 0.000 0.217 42 S C 0.725 175.365 174.600 0.066 0.000 0.966 42 S CA 0.191 58.467 58.200 0.127 0.000 0.914 42 S CB -0.396 62.908 63.200 0.174 0.000 0.776 42 S HN 0.317 nan 8.310 nan 0.000 0.523 43 A N 1.749 124.620 122.820 0.084 0.000 2.407 43 A HA 0.543 4.863 4.320 0.000 0.000 0.248 43 A C 0.261 177.891 177.584 0.077 0.000 1.082 43 A CA -0.174 51.922 52.037 0.100 0.000 0.785 43 A CB 0.125 19.207 19.000 0.137 0.000 1.020 43 A HN 0.255 nan 8.150 nan 0.000 0.489 44 T N 4.903 119.435 114.554 -0.036 0.000 2.756 44 T HA 0.518 4.868 4.350 0.000 0.000 0.290 44 T C -2.447 172.125 174.700 -0.213 0.000 0.985 44 T CA -0.740 61.251 62.100 -0.181 0.000 0.955 44 T CB 0.948 69.734 68.868 -0.136 0.000 0.930 44 T HN 0.593 nan 8.240 nan 0.000 0.451 45 P HA 0.228 nan 4.420 nan 0.000 0.271 45 P C -2.214 174.980 177.300 -0.176 0.000 1.218 45 P CA -1.557 61.372 63.100 -0.285 0.000 0.780 45 P CB 0.619 32.017 31.700 -0.503 0.000 0.901 46 P HA -0.163 nan 4.420 nan 0.000 0.216 46 P C 1.214 178.483 177.300 -0.050 0.000 1.154 46 P CA 1.986 65.056 63.100 -0.049 0.000 0.865 46 P CB -0.063 31.628 31.700 -0.016 0.000 0.789 47 K N -1.046 119.330 120.400 -0.039 0.000 2.439 47 K HA 0.035 4.355 4.320 0.000 0.000 0.197 47 K C 1.238 177.818 176.600 -0.034 0.000 1.041 47 K CA 0.669 56.949 56.287 -0.011 0.000 0.970 47 K CB -0.199 32.327 32.500 0.043 0.000 0.773 47 K HN 0.240 nan 8.250 nan 0.000 0.479 48 L N -0.119 121.034 121.223 -0.117 0.000 2.857 48 L HA 0.134 4.474 4.340 0.000 0.000 0.249 48 L C 1.206 177.995 176.870 -0.135 0.000 1.172 48 L CA -0.048 54.701 54.840 -0.152 0.000 0.980 48 L CB 0.222 42.093 42.059 -0.313 0.000 1.299 48 L HN 0.090 nan 8.230 nan 0.000 0.535 49 E N 1.158 121.298 120.200 -0.100 0.000 2.160 49 E HA -0.227 4.123 4.350 0.000 0.000 0.195 49 E C 1.163 177.728 176.600 -0.058 0.000 0.991 49 E CA 1.551 57.904 56.400 -0.078 0.000 0.810 49 E CB 0.139 29.806 29.700 -0.056 0.000 0.742 49 E HN 0.560 nan 8.360 nan 0.000 0.466 50 D N 0.101 120.473 120.400 -0.047 0.000 2.340 50 D HA -0.032 4.608 4.640 0.000 0.000 0.220 50 D C 0.310 176.590 176.300 -0.034 0.000 1.039 50 D CA 0.290 54.270 54.000 -0.033 0.000 0.866 50 D CB 0.179 40.967 40.800 -0.021 0.000 0.913 50 D HN -0.127 nan 8.370 nan 0.000 0.523 51 K N 0.693 121.064 120.400 -0.050 0.000 2.098 51 K HA 0.252 4.572 4.320 0.000 0.000 0.258 51 K C 0.047 176.613 176.600 -0.056 0.000 0.973 51 K CA -0.585 55.673 56.287 -0.048 0.000 0.898 51 K CB 1.913 34.377 32.500 -0.060 0.000 1.057 51 K HN 0.020 nan 8.250 nan 0.000 0.447 52 S N 1.750 117.425 115.700 -0.042 0.000 2.562 52 S HA 0.104 4.574 4.470 0.000 0.000 0.281 52 S C -1.662 172.894 174.600 -0.074 0.000 1.333 52 S CA -0.980 57.195 58.200 -0.043 0.000 1.052 52 S CB 0.475 63.663 63.200 -0.020 0.000 0.884 52 S HN 0.241 nan 8.310 nan 0.000 0.506 53 P HA -0.026 nan 4.420 nan 0.000 0.223 53 P C 0.354 177.546 177.300 -0.181 0.000 1.144 53 P CA 0.975 64.006 63.100 -0.114 0.000 0.783 53 P CB 0.072 31.729 31.700 -0.072 0.000 0.771 54 D N -1.256 119.075 120.400 -0.115 0.000 2.363 54 D HA 0.002 4.642 4.640 0.000 0.000 0.214 54 D C 0.132 176.443 176.300 0.018 0.000 1.093 54 D CA -0.082 53.866 54.000 -0.086 0.000 0.837 54 D CB -0.141 40.690 40.800 0.051 0.000 0.948 54 D HN 0.023 nan 8.370 nan 0.000 0.507 55 S N -0.402 115.284 115.700 -0.024 0.000 2.584 55 S HA 0.164 4.634 4.470 0.000 0.000 0.270 55 S C -1.512 173.161 174.600 0.121 0.000 1.346 55 S CA -0.870 57.354 58.200 0.041 0.000 1.018 55 S CB 1.332 64.531 63.200 -0.002 0.000 0.899 55 S HN -0.110 nan 8.310 nan 0.000 0.542 56 P HA -0.086 nan 4.420 nan 0.000 0.216 56 P C 1.020 178.403 177.300 0.138 0.000 1.150 56 P CA 1.268 64.460 63.100 0.154 0.000 0.837 56 P CB -0.005 31.753 31.700 0.097 0.000 0.786 57 E N -1.303 118.952 120.200 0.091 0.000 2.051 57 E HA -0.130 4.220 4.350 0.000 0.000 0.192 57 E C 2.009 178.556 176.600 -0.088 0.000 0.991 57 E CA 1.245 57.685 56.400 0.067 0.000 0.799 57 E CB -0.817 28.923 29.700 0.066 0.000 0.748 57 E HN 0.115 nan 8.360 nan 0.000 0.449 58 M N 0.069 119.601 119.600 -0.112 0.000 2.175 58 M HA -0.104 4.377 4.480 0.000 0.000 0.264 58 M C 1.977 178.215 176.300 -0.102 0.000 1.063 58 M CA 1.507 56.709 55.300 -0.163 0.000 1.119 58 M CB -0.871 31.602 32.600 -0.213 0.000 1.377 58 M HN 0.240 nan 8.290 nan 0.000 0.415 59 H N -0.604 118.468 119.070 0.003 0.000 2.321 59 H HA -0.145 4.411 4.556 0.000 0.000 0.300 59 H C 1.717 177.077 175.328 0.053 0.000 1.087 59 H CA 1.894 57.960 56.048 0.030 0.000 1.319 59 H CB -0.402 29.384 29.762 0.040 0.000 1.379 59 H HN 0.372 nan 8.280 nan 0.000 0.501 60 D N 0.102 120.612 120.400 0.184 0.000 2.144 60 D HA -0.164 4.476 4.640 0.000 0.000 0.199 60 D C 2.172 178.547 176.300 0.124 0.000 0.984 60 D CA 0.543 54.647 54.000 0.174 0.000 0.834 60 D CB -0.355 40.588 40.800 0.239 0.000 0.955 60 D HN 0.145 nan 8.370 nan 0.000 0.465 61 F N 1.219 121.034 119.950 -0.226 0.000 2.075 61 F HA -0.050 4.477 4.527 0.000 0.000 0.297 61 F C 2.342 177.978 175.800 -0.273 0.000 1.113 61 F CA 1.515 59.281 58.000 -0.390 0.000 1.218 61 F CB -0.157 38.487 39.000 -0.593 0.000 0.984 61 F HN -0.152 nan 8.300 nan 0.000 0.472 62 R N -0.999 119.385 120.500 -0.194 0.000 2.096 62 R HA -0.203 4.137 4.340 0.000 0.000 0.235 62 R C 2.442 178.555 176.300 -0.312 0.000 1.127 62 R CA 1.324 57.130 56.100 -0.489 0.000 0.968 62 R CB -0.930 28.988 30.300 -0.637 0.000 0.861 62 R HN 0.470 nan 8.270 nan 0.000 0.440 63 H N 0.150 119.162 119.070 -0.097 0.000 2.352 63 H HA -0.092 4.464 4.556 0.000 0.000 0.299 63 H C 1.928 177.288 175.328 0.054 0.000 1.097 63 H CA 1.831 57.937 56.048 0.096 0.000 1.311 63 H CB -0.056 29.779 29.762 0.122 0.000 1.377 63 H HN 0.302 nan 8.280 nan 0.000 0.504 64 G N -0.325 108.421 108.800 -0.089 0.000 2.442 64 G HA2 -0.254 3.706 3.960 0.000 0.000 0.219 64 G HA3 -0.254 3.706 3.960 0.000 0.000 0.219 64 G C 1.642 176.335 174.900 -0.344 0.000 1.141 64 G CA 0.650 45.590 45.100 -0.268 0.000 0.763 64 G HN 0.395 nan 8.290 nan 0.000 0.554 65 F N -0.719 119.106 119.950 -0.208 0.000 2.206 65 F HA 0.054 4.581 4.527 0.000 0.000 0.298 65 F C 2.479 178.377 175.800 0.163 0.000 1.090 65 F CA 0.712 58.673 58.000 -0.064 0.000 1.323 65 F CB -0.147 38.803 39.000 -0.082 0.000 1.028 65 F HN 0.269 nan 8.300 nan 0.000 0.492 66 W N 1.528 123.015 121.300 0.312 0.000 2.335 66 W HA -0.240 4.420 4.660 0.000 0.000 0.311 66 W C 1.864 178.407 176.519 0.039 0.000 1.213 66 W CA 1.332 58.813 57.345 0.226 0.000 1.274 66 W CB -0.353 29.187 29.460 0.132 0.000 1.148 66 W HN -0.055 nan 8.180 nan 0.000 0.498 67 I N 1.238 121.483 120.570 -0.542 0.000 2.163 67 I HA -0.309 3.861 4.170 0.000 0.000 0.243 67 I C 2.642 178.488 176.117 -0.452 0.000 1.085 67 I CA 1.298 62.234 61.300 -0.606 0.000 1.347 67 I CB -1.686 36.144 38.000 -0.283 0.000 1.044 67 I HN 0.107 nan 8.210 nan 0.000 0.408 68 L N 1.013 122.089 121.223 -0.246 0.000 2.012 68 L HA -0.193 4.147 4.340 0.000 0.000 0.210 68 L C 2.440 179.225 176.870 -0.142 0.000 1.073 68 L CA 1.799 56.555 54.840 -0.139 0.000 0.748 68 L CB -0.533 41.517 42.059 -0.015 0.000 0.891 68 L HN 0.086 nan 8.230 nan 0.000 0.431 69 I N -0.670 119.828 120.570 -0.119 0.000 2.163 69 I HA -0.281 3.889 4.170 0.000 0.000 0.243 69 I C 2.468 178.444 176.117 -0.235 0.000 1.085 69 I CA 1.512 62.756 61.300 -0.093 0.000 1.347 69 I CB -1.080 36.965 38.000 0.075 0.000 1.044 69 I HN 0.436 nan 8.210 nan 0.000 0.408 70 G N -0.227 108.175 108.800 -0.663 0.000 2.440 70 G HA2 -0.256 3.704 3.960 0.000 0.000 0.218 70 G HA3 -0.256 3.704 3.960 0.000 0.000 0.218 70 G C 1.571 176.319 174.900 -0.253 0.000 1.154 70 G CA 0.524 45.265 45.100 -0.598 0.000 0.767 70 G HN 0.418 nan 8.290 nan 0.000 0.552 71 Q N -0.316 119.330 119.800 -0.257 0.000 2.119 71 Q HA 0.059 4.399 4.340 0.000 0.000 0.201 71 Q C 2.600 178.544 176.000 -0.093 0.000 0.972 71 Q CA 0.766 56.478 55.803 -0.153 0.000 0.847 71 Q CB -0.145 28.509 28.738 -0.140 0.000 0.903 71 Q HN 0.523 nan 8.270 nan 0.000 0.433 72 I N 0.143 120.671 120.570 -0.071 0.000 2.226 72 I HA -0.322 3.848 4.170 0.000 0.000 0.245 72 I C 2.566 178.683 176.117 -0.001 0.000 1.100 72 I CA 1.342 62.624 61.300 -0.029 0.000 1.374 72 I CB -0.483 37.508 38.000 -0.014 0.000 1.057 72 I HN 0.379 nan 8.210 nan 0.000 0.413 73 H N 0.693 119.703 119.070 -0.100 0.000 2.319 73 H HA -0.282 4.274 4.556 0.000 0.000 0.297 73 H C 1.863 177.133 175.328 -0.096 0.000 1.097 73 H CA 2.363 58.344 56.048 -0.112 0.000 1.285 73 H CB 0.006 29.730 29.762 -0.064 0.000 1.368 73 H HN 0.349 nan 8.280 nan 0.000 0.495 74 D N -0.102 120.152 120.400 -0.243 0.000 2.097 74 D HA -0.089 4.551 4.640 0.000 0.000 0.195 74 D C 2.394 178.655 176.300 -0.065 0.000 0.989 74 D CA 1.502 55.391 54.000 -0.186 0.000 0.827 74 D CB -0.267 40.445 40.800 -0.147 0.000 0.966 74 D HN 0.496 nan 8.370 nan 0.000 0.456 75 A N 0.051 122.837 122.820 -0.058 0.000 1.940 75 A HA -0.148 4.172 4.320 0.000 0.000 0.219 75 A C 2.089 179.660 177.584 -0.021 0.000 1.176 75 A CA 1.199 53.217 52.037 -0.031 0.000 0.631 75 A CB -0.850 18.132 19.000 -0.031 0.000 0.814 75 A HN 0.393 nan 8.150 nan 0.000 0.446 76 L N -0.815 120.381 121.223 -0.045 0.000 2.093 76 L HA -0.142 4.198 4.340 0.000 0.000 0.208 76 L C 2.315 179.161 176.870 -0.040 0.000 1.085 76 L CA 2.020 56.827 54.840 -0.056 0.000 0.755 76 L CB -0.896 41.111 42.059 -0.086 0.000 0.904 76 L HN 0.501 nan 8.230 nan 0.000 0.435 77 H N -0.358 118.710 119.070 -0.002 0.000 2.319 77 H HA -0.131 4.425 4.556 0.000 0.000 0.299 77 H C 2.306 177.625 175.328 -0.016 0.000 1.092 77 H CA 2.100 58.142 56.048 -0.010 0.000 1.302 77 H CB -0.370 29.363 29.762 -0.048 0.000 1.373 77 H HN 0.336 nan 8.280 nan 0.000 0.497 78 L N -0.061 121.221 121.223 0.098 0.000 2.046 78 L HA -0.160 4.180 4.340 0.000 0.000 0.208 78 L C 2.911 179.801 176.870 0.033 0.000 1.077 78 L CA 1.071 55.938 54.840 0.045 0.000 0.747 78 L CB -0.609 41.461 42.059 0.019 0.000 0.896 78 L HN 0.201 nan 8.230 nan 0.000 0.432 79 A N 0.277 123.112 122.820 0.025 0.000 1.933 79 A HA -0.199 4.121 4.320 0.000 0.000 0.218 79 A C 2.039 179.637 177.584 0.024 0.000 1.175 79 A CA 1.864 53.911 52.037 0.017 0.000 0.628 79 A CB -0.553 18.450 19.000 0.006 0.000 0.814 79 A HN 0.424 nan 8.150 nan 0.000 0.444 80 N N 0.225 118.949 118.700 0.040 0.000 2.223 80 N HA -0.110 4.630 4.740 0.000 0.000 0.185 80 N C 1.335 176.873 175.510 0.046 0.000 1.016 80 N CA 1.339 54.418 53.050 0.049 0.000 0.863 80 N CB -0.356 38.181 38.487 0.083 0.000 0.983 80 N HN 0.674 nan 8.380 nan 0.000 0.429 81 E N -0.504 119.724 120.200 0.046 0.000 2.511 81 E HA 0.097 4.447 4.350 0.000 0.000 0.196 81 E C 0.792 177.404 176.600 0.019 0.000 1.066 81 E CA 0.294 56.712 56.400 0.030 0.000 0.871 81 E CB 0.004 29.719 29.700 0.025 0.000 0.863 81 E HN 0.395 nan 8.360 nan 0.000 0.520 82 G N 2.080 110.891 108.800 0.019 0.000 2.143 82 G HA2 -0.326 3.634 3.960 0.000 0.000 0.249 82 G HA3 -0.326 3.634 3.960 0.000 0.000 0.249 82 G C 0.157 175.062 174.900 0.009 0.000 0.981 82 G CA 0.046 45.153 45.100 0.012 0.000 0.665 82 G HN 0.187 nan 8.290 nan 0.000 0.528 83 K N 1.199 121.605 120.400 0.010 0.000 2.187 83 K HA 0.439 4.759 4.320 0.000 0.000 0.242 83 K C 1.785 178.388 176.600 0.005 0.000 1.179 83 K CA -0.168 56.123 56.287 0.007 0.000 1.097 83 K CB 0.762 33.266 32.500 0.006 0.000 1.634 83 K HN 0.169 nan 8.250 nan 0.000 0.335 84 V N 2.182 122.099 119.914 0.004 0.000 2.261 84 V HA -0.359 3.761 4.120 0.000 0.000 0.246 84 V C 2.244 178.338 176.094 0.001 0.000 1.047 84 V CA 1.822 64.124 62.300 0.003 0.000 1.015 84 V CB -0.537 31.288 31.823 0.003 0.000 0.642 84 V HN 0.689 nan 8.190 nan 0.000 0.446 85 K N 0.693 121.094 120.400 0.001 0.000 2.097 85 K HA -0.223 4.097 4.320 0.000 0.000 0.206 85 K C 1.896 178.495 176.600 -0.002 0.000 1.049 85 K CA 1.978 58.265 56.287 -0.001 0.000 0.933 85 K CB -0.417 32.083 32.500 -0.001 0.000 0.717 85 K HN 0.412 nan 8.250 nan 0.000 0.442 86 E N 1.401 121.600 120.200 -0.002 0.000 2.077 86 E HA -0.130 4.220 4.350 0.000 0.000 0.193 86 E C 2.135 178.732 176.600 -0.005 0.000 0.989 86 E CA 1.575 57.973 56.400 -0.003 0.000 0.800 86 E CB -0.264 29.434 29.700 -0.002 0.000 0.746 86 E HN 0.493 nan 8.360 nan 0.000 0.452 87 A N 0.640 123.459 122.820 -0.002 0.000 1.930 87 A HA -0.229 4.091 4.320 0.000 0.000 0.217 87 A C 2.046 179.626 177.584 -0.006 0.000 1.175 87 A CA 1.389 53.424 52.037 -0.004 0.000 0.627 87 A CB -0.403 18.597 19.000 0.000 0.000 0.815 87 A HN 0.187 nan 8.150 nan 0.000 0.443 88 Q N -0.534 119.264 119.800 -0.004 0.000 2.084 88 Q HA -0.100 4.240 4.340 0.000 0.000 0.202 88 Q C 2.429 178.426 176.000 -0.006 0.000 0.978 88 Q CA 1.366 57.167 55.803 -0.004 0.000 0.844 88 Q CB -0.399 28.338 28.738 -0.002 0.000 0.898 88 Q HN 0.678 nan 8.270 nan 0.000 0.426 89 A N 1.206 124.022 122.820 -0.007 0.000 1.902 89 A HA -0.162 4.158 4.320 0.000 0.000 0.217 89 A C 2.316 179.893 177.584 -0.013 0.000 1.181 89 A CA 1.660 53.691 52.037 -0.008 0.000 0.623 89 A CB -0.852 18.144 19.000 -0.008 0.000 0.818 89 A HN 0.407 nan 8.150 nan 0.000 0.443 90 A N -0.173 122.638 122.820 -0.015 0.000 1.902 90 A HA 0.134 4.454 4.320 0.000 0.000 0.217 90 A C 2.495 180.065 177.584 -0.024 0.000 1.181 90 A CA 2.164 54.188 52.037 -0.022 0.000 0.623 90 A CB -0.991 17.995 19.000 -0.024 0.000 0.818 90 A HN 1.090 nan 8.150 nan 0.000 0.443 91 A N -0.516 122.294 122.820 -0.017 0.000 1.930 91 A HA -0.112 4.208 4.320 0.000 0.000 0.217 91 A C 1.944 179.520 177.584 -0.013 0.000 1.175 91 A CA 2.038 54.066 52.037 -0.015 0.000 0.627 91 A CB -0.431 18.564 19.000 -0.008 0.000 0.815 91 A HN 0.535 nan 8.150 nan 0.000 0.443 92 E N 0.249 120.442 120.200 -0.011 0.000 2.110 92 E HA -0.196 4.154 4.350 0.000 0.000 0.193 92 E C 2.087 178.678 176.600 -0.015 0.000 0.988 92 E CA 1.656 58.050 56.400 -0.009 0.000 0.804 92 E CB -0.321 29.375 29.700 -0.007 0.000 0.745 92 E HN 0.705 nan 8.360 nan 0.000 0.458 93 Q N -0.317 119.470 119.800 -0.020 0.000 2.291 93 Q HA -0.089 4.251 4.340 0.000 0.000 0.205 93 Q C 2.189 178.167 176.000 -0.037 0.000 0.970 93 Q CA 0.911 56.698 55.803 -0.027 0.000 0.876 93 Q CB -0.071 28.649 28.738 -0.029 0.000 0.935 93 Q HN 0.385 nan 8.270 nan 0.000 0.455 94 L N 0.443 121.644 121.223 -0.037 0.000 2.131 94 L HA -0.216 4.124 4.340 0.000 0.000 0.210 94 L C 2.224 179.065 176.870 -0.047 0.000 1.092 94 L CA 1.161 55.973 54.840 -0.047 0.000 0.759 94 L CB -0.425 41.612 42.059 -0.036 0.000 0.903 94 L HN 0.148 nan 8.230 nan 0.000 0.435 95 K N -0.648 119.734 120.400 -0.030 0.000 2.103 95 K HA -0.234 4.086 4.320 0.000 0.000 0.207 95 K C 2.299 178.876 176.600 -0.038 0.000 1.048 95 K CA 1.589 57.861 56.287 -0.023 0.000 0.930 95 K CB -0.454 32.043 32.500 -0.005 0.000 0.716 95 K HN 0.346 nan 8.250 nan 0.000 0.444 96 C N 0.756 120.033 119.300 -0.039 0.000 2.363 96 C HA -0.225 4.235 4.460 0.000 0.000 0.274 96 C C 2.678 177.627 174.990 -0.069 0.000 1.183 96 C CA 1.841 60.833 59.018 -0.044 0.000 1.771 96 C CB -0.924 26.792 27.740 -0.040 0.000 2.059 96 C HN 0.564 nan 8.230 nan 0.000 0.455 97 T N -0.459 114.042 114.554 -0.088 0.000 2.770 97 T HA -0.153 4.197 4.350 0.000 0.000 0.263 97 T C 1.728 176.313 174.700 -0.193 0.000 1.039 97 T CA 1.740 63.763 62.100 -0.128 0.000 1.142 97 T CB -0.584 68.204 68.868 -0.133 0.000 0.868 97 T HN 0.691 nan 8.240 nan 0.000 0.435 98 C N 2.105 121.291 119.300 -0.189 0.000 2.388 98 C HA -0.140 4.320 4.460 0.000 0.000 0.277 98 C C 2.676 177.422 174.990 -0.406 0.000 1.210 98 C CA 0.704 59.534 59.018 -0.314 0.000 1.743 98 C CB -1.604 26.057 27.740 -0.132 0.000 2.047 98 C HN 0.635 nan 8.230 nan 0.000 0.458 99 N N 1.077 119.686 118.700 -0.152 0.000 2.166 99 N HA -0.109 4.631 4.740 0.000 0.000 0.186 99 N C 1.908 177.376 175.510 -0.070 0.000 1.019 99 N CA 1.214 54.236 53.050 -0.046 0.000 0.856 99 N CB -0.234 38.250 38.487 -0.005 0.000 0.993 99 N HN 0.572 nan 8.380 nan 0.000 0.426 100 A N 0.567 123.327 122.820 -0.101 0.000 1.902 100 A HA -0.191 4.129 4.320 0.000 0.000 0.217 100 A C 2.544 180.069 177.584 -0.097 0.000 1.181 100 A CA 1.162 53.148 52.037 -0.084 0.000 0.623 100 A CB -1.131 17.826 19.000 -0.073 0.000 0.818 100 A HN 0.545 nan 8.150 nan 0.000 0.443 101 C N -0.765 118.443 119.300 -0.153 0.000 2.446 101 C HA -0.073 4.387 4.460 0.000 0.000 0.277 101 C C 2.561 177.571 174.990 0.033 0.000 1.275 101 C CA 1.316 60.287 59.018 -0.079 0.000 1.727 101 C CB -1.608 25.986 27.740 -0.243 0.000 2.010 101 C HN 0.752 nan 8.230 nan 0.000 0.486 102 H N -0.357 118.728 119.070 0.025 0.000 2.319 102 H HA -0.214 4.342 4.556 0.000 0.000 0.299 102 H C 2.292 177.617 175.328 -0.005 0.000 1.092 102 H CA 1.982 58.053 56.048 0.037 0.000 1.302 102 H CB -0.221 29.556 29.762 0.025 0.000 1.373 102 H HN 0.554 nan 8.280 nan 0.000 0.497 103 Q N 1.108 120.952 119.800 0.074 0.000 2.181 103 Q HA -0.141 4.199 4.340 0.000 0.000 0.205 103 Q C 1.775 177.720 176.000 -0.092 0.000 0.980 103 Q CA 1.504 57.303 55.803 -0.006 0.000 0.862 103 Q CB 0.227 28.949 28.738 -0.026 0.000 0.905 103 Q HN 0.361 nan 8.270 nan 0.000 0.429 104 K N -1.426 118.851 120.400 -0.203 0.000 2.128 104 K HA -0.044 4.276 4.320 0.000 0.000 0.202 104 K C 0.908 177.182 176.600 -0.543 0.000 1.050 104 K CA 1.077 57.051 56.287 -0.522 0.000 0.966 104 K CB 0.308 32.218 32.500 -0.982 0.000 0.759 104 K HN 0.322 nan 8.250 nan 0.000 0.454 105 Y N -0.622 119.734 120.300 0.092 0.000 2.471 105 Y HA 0.219 4.769 4.550 0.000 0.000 0.249 105 Y C 1.061 177.016 175.900 0.093 0.000 1.116 105 Y CA -0.704 57.452 58.100 0.092 0.000 1.240 105 Y CB 0.780 39.342 38.460 0.171 0.000 1.251 105 Y HN -0.159 nan 8.280 nan 0.000 0.527 106 R N 0.000 120.632 120.500 0.220 0.000 2.786 106 R HA 0.000 4.340 4.340 0.000 0.000 0.208 106 R CA 0.000 56.191 56.100 0.151 0.000 0.921 106 R CB 0.000 30.371 30.300 0.119 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535