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 3hni_1_F 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 0.000 177.583 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 2 D N 0.294 120.697 120.400 0.005 0.000 2.433 2 D HA 0.264 4.904 4.640 0.000 0.000 0.255 2 D C 1.201 177.515 176.300 0.024 0.000 1.226 2 D CA -0.470 53.537 54.000 0.012 0.000 1.015 2 D CB 0.368 41.175 40.800 0.012 0.000 1.091 2 D HN 0.435 nan 8.370 nan 0.000 0.527 3 L N -0.300 120.948 121.223 0.042 0.000 2.017 3 L HA -0.184 4.156 4.340 0.000 0.000 0.208 3 L C 2.262 179.180 176.870 0.079 0.000 1.073 3 L CA 1.643 56.531 54.840 0.080 0.000 0.745 3 L CB -0.311 41.819 42.059 0.119 0.000 0.894 3 L HN 0.490 nan 8.230 nan 0.000 0.432 4 E N -0.152 120.081 120.200 0.056 0.000 2.058 4 E HA -0.277 4.073 4.350 0.000 0.000 0.194 4 E C 1.691 178.315 176.600 0.040 0.000 0.997 4 E CA 1.851 58.277 56.400 0.044 0.000 0.801 4 E CB -0.107 29.609 29.700 0.027 0.000 0.746 4 E HN 0.560 nan 8.360 nan 0.000 0.450 5 D N 0.373 120.791 120.400 0.030 0.000 2.117 5 D HA -0.118 4.522 4.640 0.000 0.000 0.197 5 D C 1.691 178.009 176.300 0.030 0.000 0.987 5 D CA 0.789 54.803 54.000 0.025 0.000 0.829 5 D CB -0.172 40.637 40.800 0.015 0.000 0.961 5 D HN 0.063 nan 8.370 nan 0.000 0.460 6 N N -0.130 118.590 118.700 0.032 0.000 2.166 6 N HA -0.103 4.637 4.740 0.000 0.000 0.186 6 N C 1.674 177.225 175.510 0.067 0.000 1.019 6 N CA 0.716 53.786 53.050 0.034 0.000 0.856 6 N CB -0.112 38.380 38.487 0.008 0.000 0.993 6 N HN 0.200 nan 8.380 nan 0.000 0.426 7 M N 1.019 120.673 119.600 0.090 0.000 2.132 7 M HA -0.079 4.401 4.480 0.000 0.000 0.263 7 M C 2.084 178.432 176.300 0.081 0.000 1.065 7 M CA 1.070 56.438 55.300 0.114 0.000 1.122 7 M CB -1.022 31.649 32.600 0.119 0.000 1.365 7 M HN 0.249 nan 8.290 nan 0.000 0.411 8 E N -0.199 120.034 120.200 0.055 0.000 2.051 8 E HA -0.168 4.182 4.350 0.000 0.000 0.192 8 E C 1.703 178.327 176.600 0.040 0.000 0.991 8 E CA 1.897 58.321 56.400 0.041 0.000 0.799 8 E CB 0.161 29.878 29.700 0.029 0.000 0.748 8 E HN 0.425 nan 8.360 nan 0.000 0.449 9 T N 1.705 116.281 114.554 0.038 0.000 2.665 9 T HA -0.198 4.152 4.350 0.000 0.000 0.268 9 T C 1.757 176.482 174.700 0.042 0.000 1.035 9 T CA 1.186 63.305 62.100 0.033 0.000 1.151 9 T CB -0.261 68.623 68.868 0.026 0.000 0.862 9 T HN 0.068 nan 8.240 nan 0.000 0.438 10 L N 1.675 122.932 121.223 0.058 0.000 2.012 10 L HA -0.071 4.269 4.340 0.000 0.000 0.210 10 L C 2.319 179.227 176.870 0.063 0.000 1.073 10 L CA 1.667 56.548 54.840 0.069 0.000 0.748 10 L CB -1.352 40.768 42.059 0.103 0.000 0.891 10 L HN 0.248 nan 8.230 nan 0.000 0.431 11 N N -0.586 118.154 118.700 0.066 0.000 2.106 11 N HA -0.169 4.571 4.740 0.000 0.000 0.188 11 N C 1.475 177.010 175.510 0.042 0.000 1.029 11 N CA 1.337 54.422 53.050 0.059 0.000 0.848 11 N CB -0.054 38.468 38.487 0.059 0.000 1.007 11 N HN 0.256 nan 8.380 nan 0.000 0.423 12 D N -0.194 120.228 120.400 0.036 0.000 2.123 12 D HA -0.116 4.524 4.640 0.000 0.000 0.196 12 D C 1.283 177.598 176.300 0.025 0.000 0.992 12 D CA 1.116 55.132 54.000 0.027 0.000 0.833 12 D CB -0.540 40.274 40.800 0.023 0.000 0.954 12 D HN 0.436 nan 8.370 nan 0.000 0.455 13 N N -0.306 118.411 118.700 0.028 0.000 2.409 13 N HA -0.033 4.707 4.740 0.000 0.000 0.179 13 N C 1.540 177.065 175.510 0.026 0.000 1.032 13 N CA -0.066 52.999 53.050 0.025 0.000 0.898 13 N CB 0.063 38.565 38.487 0.024 0.000 0.971 13 N HN -0.028 nan 8.380 nan 0.000 0.441 14 L N 1.646 122.887 121.223 0.031 0.000 2.012 14 L HA -0.144 4.196 4.340 0.000 0.000 0.210 14 L C 1.659 178.544 176.870 0.024 0.000 1.073 14 L CA 1.782 56.639 54.840 0.029 0.000 0.748 14 L CB -0.314 41.766 42.059 0.036 0.000 0.891 14 L HN 0.081 nan 8.230 nan 0.000 0.431 15 K N -1.597 118.818 120.400 0.024 0.000 2.097 15 K HA -0.074 4.246 4.320 0.000 0.000 0.205 15 K C 1.951 178.561 176.600 0.017 0.000 1.050 15 K CA 1.216 57.515 56.287 0.020 0.000 0.938 15 K CB -0.311 32.201 32.500 0.020 0.000 0.718 15 K HN 0.186 nan 8.250 nan 0.000 0.442 16 V N 2.066 121.990 119.914 0.017 0.000 2.392 16 V HA -0.250 3.870 4.120 0.000 0.000 0.249 16 V C 2.150 178.252 176.094 0.014 0.000 1.059 16 V CA 1.656 63.965 62.300 0.015 0.000 1.051 16 V CB -0.438 31.393 31.823 0.015 0.000 0.658 16 V HN 0.269 nan 8.190 nan 0.000 0.455 17 I N -0.392 120.188 120.570 0.016 0.000 2.252 17 I HA -0.221 3.949 4.170 0.000 0.000 0.245 17 I C 2.487 178.612 176.117 0.014 0.000 1.102 17 I CA 1.484 62.793 61.300 0.015 0.000 1.385 17 I CB -0.393 37.617 38.000 0.016 0.000 1.064 17 I HN 0.330 nan 8.210 nan 0.000 0.414 18 E N 1.081 121.289 120.200 0.014 0.000 2.085 18 E HA -0.233 4.117 4.350 0.000 0.000 0.194 18 E C 1.920 178.527 176.600 0.011 0.000 0.994 18 E CA 1.295 57.703 56.400 0.013 0.000 0.801 18 E CB 0.043 29.751 29.700 0.013 0.000 0.743 18 E HN 0.434 nan 8.360 nan 0.000 0.453 19 K N 0.217 120.624 120.400 0.011 0.000 2.426 19 K HA 0.178 4.498 4.320 0.000 0.000 0.193 19 K C 0.396 177.001 176.600 0.009 0.000 1.028 19 K CA 0.058 56.351 56.287 0.010 0.000 1.047 19 K CB 0.566 33.072 32.500 0.010 0.000 0.821 19 K HN -0.002 nan 8.250 nan 0.000 0.513 20 A N 1.778 124.604 122.820 0.010 0.000 2.483 20 A HA -0.017 4.303 4.320 0.000 0.000 0.238 20 A C 0.181 177.770 177.584 0.009 0.000 1.070 20 A CA 0.003 52.046 52.037 0.009 0.000 0.770 20 A CB 0.225 19.231 19.000 0.010 0.000 1.008 20 A HN 0.136 nan 8.150 nan 0.000 0.497 21 D N -0.066 120.339 120.400 0.008 0.000 2.388 21 D HA 0.075 4.715 4.640 0.000 0.000 0.208 21 D C 0.066 176.370 176.300 0.008 0.000 1.035 21 D CA 0.950 54.954 54.000 0.007 0.000 0.875 21 D CB 0.118 40.922 40.800 0.007 0.000 0.984 21 D HN 0.791 nan 8.370 nan 0.000 0.508 22 N N -1.196 117.509 118.700 0.008 0.000 2.774 22 N HA 0.456 5.196 4.740 0.000 0.000 0.264 22 N C 0.301 175.816 175.510 0.010 0.000 1.415 22 N CA -0.577 52.478 53.050 0.009 0.000 0.815 22 N CB 1.168 39.660 38.487 0.008 0.000 1.514 22 N HN -0.218 nan 8.380 nan 0.000 0.523 23 A N -0.177 122.650 122.820 0.011 0.000 1.968 23 A HA 0.186 4.506 4.320 0.000 0.000 0.217 23 A C 2.066 179.658 177.584 0.013 0.000 1.169 23 A CA 1.677 53.721 52.037 0.013 0.000 0.638 23 A CB -1.455 17.553 19.000 0.014 0.000 0.812 23 A HN 0.848 nan 8.150 nan 0.000 0.446 24 A N -0.391 122.435 122.820 0.011 0.000 1.933 24 A HA -0.226 4.094 4.320 0.000 0.000 0.218 24 A C 2.112 179.702 177.584 0.010 0.000 1.175 24 A CA 1.678 53.721 52.037 0.010 0.000 0.628 24 A CB -0.521 18.484 19.000 0.009 0.000 0.814 24 A HN 0.666 nan 8.150 nan 0.000 0.444 25 Q N -0.585 119.221 119.800 0.010 0.000 2.083 25 Q HA -0.080 4.260 4.340 0.000 0.000 0.198 25 Q C 2.153 178.159 176.000 0.011 0.000 0.969 25 Q CA 1.484 57.293 55.803 0.010 0.000 0.838 25 Q CB -0.317 28.427 28.738 0.009 0.000 0.900 25 Q HN 0.510 nan 8.270 nan 0.000 0.436 26 V N 1.369 121.290 119.914 0.011 0.000 2.295 26 V HA -0.270 3.850 4.120 0.000 0.000 0.246 26 V C 2.083 178.184 176.094 0.012 0.000 1.049 26 V CA 1.818 64.126 62.300 0.013 0.000 1.024 26 V CB -0.473 31.358 31.823 0.013 0.000 0.648 26 V HN 0.271 nan 8.190 nan 0.000 0.447 27 K N 0.084 120.491 120.400 0.012 0.000 2.020 27 K HA -0.283 4.037 4.320 0.000 0.000 0.212 27 K C 2.009 178.614 176.600 0.008 0.000 1.050 27 K CA 2.272 58.565 56.287 0.010 0.000 0.929 27 K CB -0.404 32.103 32.500 0.012 0.000 0.714 27 K HN 0.568 nan 8.250 nan 0.000 0.443 28 D N 0.048 120.453 120.400 0.008 0.000 2.123 28 D HA -0.166 4.474 4.640 0.000 0.000 0.196 28 D C 1.734 178.039 176.300 0.008 0.000 0.992 28 D CA 1.505 55.509 54.000 0.007 0.000 0.833 28 D CB 0.013 40.817 40.800 0.007 0.000 0.954 28 D HN 0.241 nan 8.370 nan 0.000 0.455 29 A N 0.037 122.863 122.820 0.011 0.000 1.877 29 A HA -0.101 4.219 4.320 0.000 0.000 0.216 29 A C 2.403 179.996 177.584 0.015 0.000 1.186 29 A CA 1.219 53.264 52.037 0.013 0.000 0.620 29 A CB -0.905 18.104 19.000 0.015 0.000 0.822 29 A HN 0.377 nan 8.150 nan 0.000 0.443 30 L N -0.897 120.335 121.223 0.014 0.000 2.046 30 L HA -0.161 4.179 4.340 0.000 0.000 0.208 30 L C 2.812 179.689 176.870 0.012 0.000 1.077 30 L CA 1.706 56.556 54.840 0.015 0.000 0.747 30 L CB -0.959 41.108 42.059 0.013 0.000 0.896 30 L HN 0.340 nan 8.230 nan 0.000 0.432 31 T N -0.137 114.421 114.554 0.006 0.000 2.665 31 T HA -0.242 4.108 4.350 0.000 0.000 0.268 31 T C 1.892 176.593 174.700 0.001 0.000 1.035 31 T CA 1.566 63.666 62.100 -0.000 0.000 1.151 31 T CB -0.131 68.736 68.868 -0.002 0.000 0.862 31 T HN 0.314 nan 8.240 nan 0.000 0.438 32 K N 0.534 120.938 120.400 0.006 0.000 2.057 32 K HA 0.033 4.353 4.320 0.000 0.000 0.207 32 K C 2.443 179.051 176.600 0.012 0.000 1.049 32 K CA 1.212 57.503 56.287 0.007 0.000 0.931 32 K CB -0.259 32.247 32.500 0.010 0.000 0.714 32 K HN 0.364 nan 8.250 nan 0.000 0.440 33 M N 0.548 120.160 119.600 0.020 0.000 2.117 33 M HA -0.171 4.309 4.480 0.000 0.000 0.262 33 M C 2.512 178.830 176.300 0.029 0.000 1.065 33 M CA 1.619 56.938 55.300 0.031 0.000 1.114 33 M CB -0.501 32.121 32.600 0.038 0.000 1.361 33 M HN 0.225 nan 8.290 nan 0.000 0.408 34 A N 0.566 123.399 122.820 0.021 0.000 1.883 34 A HA -0.098 4.222 4.320 0.000 0.000 0.217 34 A C 2.391 179.972 177.584 -0.005 0.000 1.186 34 A CA 2.107 54.152 52.037 0.014 0.000 0.624 34 A CB -1.007 17.994 19.000 0.003 0.000 0.822 34 A HN 0.508 nan 8.150 nan 0.000 0.444 35 A N -0.355 122.458 122.820 -0.012 0.000 1.933 35 A HA 0.176 4.496 4.320 0.000 0.000 0.218 35 A C 2.484 180.051 177.584 -0.029 0.000 1.175 35 A CA 2.088 54.111 52.037 -0.024 0.000 0.628 35 A CB -0.935 18.054 19.000 -0.020 0.000 0.814 35 A HN 1.043 nan 8.150 nan 0.000 0.444 36 A N -0.136 122.675 122.820 -0.015 0.000 1.873 36 A HA 0.208 4.528 4.320 0.000 0.000 0.215 36 A C 2.518 180.069 177.584 -0.055 0.000 1.186 36 A CA 1.968 53.993 52.037 -0.019 0.000 0.616 36 A CB -1.040 17.968 19.000 0.012 0.000 0.823 36 A HN 1.019 nan 8.150 nan 0.000 0.442 37 A N -0.048 122.754 122.820 -0.029 0.000 1.877 37 A HA 0.136 4.456 4.320 0.000 0.000 0.216 37 A C 2.513 179.993 177.584 -0.173 0.000 1.186 37 A CA 2.215 54.213 52.037 -0.065 0.000 0.620 37 A CB -1.058 17.992 19.000 0.082 0.000 0.822 37 A HN 1.067 nan 8.150 nan 0.000 0.443 38 A N -0.383 122.391 122.820 -0.078 0.000 1.933 38 A HA -0.181 4.139 4.320 0.000 0.000 0.218 38 A C 1.852 179.385 177.584 -0.085 0.000 1.175 38 A CA 2.136 54.129 52.037 -0.074 0.000 0.628 38 A CB -0.642 18.309 19.000 -0.082 0.000 0.814 38 A HN 0.512 nan 8.150 nan 0.000 0.444 39 D N -0.393 119.949 120.400 -0.097 0.000 2.178 39 D HA 0.050 4.690 4.640 0.000 0.000 0.202 39 D C 1.937 178.166 176.300 -0.120 0.000 0.974 39 D CA 1.200 55.152 54.000 -0.080 0.000 0.841 39 D CB -0.145 40.620 40.800 -0.058 0.000 0.953 39 D HN 0.336 nan 8.370 nan 0.000 0.478 40 A N 0.295 122.955 122.820 -0.267 0.000 2.067 40 A HA -0.135 4.185 4.320 0.000 0.000 0.219 40 A C 2.077 179.326 177.584 -0.559 0.000 1.158 40 A CA 0.716 52.480 52.037 -0.455 0.000 0.661 40 A CB -1.244 17.294 19.000 -0.770 0.000 0.801 40 A HN 0.560 nan 8.150 nan 0.000 0.452 41 W N 1.965 122.874 121.300 -0.652 0.000 2.290 41 W HA -0.316 4.343 4.660 -0.000 0.000 0.318 41 W C 2.072 178.493 176.519 -0.162 0.000 1.248 41 W CA 2.808 59.890 57.345 -0.438 0.000 1.263 41 W CB -0.505 28.762 29.460 -0.320 0.000 1.147 41 W HN 0.528 nan 8.180 nan 0.000 0.494 42 S N -0.245 115.515 115.700 0.100 0.000 2.593 42 S HA 0.343 4.813 4.470 0.000 0.000 0.217 42 S C 0.770 175.395 174.600 0.042 0.000 0.966 42 S CA 0.239 58.500 58.200 0.103 0.000 0.914 42 S CB -0.478 62.787 63.200 0.108 0.000 0.776 42 S HN 0.275 nan 8.310 nan 0.000 0.523 43 A N 1.509 124.357 122.820 0.047 0.000 2.407 43 A HA 0.539 4.859 4.320 0.000 0.000 0.248 43 A C 0.274 177.882 177.584 0.040 0.000 1.082 43 A CA -0.146 51.933 52.037 0.070 0.000 0.785 43 A CB 0.122 19.194 19.000 0.120 0.000 1.020 43 A HN 0.295 nan 8.150 nan 0.000 0.489 44 T N 4.890 119.406 114.554 -0.064 0.000 2.758 44 T HA 0.538 4.888 4.350 0.000 0.000 0.285 44 T C -2.424 172.126 174.700 -0.251 0.000 0.981 44 T CA -0.721 61.252 62.100 -0.213 0.000 0.965 44 T CB 1.020 69.799 68.868 -0.148 0.000 0.927 44 T HN 0.603 nan 8.240 nan 0.000 0.448 45 P HA 0.254 nan 4.420 nan 0.000 0.278 45 P C -2.062 175.115 177.300 -0.205 0.000 1.238 45 P CA -1.683 61.218 63.100 -0.331 0.000 0.794 45 P CB 0.794 32.150 31.700 -0.575 0.000 0.955 46 P HA -0.171 nan 4.420 nan 0.000 0.217 46 P C 1.297 178.560 177.300 -0.061 0.000 1.151 46 P CA 1.783 64.845 63.100 -0.063 0.000 0.849 46 P CB 0.146 31.828 31.700 -0.029 0.000 0.787 47 K N -0.837 119.532 120.400 -0.051 0.000 2.365 47 K HA 0.055 4.375 4.320 0.000 0.000 0.199 47 K C 1.500 178.076 176.600 -0.039 0.000 1.045 47 K CA 0.533 56.810 56.287 -0.016 0.000 0.962 47 K CB -0.168 32.359 32.500 0.046 0.000 0.759 47 K HN 0.180 nan 8.250 nan 0.000 0.469 48 L N 0.110 121.257 121.223 -0.125 0.000 3.014 48 L HA 0.139 4.479 4.340 0.000 0.000 0.263 48 L C 1.031 177.816 176.870 -0.141 0.000 1.207 48 L CA -0.143 54.605 54.840 -0.153 0.000 1.017 48 L CB 0.362 42.240 42.059 -0.302 0.000 1.360 48 L HN 0.084 nan 8.230 nan 0.000 0.560 49 E N 1.194 121.330 120.200 -0.107 0.000 2.118 49 E HA -0.232 4.118 4.350 0.000 0.000 0.195 49 E C 1.126 177.691 176.600 -0.058 0.000 0.992 49 E CA 1.686 58.036 56.400 -0.082 0.000 0.804 49 E CB 0.088 29.751 29.700 -0.061 0.000 0.741 49 E HN 0.610 nan 8.360 nan 0.000 0.458 50 D N 0.655 121.027 120.400 -0.046 0.000 2.363 50 D HA -0.060 4.580 4.640 0.000 0.000 0.220 50 D C 0.366 176.650 176.300 -0.027 0.000 0.994 50 D CA 0.476 54.459 54.000 -0.029 0.000 0.890 50 D CB 0.064 40.852 40.800 -0.019 0.000 0.906 50 D HN -0.127 nan 8.370 nan 0.000 0.530 51 K N 0.713 121.089 120.400 -0.040 0.000 2.118 51 K HA 0.242 4.562 4.320 0.000 0.000 0.267 51 K C 0.133 176.713 176.600 -0.033 0.000 0.991 51 K CA -0.627 55.640 56.287 -0.032 0.000 0.916 51 K CB 1.625 34.102 32.500 -0.039 0.000 1.041 51 K HN 0.015 nan 8.250 nan 0.000 0.455 52 S N 2.699 118.390 115.700 -0.016 0.000 2.558 52 S HA 0.020 4.490 4.470 0.000 0.000 0.288 52 S C -1.153 173.439 174.600 -0.014 0.000 1.318 52 S CA -0.938 57.257 58.200 -0.009 0.000 1.056 52 S CB 0.298 63.501 63.200 0.004 0.000 0.853 52 S HN 0.353 nan 8.310 nan 0.000 0.505 53 P HA -0.046 nan 4.420 nan 0.000 0.219 53 P C 0.150 177.456 177.300 0.011 0.000 1.146 53 P CA 1.112 64.206 63.100 -0.010 0.000 0.808 53 P CB 0.016 31.715 31.700 -0.001 0.000 0.779 54 D N -0.322 120.091 120.400 0.021 0.000 2.892 54 D HA 0.094 4.734 4.640 0.000 0.000 0.291 54 D C 0.040 176.368 176.300 0.047 0.000 1.341 54 D CA -0.256 53.768 54.000 0.040 0.000 0.844 54 D CB -0.059 40.763 40.800 0.037 0.000 1.093 54 D HN 0.065 nan 8.370 nan 0.000 0.480 55 S N -0.991 114.734 115.700 0.042 0.000 2.614 55 S HA 0.346 4.816 4.470 0.000 0.000 0.265 55 S C -1.522 173.133 174.600 0.091 0.000 1.303 55 S CA -0.906 57.324 58.200 0.050 0.000 1.000 55 S CB 1.605 64.821 63.200 0.027 0.000 0.935 55 S HN -0.105 nan 8.310 nan 0.000 0.551 56 P HA -0.071 nan 4.420 nan 0.000 0.216 56 P C 1.031 178.407 177.300 0.127 0.000 1.150 56 P CA 1.210 64.390 63.100 0.133 0.000 0.837 56 P CB -0.004 31.756 31.700 0.099 0.000 0.786 57 E N -1.407 118.850 120.200 0.095 0.000 2.077 57 E HA -0.119 4.231 4.350 0.000 0.000 0.193 57 E C 1.990 178.596 176.600 0.010 0.000 0.989 57 E CA 1.192 57.653 56.400 0.101 0.000 0.800 57 E CB -0.658 29.102 29.700 0.100 0.000 0.746 57 E HN 0.135 nan 8.360 nan 0.000 0.452 58 M N -0.394 119.205 119.600 -0.002 0.000 2.254 58 M HA -0.107 4.373 4.480 0.000 0.000 0.265 58 M C 2.202 178.557 176.300 0.092 0.000 1.066 58 M CA 1.414 56.702 55.300 -0.021 0.000 1.123 58 M CB -0.862 31.717 32.600 -0.034 0.000 1.388 58 M HN 0.331 nan 8.290 nan 0.000 0.425 59 H N -0.530 118.568 119.070 0.047 0.000 2.357 59 H HA -0.179 4.377 4.556 0.000 0.000 0.301 59 H C 1.550 176.965 175.328 0.144 0.000 1.082 59 H CA 1.718 57.828 56.048 0.104 0.000 1.342 59 H CB 0.235 30.092 29.762 0.158 0.000 1.389 59 H HN 0.306 nan 8.280 nan 0.000 0.511 60 D N -0.135 120.256 120.400 -0.015 0.000 2.178 60 D HA -0.167 4.473 4.640 0.000 0.000 0.202 60 D C 2.137 178.472 176.300 0.057 0.000 0.974 60 D CA 0.624 54.619 54.000 -0.008 0.000 0.841 60 D CB -0.434 40.433 40.800 0.111 0.000 0.953 60 D HN 0.318 nan 8.370 nan 0.000 0.478 61 F N 1.506 121.302 119.950 -0.256 0.000 2.046 61 F HA -0.113 4.414 4.527 0.000 0.000 0.297 61 F C 2.243 177.822 175.800 -0.368 0.000 1.123 61 F CA 1.722 59.426 58.000 -0.493 0.000 1.199 61 F CB -0.241 38.330 39.000 -0.716 0.000 0.972 61 F HN -0.138 nan 8.300 nan 0.000 0.474 62 R N -0.985 119.302 120.500 -0.354 0.000 2.120 62 R HA -0.195 4.145 4.340 0.000 0.000 0.234 62 R C 2.420 178.361 176.300 -0.597 0.000 1.123 62 R CA 1.173 56.830 56.100 -0.738 0.000 0.975 62 R CB -0.962 28.783 30.300 -0.926 0.000 0.866 62 R HN 0.483 nan 8.270 nan 0.000 0.446 63 H N 0.490 119.436 119.070 -0.207 0.000 2.353 63 H HA -0.107 4.449 4.556 -0.000 0.000 0.298 63 H C 1.960 177.340 175.328 0.086 0.000 1.103 63 H CA 1.968 58.136 56.048 0.200 0.000 1.293 63 H CB -0.107 29.703 29.762 0.081 0.000 1.372 63 H HN 0.310 nan 8.280 nan 0.000 0.501 64 G N -0.540 108.203 108.800 -0.096 0.000 2.450 64 G HA2 -0.236 3.724 3.960 0.000 0.000 0.220 64 G HA3 -0.236 3.724 3.960 0.000 0.000 0.220 64 G C 1.671 176.389 174.900 -0.303 0.000 1.130 64 G CA 0.530 45.498 45.100 -0.220 0.000 0.760 64 G HN 0.393 nan 8.290 nan 0.000 0.557 65 F N -0.900 118.877 119.950 -0.289 0.000 2.186 65 F HA 0.026 4.553 4.527 0.000 0.000 0.299 65 F C 2.590 178.448 175.800 0.097 0.000 1.090 65 F CA 0.257 58.149 58.000 -0.181 0.000 1.307 65 F CB -0.057 38.726 39.000 -0.363 0.000 1.019 65 F HN 0.068 nan 8.300 nan 0.000 0.489 66 W N 0.521 121.957 121.300 0.227 0.000 2.318 66 W HA -0.234 4.426 4.660 -0.000 0.000 0.313 66 W C 2.271 178.807 176.519 0.029 0.000 1.221 66 W CA 1.190 58.638 57.345 0.173 0.000 1.266 66 W CB -0.944 28.504 29.460 -0.020 0.000 1.150 66 W HN -0.020 nan 8.180 nan 0.000 0.496 67 I N -0.336 120.332 120.570 0.164 0.000 2.179 67 I HA -0.264 3.906 4.170 0.000 0.000 0.242 67 I C 2.394 178.573 176.117 0.103 0.000 1.088 67 I CA 1.154 62.507 61.300 0.088 0.000 1.357 67 I CB -1.876 36.151 38.000 0.045 0.000 1.051 67 I HN -0.045 nan 8.210 nan 0.000 0.409 68 L N 0.814 122.099 121.223 0.102 0.000 2.046 68 L HA -0.134 4.206 4.340 0.000 0.000 0.208 68 L C 2.417 179.372 176.870 0.143 0.000 1.077 68 L CA 1.671 56.574 54.840 0.105 0.000 0.747 68 L CB -0.498 41.630 42.059 0.116 0.000 0.896 68 L HN 0.080 nan 8.230 nan 0.000 0.432 69 I N -0.639 120.049 120.570 0.197 0.000 2.163 69 I HA -0.256 3.914 4.170 0.000 0.000 0.243 69 I C 2.470 178.693 176.117 0.176 0.000 1.085 69 I CA 1.460 62.866 61.300 0.178 0.000 1.347 69 I CB -1.065 37.053 38.000 0.197 0.000 1.044 69 I HN 0.417 nan 8.210 nan 0.000 0.408 70 G N -0.236 108.680 108.800 0.193 0.000 2.440 70 G HA2 -0.265 3.695 3.960 0.000 0.000 0.218 70 G HA3 -0.265 3.695 3.960 0.000 0.000 0.218 70 G C 1.579 176.568 174.900 0.149 0.000 1.154 70 G CA 0.556 45.776 45.100 0.200 0.000 0.767 70 G HN 0.413 nan 8.290 nan 0.000 0.552 71 Q N -0.340 119.522 119.800 0.104 0.000 2.079 71 Q HA 0.053 4.393 4.340 0.000 0.000 0.200 71 Q C 2.637 178.670 176.000 0.055 0.000 0.974 71 Q CA 0.845 56.684 55.803 0.061 0.000 0.840 71 Q CB -0.155 28.612 28.738 0.048 0.000 0.898 71 Q HN 0.530 nan 8.270 nan 0.000 0.430 72 I N 0.149 120.766 120.570 0.079 0.000 2.179 72 I HA -0.302 3.868 4.170 0.000 0.000 0.242 72 I C 2.484 178.644 176.117 0.072 0.000 1.088 72 I CA 1.295 62.634 61.300 0.066 0.000 1.357 72 I CB -0.432 37.610 38.000 0.069 0.000 1.051 72 I HN 0.310 nan 8.210 nan 0.000 0.409 73 H N 1.272 120.331 119.070 -0.018 0.000 2.289 73 H HA -0.291 4.265 4.556 0.000 0.000 0.294 73 H C 1.778 177.055 175.328 -0.086 0.000 1.095 73 H CA 2.489 58.494 56.048 -0.071 0.000 1.256 73 H CB -0.567 29.180 29.762 -0.025 0.000 1.359 73 H HN 0.352 nan 8.280 nan 0.000 0.487 74 D N -0.536 119.734 120.400 -0.218 0.000 2.117 74 D HA -0.061 4.579 4.640 0.000 0.000 0.198 74 D C 2.290 178.558 176.300 -0.054 0.000 0.982 74 D CA 1.680 55.561 54.000 -0.199 0.000 0.828 74 D CB -0.465 40.264 40.800 -0.119 0.000 0.967 74 D HN 0.519 nan 8.370 nan 0.000 0.464 75 A N 0.054 122.860 122.820 -0.024 0.000 1.940 75 A HA -0.135 4.185 4.320 0.000 0.000 0.219 75 A C 2.117 179.704 177.584 0.005 0.000 1.176 75 A CA 1.247 53.285 52.037 0.001 0.000 0.631 75 A CB -0.882 18.124 19.000 0.010 0.000 0.814 75 A HN 0.392 nan 8.150 nan 0.000 0.446 76 L N -0.870 120.341 121.223 -0.019 0.000 2.046 76 L HA -0.179 4.161 4.340 0.000 0.000 0.208 76 L C 2.355 179.223 176.870 -0.004 0.000 1.077 76 L CA 2.176 56.999 54.840 -0.027 0.000 0.747 76 L CB -0.756 41.271 42.059 -0.053 0.000 0.896 76 L HN 0.498 nan 8.230 nan 0.000 0.432 77 H N -0.394 118.676 119.070 0.001 0.000 2.319 77 H HA -0.146 4.410 4.556 -0.000 0.000 0.299 77 H C 2.355 177.675 175.328 -0.013 0.000 1.092 77 H CA 2.102 58.143 56.048 -0.011 0.000 1.302 77 H CB -0.407 29.320 29.762 -0.057 0.000 1.373 77 H HN 0.343 nan 8.280 nan 0.000 0.497 78 L N -0.090 121.200 121.223 0.111 0.000 1.989 78 L HA -0.213 4.127 4.340 0.000 0.000 0.211 78 L C 2.902 179.798 176.870 0.043 0.000 1.071 78 L CA 1.206 56.079 54.840 0.055 0.000 0.749 78 L CB -0.613 41.465 42.059 0.031 0.000 0.890 78 L HN 0.230 nan 8.230 nan 0.000 0.431 79 A N 0.115 122.958 122.820 0.038 0.000 1.908 79 A HA -0.259 4.061 4.320 0.000 0.000 0.218 79 A C 2.011 179.617 177.584 0.036 0.000 1.181 79 A CA 2.202 54.257 52.037 0.030 0.000 0.627 79 A CB -0.935 18.078 19.000 0.022 0.000 0.818 79 A HN 0.553 nan 8.150 nan 0.000 0.445 80 N N -0.463 118.268 118.700 0.052 0.000 2.205 80 N HA -0.176 4.564 4.740 0.000 0.000 0.186 80 N C 1.335 176.875 175.510 0.050 0.000 1.015 80 N CA 1.329 54.415 53.050 0.059 0.000 0.862 80 N CB -0.174 38.373 38.487 0.101 0.000 0.986 80 N HN 0.641 nan 8.380 nan 0.000 0.429 81 E N -0.235 119.993 120.200 0.048 0.000 2.511 81 E HA 0.020 4.370 4.350 0.000 0.000 0.196 81 E C 0.989 177.601 176.600 0.020 0.000 1.066 81 E CA 0.143 56.560 56.400 0.028 0.000 0.871 81 E CB 0.169 29.881 29.700 0.020 0.000 0.863 81 E HN 0.442 nan 8.360 nan 0.000 0.520 82 G N 2.081 110.894 108.800 0.022 0.000 2.143 82 G HA2 -0.324 3.636 3.960 0.000 0.000 0.249 82 G HA3 -0.324 3.636 3.960 0.000 0.000 0.249 82 G C 0.151 175.059 174.900 0.013 0.000 0.981 82 G CA 0.049 45.159 45.100 0.016 0.000 0.665 82 G HN 0.191 nan 8.290 nan 0.000 0.528 83 K N 1.079 121.488 120.400 0.015 0.000 2.333 83 K HA 0.448 4.768 4.320 0.000 0.000 0.241 83 K C 1.738 178.345 176.600 0.012 0.000 1.193 83 K CA -0.234 56.060 56.287 0.012 0.000 1.142 83 K CB 0.883 33.389 32.500 0.011 0.000 1.731 83 K HN 0.157 nan 8.250 nan 0.000 0.344 84 V N 1.464 121.385 119.914 0.011 0.000 2.261 84 V HA -0.301 3.819 4.120 0.000 0.000 0.246 84 V C 2.155 178.255 176.094 0.010 0.000 1.047 84 V CA 1.638 63.944 62.300 0.011 0.000 1.015 84 V CB -0.312 31.517 31.823 0.010 0.000 0.642 84 V HN 0.591 nan 8.190 nan 0.000 0.446 85 K N 0.206 120.611 120.400 0.008 0.000 2.032 85 K HA -0.195 4.125 4.320 0.000 0.000 0.209 85 K C 2.198 178.802 176.600 0.007 0.000 1.048 85 K CA 1.705 57.997 56.287 0.007 0.000 0.927 85 K CB -0.259 32.244 32.500 0.006 0.000 0.712 85 K HN 0.651 nan 8.250 nan 0.000 0.441 86 E N 0.660 120.865 120.200 0.007 0.000 2.208 86 E HA -0.125 4.225 4.350 0.000 0.000 0.193 86 E C 1.875 178.480 176.600 0.009 0.000 0.988 86 E CA 1.101 57.505 56.400 0.007 0.000 0.828 86 E CB -0.266 29.437 29.700 0.005 0.000 0.763 86 E HN 0.257 nan 8.360 nan 0.000 0.478 87 A N 1.731 124.558 122.820 0.011 0.000 1.898 87 A HA -0.192 4.128 4.320 0.000 0.000 0.216 87 A C 2.248 179.839 177.584 0.012 0.000 1.181 87 A CA 1.425 53.470 52.037 0.013 0.000 0.620 87 A CB -0.495 18.514 19.000 0.015 0.000 0.819 87 A HN 0.242 nan 8.150 nan 0.000 0.442 88 Q N -0.544 119.263 119.800 0.011 0.000 2.124 88 Q HA -0.091 4.249 4.340 0.000 0.000 0.202 88 Q C 2.370 178.376 176.000 0.010 0.000 0.977 88 Q CA 1.303 57.113 55.803 0.011 0.000 0.850 88 Q CB -0.368 28.376 28.738 0.010 0.000 0.901 88 Q HN 0.688 nan 8.270 nan 0.000 0.429 89 A N 1.178 124.003 122.820 0.008 0.000 1.898 89 A HA -0.055 4.265 4.320 0.000 0.000 0.216 89 A C 2.337 179.925 177.584 0.007 0.000 1.181 89 A CA 1.374 53.416 52.037 0.007 0.000 0.620 89 A CB -0.762 18.242 19.000 0.006 0.000 0.819 89 A HN 0.379 nan 8.150 nan 0.000 0.442 90 A N 0.024 122.849 122.820 0.008 0.000 1.908 90 A HA 0.083 4.403 4.320 0.000 0.000 0.218 90 A C 2.485 180.075 177.584 0.011 0.000 1.181 90 A CA 2.277 54.319 52.037 0.008 0.000 0.627 90 A CB -0.990 18.015 19.000 0.008 0.000 0.818 90 A HN 1.059 nan 8.150 nan 0.000 0.445 91 A N -0.802 122.026 122.820 0.013 0.000 1.898 91 A HA -0.123 4.197 4.320 0.000 0.000 0.216 91 A C 1.976 179.568 177.584 0.013 0.000 1.181 91 A CA 1.628 53.674 52.037 0.015 0.000 0.620 91 A CB -0.415 18.595 19.000 0.017 0.000 0.819 91 A HN 0.437 nan 8.150 nan 0.000 0.442 92 E N 0.115 120.321 120.200 0.011 0.000 2.085 92 E HA -0.216 4.134 4.350 0.000 0.000 0.194 92 E C 2.193 178.797 176.600 0.006 0.000 0.994 92 E CA 1.444 57.850 56.400 0.009 0.000 0.801 92 E CB -0.377 29.328 29.700 0.008 0.000 0.743 92 E HN 0.774 nan 8.360 nan 0.000 0.453 93 Q N 0.078 119.881 119.800 0.006 0.000 2.119 93 Q HA -0.142 4.198 4.340 0.000 0.000 0.201 93 Q C 2.276 178.276 176.000 0.001 0.000 0.972 93 Q CA 1.188 56.993 55.803 0.003 0.000 0.847 93 Q CB -0.258 28.483 28.738 0.004 0.000 0.903 93 Q HN 0.245 nan 8.270 nan 0.000 0.433 94 L N -1.082 120.143 121.223 0.004 0.000 2.456 94 L HA -0.013 4.327 4.340 0.000 0.000 0.224 94 L C 1.634 178.497 176.870 -0.013 0.000 1.148 94 L CA 1.360 56.201 54.840 0.001 0.000 0.825 94 L CB -0.396 41.671 42.059 0.013 0.000 0.937 94 L HN -0.117 nan 8.230 nan 0.000 0.450 95 K N 0.181 120.576 120.400 -0.009 0.000 2.152 95 K HA -0.146 4.174 4.320 0.000 0.000 0.206 95 K C 1.984 178.561 176.600 -0.039 0.000 1.048 95 K CA 1.811 58.089 56.287 -0.016 0.000 0.933 95 K CB -0.453 32.047 32.500 0.000 0.000 0.721 95 K HN 0.455 nan 8.250 nan 0.000 0.447 96 T N 0.557 115.093 114.554 -0.031 0.000 2.759 96 T HA -0.144 4.206 4.350 0.000 0.000 0.269 96 T C 1.795 176.456 174.700 -0.066 0.000 1.042 96 T CA 1.858 63.935 62.100 -0.038 0.000 1.140 96 T CB -0.260 68.594 68.868 -0.022 0.000 0.864 96 T HN 0.323 nan 8.240 nan 0.000 0.455 97 T N 1.282 115.795 114.554 -0.068 0.000 2.737 97 T HA -0.107 4.243 4.350 0.000 0.000 0.265 97 T C 2.352 176.937 174.700 -0.191 0.000 1.038 97 T CA 1.324 63.365 62.100 -0.098 0.000 1.144 97 T CB -0.709 68.122 68.868 -0.061 0.000 0.866 97 T HN 0.506 nan 8.240 nan 0.000 0.434 98 C N 2.007 121.183 119.300 -0.207 0.000 2.393 98 C HA -0.140 4.320 4.460 0.000 0.000 0.276 98 C C 2.618 177.240 174.990 -0.614 0.000 1.215 98 C CA 0.813 59.592 59.018 -0.398 0.000 1.743 98 C CB -1.650 25.965 27.740 -0.207 0.000 2.044 98 C HN 0.638 nan 8.230 nan 0.000 0.464 99 N N 1.419 119.952 118.700 -0.278 0.000 2.142 99 N HA -0.036 4.704 4.740 0.000 0.000 0.186 99 N C 1.910 177.342 175.510 -0.130 0.000 1.023 99 N CA 1.251 54.212 53.050 -0.149 0.000 0.852 99 N CB -0.290 38.171 38.487 -0.043 0.000 0.998 99 N HN 0.546 nan 8.380 nan 0.000 0.424 100 A N 0.330 123.069 122.820 -0.136 0.000 1.902 100 A HA -0.194 4.126 4.320 0.000 0.000 0.217 100 A C 2.456 179.970 177.584 -0.116 0.000 1.181 100 A CA 1.239 53.213 52.037 -0.104 0.000 0.623 100 A CB -1.188 17.761 19.000 -0.086 0.000 0.818 100 A HN 0.560 nan 8.150 nan 0.000 0.443 101 C N -0.820 118.381 119.300 -0.164 0.000 2.466 101 C HA -0.051 4.409 4.460 0.000 0.000 0.278 101 C C 2.550 177.579 174.990 0.065 0.000 1.288 101 C CA 1.231 60.200 59.018 -0.081 0.000 1.722 101 C CB -1.574 26.027 27.740 -0.232 0.000 2.017 101 C HN 0.750 nan 8.230 nan 0.000 0.488 102 H N -0.540 118.533 119.070 0.005 0.000 2.353 102 H HA -0.170 4.386 4.556 -0.000 0.000 0.300 102 H C 2.373 177.696 175.328 -0.009 0.000 1.090 102 H CA 1.637 57.701 56.048 0.027 0.000 1.327 102 H CB -0.172 29.601 29.762 0.018 0.000 1.383 102 H HN 0.553 nan 8.280 nan 0.000 0.508 103 Q N 0.955 120.796 119.800 0.068 0.000 2.112 103 Q HA -0.176 4.164 4.340 0.000 0.000 0.206 103 Q C 1.745 177.695 176.000 -0.084 0.000 0.987 103 Q CA 1.726 57.522 55.803 -0.012 0.000 0.858 103 Q CB 0.212 28.923 28.738 -0.046 0.000 0.905 103 Q HN 0.431 nan 8.270 nan 0.000 0.420 104 K N -1.835 118.451 120.400 -0.191 0.000 2.202 104 K HA -0.015 4.305 4.320 0.000 0.000 0.201 104 K C 1.006 177.345 176.600 -0.434 0.000 1.051 104 K CA 0.814 56.833 56.287 -0.448 0.000 0.977 104 K CB 0.404 32.389 32.500 -0.858 0.000 0.792 104 K HN 0.268 nan 8.250 nan 0.000 0.469 105 Y N -0.302 120.050 120.300 0.087 0.000 2.432 105 Y HA 0.221 4.771 4.550 0.000 0.000 0.252 105 Y C 1.062 177.012 175.900 0.082 0.000 1.097 105 Y CA -0.755 57.404 58.100 0.098 0.000 1.250 105 Y CB 0.869 39.464 38.460 0.224 0.000 1.245 105 Y HN -0.141 nan 8.280 nan 0.000 0.522 106 R N 0.000 120.624 120.500 0.206 0.000 2.786 106 R HA 0.000 4.340 4.340 0.000 0.000 0.208 106 R CA 0.000 56.170 56.100 0.117 0.000 0.921 106 R CB 0.000 30.330 30.300 0.050 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535