REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3de8_1_D DATA FIRST_RESID 1 DATA SEQUENCE ADLEDNMETL NDNLKVIEKA DNAAQVKDAL TKMRAAALDA QKATPPKLED DATA SEQUENCE KSPDSPEMHD FRHGFDILVG QIHDALHLAN EGKVKEAQAA AEQLKTTCNA DATA SEQUENCE CHQKYR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.575 177.584 -0.015 0.000 1.274 1 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 1 A CB 0.000 18.994 19.000 -0.009 0.000 0.831 2 D N 0.542 120.939 120.400 -0.005 0.000 2.384 2 D HA 0.323 4.960 4.640 -0.005 0.000 0.244 2 D C 1.246 177.553 176.300 0.011 0.000 1.251 2 D CA -0.505 53.496 54.000 0.001 0.000 0.961 2 D CB 0.399 41.204 40.800 0.007 0.000 1.116 2 D HN 0.379 nan 8.370 nan 0.000 0.484 3 L N -0.517 120.723 121.223 0.028 0.000 2.012 3 L HA -0.210 4.127 4.340 -0.005 0.000 0.210 3 L C 2.141 179.057 176.870 0.077 0.000 1.073 3 L CA 1.817 56.695 54.840 0.063 0.000 0.748 3 L CB -0.369 41.754 42.059 0.106 0.000 0.891 3 L HN 0.522 nan 8.230 nan 0.000 0.431 4 E N -0.702 119.534 120.200 0.059 0.000 2.072 4 E HA -0.232 4.114 4.350 -0.005 0.000 0.191 4 E C 1.830 178.458 176.600 0.045 0.000 0.985 4 E CA 1.093 57.526 56.400 0.055 0.000 0.801 4 E CB -0.016 29.707 29.700 0.038 0.000 0.750 4 E HN 0.434 nan 8.360 nan 0.000 0.452 5 D N 0.561 120.980 120.400 0.032 0.000 2.117 5 D HA -0.123 4.514 4.640 -0.005 0.000 0.197 5 D C 1.675 177.992 176.300 0.029 0.000 0.987 5 D CA 0.782 54.797 54.000 0.024 0.000 0.829 5 D CB -0.009 40.799 40.800 0.014 0.000 0.961 5 D HN 0.066 nan 8.370 nan 0.000 0.460 6 N N 0.217 118.935 118.700 0.029 0.000 2.166 6 N HA -0.116 4.621 4.740 -0.005 0.000 0.186 6 N C 1.897 177.445 175.510 0.064 0.000 1.019 6 N CA 0.685 53.754 53.050 0.032 0.000 0.856 6 N CB -0.263 38.229 38.487 0.009 0.000 0.993 6 N HN 0.270 nan 8.380 nan 0.000 0.426 7 M N 1.053 120.707 119.600 0.089 0.000 2.159 7 M HA -0.057 4.419 4.480 -0.005 0.000 0.263 7 M C 1.662 178.012 176.300 0.084 0.000 1.063 7 M CA 1.114 56.484 55.300 0.118 0.000 1.110 7 M CB -0.740 31.946 32.600 0.143 0.000 1.374 7 M HN 0.095 nan 8.290 nan 0.000 0.411 8 E N -0.250 119.985 120.200 0.059 0.000 2.072 8 E HA -0.097 4.250 4.350 -0.005 0.000 0.191 8 E C 2.017 178.640 176.600 0.039 0.000 0.985 8 E CA 1.448 57.874 56.400 0.043 0.000 0.801 8 E CB -0.484 29.235 29.700 0.031 0.000 0.750 8 E HN 0.458 nan 8.360 nan 0.000 0.452 9 T N 2.144 116.720 114.554 0.036 0.000 2.720 9 T HA -0.152 4.195 4.350 -0.005 0.000 0.268 9 T C 1.861 176.583 174.700 0.036 0.000 1.037 9 T CA 0.775 62.893 62.100 0.030 0.000 1.144 9 T CB -0.181 68.702 68.868 0.024 0.000 0.864 9 T HN -0.013 nan 8.240 nan 0.000 0.444 10 L N 1.745 122.998 121.223 0.051 0.000 1.994 10 L HA -0.037 4.300 4.340 -0.005 0.000 0.208 10 L C 2.341 179.241 176.870 0.050 0.000 1.071 10 L CA 1.645 56.519 54.840 0.057 0.000 0.745 10 L CB -1.463 40.646 42.059 0.083 0.000 0.892 10 L HN 0.230 nan 8.230 nan 0.000 0.431 11 N N -0.434 118.300 118.700 0.057 0.000 2.120 11 N HA -0.187 4.549 4.740 -0.005 0.000 0.188 11 N C 1.480 177.011 175.510 0.034 0.000 1.024 11 N CA 1.389 54.469 53.050 0.049 0.000 0.852 11 N CB -0.036 38.483 38.487 0.053 0.000 1.003 11 N HN 0.279 nan 8.380 nan 0.000 0.424 12 D N -0.181 120.237 120.400 0.030 0.000 2.104 12 D HA -0.119 4.517 4.640 -0.005 0.000 0.194 12 D C 1.431 177.743 176.300 0.019 0.000 0.994 12 D CA 1.121 55.134 54.000 0.022 0.000 0.830 12 D CB -0.640 40.172 40.800 0.019 0.000 0.959 12 D HN 0.408 nan 8.370 nan 0.000 0.452 13 N N -0.142 118.570 118.700 0.020 0.000 2.309 13 N HA -0.086 4.651 4.740 -0.005 0.000 0.182 13 N C 1.570 177.089 175.510 0.016 0.000 1.018 13 N CA 0.120 53.180 53.050 0.016 0.000 0.876 13 N CB -0.017 38.479 38.487 0.016 0.000 0.972 13 N HN -0.010 nan 8.380 nan 0.000 0.434 14 L N 1.554 122.789 121.223 0.020 0.000 2.017 14 L HA -0.116 4.220 4.340 -0.005 0.000 0.208 14 L C 1.733 178.612 176.870 0.015 0.000 1.073 14 L CA 1.714 56.564 54.840 0.018 0.000 0.745 14 L CB -0.454 41.618 42.059 0.023 0.000 0.894 14 L HN 0.094 nan 8.230 nan 0.000 0.432 15 K N -1.449 118.960 120.400 0.016 0.000 2.097 15 K HA -0.123 4.193 4.320 -0.005 0.000 0.206 15 K C 1.974 178.580 176.600 0.010 0.000 1.049 15 K CA 1.322 57.617 56.287 0.013 0.000 0.933 15 K CB -0.348 32.160 32.500 0.014 0.000 0.717 15 K HN 0.177 nan 8.250 nan 0.000 0.442 16 V N 2.037 121.957 119.914 0.010 0.000 2.255 16 V HA -0.272 3.845 4.120 -0.005 0.000 0.247 16 V C 2.232 178.330 176.094 0.005 0.000 1.051 16 V CA 1.731 64.035 62.300 0.007 0.000 1.018 16 V CB -0.406 31.421 31.823 0.007 0.000 0.641 16 V HN 0.265 nan 8.190 nan 0.000 0.445 17 I N -0.020 120.554 120.570 0.006 0.000 2.163 17 I HA -0.272 3.894 4.170 -0.005 0.000 0.243 17 I C 2.641 178.761 176.117 0.004 0.000 1.085 17 I CA 1.984 63.287 61.300 0.004 0.000 1.347 17 I CB -0.376 37.627 38.000 0.004 0.000 1.044 17 I HN 0.344 nan 8.210 nan 0.000 0.408 18 E N 1.330 121.533 120.200 0.005 0.000 2.150 18 E HA -0.199 4.148 4.350 -0.005 0.000 0.193 18 E C 2.049 178.651 176.600 0.004 0.000 0.985 18 E CA 1.460 57.863 56.400 0.005 0.000 0.814 18 E CB -0.056 29.648 29.700 0.006 0.000 0.752 18 E HN 0.240 nan 8.360 nan 0.000 0.466 19 K N 0.045 120.447 120.400 0.004 0.000 2.097 19 K HA 0.057 4.373 4.320 -0.005 0.000 0.205 19 K C 0.743 177.344 176.600 0.003 0.000 1.050 19 K CA 0.633 56.922 56.287 0.004 0.000 0.938 19 K CB -0.190 32.312 32.500 0.004 0.000 0.718 19 K HN 0.164 nan 8.250 nan 0.000 0.442 20 A N 2.594 125.415 122.820 0.002 0.000 2.466 20 A HA -0.045 4.272 4.320 -0.005 0.000 0.238 20 A C 0.410 177.994 177.584 0.001 0.000 1.074 20 A CA 0.378 52.416 52.037 0.001 0.000 0.774 20 A CB 0.168 19.168 19.000 0.000 0.000 1.015 20 A HN 0.391 nan 8.150 nan 0.000 0.498 21 D N -0.163 120.237 120.400 0.000 0.000 2.431 21 D HA 0.042 4.679 4.640 -0.005 0.000 0.213 21 D C -0.237 176.063 176.300 -0.001 0.000 1.130 21 D CA -0.052 53.948 54.000 -0.000 0.000 0.834 21 D CB -0.115 40.685 40.800 0.000 0.000 0.985 21 D HN 0.545 nan 8.370 nan 0.000 0.504 22 N N -0.639 118.060 118.700 -0.001 0.000 2.331 22 N HA 0.343 5.079 4.740 -0.005 0.000 0.280 22 N C 0.457 175.965 175.510 -0.003 0.000 1.155 22 N CA -0.355 52.694 53.050 -0.002 0.000 0.822 22 N CB 1.810 40.296 38.487 -0.002 0.000 1.619 22 N HN -0.111 nan 8.380 nan 0.000 0.476 23 A N 1.591 124.409 122.820 -0.003 0.000 1.940 23 A HA -0.005 4.312 4.320 -0.005 0.000 0.219 23 A C 2.129 179.708 177.584 -0.007 0.000 1.176 23 A CA 2.208 54.242 52.037 -0.005 0.000 0.631 23 A CB -0.961 18.036 19.000 -0.005 0.000 0.814 23 A HN 0.894 nan 8.150 nan 0.000 0.446 24 A N -1.066 121.750 122.820 -0.006 0.000 1.933 24 A HA -0.203 4.113 4.320 -0.005 0.000 0.218 24 A C 2.161 179.741 177.584 -0.008 0.000 1.175 24 A CA 1.744 53.777 52.037 -0.008 0.000 0.628 24 A CB -0.491 18.505 19.000 -0.006 0.000 0.814 24 A HN 0.646 nan 8.150 nan 0.000 0.444 25 Q N -0.462 119.335 119.800 -0.005 0.000 2.123 25 Q HA -0.091 4.246 4.340 -0.005 0.000 0.199 25 Q C 1.979 177.976 176.000 -0.005 0.000 0.966 25 Q CA 1.539 57.340 55.803 -0.004 0.000 0.845 25 Q CB -0.139 28.597 28.738 -0.002 0.000 0.907 25 Q HN 0.443 nan 8.270 nan 0.000 0.439 26 V N 1.325 121.236 119.914 -0.006 0.000 2.343 26 V HA -0.290 3.827 4.120 -0.005 0.000 0.247 26 V C 2.317 178.405 176.094 -0.010 0.000 1.051 26 V CA 2.131 64.428 62.300 -0.006 0.000 1.036 26 V CB -0.597 31.223 31.823 -0.006 0.000 0.654 26 V HN 0.374 nan 8.190 nan 0.000 0.451 27 K N -0.016 120.375 120.400 -0.015 0.000 2.057 27 K HA -0.234 4.082 4.320 -0.005 0.000 0.207 27 K C 1.862 178.451 176.600 -0.019 0.000 1.049 27 K CA 1.952 58.225 56.287 -0.023 0.000 0.931 27 K CB -0.265 32.219 32.500 -0.027 0.000 0.714 27 K HN 0.416 nan 8.250 nan 0.000 0.440 28 D N 0.489 120.881 120.400 -0.013 0.000 2.123 28 D HA -0.168 4.469 4.640 -0.005 0.000 0.196 28 D C 1.782 178.079 176.300 -0.006 0.000 0.992 28 D CA 1.566 55.561 54.000 -0.010 0.000 0.833 28 D CB -0.229 40.567 40.800 -0.007 0.000 0.954 28 D HN 0.402 nan 8.370 nan 0.000 0.455 29 A N 0.418 123.235 122.820 -0.004 0.000 1.897 29 A HA -0.061 4.256 4.320 -0.005 0.000 0.215 29 A C 2.419 180.004 177.584 0.001 0.000 1.181 29 A CA 0.691 52.728 52.037 0.000 0.000 0.620 29 A CB -0.749 18.252 19.000 0.002 0.000 0.821 29 A HN 0.187 nan 8.150 nan 0.000 0.443 30 L N -0.385 120.837 121.223 -0.002 0.000 2.042 30 L HA -0.195 4.142 4.340 -0.005 0.000 0.210 30 L C 2.772 179.642 176.870 -0.000 0.000 1.076 30 L CA 1.798 56.638 54.840 -0.001 0.000 0.749 30 L CB -0.929 41.125 42.059 -0.008 0.000 0.893 30 L HN 0.359 nan 8.230 nan 0.000 0.432 31 T N -0.497 114.053 114.554 -0.007 0.000 2.720 31 T HA -0.210 4.137 4.350 -0.005 0.000 0.268 31 T C 1.854 176.554 174.700 -0.001 0.000 1.037 31 T CA 1.348 63.444 62.100 -0.007 0.000 1.144 31 T CB -0.126 68.734 68.868 -0.013 0.000 0.864 31 T HN 0.339 nan 8.240 nan 0.000 0.444 32 K N 0.554 120.955 120.400 0.000 0.000 2.148 32 K HA 0.124 4.441 4.320 -0.005 0.000 0.204 32 K C 2.366 178.971 176.600 0.009 0.000 1.050 32 K CA 0.939 57.227 56.287 0.003 0.000 0.942 32 K CB -0.198 32.304 32.500 0.004 0.000 0.724 32 K HN 0.353 nan 8.250 nan 0.000 0.446 33 M N 0.389 119.996 119.600 0.013 0.000 2.132 33 M HA -0.139 4.338 4.480 -0.005 0.000 0.263 33 M C 2.446 178.761 176.300 0.025 0.000 1.065 33 M CA 1.378 56.691 55.300 0.022 0.000 1.122 33 M CB -0.249 32.366 32.600 0.024 0.000 1.365 33 M HN 0.115 nan 8.290 nan 0.000 0.411 34 R N 0.908 121.420 120.500 0.020 0.000 2.083 34 R HA -0.167 4.170 4.340 -0.005 0.000 0.237 34 R C 2.100 178.404 176.300 0.007 0.000 1.137 34 R CA 1.919 58.032 56.100 0.020 0.000 0.951 34 R CB -0.381 29.931 30.300 0.020 0.000 0.851 34 R HN 0.335 nan 8.270 nan 0.000 0.434 35 A N 0.744 123.563 122.820 -0.000 0.000 1.940 35 A HA -0.108 4.209 4.320 -0.005 0.000 0.219 35 A C 2.378 179.952 177.584 -0.017 0.000 1.176 35 A CA 1.805 53.835 52.037 -0.011 0.000 0.631 35 A CB -0.716 18.278 19.000 -0.010 0.000 0.814 35 A HN 0.600 nan 8.150 nan 0.000 0.446 36 A N -0.328 122.489 122.820 -0.005 0.000 1.897 36 A HA 0.248 4.565 4.320 -0.005 0.000 0.215 36 A C 2.495 180.069 177.584 -0.016 0.000 1.181 36 A CA 1.842 53.876 52.037 -0.005 0.000 0.620 36 A CB -0.949 18.061 19.000 0.016 0.000 0.821 36 A HN 1.008 nan 8.150 nan 0.000 0.443 37 A N -0.201 122.626 122.820 0.012 0.000 1.902 37 A HA -0.024 4.293 4.320 -0.005 0.000 0.217 37 A C 2.151 179.679 177.584 -0.093 0.000 1.181 37 A CA 1.471 53.529 52.037 0.035 0.000 0.623 37 A CB -0.599 18.471 19.000 0.115 0.000 0.818 37 A HN 0.456 nan 8.150 nan 0.000 0.443 38 L N -0.834 120.349 121.223 -0.068 0.000 2.093 38 L HA -0.175 4.162 4.340 -0.005 0.000 0.208 38 L C 2.268 179.053 176.870 -0.142 0.000 1.085 38 L CA 1.698 56.478 54.840 -0.101 0.000 0.755 38 L CB -0.452 41.572 42.059 -0.059 0.000 0.904 38 L HN 0.427 nan 8.230 nan 0.000 0.435 39 D N -0.270 120.061 120.400 -0.116 0.000 2.224 39 D HA -0.119 4.517 4.640 -0.005 0.000 0.205 39 D C 2.052 178.251 176.300 -0.169 0.000 0.965 39 D CA 1.000 54.932 54.000 -0.112 0.000 0.852 39 D CB 0.251 41.011 40.800 -0.068 0.000 0.947 39 D HN 0.263 nan 8.370 nan 0.000 0.494 40 A N -0.241 122.422 122.820 -0.261 0.000 2.072 40 A HA -0.049 4.268 4.320 -0.005 0.000 0.216 40 A C 2.027 179.181 177.584 -0.716 0.000 1.156 40 A CA 0.638 52.437 52.037 -0.397 0.000 0.701 40 A CB -0.483 18.304 19.000 -0.355 0.000 0.816 40 A HN 0.277 nan 8.150 nan 0.000 0.458 41 Q N 0.630 119.947 119.800 -0.805 0.000 2.291 41 Q HA -0.222 4.115 4.340 -0.005 0.000 0.206 41 Q C 1.705 177.521 176.000 -0.308 0.000 0.976 41 Q CA 1.752 57.099 55.803 -0.760 0.000 0.875 41 Q CB -0.144 28.341 28.738 -0.421 0.000 0.927 41 Q HN 0.818 nan 8.270 nan 0.000 0.450 42 K N -0.745 119.528 120.400 -0.212 0.000 2.283 42 K HA 0.098 4.415 4.320 -0.005 0.000 0.202 42 K C 0.553 177.134 176.600 -0.033 0.000 1.048 42 K CA 0.763 56.993 56.287 -0.094 0.000 0.948 42 K CB -0.089 32.363 32.500 -0.080 0.000 0.742 42 K HN 0.069 nan 8.250 nan 0.000 0.458 43 A N 1.328 124.134 122.820 -0.023 0.000 2.351 43 A HA 0.267 4.584 4.320 -0.005 0.000 0.257 43 A C -0.381 177.266 177.584 0.105 0.000 1.087 43 A CA -0.391 51.673 52.037 0.044 0.000 0.798 43 A CB 0.434 19.467 19.000 0.054 0.000 1.033 43 A HN 0.254 nan 8.150 nan 0.000 0.488 44 T N 4.298 118.857 114.554 0.010 0.000 2.749 44 T HA 0.553 4.900 4.350 -0.005 0.000 0.287 44 T C -2.437 172.183 174.700 -0.134 0.000 0.970 44 T CA -0.703 61.341 62.100 -0.093 0.000 0.980 44 T CB 1.054 69.876 68.868 -0.076 0.000 0.924 44 T HN 0.602 nan 8.240 nan 0.000 0.456 45 P HA 0.326 nan 4.420 nan 0.000 0.281 45 P C -2.271 174.947 177.300 -0.137 0.000 1.249 45 P CA -1.922 61.056 63.100 -0.203 0.000 0.810 45 P CB 0.863 32.337 31.700 -0.376 0.000 1.008 46 P HA -0.199 nan 4.420 nan 0.000 0.217 46 P C 1.528 178.806 177.300 -0.036 0.000 1.158 46 P CA 2.049 65.130 63.100 -0.032 0.000 0.887 46 P CB 0.005 31.702 31.700 -0.004 0.000 0.792 47 K N -0.788 119.596 120.400 -0.027 0.000 2.283 47 K HA -0.028 4.289 4.320 -0.005 0.000 0.202 47 K C 1.143 177.732 176.600 -0.019 0.000 1.048 47 K CA 0.799 57.086 56.287 -0.000 0.000 0.948 47 K CB -0.255 32.275 32.500 0.051 0.000 0.742 47 K HN 0.166 nan 8.250 nan 0.000 0.458 48 L N -0.134 121.032 121.223 -0.095 0.000 2.965 48 L HA 0.177 4.514 4.340 -0.005 0.000 0.254 48 L C 0.976 177.781 176.870 -0.109 0.000 1.220 48 L CA -0.162 54.608 54.840 -0.118 0.000 1.023 48 L CB 0.399 42.312 42.059 -0.244 0.000 1.355 48 L HN 0.057 nan 8.230 nan 0.000 0.545 49 E N 1.129 121.282 120.200 -0.079 0.000 2.333 49 E HA -0.205 4.142 4.350 -0.005 0.000 0.198 49 E C 1.262 177.839 176.600 -0.038 0.000 1.007 49 E CA 1.315 57.680 56.400 -0.058 0.000 0.845 49 E CB 0.238 29.913 29.700 -0.042 0.000 0.766 49 E HN 0.601 nan 8.360 nan 0.000 0.507 50 D N 0.355 120.737 120.400 -0.029 0.000 2.289 50 D HA -0.070 4.566 4.640 -0.005 0.000 0.207 50 D C 0.483 176.774 176.300 -0.015 0.000 0.966 50 D CA 0.425 54.415 54.000 -0.017 0.000 0.868 50 D CB 0.054 40.849 40.800 -0.008 0.000 0.943 50 D HN -0.109 nan 8.370 nan 0.000 0.514 51 K N 1.307 121.693 120.400 -0.023 0.000 2.168 51 K HA 0.222 4.539 4.320 -0.005 0.000 0.258 51 K C 0.798 177.390 176.600 -0.014 0.000 1.010 51 K CA -0.276 56.002 56.287 -0.015 0.000 0.929 51 K CB 1.063 33.550 32.500 -0.022 0.000 0.998 51 K HN 0.210 nan 8.250 nan 0.000 0.479 52 S N 0.389 116.088 115.700 -0.001 0.000 2.632 52 S HA 0.231 4.697 4.470 -0.005 0.000 0.267 52 S C -1.856 172.751 174.600 0.012 0.000 1.276 52 S CA -1.079 57.124 58.200 0.005 0.000 0.998 52 S CB 1.023 64.229 63.200 0.011 0.000 0.953 52 S HN 0.255 nan 8.310 nan 0.000 0.547 53 P HA 0.050 nan 4.420 nan 0.000 0.221 53 P C 0.271 177.612 177.300 0.069 0.000 1.150 53 P CA 0.860 63.983 63.100 0.037 0.000 0.800 53 P CB -0.050 31.671 31.700 0.034 0.000 0.787 54 D N -0.767 119.669 120.400 0.060 0.000 2.317 54 D HA -0.037 4.600 4.640 -0.005 0.000 0.211 54 D C 0.790 177.135 176.300 0.075 0.000 0.966 54 D CA 0.512 54.555 54.000 0.073 0.000 0.876 54 D CB -0.661 40.164 40.800 0.042 0.000 0.927 54 D HN 0.208 nan 8.370 nan 0.000 0.519 55 S N 1.039 116.776 115.700 0.062 0.000 2.559 55 S HA 0.003 4.469 4.470 -0.005 0.000 0.282 55 S C -1.672 172.986 174.600 0.098 0.000 1.336 55 S CA -0.854 57.381 58.200 0.059 0.000 1.037 55 S CB 1.360 64.585 63.200 0.042 0.000 0.853 55 S HN -0.169 nan 8.310 nan 0.000 0.523 56 P HA -0.102 nan 4.420 nan 0.000 0.216 56 P C 1.078 178.486 177.300 0.179 0.000 1.150 56 P CA 1.374 64.548 63.100 0.124 0.000 0.843 56 P CB 0.028 31.781 31.700 0.088 0.000 0.787 57 E N -1.443 118.844 120.200 0.145 0.000 2.046 57 E HA -0.077 4.269 4.350 -0.005 0.000 0.190 57 E C 2.049 178.619 176.600 -0.051 0.000 0.982 57 E CA 1.145 57.625 56.400 0.133 0.000 0.800 57 E CB -0.852 28.943 29.700 0.158 0.000 0.756 57 E HN 0.123 nan 8.360 nan 0.000 0.449 58 M N 0.118 119.715 119.600 -0.005 0.000 2.229 58 M HA -0.131 4.346 4.480 -0.005 0.000 0.264 58 M C 2.252 178.639 176.300 0.145 0.000 1.063 58 M CA 1.363 56.678 55.300 0.026 0.000 1.114 58 M CB -0.828 31.784 32.600 0.020 0.000 1.387 58 M HN 0.310 nan 8.290 nan 0.000 0.420 59 H N -0.235 118.893 119.070 0.097 0.000 2.326 59 H HA -0.179 4.373 4.556 -0.006 0.000 0.301 59 H C 1.417 176.879 175.328 0.223 0.000 1.081 59 H CA 2.226 58.373 56.048 0.165 0.000 1.334 59 H CB -0.072 29.772 29.762 0.136 0.000 1.385 59 H HN 0.332 nan 8.280 nan 0.000 0.504 60 D N -0.365 120.144 120.400 0.182 0.000 2.144 60 D HA -0.173 4.464 4.640 -0.005 0.000 0.199 60 D C 2.236 178.591 176.300 0.092 0.000 0.984 60 D CA 0.888 54.978 54.000 0.150 0.000 0.834 60 D CB -0.463 40.506 40.800 0.282 0.000 0.955 60 D HN 0.296 nan 8.370 nan 0.000 0.465 61 F N 1.101 120.931 119.950 -0.201 0.000 2.075 61 F HA -0.050 4.474 4.527 -0.005 0.000 0.297 61 F C 2.419 178.200 175.800 -0.031 0.000 1.113 61 F CA 1.490 59.329 58.000 -0.268 0.000 1.218 61 F CB -0.292 38.434 39.000 -0.456 0.000 0.984 61 F HN -0.190 nan 8.300 nan 0.000 0.472 62 R N -0.777 119.749 120.500 0.044 0.000 2.091 62 R HA -0.191 4.145 4.340 -0.005 0.000 0.238 62 R C 2.378 178.597 176.300 -0.135 0.000 1.136 62 R CA 1.760 57.846 56.100 -0.023 0.000 0.959 62 R CB -0.605 29.672 30.300 -0.039 0.000 0.856 62 R HN 0.437 nan 8.270 nan 0.000 0.437 63 H N -1.301 117.659 119.070 -0.183 0.000 2.491 63 H HA -0.032 4.522 4.556 -0.004 0.000 0.290 63 H C 1.861 177.095 175.328 -0.158 0.000 1.050 63 H CA 1.186 57.130 56.048 -0.174 0.000 1.309 63 H CB 0.015 29.637 29.762 -0.233 0.000 1.392 63 H HN 0.441 nan 8.280 nan 0.000 0.554 64 G N 0.283 108.997 108.800 -0.143 0.000 2.440 64 G HA2 -0.241 3.715 3.960 -0.005 0.000 0.218 64 G HA3 -0.241 3.715 3.960 -0.005 0.000 0.218 64 G C 1.367 176.023 174.900 -0.408 0.000 1.154 64 G CA 0.471 45.380 45.100 -0.318 0.000 0.767 64 G HN 0.280 nan 8.290 nan 0.000 0.552 65 F N 1.084 120.886 119.950 -0.247 0.000 2.325 65 F HA 0.064 4.587 4.527 -0.006 0.000 0.299 65 F C 2.391 178.109 175.800 -0.136 0.000 1.090 65 F CA 0.897 58.776 58.000 -0.201 0.000 1.392 65 F CB 0.066 38.923 39.000 -0.239 0.000 1.053 65 F HN 0.037 nan 8.300 nan 0.000 0.521 66 D N 0.444 120.852 120.400 0.013 0.000 2.144 66 D HA -0.150 4.487 4.640 -0.005 0.000 0.199 66 D C 2.475 178.778 176.300 0.005 0.000 0.984 66 D CA 1.084 55.078 54.000 -0.010 0.000 0.834 66 D CB -0.151 40.620 40.800 -0.049 0.000 0.955 66 D HN 0.139 nan 8.370 nan 0.000 0.465 67 I N 0.646 121.209 120.570 -0.011 0.000 2.179 67 I HA -0.201 3.966 4.170 -0.005 0.000 0.242 67 I C 2.503 178.609 176.117 -0.018 0.000 1.088 67 I CA 0.607 61.898 61.300 -0.014 0.000 1.357 67 I CB -0.840 37.137 38.000 -0.039 0.000 1.051 67 I HN 0.046 nan 8.210 nan 0.000 0.409 68 L N 0.564 121.759 121.223 -0.046 0.000 2.017 68 L HA -0.163 4.174 4.340 -0.005 0.000 0.208 68 L C 2.506 179.391 176.870 0.024 0.000 1.073 68 L CA 1.609 56.432 54.840 -0.028 0.000 0.745 68 L CB -0.507 41.520 42.059 -0.053 0.000 0.894 68 L HN -0.051 nan 8.230 nan 0.000 0.432 69 V N -0.109 119.831 119.914 0.044 0.000 2.407 69 V HA -0.230 3.887 4.120 -0.005 0.000 0.248 69 V C 2.560 178.698 176.094 0.074 0.000 1.055 69 V CA 1.783 64.115 62.300 0.053 0.000 1.049 69 V CB -1.543 30.302 31.823 0.037 0.000 0.662 69 V HN 0.649 nan 8.190 nan 0.000 0.455 70 G N -1.268 107.571 108.800 0.063 0.000 2.408 70 G HA2 -0.242 3.715 3.960 -0.005 0.000 0.217 70 G HA3 -0.242 3.715 3.960 -0.005 0.000 0.217 70 G C 1.505 176.486 174.900 0.134 0.000 1.150 70 G CA 0.648 45.811 45.100 0.105 0.000 0.776 70 G HN 0.543 nan 8.290 nan 0.000 0.542 71 Q N -0.356 119.488 119.800 0.074 0.000 2.083 71 Q HA 0.074 4.411 4.340 -0.005 0.000 0.198 71 Q C 2.584 178.616 176.000 0.055 0.000 0.969 71 Q CA 0.714 56.548 55.803 0.052 0.000 0.838 71 Q CB -0.130 28.620 28.738 0.019 0.000 0.900 71 Q HN 0.501 nan 8.270 nan 0.000 0.436 72 I N 0.396 121.003 120.570 0.062 0.000 2.226 72 I HA -0.336 3.831 4.170 -0.005 0.000 0.245 72 I C 2.611 178.773 176.117 0.076 0.000 1.100 72 I CA 1.304 62.636 61.300 0.054 0.000 1.374 72 I CB -0.483 37.548 38.000 0.051 0.000 1.057 72 I HN 0.386 nan 8.210 nan 0.000 0.413 73 H N 1.173 120.259 119.070 0.027 0.000 2.319 73 H HA -0.227 4.330 4.556 0.002 0.000 0.297 73 H C 1.522 176.919 175.328 0.116 0.000 1.097 73 H CA 2.169 58.247 56.048 0.050 0.000 1.285 73 H CB 0.022 29.828 29.762 0.072 0.000 1.368 73 H HN 0.328 nan 8.280 nan 0.000 0.495 74 D N 0.535 120.894 120.400 -0.068 0.000 2.144 74 D HA -0.062 4.575 4.640 -0.005 0.000 0.200 74 D C 2.299 178.571 176.300 -0.048 0.000 0.978 74 D CA 1.047 54.984 54.000 -0.105 0.000 0.833 74 D CB -0.382 40.406 40.800 -0.020 0.000 0.961 74 D HN 0.511 nan 8.370 nan 0.000 0.470 75 A N 1.037 123.843 122.820 -0.023 0.000 1.877 75 A HA -0.151 4.166 4.320 -0.005 0.000 0.216 75 A C 2.190 179.755 177.584 -0.032 0.000 1.186 75 A CA 0.920 52.947 52.037 -0.017 0.000 0.620 75 A CB -0.778 18.219 19.000 -0.005 0.000 0.822 75 A HN 0.206 nan 8.150 nan 0.000 0.443 76 L N -0.648 120.540 121.223 -0.059 0.000 2.042 76 L HA -0.220 4.116 4.340 -0.005 0.000 0.210 76 L C 2.419 179.202 176.870 -0.146 0.000 1.076 76 L CA 2.187 56.966 54.840 -0.102 0.000 0.749 76 L CB -0.723 41.260 42.059 -0.126 0.000 0.893 76 L HN 0.520 nan 8.230 nan 0.000 0.432 77 H N -0.842 118.142 119.070 -0.143 0.000 2.387 77 H HA -0.098 4.452 4.556 -0.009 0.000 0.299 77 H C 2.295 177.575 175.328 -0.080 0.000 1.090 77 H CA 2.018 57.988 56.048 -0.130 0.000 1.332 77 H CB -0.095 29.543 29.762 -0.206 0.000 1.386 77 H HN 0.354 nan 8.280 nan 0.000 0.516 78 L N -0.010 121.240 121.223 0.045 0.000 2.046 78 L HA -0.132 4.205 4.340 -0.005 0.000 0.208 78 L C 2.943 179.815 176.870 0.004 0.000 1.077 78 L CA 0.969 55.820 54.840 0.017 0.000 0.747 78 L CB -0.457 41.604 42.059 0.003 0.000 0.896 78 L HN 0.183 nan 8.230 nan 0.000 0.432 79 A N 0.360 123.173 122.820 -0.010 0.000 1.902 79 A HA -0.246 4.071 4.320 -0.005 0.000 0.217 79 A C 2.019 179.593 177.584 -0.016 0.000 1.181 79 A CA 2.129 54.156 52.037 -0.016 0.000 0.623 79 A CB -0.918 18.068 19.000 -0.024 0.000 0.818 79 A HN 0.534 nan 8.150 nan 0.000 0.443 80 N N -0.489 118.195 118.700 -0.027 0.000 2.192 80 N HA -0.191 4.545 4.740 -0.005 0.000 0.188 80 N C 1.304 176.817 175.510 0.005 0.000 1.013 80 N CA 1.420 54.458 53.050 -0.020 0.000 0.863 80 N CB -0.153 38.316 38.487 -0.031 0.000 0.990 80 N HN 0.630 nan 8.380 nan 0.000 0.430 81 E N -0.547 119.663 120.200 0.016 0.000 2.489 81 E HA 0.082 4.429 4.350 -0.005 0.000 0.193 81 E C 0.832 177.436 176.600 0.007 0.000 1.057 81 E CA 0.036 56.446 56.400 0.016 0.000 0.866 81 E CB 0.334 30.047 29.700 0.021 0.000 0.916 81 E HN 0.416 nan 8.360 nan 0.000 0.500 82 G N 2.021 110.822 108.800 0.003 0.000 2.143 82 G HA2 -0.334 3.623 3.960 -0.005 0.000 0.248 82 G HA3 -0.334 3.623 3.960 -0.005 0.000 0.248 82 G C 0.025 174.925 174.900 -0.000 0.000 0.991 82 G CA 0.030 45.130 45.100 0.000 0.000 0.689 82 G HN 0.185 nan 8.290 nan 0.000 0.522 83 K N 0.654 121.054 120.400 0.000 0.000 2.142 83 K HA 0.455 4.772 4.320 -0.005 0.000 0.250 83 K C 1.506 178.105 176.600 -0.002 0.000 1.148 83 K CA -0.100 56.187 56.287 -0.000 0.000 1.040 83 K CB 1.497 33.997 32.500 0.000 0.000 1.569 83 K HN 0.135 nan 8.250 nan 0.000 0.361 84 V N 2.635 122.548 119.914 -0.002 0.000 2.295 84 V HA -0.260 3.857 4.120 -0.005 0.000 0.246 84 V C 1.815 177.908 176.094 -0.002 0.000 1.049 84 V CA 1.827 64.126 62.300 -0.002 0.000 1.024 84 V CB -0.006 31.816 31.823 -0.002 0.000 0.648 84 V HN 0.610 nan 8.190 nan 0.000 0.447 85 K N -0.153 120.246 120.400 -0.002 0.000 2.026 85 K HA -0.126 4.191 4.320 -0.005 0.000 0.208 85 K C 2.078 178.676 176.600 -0.002 0.000 1.048 85 K CA 1.580 57.866 56.287 -0.002 0.000 0.929 85 K CB -0.649 31.850 32.500 -0.001 0.000 0.713 85 K HN 0.520 nan 8.250 nan 0.000 0.439 86 E N 0.751 120.950 120.200 -0.002 0.000 2.077 86 E HA -0.130 4.217 4.350 -0.005 0.000 0.193 86 E C 2.009 178.607 176.600 -0.003 0.000 0.989 86 E CA 1.146 57.544 56.400 -0.003 0.000 0.800 86 E CB -0.189 29.509 29.700 -0.003 0.000 0.746 86 E HN 0.280 nan 8.360 nan 0.000 0.452 87 A N 1.205 124.023 122.820 -0.003 0.000 1.930 87 A HA -0.208 4.109 4.320 -0.005 0.000 0.217 87 A C 2.138 179.720 177.584 -0.003 0.000 1.175 87 A CA 1.381 53.415 52.037 -0.005 0.000 0.627 87 A CB -0.437 18.559 19.000 -0.007 0.000 0.815 87 A HN 0.194 nan 8.150 nan 0.000 0.443 88 Q N -0.686 119.113 119.800 -0.002 0.000 2.119 88 Q HA -0.042 4.295 4.340 -0.005 0.000 0.201 88 Q C 2.429 178.429 176.000 -0.001 0.000 0.972 88 Q CA 1.189 56.992 55.803 -0.001 0.000 0.847 88 Q CB -0.363 28.374 28.738 -0.000 0.000 0.903 88 Q HN 0.682 nan 8.270 nan 0.000 0.433 89 A N 1.201 124.020 122.820 -0.001 0.000 1.883 89 A HA -0.190 4.127 4.320 -0.005 0.000 0.217 89 A C 2.308 179.891 177.584 -0.002 0.000 1.186 89 A CA 1.741 53.777 52.037 -0.002 0.000 0.624 89 A CB -0.949 18.050 19.000 -0.002 0.000 0.822 89 A HN 0.412 nan 8.150 nan 0.000 0.444 90 A N -0.207 122.611 122.820 -0.003 0.000 1.908 90 A HA 0.113 4.429 4.320 -0.005 0.000 0.218 90 A C 2.519 180.102 177.584 -0.002 0.000 1.181 90 A CA 2.301 54.337 52.037 -0.003 0.000 0.627 90 A CB -1.064 17.934 19.000 -0.003 0.000 0.818 90 A HN 1.124 nan 8.150 nan 0.000 0.445 91 A N 0.760 123.580 122.820 -0.001 0.000 1.902 91 A HA -0.197 4.120 4.320 -0.005 0.000 0.217 91 A C 1.986 179.571 177.584 0.001 0.000 1.181 91 A CA 1.759 53.797 52.037 0.001 0.000 0.623 91 A CB -0.650 18.352 19.000 0.002 0.000 0.818 91 A HN 0.800 nan 8.150 nan 0.000 0.443 92 E N -0.449 119.751 120.200 0.001 0.000 2.274 92 E HA -0.198 4.149 4.350 -0.005 0.000 0.194 92 E C 1.744 178.343 176.600 -0.002 0.000 0.996 92 E CA 1.069 57.470 56.400 0.001 0.000 0.840 92 E CB -0.361 29.341 29.700 0.002 0.000 0.772 92 E HN 0.751 nan 8.360 nan 0.000 0.491 93 Q N 0.669 120.466 119.800 -0.005 0.000 2.369 93 Q HA 0.038 4.375 4.340 -0.005 0.000 0.206 93 Q C 2.200 178.192 176.000 -0.014 0.000 0.963 93 Q CA 0.547 56.345 55.803 -0.008 0.000 0.894 93 Q CB -0.045 28.689 28.738 -0.007 0.000 0.965 93 Q HN 0.350 nan 8.270 nan 0.000 0.475 94 L N 0.665 121.880 121.223 -0.013 0.000 2.129 94 L HA -0.266 4.071 4.340 -0.005 0.000 0.212 94 L C 2.047 178.896 176.870 -0.036 0.000 1.087 94 L CA 1.332 56.159 54.840 -0.022 0.000 0.757 94 L CB -0.428 41.623 42.059 -0.012 0.000 0.896 94 L HN 0.183 nan 8.230 nan 0.000 0.434 95 K N -0.640 119.745 120.400 -0.024 0.000 2.211 95 K HA -0.146 4.171 4.320 -0.005 0.000 0.204 95 K C 2.013 178.587 176.600 -0.045 0.000 1.047 95 K CA 1.665 57.937 56.287 -0.025 0.000 0.935 95 K CB -0.326 32.172 32.500 -0.002 0.000 0.728 95 K HN 0.332 nan 8.250 nan 0.000 0.452 96 T N 0.682 115.211 114.554 -0.041 0.000 2.788 96 T HA -0.117 4.230 4.350 -0.005 0.000 0.268 96 T C 1.902 176.556 174.700 -0.077 0.000 1.044 96 T CA 1.748 63.821 62.100 -0.046 0.000 1.139 96 T CB -0.255 68.594 68.868 -0.033 0.000 0.867 96 T HN 0.285 nan 8.240 nan 0.000 0.454 97 T N 1.316 115.815 114.554 -0.092 0.000 2.812 97 T HA -0.082 4.264 4.350 -0.005 0.000 0.264 97 T C 2.372 176.939 174.700 -0.222 0.000 1.042 97 T CA 1.055 63.073 62.100 -0.136 0.000 1.140 97 T CB -0.685 68.110 68.868 -0.122 0.000 0.870 97 T HN 0.465 nan 8.240 nan 0.000 0.445 98 C N 2.127 121.293 119.300 -0.224 0.000 2.388 98 C HA -0.137 4.320 4.460 -0.005 0.000 0.277 98 C C 2.639 177.295 174.990 -0.557 0.000 1.210 98 C CA 0.813 59.604 59.018 -0.379 0.000 1.743 98 C CB -1.555 26.073 27.740 -0.187 0.000 2.047 98 C HN 0.655 nan 8.230 nan 0.000 0.458 99 N N 1.199 119.760 118.700 -0.231 0.000 2.188 99 N HA -0.065 4.672 4.740 -0.005 0.000 0.184 99 N C 1.895 177.353 175.510 -0.087 0.000 1.018 99 N CA 1.114 54.110 53.050 -0.091 0.000 0.858 99 N CB -0.245 38.238 38.487 -0.008 0.000 0.989 99 N HN 0.551 nan 8.380 nan 0.000 0.426 100 A N 0.621 123.374 122.820 -0.111 0.000 1.902 100 A HA -0.200 4.116 4.320 -0.005 0.000 0.217 100 A C 2.515 180.047 177.584 -0.087 0.000 1.181 100 A CA 1.165 53.151 52.037 -0.084 0.000 0.623 100 A CB -1.147 17.806 19.000 -0.077 0.000 0.818 100 A HN 0.547 nan 8.150 nan 0.000 0.443 101 C N -0.840 118.383 119.300 -0.128 0.000 2.453 101 C HA -0.071 4.386 4.460 -0.005 0.000 0.277 101 C C 2.544 177.587 174.990 0.088 0.000 1.262 101 C CA 1.323 60.325 59.018 -0.026 0.000 1.718 101 C CB -1.581 26.061 27.740 -0.165 0.000 2.031 101 C HN 0.758 nan 8.230 nan 0.000 0.480 102 H N -0.139 118.955 119.070 0.041 0.000 2.319 102 H HA -0.223 4.330 4.556 -0.005 0.000 0.297 102 H C 2.362 177.690 175.328 -0.000 0.000 1.097 102 H CA 2.083 58.160 56.048 0.047 0.000 1.285 102 H CB -0.235 29.545 29.762 0.031 0.000 1.368 102 H HN 0.588 nan 8.280 nan 0.000 0.495 103 Q N 0.415 120.265 119.800 0.083 0.000 2.197 103 Q HA -0.151 4.186 4.340 -0.005 0.000 0.207 103 Q C 1.791 177.736 176.000 -0.091 0.000 0.984 103 Q CA 1.494 57.294 55.803 -0.004 0.000 0.869 103 Q CB 0.176 28.898 28.738 -0.027 0.000 0.906 103 Q HN 0.485 nan 8.270 nan 0.000 0.426 104 K N -1.680 118.596 120.400 -0.205 0.000 2.313 104 K HA 0.043 4.359 4.320 -0.005 0.000 0.197 104 K C 0.616 176.855 176.600 -0.602 0.000 1.061 104 K CA 0.676 56.641 56.287 -0.537 0.000 0.980 104 K CB 0.588 32.527 32.500 -0.935 0.000 0.888 104 K HN 0.226 nan 8.250 nan 0.000 0.502 105 Y N -0.066 120.308 120.300 0.124 0.000 2.610 105 Y HA 0.254 4.802 4.550 -0.004 0.000 0.254 105 Y C 0.781 176.750 175.900 0.115 0.000 1.110 105 Y CA -0.790 57.383 58.100 0.121 0.000 1.238 105 Y CB 0.862 39.451 38.460 0.215 0.000 1.322 105 Y HN -0.134 nan 8.280 nan 0.000 0.547 106 R N 0.000 120.638 120.500 0.230 0.000 2.786 106 R HA 0.000 4.337 4.340 -0.005 0.000 0.208 106 R CA 0.000 56.192 56.100 0.154 0.000 0.921 106 R CB 0.000 30.372 30.300 0.121 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535