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 3hnk_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADLEDNMETL NDNLKVIEKA DNAAQVKDAL TKMAAAAADA WSATPPKLED DATA SEQUENCE KSPDSPEMHD FRHGFWILIG 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 0.000 177.596 177.584 0.019 0.000 1.274 1 A CA 0.000 52.046 52.037 0.015 0.000 0.836 1 A CB 0.000 19.010 19.000 0.017 0.000 0.831 2 D N 0.128 120.543 120.400 0.025 0.000 2.411 2 D HA 0.353 4.983 4.640 -0.017 0.000 0.251 2 D C 1.265 177.596 176.300 0.052 0.000 1.201 2 D CA -0.518 53.503 54.000 0.035 0.000 0.996 2 D CB 0.323 41.142 40.800 0.032 0.000 1.101 2 D HN 0.419 nan 8.370 nan 0.000 0.504 3 L N -0.326 120.942 121.223 0.075 0.000 2.013 3 L HA -0.233 4.097 4.340 -0.017 0.000 0.212 3 L C 2.209 179.147 176.870 0.113 0.000 1.073 3 L CA 1.834 56.746 54.840 0.121 0.000 0.753 3 L CB -0.323 41.836 42.059 0.167 0.000 0.890 3 L HN 0.515 nan 8.230 nan 0.000 0.432 4 E N -0.441 119.809 120.200 0.085 0.000 2.077 4 E HA -0.242 4.098 4.350 -0.017 0.000 0.193 4 E C 1.712 178.347 176.600 0.057 0.000 0.989 4 E CA 1.433 57.874 56.400 0.068 0.000 0.800 4 E CB -0.066 29.663 29.700 0.048 0.000 0.746 4 E HN 0.536 nan 8.360 nan 0.000 0.452 5 D N 0.611 121.040 120.400 0.048 0.000 2.097 5 D HA -0.122 4.507 4.640 -0.017 0.000 0.195 5 D C 1.676 178.002 176.300 0.044 0.000 0.989 5 D CA 0.758 54.781 54.000 0.038 0.000 0.827 5 D CB -0.390 40.428 40.800 0.030 0.000 0.966 5 D HN 0.061 nan 8.370 nan 0.000 0.456 6 N N 0.097 118.828 118.700 0.051 0.000 2.149 6 N HA -0.120 4.610 4.740 -0.017 0.000 0.188 6 N C 1.722 177.278 175.510 0.077 0.000 1.019 6 N CA 0.776 53.858 53.050 0.054 0.000 0.857 6 N CB -0.165 38.350 38.487 0.047 0.000 0.997 6 N HN 0.204 nan 8.380 nan 0.000 0.426 7 M N 0.995 120.655 119.600 0.101 0.000 2.200 7 M HA -0.018 4.451 4.480 -0.017 0.000 0.265 7 M C 1.684 178.030 176.300 0.076 0.000 1.066 7 M CA 1.032 56.402 55.300 0.116 0.000 1.127 7 M CB -0.763 31.920 32.600 0.138 0.000 1.379 7 M HN 0.102 nan 8.290 nan 0.000 0.420 8 E N -0.219 120.014 120.200 0.055 0.000 2.077 8 E HA -0.112 4.228 4.350 -0.017 0.000 0.193 8 E C 2.006 178.626 176.600 0.033 0.000 0.989 8 E CA 1.555 57.978 56.400 0.038 0.000 0.800 8 E CB -0.549 29.168 29.700 0.029 0.000 0.746 8 E HN 0.463 nan 8.360 nan 0.000 0.452 9 T N 2.215 116.789 114.554 0.034 0.000 2.708 9 T HA -0.136 4.204 4.350 -0.017 0.000 0.266 9 T C 1.913 176.628 174.700 0.025 0.000 1.037 9 T CA 0.753 62.868 62.100 0.026 0.000 1.146 9 T CB -0.221 68.661 68.868 0.024 0.000 0.865 9 T HN -0.019 nan 8.240 nan 0.000 0.435 10 L N 1.867 123.112 121.223 0.036 0.000 2.013 10 L HA -0.099 4.230 4.340 -0.017 0.000 0.212 10 L C 2.339 179.225 176.870 0.027 0.000 1.073 10 L CA 1.663 56.521 54.840 0.031 0.000 0.753 10 L CB -1.451 40.641 42.059 0.054 0.000 0.890 10 L HN 0.241 nan 8.230 nan 0.000 0.432 11 N N -0.521 118.202 118.700 0.037 0.000 2.106 11 N HA -0.165 4.565 4.740 -0.017 0.000 0.188 11 N C 1.474 176.995 175.510 0.018 0.000 1.029 11 N CA 1.280 54.348 53.050 0.031 0.000 0.848 11 N CB -0.068 38.442 38.487 0.037 0.000 1.007 11 N HN 0.261 nan 8.380 nan 0.000 0.423 12 D N 0.102 120.512 120.400 0.017 0.000 2.104 12 D HA -0.121 4.509 4.640 -0.017 0.000 0.194 12 D C 1.448 177.752 176.300 0.007 0.000 0.994 12 D CA 0.902 54.909 54.000 0.011 0.000 0.830 12 D CB -0.489 40.318 40.800 0.012 0.000 0.959 12 D HN 0.352 nan 8.370 nan 0.000 0.452 13 N N 0.232 118.936 118.700 0.007 0.000 2.331 13 N HA -0.093 4.636 4.740 -0.017 0.000 0.180 13 N C 1.843 177.351 175.510 -0.003 0.000 1.019 13 N CA 0.142 53.193 53.050 0.002 0.000 0.881 13 N CB -0.052 38.436 38.487 0.001 0.000 0.972 13 N HN 0.120 nan 8.380 nan 0.000 0.435 14 L N 2.136 123.357 121.223 -0.002 0.000 2.046 14 L HA -0.100 4.230 4.340 -0.017 0.000 0.208 14 L C 1.971 178.838 176.870 -0.005 0.000 1.077 14 L CA 1.675 56.511 54.840 -0.007 0.000 0.747 14 L CB -0.355 41.701 42.059 -0.005 0.000 0.896 14 L HN -0.023 nan 8.230 nan 0.000 0.432 15 K N -1.462 118.938 120.400 -0.001 0.000 2.057 15 K HA -0.111 4.199 4.320 -0.017 0.000 0.207 15 K C 1.951 178.550 176.600 -0.002 0.000 1.049 15 K CA 1.400 57.686 56.287 -0.001 0.000 0.931 15 K CB -0.324 32.177 32.500 0.002 0.000 0.714 15 K HN 0.199 nan 8.250 nan 0.000 0.440 16 V N 1.944 121.857 119.914 -0.002 0.000 2.287 16 V HA -0.274 3.836 4.120 -0.017 0.000 0.248 16 V C 2.189 178.280 176.094 -0.005 0.000 1.053 16 V CA 1.753 64.052 62.300 -0.003 0.000 1.027 16 V CB -0.422 31.400 31.823 -0.002 0.000 0.646 16 V HN 0.263 nan 8.190 nan 0.000 0.447 17 I N -0.183 120.383 120.570 -0.007 0.000 2.179 17 I HA -0.270 3.890 4.170 -0.017 0.000 0.242 17 I C 2.531 178.642 176.117 -0.010 0.000 1.088 17 I CA 1.752 63.046 61.300 -0.010 0.000 1.357 17 I CB -0.514 37.479 38.000 -0.013 0.000 1.051 17 I HN 0.362 nan 8.210 nan 0.000 0.409 18 E N 1.054 121.248 120.200 -0.009 0.000 2.130 18 E HA -0.263 4.076 4.350 -0.017 0.000 0.196 18 E C 1.611 178.206 176.600 -0.008 0.000 0.998 18 E CA 1.508 57.903 56.400 -0.009 0.000 0.806 18 E CB -0.110 29.586 29.700 -0.007 0.000 0.738 18 E HN 0.589 nan 8.360 nan 0.000 0.459 19 K N -0.302 120.094 120.400 -0.006 0.000 2.414 19 K HA 0.438 4.747 4.320 -0.017 0.000 0.204 19 K C 0.138 176.735 176.600 -0.006 0.000 1.026 19 K CA -0.170 56.113 56.287 -0.006 0.000 1.108 19 K CB 0.960 33.458 32.500 -0.004 0.000 0.855 19 K HN -0.073 nan 8.250 nan 0.000 0.517 20 A N 1.405 124.221 122.820 -0.007 0.000 2.386 20 A HA 0.120 4.430 4.320 -0.017 0.000 0.248 20 A C 0.049 177.629 177.584 -0.008 0.000 1.082 20 A CA -0.241 51.792 52.037 -0.007 0.000 0.789 20 A CB 0.329 19.324 19.000 -0.008 0.000 1.025 20 A HN 0.308 nan 8.150 nan 0.000 0.490 21 D N -0.433 119.963 120.400 -0.007 0.000 2.463 21 D HA 0.053 4.683 4.640 -0.017 0.000 0.237 21 D C 0.058 176.352 176.300 -0.009 0.000 1.013 21 D CA 0.943 54.938 54.000 -0.008 0.000 0.910 21 D CB 0.045 40.842 40.800 -0.006 0.000 1.080 21 D HN 0.781 nan 8.370 nan 0.000 0.498 22 N N -0.588 118.106 118.700 -0.009 0.000 2.453 22 N HA 0.482 5.211 4.740 -0.017 0.000 0.290 22 N C 0.493 175.995 175.510 -0.012 0.000 1.250 22 N CA -0.551 52.493 53.050 -0.011 0.000 0.815 22 N CB 1.417 39.898 38.487 -0.009 0.000 1.381 22 N HN -0.174 nan 8.380 nan 0.000 0.510 23 A N -0.035 122.776 122.820 -0.015 0.000 1.969 23 A HA 0.059 4.369 4.320 -0.017 0.000 0.218 23 A C 2.102 179.677 177.584 -0.014 0.000 1.169 23 A CA 1.700 53.727 52.037 -0.018 0.000 0.635 23 A CB -1.514 17.473 19.000 -0.023 0.000 0.810 23 A HN 0.832 nan 8.150 nan 0.000 0.445 24 A N -0.498 122.315 122.820 -0.011 0.000 1.902 24 A HA -0.233 4.077 4.320 -0.017 0.000 0.217 24 A C 2.116 179.697 177.584 -0.005 0.000 1.181 24 A CA 1.726 53.758 52.037 -0.007 0.000 0.623 24 A CB -0.575 18.421 19.000 -0.006 0.000 0.818 24 A HN 0.650 nan 8.150 nan 0.000 0.443 25 Q N -0.589 119.207 119.800 -0.006 0.000 2.084 25 Q HA -0.115 4.215 4.340 -0.017 0.000 0.202 25 Q C 2.152 178.148 176.000 -0.005 0.000 0.978 25 Q CA 1.726 57.526 55.803 -0.005 0.000 0.844 25 Q CB -0.333 28.402 28.738 -0.005 0.000 0.898 25 Q HN 0.513 nan 8.270 nan 0.000 0.426 26 V N 1.021 120.930 119.914 -0.008 0.000 2.323 26 V HA -0.232 3.878 4.120 -0.017 0.000 0.244 26 V C 2.129 178.219 176.094 -0.006 0.000 1.041 26 V CA 1.590 63.884 62.300 -0.009 0.000 1.025 26 V CB -0.463 31.353 31.823 -0.013 0.000 0.656 26 V HN 0.268 nan 8.190 nan 0.000 0.451 27 K N -0.024 120.373 120.400 -0.006 0.000 2.044 27 K HA -0.291 4.019 4.320 -0.017 0.000 0.210 27 K C 1.993 178.596 176.600 0.005 0.000 1.049 27 K CA 2.256 58.543 56.287 -0.000 0.000 0.927 27 K CB -0.335 32.164 32.500 -0.002 0.000 0.713 27 K HN 0.557 nan 8.250 nan 0.000 0.443 28 D N -0.065 120.336 120.400 0.003 0.000 2.097 28 D HA -0.130 4.500 4.640 -0.017 0.000 0.195 28 D C 1.684 177.987 176.300 0.004 0.000 0.989 28 D CA 1.489 55.492 54.000 0.005 0.000 0.827 28 D CB 0.027 40.828 40.800 0.003 0.000 0.966 28 D HN 0.219 nan 8.370 nan 0.000 0.456 29 A N -0.020 122.800 122.820 0.001 0.000 1.902 29 A HA -0.061 4.248 4.320 -0.017 0.000 0.217 29 A C 2.399 179.981 177.584 -0.003 0.000 1.181 29 A CA 1.079 53.115 52.037 -0.001 0.000 0.623 29 A CB -0.819 18.178 19.000 -0.004 0.000 0.818 29 A HN 0.373 nan 8.150 nan 0.000 0.443 30 L N -0.907 120.314 121.223 -0.003 0.000 2.093 30 L HA -0.126 4.204 4.340 -0.017 0.000 0.208 30 L C 2.746 179.619 176.870 0.004 0.000 1.085 30 L CA 1.548 56.384 54.840 -0.006 0.000 0.755 30 L CB -0.792 41.266 42.059 -0.002 0.000 0.904 30 L HN 0.319 nan 8.230 nan 0.000 0.435 31 T N -0.209 114.355 114.554 0.016 0.000 2.684 31 T HA -0.215 4.125 4.350 -0.017 0.000 0.267 31 T C 1.914 176.625 174.700 0.018 0.000 1.036 31 T CA 1.446 63.562 62.100 0.027 0.000 1.148 31 T CB -0.083 68.800 68.868 0.026 0.000 0.863 31 T HN 0.288 nan 8.240 nan 0.000 0.436 32 K N 0.517 120.924 120.400 0.010 0.000 2.097 32 K HA 0.088 4.398 4.320 -0.017 0.000 0.205 32 K C 2.396 178.996 176.600 0.001 0.000 1.050 32 K CA 1.081 57.372 56.287 0.008 0.000 0.938 32 K CB -0.195 32.309 32.500 0.007 0.000 0.718 32 K HN 0.333 nan 8.250 nan 0.000 0.442 33 M N 0.364 119.959 119.600 -0.008 0.000 2.117 33 M HA -0.165 4.305 4.480 -0.017 0.000 0.262 33 M C 2.459 178.733 176.300 -0.043 0.000 1.065 33 M CA 1.620 56.907 55.300 -0.022 0.000 1.114 33 M CB -0.400 32.179 32.600 -0.035 0.000 1.361 33 M HN 0.228 nan 8.290 nan 0.000 0.408 34 A N 0.467 123.258 122.820 -0.048 0.000 1.877 34 A HA -0.080 4.229 4.320 -0.017 0.000 0.216 34 A C 2.378 179.946 177.584 -0.027 0.000 1.186 34 A CA 2.003 53.993 52.037 -0.078 0.000 0.620 34 A CB -0.976 18.008 19.000 -0.026 0.000 0.822 34 A HN 0.500 nan 8.150 nan 0.000 0.443 35 A N -0.160 122.665 122.820 0.007 0.000 1.877 35 A HA 0.133 4.443 4.320 -0.017 0.000 0.216 35 A C 2.521 180.107 177.584 0.004 0.000 1.186 35 A CA 2.255 54.303 52.037 0.019 0.000 0.620 35 A CB -1.062 17.951 19.000 0.023 0.000 0.822 35 A HN 1.095 nan 8.150 nan 0.000 0.443 36 A N -0.346 122.473 122.820 -0.003 0.000 1.930 36 A HA 0.199 4.509 4.320 -0.017 0.000 0.217 36 A C 2.475 180.042 177.584 -0.028 0.000 1.175 36 A CA 2.006 54.041 52.037 -0.004 0.000 0.627 36 A CB -0.905 18.102 19.000 0.011 0.000 0.815 36 A HN 1.028 nan 8.150 nan 0.000 0.443 37 A N -0.188 122.609 122.820 -0.038 0.000 1.898 37 A HA 0.238 4.548 4.320 -0.017 0.000 0.216 37 A C 2.482 179.967 177.584 -0.164 0.000 1.181 37 A CA 1.814 53.808 52.037 -0.073 0.000 0.620 37 A CB -0.941 18.029 19.000 -0.050 0.000 0.819 37 A HN 0.998 nan 8.150 nan 0.000 0.442 38 A N -0.081 122.708 122.820 -0.050 0.000 1.902 38 A HA -0.206 4.104 4.320 -0.017 0.000 0.217 38 A C 1.869 179.490 177.584 0.062 0.000 1.181 38 A CA 2.157 54.247 52.037 0.088 0.000 0.623 38 A CB -0.626 18.447 19.000 0.122 0.000 0.818 38 A HN 0.482 nan 8.150 nan 0.000 0.443 39 D N -0.331 120.063 120.400 -0.010 0.000 2.144 39 D HA 0.018 4.648 4.640 -0.017 0.000 0.200 39 D C 1.929 178.182 176.300 -0.079 0.000 0.978 39 D CA 1.397 55.384 54.000 -0.022 0.000 0.833 39 D CB -0.159 40.633 40.800 -0.013 0.000 0.961 39 D HN 0.338 nan 8.370 nan 0.000 0.470 40 A N -0.480 122.213 122.820 -0.211 0.000 2.072 40 A HA -0.060 4.250 4.320 -0.017 0.000 0.216 40 A C 1.951 179.129 177.584 -0.678 0.000 1.156 40 A CA 0.396 52.197 52.037 -0.393 0.000 0.701 40 A CB -1.045 17.686 19.000 -0.448 0.000 0.816 40 A HN 0.406 nan 8.150 nan 0.000 0.458 41 W N 2.161 122.950 121.300 -0.853 0.000 2.305 41 W HA -0.253 4.400 4.660 -0.012 0.000 0.308 41 W C 2.348 178.747 176.519 -0.201 0.000 1.226 41 W CA 2.081 59.058 57.345 -0.613 0.000 1.253 41 W CB -0.724 28.584 29.460 -0.254 0.000 1.146 41 W HN 0.491 nan 8.180 nan 0.000 0.507 42 S N -0.450 115.287 115.700 0.062 0.000 2.603 42 S HA 0.376 4.836 4.470 -0.017 0.000 0.220 42 S C 0.897 175.542 174.600 0.075 0.000 0.967 42 S CA 0.205 58.417 58.200 0.019 0.000 0.920 42 S CB -0.570 62.606 63.200 -0.040 0.000 0.773 42 S HN 0.210 nan 8.310 nan 0.000 0.529 43 A N 1.624 124.521 122.820 0.128 0.000 2.371 43 A HA 0.553 4.863 4.320 -0.017 0.000 0.257 43 A C 0.244 177.917 177.584 0.147 0.000 1.089 43 A CA -0.301 51.820 52.037 0.141 0.000 0.794 43 A CB 0.139 19.233 19.000 0.157 0.000 1.029 43 A HN 0.326 nan 8.150 nan 0.000 0.488 44 T N 4.925 119.483 114.554 0.007 0.000 2.743 44 T HA 0.518 4.857 4.350 -0.017 0.000 0.292 44 T C -2.381 172.223 174.700 -0.160 0.000 0.972 44 T CA -0.745 61.273 62.100 -0.137 0.000 0.967 44 T CB 0.863 69.672 68.868 -0.098 0.000 0.926 44 T HN 0.607 nan 8.240 nan 0.000 0.459 45 P HA 0.269 nan 4.420 nan 0.000 0.274 45 P C -2.215 175.015 177.300 -0.117 0.000 1.231 45 P CA -1.722 61.265 63.100 -0.188 0.000 0.790 45 P CB 0.685 32.190 31.700 -0.324 0.000 0.951 46 P HA -0.183 nan 4.420 nan 0.000 0.216 46 P C 1.256 178.546 177.300 -0.016 0.000 1.157 46 P CA 2.003 65.095 63.100 -0.014 0.000 0.880 46 P CB -0.090 31.618 31.700 0.013 0.000 0.791 47 K N -1.021 119.380 120.400 0.001 0.000 2.442 47 K HA 0.029 4.339 4.320 -0.017 0.000 0.198 47 K C 1.365 177.966 176.600 0.002 0.000 1.042 47 K CA 0.835 57.139 56.287 0.028 0.000 0.958 47 K CB -0.200 32.355 32.500 0.092 0.000 0.766 47 K HN 0.315 nan 8.250 nan 0.000 0.474 48 L N -0.027 121.149 121.223 -0.079 0.000 2.959 48 L HA 0.148 4.478 4.340 -0.017 0.000 0.259 48 L C 1.367 178.175 176.870 -0.103 0.000 1.185 48 L CA -0.078 54.691 54.840 -0.118 0.000 0.998 48 L CB 0.192 42.086 42.059 -0.276 0.000 1.337 48 L HN 0.040 nan 8.230 nan 0.000 0.555 49 E N 0.717 120.873 120.200 -0.072 0.000 2.160 49 E HA -0.207 4.133 4.350 -0.017 0.000 0.195 49 E C 0.736 177.314 176.600 -0.036 0.000 0.991 49 E CA 1.132 57.500 56.400 -0.053 0.000 0.810 49 E CB 0.177 29.856 29.700 -0.034 0.000 0.742 49 E HN 0.454 nan 8.360 nan 0.000 0.466 50 D N 0.235 120.620 120.400 -0.025 0.000 2.340 50 D HA 0.007 4.637 4.640 -0.017 0.000 0.220 50 D C 0.112 176.405 176.300 -0.012 0.000 1.039 50 D CA 0.447 54.439 54.000 -0.013 0.000 0.866 50 D CB 0.361 41.159 40.800 -0.004 0.000 0.913 50 D HN -0.022 nan 8.370 nan 0.000 0.523 51 K N 0.730 121.117 120.400 -0.022 0.000 2.098 51 K HA 0.238 4.548 4.320 -0.017 0.000 0.261 51 K C 0.242 176.833 176.600 -0.015 0.000 0.987 51 K CA -0.458 55.820 56.287 -0.015 0.000 0.916 51 K CB 1.885 34.372 32.500 -0.022 0.000 1.039 51 K HN -0.147 nan 8.250 nan 0.000 0.455 52 S N 1.448 117.149 115.700 0.001 0.000 2.576 52 S HA 0.134 4.593 4.470 -0.017 0.000 0.276 52 S C -1.662 172.944 174.600 0.010 0.000 1.339 52 S CA -1.045 57.159 58.200 0.007 0.000 1.039 52 S CB 0.484 63.696 63.200 0.020 0.000 0.902 52 S HN 0.231 nan 8.310 nan 0.000 0.516 53 P HA -0.013 nan 4.420 nan 0.000 0.223 53 P C 0.074 177.385 177.300 0.018 0.000 1.144 53 P CA 1.015 64.111 63.100 -0.007 0.000 0.783 53 P CB 0.056 31.744 31.700 -0.020 0.000 0.771 54 D N -1.645 118.801 120.400 0.075 0.000 2.395 54 D HA 0.039 4.668 4.640 -0.017 0.000 0.213 54 D C 0.508 176.952 176.300 0.240 0.000 1.110 54 D CA 0.252 54.368 54.000 0.194 0.000 0.835 54 D CB 0.116 40.998 40.800 0.137 0.000 0.965 54 D HN 0.217 nan 8.370 nan 0.000 0.505 55 S N 1.222 117.015 115.700 0.156 0.000 2.576 55 S HA 0.094 4.554 4.470 -0.017 0.000 0.272 55 S C -1.661 173.038 174.600 0.166 0.000 1.352 55 S CA -0.835 57.432 58.200 0.113 0.000 1.021 55 S CB 1.554 64.792 63.200 0.064 0.000 0.887 55 S HN -0.216 nan 8.310 nan 0.000 0.542 56 P HA -0.107 nan 4.420 nan 0.000 0.216 56 P C 1.107 178.500 177.300 0.156 0.000 1.153 56 P CA 1.344 64.492 63.100 0.080 0.000 0.858 56 P CB -0.016 31.714 31.700 0.050 0.000 0.789 57 E N -1.279 119.000 120.200 0.133 0.000 2.051 57 E HA -0.149 4.191 4.350 -0.017 0.000 0.192 57 E C 2.019 178.620 176.600 0.001 0.000 0.991 57 E CA 1.316 57.780 56.400 0.107 0.000 0.799 57 E CB -0.798 28.942 29.700 0.066 0.000 0.748 57 E HN 0.136 nan 8.360 nan 0.000 0.449 58 M N -0.072 119.548 119.600 0.033 0.000 2.229 58 M HA -0.095 4.375 4.480 -0.017 0.000 0.264 58 M C 2.022 178.416 176.300 0.157 0.000 1.063 58 M CA 1.490 56.819 55.300 0.048 0.000 1.114 58 M CB -0.893 31.710 32.600 0.006 0.000 1.387 58 M HN 0.281 nan 8.290 nan 0.000 0.420 59 H N -0.607 118.528 119.070 0.109 0.000 2.321 59 H HA -0.168 4.378 4.556 -0.017 0.000 0.300 59 H C 1.679 177.123 175.328 0.192 0.000 1.087 59 H CA 1.880 58.007 56.048 0.132 0.000 1.319 59 H CB -0.118 29.686 29.762 0.069 0.000 1.379 59 H HN 0.345 nan 8.280 nan 0.000 0.501 60 D N 0.216 120.802 120.400 0.311 0.000 2.117 60 D HA -0.164 4.465 4.640 -0.017 0.000 0.197 60 D C 2.131 178.637 176.300 0.343 0.000 0.987 60 D CA 0.637 54.830 54.000 0.321 0.000 0.829 60 D CB -0.387 40.632 40.800 0.365 0.000 0.961 60 D HN 0.143 nan 8.370 nan 0.000 0.460 61 F N 1.253 121.237 119.950 0.057 0.000 2.102 61 F HA -0.078 4.441 4.527 -0.014 0.000 0.298 61 F C 2.379 178.306 175.800 0.211 0.000 1.105 61 F CA 1.552 59.553 58.000 0.001 0.000 1.239 61 F CB -0.117 38.769 39.000 -0.190 0.000 0.991 61 F HN -0.136 nan 8.300 nan 0.000 0.474 62 R N -1.123 119.628 120.500 0.418 0.000 2.092 62 R HA -0.191 4.139 4.340 -0.017 0.000 0.231 62 R C 2.421 179.013 176.300 0.487 0.000 1.119 62 R CA 1.334 57.762 56.100 0.547 0.000 0.970 62 R CB -0.947 29.656 30.300 0.504 0.000 0.864 62 R HN 0.486 nan 8.270 nan 0.000 0.440 63 H N 0.104 119.342 119.070 0.280 0.000 2.387 63 H HA -0.080 4.467 4.556 -0.015 0.000 0.299 63 H C 1.918 177.353 175.328 0.177 0.000 1.090 63 H CA 1.579 57.785 56.048 0.264 0.000 1.332 63 H CB 0.078 29.962 29.762 0.204 0.000 1.386 63 H HN 0.301 nan 8.280 nan 0.000 0.516 64 G N -0.192 108.600 108.800 -0.014 0.000 2.418 64 G HA2 -0.248 3.701 3.960 -0.017 0.000 0.217 64 G HA3 -0.248 3.701 3.960 -0.017 0.000 0.217 64 G C 1.543 176.158 174.900 -0.475 0.000 1.158 64 G CA 0.572 45.504 45.100 -0.280 0.000 0.771 64 G HN 0.370 nan 8.290 nan 0.000 0.545 65 F N -1.113 118.593 119.950 -0.406 0.000 2.206 65 F HA 0.078 4.592 4.527 -0.021 0.000 0.298 65 F C 2.369 177.667 175.800 -0.836 0.000 1.090 65 F CA 0.790 58.403 58.000 -0.644 0.000 1.323 65 F CB -0.193 38.333 39.000 -0.790 0.000 1.028 65 F HN 0.290 nan 8.300 nan 0.000 0.492 66 W N 1.354 122.230 121.300 -0.706 0.000 2.335 66 W HA -0.224 4.432 4.660 -0.007 0.000 0.311 66 W C 2.052 178.315 176.519 -0.427 0.000 1.213 66 W CA 1.577 58.562 57.345 -0.601 0.000 1.274 66 W CB -0.347 29.027 29.460 -0.143 0.000 1.148 66 W HN -0.118 nan 8.180 nan 0.000 0.498 67 I N 0.522 120.783 120.570 -0.515 0.000 2.127 67 I HA -0.292 3.867 4.170 -0.017 0.000 0.241 67 I C 2.425 178.210 176.117 -0.553 0.000 1.075 67 I CA 1.573 62.488 61.300 -0.642 0.000 1.334 67 I CB -1.714 36.052 38.000 -0.391 0.000 1.040 67 I HN 0.136 nan 8.210 nan 0.000 0.405 68 L N 1.012 121.963 121.223 -0.454 0.000 2.012 68 L HA -0.192 4.138 4.340 -0.017 0.000 0.210 68 L C 2.427 179.059 176.870 -0.397 0.000 1.073 68 L CA 1.815 56.430 54.840 -0.374 0.000 0.748 68 L CB -0.455 41.408 42.059 -0.327 0.000 0.891 68 L HN 0.089 nan 8.230 nan 0.000 0.431 69 I N -0.844 119.433 120.570 -0.488 0.000 2.226 69 I HA -0.228 3.931 4.170 -0.017 0.000 0.245 69 I C 2.458 178.212 176.117 -0.606 0.000 1.100 69 I CA 1.288 62.248 61.300 -0.567 0.000 1.374 69 I CB -1.036 36.610 38.000 -0.591 0.000 1.057 69 I HN 0.419 nan 8.210 nan 0.000 0.413 70 G N -0.092 108.372 108.800 -0.561 0.000 2.418 70 G HA2 -0.257 3.693 3.960 -0.017 0.000 0.217 70 G HA3 -0.257 3.693 3.960 -0.017 0.000 0.217 70 G C 1.577 176.305 174.900 -0.287 0.000 1.158 70 G CA 0.487 45.336 45.100 -0.418 0.000 0.771 70 G HN 0.393 nan 8.290 nan 0.000 0.545 71 Q N -0.299 119.311 119.800 -0.317 0.000 2.084 71 Q HA 0.008 4.338 4.340 -0.017 0.000 0.202 71 Q C 2.630 178.532 176.000 -0.162 0.000 0.978 71 Q CA 0.984 56.659 55.803 -0.213 0.000 0.844 71 Q CB -0.192 28.418 28.738 -0.213 0.000 0.898 71 Q HN 0.527 nan 8.270 nan 0.000 0.426 72 I N -0.139 120.302 120.570 -0.216 0.000 2.163 72 I HA -0.322 3.837 4.170 -0.017 0.000 0.243 72 I C 1.993 178.057 176.117 -0.088 0.000 1.085 72 I CA 1.479 62.675 61.300 -0.172 0.000 1.347 72 I CB -0.308 37.552 38.000 -0.233 0.000 1.044 72 I HN 0.303 nan 8.210 nan 0.000 0.408 73 H N 0.178 119.193 119.070 -0.091 0.000 2.319 73 H HA -0.197 4.345 4.556 -0.023 0.000 0.299 73 H C 1.850 177.162 175.328 -0.027 0.000 1.092 73 H CA 1.416 57.429 56.048 -0.058 0.000 1.302 73 H CB 0.024 29.738 29.762 -0.078 0.000 1.373 73 H HN 0.300 nan 8.280 nan 0.000 0.497 74 D N 0.231 120.674 120.400 0.072 0.000 2.144 74 D HA -0.107 4.523 4.640 -0.017 0.000 0.199 74 D C 2.255 178.602 176.300 0.077 0.000 0.984 74 D CA 1.080 55.112 54.000 0.054 0.000 0.834 74 D CB -0.402 40.393 40.800 -0.009 0.000 0.955 74 D HN 0.413 nan 8.370 nan 0.000 0.465 75 A N 0.614 123.450 122.820 0.027 0.000 1.902 75 A HA -0.131 4.178 4.320 -0.017 0.000 0.217 75 A C 2.115 179.719 177.584 0.032 0.000 1.181 75 A CA 0.958 53.003 52.037 0.014 0.000 0.623 75 A CB -0.707 18.282 19.000 -0.019 0.000 0.818 75 A HN 0.244 nan 8.150 nan 0.000 0.443 76 L N -0.597 120.659 121.223 0.055 0.000 2.046 76 L HA -0.173 4.157 4.340 -0.017 0.000 0.208 76 L C 2.318 179.232 176.870 0.073 0.000 1.077 76 L CA 2.867 57.744 54.840 0.062 0.000 0.747 76 L CB -0.992 41.123 42.059 0.093 0.000 0.896 76 L HN 0.645 nan 8.230 nan 0.000 0.432 77 H N -0.668 118.408 119.070 0.010 0.000 2.319 77 H HA -0.209 4.341 4.556 -0.010 0.000 0.297 77 H C 2.065 177.390 175.328 -0.005 0.000 1.097 77 H CA 2.590 58.637 56.048 -0.002 0.000 1.285 77 H CB -0.357 29.402 29.762 -0.005 0.000 1.368 77 H HN 0.402 nan 8.280 nan 0.000 0.495 78 L N -0.373 120.797 121.223 -0.087 0.000 2.046 78 L HA -0.157 4.172 4.340 -0.017 0.000 0.208 78 L C 2.915 179.714 176.870 -0.117 0.000 1.077 78 L CA 1.095 55.850 54.840 -0.141 0.000 0.747 78 L CB -0.720 41.314 42.059 -0.042 0.000 0.896 78 L HN 0.461 nan 8.230 nan 0.000 0.432 79 A N 0.273 123.055 122.820 -0.064 0.000 1.902 79 A HA -0.245 4.064 4.320 -0.017 0.000 0.217 79 A C 2.015 179.564 177.584 -0.058 0.000 1.181 79 A CA 2.141 54.150 52.037 -0.047 0.000 0.623 79 A CB -0.894 18.093 19.000 -0.022 0.000 0.818 79 A HN 0.533 nan 8.150 nan 0.000 0.443 80 N N -0.302 118.358 118.700 -0.068 0.000 2.205 80 N HA -0.143 4.587 4.740 -0.017 0.000 0.186 80 N C 0.874 176.328 175.510 -0.094 0.000 1.015 80 N CA 1.196 54.208 53.050 -0.065 0.000 0.862 80 N CB -0.050 38.406 38.487 -0.053 0.000 0.986 80 N HN 0.391 nan 8.380 nan 0.000 0.429 81 E N -0.330 119.777 120.200 -0.156 0.000 2.465 81 E HA 0.084 4.424 4.350 -0.017 0.000 0.191 81 E C 1.053 177.597 176.600 -0.093 0.000 1.053 81 E CA 0.055 56.367 56.400 -0.148 0.000 0.869 81 E CB 0.299 29.855 29.700 -0.240 0.000 0.977 81 E HN 0.429 nan 8.360 nan 0.000 0.483 82 G N 2.055 110.811 108.800 -0.073 0.000 2.148 82 G HA2 -0.254 3.695 3.960 -0.017 0.000 0.254 82 G HA3 -0.254 3.695 3.960 -0.017 0.000 0.254 82 G C 0.289 175.161 174.900 -0.047 0.000 0.981 82 G CA -0.019 45.052 45.100 -0.050 0.000 0.670 82 G HN 0.038 nan 8.290 nan 0.000 0.528 83 K N 1.372 121.736 120.400 -0.060 0.000 2.187 83 K HA 0.455 4.764 4.320 -0.017 0.000 0.242 83 K C 1.707 178.285 176.600 -0.038 0.000 1.179 83 K CA -0.055 56.202 56.287 -0.049 0.000 1.097 83 K CB 0.819 33.283 32.500 -0.059 0.000 1.634 83 K HN 0.202 nan 8.250 nan 0.000 0.335 84 V N 1.634 121.531 119.914 -0.030 0.000 2.244 84 V HA -0.256 3.853 4.120 -0.017 0.000 0.244 84 V C 2.194 178.276 176.094 -0.021 0.000 1.042 84 V CA 1.476 63.762 62.300 -0.024 0.000 1.006 84 V CB -0.176 31.635 31.823 -0.019 0.000 0.641 84 V HN 0.527 nan 8.190 nan 0.000 0.446 85 K N 0.534 120.923 120.400 -0.019 0.000 2.063 85 K HA -0.187 4.122 4.320 -0.017 0.000 0.208 85 K C 2.105 178.695 176.600 -0.017 0.000 1.048 85 K CA 1.665 57.943 56.287 -0.016 0.000 0.928 85 K CB -0.554 31.937 32.500 -0.014 0.000 0.713 85 K HN 0.706 nan 8.250 nan 0.000 0.442 86 E N 0.779 120.968 120.200 -0.019 0.000 2.150 86 E HA -0.099 4.241 4.350 -0.017 0.000 0.193 86 E C 1.973 178.562 176.600 -0.018 0.000 0.985 86 E CA 1.071 57.460 56.400 -0.017 0.000 0.814 86 E CB -0.453 29.238 29.700 -0.016 0.000 0.752 86 E HN 0.190 nan 8.360 nan 0.000 0.466 87 A N 1.695 124.502 122.820 -0.021 0.000 1.930 87 A HA -0.206 4.104 4.320 -0.017 0.000 0.217 87 A C 2.257 179.829 177.584 -0.020 0.000 1.175 87 A CA 1.529 53.554 52.037 -0.020 0.000 0.627 87 A CB -0.529 18.458 19.000 -0.022 0.000 0.815 87 A HN 0.255 nan 8.150 nan 0.000 0.443 88 Q N -0.606 119.182 119.800 -0.019 0.000 2.124 88 Q HA -0.108 4.222 4.340 -0.017 0.000 0.202 88 Q C 2.404 178.392 176.000 -0.020 0.000 0.977 88 Q CA 1.315 57.107 55.803 -0.019 0.000 0.850 88 Q CB -0.385 28.343 28.738 -0.016 0.000 0.901 88 Q HN 0.692 nan 8.270 nan 0.000 0.429 89 A N 1.144 123.952 122.820 -0.019 0.000 1.902 89 A HA -0.112 4.197 4.320 -0.017 0.000 0.217 89 A C 2.302 179.871 177.584 -0.025 0.000 1.181 89 A CA 1.549 53.574 52.037 -0.020 0.000 0.623 89 A CB -0.724 18.265 19.000 -0.017 0.000 0.818 89 A HN 0.394 nan 8.150 nan 0.000 0.443 90 A N -0.118 122.686 122.820 -0.026 0.000 1.902 90 A HA 0.174 4.483 4.320 -0.017 0.000 0.217 90 A C 2.499 180.057 177.584 -0.043 0.000 1.181 90 A CA 2.028 54.045 52.037 -0.033 0.000 0.623 90 A CB -0.996 17.988 19.000 -0.027 0.000 0.818 90 A HN 1.046 nan 8.150 nan 0.000 0.443 91 A N -0.653 122.145 122.820 -0.038 0.000 1.933 91 A HA -0.156 4.154 4.320 -0.017 0.000 0.218 91 A C 2.000 179.559 177.584 -0.042 0.000 1.175 91 A CA 1.706 53.718 52.037 -0.042 0.000 0.628 91 A CB -0.434 18.546 19.000 -0.032 0.000 0.814 91 A HN 0.453 nan 8.150 nan 0.000 0.444 92 E N -0.197 119.983 120.200 -0.034 0.000 2.058 92 E HA -0.220 4.119 4.350 -0.017 0.000 0.194 92 E C 2.189 178.766 176.600 -0.039 0.000 0.997 92 E CA 1.375 57.755 56.400 -0.032 0.000 0.801 92 E CB -0.353 29.332 29.700 -0.025 0.000 0.746 92 E HN 0.734 nan 8.360 nan 0.000 0.450 93 Q N 0.020 119.794 119.800 -0.043 0.000 2.170 93 Q HA -0.158 4.172 4.340 -0.017 0.000 0.203 93 Q C 2.233 178.193 176.000 -0.067 0.000 0.976 93 Q CA 1.113 56.886 55.803 -0.050 0.000 0.858 93 Q CB -0.106 28.604 28.738 -0.047 0.000 0.907 93 Q HN 0.218 nan 8.270 nan 0.000 0.433 94 L N -1.631 119.545 121.223 -0.079 0.000 2.551 94 L HA 0.008 4.338 4.340 -0.017 0.000 0.228 94 L C 1.545 178.349 176.870 -0.110 0.000 1.153 94 L CA 1.228 56.004 54.840 -0.107 0.000 0.851 94 L CB -0.295 41.691 42.059 -0.122 0.000 0.959 94 L HN -0.138 nan 8.230 nan 0.000 0.451 95 K N 0.255 120.605 120.400 -0.083 0.000 2.152 95 K HA -0.121 4.188 4.320 -0.017 0.000 0.206 95 K C 1.895 178.441 176.600 -0.091 0.000 1.048 95 K CA 1.743 57.985 56.287 -0.076 0.000 0.933 95 K CB -0.492 31.981 32.500 -0.045 0.000 0.721 95 K HN 0.479 nan 8.250 nan 0.000 0.447 96 T N 0.696 115.199 114.554 -0.085 0.000 2.720 96 T HA -0.146 4.194 4.350 -0.017 0.000 0.268 96 T C 1.868 176.495 174.700 -0.122 0.000 1.037 96 T CA 1.880 63.928 62.100 -0.086 0.000 1.144 96 T CB -0.339 68.487 68.868 -0.070 0.000 0.864 96 T HN 0.304 nan 8.240 nan 0.000 0.444 97 T N 1.400 115.862 114.554 -0.153 0.000 2.777 97 T HA -0.110 4.230 4.350 -0.017 0.000 0.266 97 T C 2.373 176.900 174.700 -0.288 0.000 1.040 97 T CA 1.248 63.224 62.100 -0.208 0.000 1.141 97 T CB -0.738 67.992 68.868 -0.230 0.000 0.868 97 T HN 0.494 nan 8.240 nan 0.000 0.444 98 C N 1.964 121.089 119.300 -0.292 0.000 2.393 98 C HA -0.130 4.320 4.460 -0.017 0.000 0.276 98 C C 2.644 177.295 174.990 -0.564 0.000 1.215 98 C CA 0.702 59.453 59.018 -0.445 0.000 1.743 98 C CB -1.604 25.988 27.740 -0.246 0.000 2.044 98 C HN 0.647 nan 8.230 nan 0.000 0.464 99 N N 1.241 119.791 118.700 -0.250 0.000 2.104 99 N HA -0.120 4.610 4.740 -0.017 0.000 0.190 99 N C 1.901 177.341 175.510 -0.116 0.000 1.024 99 N CA 1.323 54.306 53.050 -0.112 0.000 0.853 99 N CB -0.261 38.197 38.487 -0.048 0.000 1.008 99 N HN 0.563 nan 8.380 nan 0.000 0.424 100 A N 0.410 123.145 122.820 -0.142 0.000 1.902 100 A HA -0.183 4.127 4.320 -0.017 0.000 0.217 100 A C 2.508 180.025 177.584 -0.113 0.000 1.181 100 A CA 1.188 53.161 52.037 -0.107 0.000 0.623 100 A CB -1.109 17.835 19.000 -0.094 0.000 0.818 100 A HN 0.567 nan 8.150 nan 0.000 0.443 101 C N -0.805 118.391 119.300 -0.173 0.000 2.466 101 C HA -0.043 4.407 4.460 -0.017 0.000 0.278 101 C C 2.529 177.544 174.990 0.042 0.000 1.288 101 C CA 1.238 60.206 59.018 -0.083 0.000 1.722 101 C CB -1.587 26.017 27.740 -0.226 0.000 2.017 101 C HN 0.748 nan 8.230 nan 0.000 0.488 102 H N -0.248 118.821 119.070 -0.001 0.000 2.319 102 H HA -0.223 4.322 4.556 -0.018 0.000 0.299 102 H C 2.348 177.669 175.328 -0.012 0.000 1.092 102 H CA 1.910 57.972 56.048 0.024 0.000 1.302 102 H CB -0.257 29.509 29.762 0.007 0.000 1.373 102 H HN 0.576 nan 8.280 nan 0.000 0.497 103 Q N 1.023 120.866 119.800 0.072 0.000 2.133 103 Q HA -0.223 4.106 4.340 -0.017 0.000 0.208 103 Q C 1.740 177.689 176.000 -0.086 0.000 0.991 103 Q CA 2.033 57.830 55.803 -0.011 0.000 0.867 103 Q CB 0.155 28.868 28.738 -0.042 0.000 0.911 103 Q HN 0.434 nan 8.270 nan 0.000 0.417 104 K N -1.884 118.391 120.400 -0.207 0.000 2.168 104 K HA -0.014 4.295 4.320 -0.017 0.000 0.201 104 K C 1.081 177.409 176.600 -0.453 0.000 1.049 104 K CA 0.958 56.939 56.287 -0.510 0.000 0.974 104 K CB 0.364 32.220 32.500 -1.073 0.000 0.792 104 K HN 0.280 nan 8.250 nan 0.000 0.463 105 Y N -0.184 120.202 120.300 0.143 0.000 2.471 105 Y HA 0.214 4.753 4.550 -0.019 0.000 0.249 105 Y C 0.981 176.972 175.900 0.152 0.000 1.116 105 Y CA -0.843 57.353 58.100 0.160 0.000 1.240 105 Y CB 0.683 39.308 38.460 0.275 0.000 1.251 105 Y HN -0.115 nan 8.280 nan 0.000 0.527 106 R N 0.000 120.653 120.500 0.255 0.000 2.786 106 R HA 0.000 4.330 4.340 -0.017 0.000 0.208 106 R CA 0.000 56.195 56.100 0.159 0.000 0.921 106 R CB 0.000 30.343 30.300 0.072 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535