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 3iq6_1_B 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 0.000 177.592 177.584 0.013 0.000 1.274 1 A CA 0.000 52.041 52.037 0.007 0.000 0.836 1 A CB 0.000 19.003 19.000 0.005 0.000 0.831 2 D N 0.270 120.680 120.400 0.017 0.000 2.478 2 D HA 0.008 4.650 4.640 0.003 0.000 0.234 2 D C 1.291 177.614 176.300 0.038 0.000 1.154 2 D CA 0.097 54.111 54.000 0.024 0.000 0.874 2 D CB 0.744 41.558 40.800 0.023 0.000 1.198 2 D HN 0.503 nan 8.370 nan 0.000 0.455 3 L N 3.086 124.343 121.223 0.057 0.000 2.046 3 L HA -0.180 4.162 4.340 0.003 0.000 0.208 3 L C 2.019 178.948 176.870 0.097 0.000 1.077 3 L CA 1.358 56.256 54.840 0.097 0.000 0.747 3 L CB -0.126 42.020 42.059 0.144 0.000 0.896 3 L HN 0.540 nan 8.230 nan 0.000 0.432 4 E N -0.241 120.004 120.200 0.075 0.000 2.058 4 E HA -0.257 4.095 4.350 0.003 0.000 0.194 4 E C 1.694 178.327 176.600 0.056 0.000 0.997 4 E CA 1.485 57.925 56.400 0.065 0.000 0.801 4 E CB -0.161 29.565 29.700 0.044 0.000 0.746 4 E HN 0.550 nan 8.360 nan 0.000 0.450 5 D N 0.619 121.044 120.400 0.042 0.000 2.144 5 D HA -0.110 4.532 4.640 0.003 0.000 0.199 5 D C 1.676 177.997 176.300 0.035 0.000 0.984 5 D CA 0.694 54.714 54.000 0.032 0.000 0.834 5 D CB -0.270 40.543 40.800 0.022 0.000 0.955 5 D HN 0.118 nan 8.370 nan 0.000 0.465 6 N N 0.190 118.913 118.700 0.038 0.000 2.244 6 N HA -0.065 4.677 4.740 0.003 0.000 0.183 6 N C 1.839 177.384 175.510 0.060 0.000 1.016 6 N CA 0.557 53.625 53.050 0.030 0.000 0.866 6 N CB -0.065 38.425 38.487 0.004 0.000 0.980 6 N HN 0.169 nan 8.380 nan 0.000 0.430 7 M N 0.798 120.455 119.600 0.094 0.000 2.099 7 M HA -0.085 4.397 4.480 0.003 0.000 0.262 7 M C 2.015 178.372 176.300 0.094 0.000 1.067 7 M CA 1.135 56.512 55.300 0.129 0.000 1.124 7 M CB -1.080 31.617 32.600 0.161 0.000 1.353 7 M HN 0.005 nan 8.290 nan 0.000 0.410 8 E N 0.086 120.327 120.200 0.069 0.000 2.130 8 E HA -0.143 4.209 4.350 0.003 0.000 0.196 8 E C 1.793 178.420 176.600 0.045 0.000 0.998 8 E CA 2.011 58.441 56.400 0.051 0.000 0.806 8 E CB -0.133 29.589 29.700 0.038 0.000 0.738 8 E HN 0.417 nan 8.360 nan 0.000 0.459 9 T N 0.851 115.430 114.554 0.041 0.000 2.777 9 T HA -0.095 4.257 4.350 0.003 0.000 0.266 9 T C 1.565 176.288 174.700 0.038 0.000 1.040 9 T CA 0.802 62.921 62.100 0.032 0.000 1.141 9 T CB -0.149 68.732 68.868 0.022 0.000 0.868 9 T HN 0.073 nan 8.240 nan 0.000 0.444 10 L N 1.794 123.048 121.223 0.052 0.000 2.012 10 L HA -0.096 4.245 4.340 0.003 0.000 0.210 10 L C 2.392 179.298 176.870 0.061 0.000 1.073 10 L CA 1.793 56.670 54.840 0.061 0.000 0.748 10 L CB -1.507 40.606 42.059 0.090 0.000 0.891 10 L HN 0.280 nan 8.230 nan 0.000 0.431 11 N N -0.128 118.614 118.700 0.070 0.000 2.084 11 N HA -0.184 4.558 4.740 0.003 0.000 0.190 11 N C 1.465 177.002 175.510 0.045 0.000 1.030 11 N CA 1.511 54.600 53.050 0.065 0.000 0.849 11 N CB 0.021 38.550 38.487 0.069 0.000 1.012 11 N HN 0.227 nan 8.380 nan 0.000 0.423 12 D N 0.046 120.469 120.400 0.038 0.000 2.088 12 D HA -0.137 4.505 4.640 0.003 0.000 0.191 12 D C 1.485 177.801 176.300 0.026 0.000 0.992 12 D CA 1.282 55.299 54.000 0.029 0.000 0.831 12 D CB -0.862 39.952 40.800 0.024 0.000 0.973 12 D HN 0.388 nan 8.370 nan 0.000 0.447 13 N N 0.077 118.793 118.700 0.026 0.000 2.272 13 N HA -0.125 4.617 4.740 0.003 0.000 0.185 13 N C 1.585 177.109 175.510 0.024 0.000 1.014 13 N CA 0.239 53.302 53.050 0.022 0.000 0.870 13 N CB -0.093 38.406 38.487 0.020 0.000 0.975 13 N HN 0.056 nan 8.380 nan 0.000 0.433 14 L N 1.560 122.802 121.223 0.031 0.000 1.976 14 L HA -0.129 4.213 4.340 0.003 0.000 0.209 14 L C 1.695 178.581 176.870 0.026 0.000 1.071 14 L CA 1.769 56.627 54.840 0.031 0.000 0.746 14 L CB -0.456 41.627 42.059 0.039 0.000 0.890 14 L HN 0.028 nan 8.230 nan 0.000 0.432 15 K N -0.826 119.590 120.400 0.027 0.000 2.074 15 K HA -0.170 4.152 4.320 0.003 0.000 0.209 15 K C 2.031 178.643 176.600 0.019 0.000 1.048 15 K CA 1.700 58.001 56.287 0.023 0.000 0.926 15 K CB -0.928 31.586 32.500 0.023 0.000 0.713 15 K HN 0.293 nan 8.250 nan 0.000 0.444 16 V N 2.147 122.072 119.914 0.018 0.000 2.380 16 V HA -0.244 3.878 4.120 0.003 0.000 0.251 16 V C 2.269 178.371 176.094 0.014 0.000 1.063 16 V CA 1.636 63.945 62.300 0.015 0.000 1.055 16 V CB -0.411 31.420 31.823 0.014 0.000 0.657 16 V HN 0.273 nan 8.190 nan 0.000 0.455 17 I N -0.402 120.177 120.570 0.015 0.000 2.353 17 I HA -0.187 3.985 4.170 0.003 0.000 0.248 17 I C 2.352 178.477 176.117 0.014 0.000 1.119 17 I CA 1.353 62.661 61.300 0.014 0.000 1.417 17 I CB -0.379 37.631 38.000 0.016 0.000 1.078 17 I HN 0.388 nan 8.210 nan 0.000 0.421 18 E N 1.064 121.273 120.200 0.015 0.000 2.347 18 E HA -0.141 4.211 4.350 0.003 0.000 0.196 18 E C 1.158 177.766 176.600 0.012 0.000 1.008 18 E CA 0.729 57.138 56.400 0.014 0.000 0.852 18 E CB 0.064 29.773 29.700 0.016 0.000 0.783 18 E HN 0.493 nan 8.360 nan 0.000 0.505 19 K N 0.331 120.738 120.400 0.012 0.000 2.414 19 K HA 0.300 4.622 4.320 0.003 0.000 0.204 19 K C -0.027 176.579 176.600 0.009 0.000 1.026 19 K CA -0.314 55.979 56.287 0.010 0.000 1.108 19 K CB 1.359 33.865 32.500 0.011 0.000 0.855 19 K HN -0.061 nan 8.250 nan 0.000 0.517 20 A N 1.181 124.007 122.820 0.010 0.000 2.445 20 A HA 0.059 4.381 4.320 0.003 0.000 0.242 20 A C -0.036 177.553 177.584 0.008 0.000 1.075 20 A CA -0.014 52.028 52.037 0.009 0.000 0.777 20 A CB 0.289 19.294 19.000 0.009 0.000 1.013 20 A HN 0.138 nan 8.150 nan 0.000 0.493 21 D N -0.301 120.103 120.400 0.007 0.000 2.338 21 D HA 0.077 4.719 4.640 0.003 0.000 0.224 21 D C 0.390 176.694 176.300 0.006 0.000 0.967 21 D CA 1.465 55.469 54.000 0.006 0.000 0.896 21 D CB 0.081 40.884 40.800 0.006 0.000 1.028 21 D HN 0.833 nan 8.370 nan 0.000 0.493 22 N N -1.085 117.619 118.700 0.006 0.000 2.457 22 N HA 0.534 5.275 4.740 0.003 0.000 0.290 22 N C 0.270 175.785 175.510 0.007 0.000 1.232 22 N CA -0.599 52.455 53.050 0.006 0.000 0.852 22 N CB 1.390 39.881 38.487 0.006 0.000 1.313 22 N HN -0.124 nan 8.380 nan 0.000 0.522 23 A N -0.092 122.733 122.820 0.007 0.000 2.015 23 A HA 0.073 4.394 4.320 0.003 0.000 0.219 23 A C 2.041 179.629 177.584 0.007 0.000 1.163 23 A CA 1.546 53.587 52.037 0.008 0.000 0.646 23 A CB -1.389 17.617 19.000 0.010 0.000 0.806 23 A HN 0.821 nan 8.150 nan 0.000 0.448 24 A N -0.983 121.841 122.820 0.006 0.000 1.969 24 A HA -0.123 4.199 4.320 0.003 0.000 0.218 24 A C 2.078 179.664 177.584 0.004 0.000 1.169 24 A CA 1.653 53.693 52.037 0.005 0.000 0.635 24 A CB -0.363 18.640 19.000 0.004 0.000 0.810 24 A HN 0.571 nan 8.150 nan 0.000 0.445 25 Q N -0.684 119.119 119.800 0.005 0.000 2.083 25 Q HA -0.064 4.278 4.340 0.003 0.000 0.198 25 Q C 2.055 178.059 176.000 0.006 0.000 0.969 25 Q CA 1.612 57.418 55.803 0.006 0.000 0.838 25 Q CB -0.210 28.532 28.738 0.007 0.000 0.900 25 Q HN 0.433 nan 8.270 nan 0.000 0.436 26 V N 1.100 121.017 119.914 0.006 0.000 2.343 26 V HA -0.291 3.831 4.120 0.003 0.000 0.247 26 V C 1.937 178.034 176.094 0.004 0.000 1.051 26 V CA 1.826 64.130 62.300 0.007 0.000 1.036 26 V CB -0.422 31.406 31.823 0.008 0.000 0.654 26 V HN 0.325 nan 8.190 nan 0.000 0.451 27 K N 0.027 120.429 120.400 0.002 0.000 2.025 27 K HA -0.221 4.101 4.320 0.003 0.000 0.207 27 K C 1.979 178.577 176.600 -0.004 0.000 1.049 27 K CA 1.892 58.177 56.287 -0.002 0.000 0.933 27 K CB -0.365 32.134 32.500 -0.002 0.000 0.714 27 K HN 0.549 nan 8.250 nan 0.000 0.438 28 D N 0.773 121.172 120.400 -0.001 0.000 2.104 28 D HA -0.171 4.471 4.640 0.003 0.000 0.194 28 D C 1.852 178.151 176.300 -0.000 0.000 0.994 28 D CA 1.603 55.602 54.000 -0.002 0.000 0.830 28 D CB 0.028 40.828 40.800 0.000 0.000 0.959 28 D HN 0.190 nan 8.370 nan 0.000 0.452 29 A N 0.239 123.061 122.820 0.003 0.000 1.883 29 A HA -0.124 4.198 4.320 0.003 0.000 0.217 29 A C 2.457 180.045 177.584 0.006 0.000 1.186 29 A CA 1.350 53.391 52.037 0.006 0.000 0.624 29 A CB -1.024 17.982 19.000 0.010 0.000 0.822 29 A HN 0.394 nan 8.150 nan 0.000 0.444 30 L N -0.814 120.411 121.223 0.004 0.000 2.042 30 L HA -0.188 4.154 4.340 0.003 0.000 0.210 30 L C 2.798 179.666 176.870 -0.004 0.000 1.076 30 L CA 1.841 56.683 54.840 0.003 0.000 0.749 30 L CB -0.960 41.099 42.059 -0.001 0.000 0.893 30 L HN 0.361 nan 8.230 nan 0.000 0.432 31 T N -0.845 113.703 114.554 -0.010 0.000 2.788 31 T HA -0.215 4.136 4.350 0.003 0.000 0.268 31 T C 1.965 176.657 174.700 -0.014 0.000 1.044 31 T CA 1.340 63.430 62.100 -0.017 0.000 1.139 31 T CB -0.050 68.807 68.868 -0.019 0.000 0.867 31 T HN 0.107 nan 8.240 nan 0.000 0.454 32 K N 0.664 121.060 120.400 -0.007 0.000 2.097 32 K HA 0.145 4.467 4.320 0.003 0.000 0.205 32 K C 2.188 178.787 176.600 -0.002 0.000 1.050 32 K CA 1.090 57.375 56.287 -0.004 0.000 0.938 32 K CB -0.165 32.336 32.500 0.001 0.000 0.718 32 K HN 0.338 nan 8.250 nan 0.000 0.442 33 M N -0.787 118.816 119.600 0.005 0.000 2.132 33 M HA -0.083 4.399 4.480 0.003 0.000 0.263 33 M C 2.196 178.499 176.300 0.006 0.000 1.065 33 M CA 1.545 56.853 55.300 0.013 0.000 1.122 33 M CB -0.236 32.378 32.600 0.023 0.000 1.365 33 M HN 0.182 nan 8.290 nan 0.000 0.411 34 A N 0.480 123.300 122.820 -0.001 0.000 1.972 34 A HA -0.020 4.302 4.320 0.003 0.000 0.219 34 A C 2.353 179.921 177.584 -0.027 0.000 1.169 34 A CA 1.841 53.873 52.037 -0.009 0.000 0.635 34 A CB -0.753 18.235 19.000 -0.020 0.000 0.810 34 A HN 0.492 nan 8.150 nan 0.000 0.446 35 A N -0.140 122.663 122.820 -0.028 0.000 1.872 35 A HA 0.256 4.578 4.320 0.003 0.000 0.214 35 A C 2.516 180.073 177.584 -0.045 0.000 1.187 35 A CA 1.812 53.828 52.037 -0.036 0.000 0.614 35 A CB -1.060 17.924 19.000 -0.027 0.000 0.826 35 A HN 0.977 nan 8.150 nan 0.000 0.442 36 A N 0.179 122.977 122.820 -0.037 0.000 1.865 36 A HA 0.083 4.405 4.320 0.003 0.000 0.217 36 A C 2.560 180.077 177.584 -0.110 0.000 1.191 36 A CA 2.533 54.541 52.037 -0.048 0.000 0.623 36 A CB -1.300 17.691 19.000 -0.016 0.000 0.826 36 A HN 1.168 nan 8.150 nan 0.000 0.444 37 A N -0.179 122.583 122.820 -0.096 0.000 1.903 37 A HA 0.001 4.323 4.320 0.003 0.000 0.219 37 A C 2.557 179.992 177.584 -0.249 0.000 1.191 37 A CA 2.869 54.802 52.037 -0.174 0.000 0.638 37 A CB -1.257 17.739 19.000 -0.006 0.000 0.823 37 A HN 1.234 nan 8.150 nan 0.000 0.451 38 A N -0.242 122.506 122.820 -0.119 0.000 1.851 38 A HA -0.238 4.084 4.320 0.003 0.000 0.216 38 A C 1.866 179.399 177.584 -0.086 0.000 1.195 38 A CA 2.277 54.257 52.037 -0.095 0.000 0.622 38 A CB -0.891 18.063 19.000 -0.076 0.000 0.831 38 A HN 0.546 nan 8.150 nan 0.000 0.444 39 D N -0.630 119.719 120.400 -0.086 0.000 2.351 39 D HA 0.084 4.726 4.640 0.003 0.000 0.216 39 D C 1.618 177.870 176.300 -0.081 0.000 0.968 39 D CA 1.095 55.062 54.000 -0.055 0.000 0.899 39 D CB -0.097 40.678 40.800 -0.042 0.000 0.907 39 D HN 0.353 nan 8.370 nan 0.000 0.514 40 A N -1.107 121.575 122.820 -0.231 0.000 2.132 40 A HA 0.054 4.376 4.320 0.003 0.000 0.213 40 A C 1.825 179.191 177.584 -0.364 0.000 1.154 40 A CA 0.065 51.880 52.037 -0.370 0.000 0.753 40 A CB -0.980 17.584 19.000 -0.727 0.000 0.826 40 A HN 0.433 nan 8.150 nan 0.000 0.469 41 W N 2.122 123.139 121.300 -0.472 0.000 2.315 41 W HA -0.311 4.351 4.660 0.002 0.000 0.323 41 W C 2.492 179.023 176.519 0.021 0.000 1.233 41 W CA 3.076 60.312 57.345 -0.183 0.000 1.267 41 W CB -0.279 29.096 29.460 -0.142 0.000 1.160 41 W HN 0.411 nan 8.180 nan 0.000 0.474 42 S N -0.284 115.561 115.700 0.241 0.000 2.603 42 S HA 0.259 4.731 4.470 0.003 0.000 0.229 42 S C 0.810 175.441 174.600 0.051 0.000 0.972 42 S CA 0.228 58.504 58.200 0.126 0.000 0.935 42 S CB -1.004 62.294 63.200 0.162 0.000 0.769 42 S HN 0.301 nan 8.310 nan 0.000 0.536 43 A N 1.668 124.546 122.820 0.097 0.000 2.371 43 A HA 0.561 4.883 4.320 0.003 0.000 0.257 43 A C 0.267 177.862 177.584 0.017 0.000 1.089 43 A CA -0.354 51.735 52.037 0.088 0.000 0.794 43 A CB 0.248 19.339 19.000 0.152 0.000 1.029 43 A HN 0.308 nan 8.150 nan 0.000 0.488 44 T N 4.405 118.895 114.554 -0.108 0.000 2.786 44 T HA 0.582 4.934 4.350 0.003 0.000 0.283 44 T C -2.553 171.976 174.700 -0.284 0.000 0.992 44 T CA -0.838 61.084 62.100 -0.296 0.000 0.954 44 T CB 1.308 70.037 68.868 -0.231 0.000 0.934 44 T HN 0.644 nan 8.240 nan 0.000 0.440 45 P HA 0.307 nan 4.420 nan 0.000 0.277 45 P C -2.280 174.905 177.300 -0.192 0.000 1.240 45 P CA -1.680 61.259 63.100 -0.269 0.000 0.798 45 P CB 1.055 32.553 31.700 -0.336 0.000 0.979 46 P HA -0.208 nan 4.420 nan 0.000 0.216 46 P C 1.276 178.533 177.300 -0.072 0.000 1.167 46 P CA 2.109 65.170 63.100 -0.065 0.000 0.914 46 P CB -0.163 31.520 31.700 -0.028 0.000 0.793 47 K N -1.054 119.317 120.400 -0.049 0.000 2.589 47 K HA -0.070 4.252 4.320 0.003 0.000 0.195 47 K C 1.043 177.604 176.600 -0.064 0.000 1.040 47 K CA 0.783 57.054 56.287 -0.026 0.000 0.950 47 K CB -0.386 32.136 32.500 0.037 0.000 0.781 47 K HN 0.295 nan 8.250 nan 0.000 0.486 48 L N -0.640 120.494 121.223 -0.149 0.000 3.229 48 L HA 0.130 4.471 4.340 0.003 0.000 0.286 48 L C 1.164 177.923 176.870 -0.185 0.000 1.239 48 L CA -0.114 54.608 54.840 -0.197 0.000 1.035 48 L CB 0.407 42.251 42.059 -0.358 0.000 1.408 48 L HN 0.032 nan 8.230 nan 0.000 0.593 49 E N 1.215 121.331 120.200 -0.139 0.000 2.118 49 E HA -0.251 4.101 4.350 0.003 0.000 0.195 49 E C 1.450 177.992 176.600 -0.097 0.000 0.992 49 E CA 1.829 58.160 56.400 -0.116 0.000 0.804 49 E CB 0.163 29.813 29.700 -0.083 0.000 0.741 49 E HN 0.589 nan 8.360 nan 0.000 0.458 50 D N 0.649 121.000 120.400 -0.082 0.000 2.194 50 D HA -0.094 4.547 4.640 0.003 0.000 0.204 50 D C 0.710 176.964 176.300 -0.076 0.000 0.964 50 D CA 0.645 54.605 54.000 -0.067 0.000 0.846 50 D CB -0.122 40.648 40.800 -0.049 0.000 0.962 50 D HN -0.180 nan 8.370 nan 0.000 0.490 51 K N 0.640 120.983 120.400 -0.095 0.000 2.402 51 K HA 0.050 4.372 4.320 0.003 0.000 0.265 51 K C 0.318 176.848 176.600 -0.116 0.000 0.978 51 K CA 0.000 56.224 56.287 -0.104 0.000 0.913 51 K CB 0.499 32.920 32.500 -0.133 0.000 0.954 51 K HN 0.185 nan 8.250 nan 0.000 0.511 52 S N 1.372 117.006 115.700 -0.109 0.000 2.537 52 S HA 0.211 4.683 4.470 0.003 0.000 0.275 52 S C -1.752 172.751 174.600 -0.163 0.000 1.272 52 S CA -1.437 56.697 58.200 -0.111 0.000 1.050 52 S CB 0.868 64.019 63.200 -0.081 0.000 0.961 52 S HN 0.201 nan 8.310 nan 0.000 0.496 53 P HA -0.060 nan 4.420 nan 0.000 0.220 53 P C 0.001 177.108 177.300 -0.321 0.000 1.144 53 P CA 1.101 64.069 63.100 -0.220 0.000 0.800 53 P CB 0.087 31.693 31.700 -0.156 0.000 0.772 54 D N -1.993 118.256 120.400 -0.252 0.000 2.369 54 D HA 0.028 4.669 4.640 0.003 0.000 0.211 54 D C 0.552 176.731 176.300 -0.202 0.000 1.077 54 D CA 0.249 54.074 54.000 -0.291 0.000 0.842 54 D CB -0.272 40.490 40.800 -0.064 0.000 0.947 54 D HN 0.186 nan 8.370 nan 0.000 0.509 55 S N 0.814 116.405 115.700 -0.181 0.000 2.584 55 S HA 0.133 4.605 4.470 0.003 0.000 0.270 55 S C -1.329 173.247 174.600 -0.041 0.000 1.346 55 S CA -0.888 57.262 58.200 -0.083 0.000 1.018 55 S CB 1.611 64.755 63.200 -0.093 0.000 0.899 55 S HN -0.114 nan 8.310 nan 0.000 0.542 56 P HA -0.114 nan 4.420 nan 0.000 0.216 56 P C 0.891 178.221 177.300 0.050 0.000 1.150 56 P CA 1.310 64.462 63.100 0.086 0.000 0.837 56 P CB -0.018 31.724 31.700 0.070 0.000 0.786 57 E N -0.503 119.695 120.200 -0.003 0.000 2.058 57 E HA -0.137 4.215 4.350 0.003 0.000 0.194 57 E C 2.217 178.660 176.600 -0.262 0.000 0.997 57 E CA 1.354 57.713 56.400 -0.069 0.000 0.801 57 E CB -0.827 28.819 29.700 -0.090 0.000 0.746 57 E HN 0.124 nan 8.360 nan 0.000 0.450 58 M N -0.372 119.069 119.600 -0.265 0.000 2.229 58 M HA -0.092 4.390 4.480 0.003 0.000 0.264 58 M C 1.825 177.994 176.300 -0.219 0.000 1.063 58 M CA 1.632 56.743 55.300 -0.315 0.000 1.114 58 M CB -0.933 31.448 32.600 -0.366 0.000 1.387 58 M HN 0.288 nan 8.290 nan 0.000 0.420 59 H N -0.977 118.017 119.070 -0.126 0.000 2.428 59 H HA -0.128 4.430 4.556 0.002 0.000 0.296 59 H C 1.790 177.086 175.328 -0.052 0.000 1.062 59 H CA 1.183 57.170 56.048 -0.102 0.000 1.350 59 H CB 0.233 29.970 29.762 -0.041 0.000 1.403 59 H HN 0.327 nan 8.280 nan 0.000 0.533 60 D N -0.106 120.358 120.400 0.106 0.000 2.123 60 D HA -0.161 4.481 4.640 0.003 0.000 0.200 60 D C 1.938 178.302 176.300 0.106 0.000 0.976 60 D CA 0.495 54.571 54.000 0.126 0.000 0.831 60 D CB -0.186 40.734 40.800 0.200 0.000 0.974 60 D HN 0.211 nan 8.370 nan 0.000 0.469 61 F N 1.609 121.427 119.950 -0.220 0.000 2.043 61 F HA -0.129 4.400 4.527 0.002 0.000 0.297 61 F C 2.304 177.887 175.800 -0.362 0.000 1.121 61 F CA 1.783 59.566 58.000 -0.362 0.000 1.199 61 F CB -0.237 38.425 39.000 -0.564 0.000 0.968 61 F HN -0.145 nan 8.300 nan 0.000 0.478 62 R N -0.989 119.344 120.500 -0.278 0.000 2.152 62 R HA -0.214 4.128 4.340 0.003 0.000 0.232 62 R C 2.388 178.450 176.300 -0.396 0.000 1.117 62 R CA 1.260 57.026 56.100 -0.556 0.000 0.981 62 R CB -0.902 28.785 30.300 -1.023 0.000 0.870 62 R HN 0.500 nan 8.270 nan 0.000 0.451 63 H N 0.193 119.113 119.070 -0.250 0.000 2.423 63 H HA -0.037 4.521 4.556 0.003 0.000 0.297 63 H C 1.878 177.231 175.328 0.042 0.000 1.075 63 H CA 1.606 57.665 56.048 0.017 0.000 1.342 63 H CB 0.069 29.893 29.762 0.104 0.000 1.395 63 H HN 0.283 nan 8.280 nan 0.000 0.530 64 G N -0.409 108.354 108.800 -0.062 0.000 2.422 64 G HA2 -0.221 3.741 3.960 0.003 0.000 0.218 64 G HA3 -0.221 3.741 3.960 0.003 0.000 0.218 64 G C 1.663 176.464 174.900 -0.164 0.000 1.146 64 G CA 0.339 45.341 45.100 -0.163 0.000 0.769 64 G HN 0.393 nan 8.290 nan 0.000 0.547 65 F N -0.913 118.973 119.950 -0.106 0.000 2.186 65 F HA 0.017 4.546 4.527 0.003 0.000 0.299 65 F C 2.545 178.459 175.800 0.189 0.000 1.090 65 F CA 0.158 58.160 58.000 0.003 0.000 1.307 65 F CB 0.006 39.015 39.000 0.015 0.000 1.019 65 F HN 0.083 nan 8.300 nan 0.000 0.489 66 W N 0.277 121.713 121.300 0.227 0.000 2.358 66 W HA -0.163 4.498 4.660 0.001 0.000 0.303 66 W C 2.255 178.770 176.519 -0.008 0.000 1.208 66 W CA 0.655 58.053 57.345 0.089 0.000 1.274 66 W CB -0.975 28.480 29.460 -0.007 0.000 1.138 66 W HN -0.039 nan 8.180 nan 0.000 0.515 67 I N -0.266 120.401 120.570 0.161 0.000 2.226 67 I HA -0.266 3.906 4.170 0.003 0.000 0.245 67 I C 2.335 178.515 176.117 0.105 0.000 1.100 67 I CA 1.126 62.478 61.300 0.087 0.000 1.374 67 I CB -1.722 36.318 38.000 0.067 0.000 1.057 67 I HN -0.043 nan 8.210 nan 0.000 0.413 68 L N 1.078 122.378 121.223 0.129 0.000 1.994 68 L HA -0.165 4.176 4.340 0.003 0.000 0.208 68 L C 2.452 179.401 176.870 0.132 0.000 1.071 68 L CA 1.803 56.719 54.840 0.126 0.000 0.745 68 L CB -0.617 41.549 42.059 0.179 0.000 0.892 68 L HN 0.075 nan 8.230 nan 0.000 0.431 69 I N -0.525 120.149 120.570 0.172 0.000 2.194 69 I HA -0.295 3.877 4.170 0.003 0.000 0.246 69 I C 2.432 178.619 176.117 0.116 0.000 1.093 69 I CA 1.486 62.865 61.300 0.133 0.000 1.355 69 I CB -1.054 37.041 38.000 0.158 0.000 1.046 69 I HN 0.465 nan 8.210 nan 0.000 0.413 70 G N -0.170 108.702 108.800 0.120 0.000 2.418 70 G HA2 -0.244 3.717 3.960 0.003 0.000 0.217 70 G HA3 -0.244 3.717 3.960 0.003 0.000 0.217 70 G C 1.544 176.513 174.900 0.114 0.000 1.158 70 G CA 0.410 45.583 45.100 0.121 0.000 0.771 70 G HN 0.431 nan 8.290 nan 0.000 0.545 71 Q N -0.363 119.487 119.800 0.083 0.000 2.297 71 Q HA 0.128 4.470 4.340 0.003 0.000 0.204 71 Q C 2.474 178.509 176.000 0.058 0.000 0.962 71 Q CA 0.452 56.290 55.803 0.057 0.000 0.879 71 Q CB -0.045 28.720 28.738 0.047 0.000 0.947 71 Q HN 0.535 nan 8.270 nan 0.000 0.462 72 I N -0.366 120.249 120.570 0.075 0.000 2.333 72 I HA -0.245 3.926 4.170 0.003 0.000 0.246 72 I C 2.423 178.586 176.117 0.077 0.000 1.106 72 I CA 0.948 62.283 61.300 0.059 0.000 1.411 72 I CB -0.434 37.597 38.000 0.052 0.000 1.082 72 I HN 0.339 nan 8.210 nan 0.000 0.420 73 H N 0.982 120.035 119.070 -0.029 0.000 2.265 73 H HA -0.306 4.253 4.556 0.004 0.000 0.293 73 H C 1.937 177.225 175.328 -0.066 0.000 1.089 73 H CA 2.333 58.340 56.048 -0.069 0.000 1.244 73 H CB 0.085 29.832 29.762 -0.024 0.000 1.355 73 H HN 0.267 nan 8.280 nan 0.000 0.485 74 D N -0.218 120.151 120.400 -0.053 0.000 2.097 74 D HA -0.121 4.521 4.640 0.003 0.000 0.195 74 D C 2.344 178.639 176.300 -0.009 0.000 0.989 74 D CA 1.480 55.433 54.000 -0.078 0.000 0.827 74 D CB -0.354 40.414 40.800 -0.053 0.000 0.966 74 D HN 0.514 nan 8.370 nan 0.000 0.456 75 A N 0.569 123.390 122.820 0.003 0.000 1.892 75 A HA -0.205 4.117 4.320 0.003 0.000 0.218 75 A C 2.375 179.960 177.584 0.001 0.000 1.188 75 A CA 1.296 53.338 52.037 0.009 0.000 0.631 75 A CB -1.064 17.944 19.000 0.014 0.000 0.822 75 A HN 0.417 nan 8.150 nan 0.000 0.447 76 L N -1.285 119.921 121.223 -0.028 0.000 1.990 76 L HA -0.241 4.101 4.340 0.003 0.000 0.213 76 L C 2.720 179.560 176.870 -0.051 0.000 1.072 76 L CA 2.133 56.937 54.840 -0.060 0.000 0.755 76 L CB -0.802 41.190 42.059 -0.112 0.000 0.889 76 L HN 0.539 nan 8.230 nan 0.000 0.432 77 H N -0.154 118.928 119.070 0.020 0.000 2.319 77 H HA -0.198 4.360 4.556 0.003 0.000 0.297 77 H C 2.356 177.679 175.328 -0.008 0.000 1.097 77 H CA 1.646 57.693 56.048 -0.001 0.000 1.285 77 H CB -0.443 29.292 29.762 -0.045 0.000 1.368 77 H HN 0.341 nan 8.280 nan 0.000 0.495 78 L N 0.024 121.311 121.223 0.107 0.000 2.012 78 L HA -0.171 4.171 4.340 0.003 0.000 0.210 78 L C 2.915 179.809 176.870 0.041 0.000 1.073 78 L CA 1.134 56.007 54.840 0.055 0.000 0.748 78 L CB -0.612 41.467 42.059 0.032 0.000 0.891 78 L HN 0.209 nan 8.230 nan 0.000 0.431 79 A N -0.047 122.792 122.820 0.031 0.000 1.972 79 A HA -0.228 4.093 4.320 0.003 0.000 0.219 79 A C 2.005 179.604 177.584 0.025 0.000 1.169 79 A CA 2.004 54.054 52.037 0.021 0.000 0.635 79 A CB -0.821 18.186 19.000 0.012 0.000 0.810 79 A HN 0.561 nan 8.150 nan 0.000 0.446 80 N N -0.594 118.129 118.700 0.039 0.000 2.331 80 N HA -0.109 4.633 4.740 0.003 0.000 0.180 80 N C 1.081 176.618 175.510 0.044 0.000 1.019 80 N CA 0.991 54.068 53.050 0.046 0.000 0.881 80 N CB -0.089 38.446 38.487 0.079 0.000 0.972 80 N HN 0.619 nan 8.380 nan 0.000 0.435 81 E N -0.114 120.113 120.200 0.045 0.000 2.502 81 E HA 0.054 4.406 4.350 0.003 0.000 0.194 81 E C 1.039 177.652 176.600 0.020 0.000 1.062 81 E CA 0.061 56.479 56.400 0.030 0.000 0.867 81 E CB 0.228 29.944 29.700 0.026 0.000 0.888 81 E HN 0.408 nan 8.360 nan 0.000 0.510 82 G N 2.166 110.978 108.800 0.020 0.000 2.184 82 G HA2 -0.364 3.598 3.960 0.003 0.000 0.264 82 G HA3 -0.364 3.598 3.960 0.003 0.000 0.264 82 G C 0.389 175.296 174.900 0.013 0.000 0.975 82 G CA 0.272 45.380 45.100 0.014 0.000 0.642 82 G HN 0.237 nan 8.290 nan 0.000 0.536 83 K N 1.277 121.686 120.400 0.014 0.000 2.449 83 K HA 0.430 4.751 4.320 0.003 0.000 0.237 83 K C 1.822 178.429 176.600 0.012 0.000 1.265 83 K CA -0.063 56.231 56.287 0.011 0.000 1.193 83 K CB 0.463 32.970 32.500 0.011 0.000 1.515 83 K HN 0.207 nan 8.250 nan 0.000 0.259 84 V N 1.351 121.271 119.914 0.011 0.000 2.231 84 V HA -0.348 3.774 4.120 0.003 0.000 0.248 84 V C 2.178 178.278 176.094 0.009 0.000 1.054 84 V CA 1.623 63.929 62.300 0.010 0.000 1.015 84 V CB -0.271 31.558 31.823 0.009 0.000 0.638 84 V HN 0.595 nan 8.190 nan 0.000 0.444 85 K N 0.633 121.038 120.400 0.008 0.000 2.034 85 K HA -0.231 4.091 4.320 0.003 0.000 0.214 85 K C 2.077 178.682 176.600 0.008 0.000 1.051 85 K CA 2.051 58.343 56.287 0.008 0.000 0.931 85 K CB -0.876 31.628 32.500 0.006 0.000 0.715 85 K HN 0.758 nan 8.250 nan 0.000 0.446 86 E N 0.859 121.063 120.200 0.008 0.000 2.153 86 E HA -0.117 4.235 4.350 0.003 0.000 0.194 86 E C 1.996 178.602 176.600 0.010 0.000 0.988 86 E CA 1.173 57.578 56.400 0.008 0.000 0.811 86 E CB -0.486 29.218 29.700 0.007 0.000 0.746 86 E HN 0.235 nan 8.360 nan 0.000 0.466 87 A N 1.582 124.409 122.820 0.012 0.000 1.902 87 A HA -0.236 4.086 4.320 0.003 0.000 0.217 87 A C 2.251 179.842 177.584 0.012 0.000 1.181 87 A CA 1.748 53.792 52.037 0.013 0.000 0.623 87 A CB -0.595 18.413 19.000 0.014 0.000 0.818 87 A HN 0.273 nan 8.150 nan 0.000 0.443 88 Q N -0.958 118.848 119.800 0.011 0.000 2.119 88 Q HA -0.041 4.301 4.340 0.003 0.000 0.201 88 Q C 2.354 178.361 176.000 0.012 0.000 0.972 88 Q CA 1.175 56.985 55.803 0.012 0.000 0.847 88 Q CB -0.311 28.433 28.738 0.011 0.000 0.903 88 Q HN 0.700 nan 8.270 nan 0.000 0.433 89 A N 0.646 123.473 122.820 0.010 0.000 1.969 89 A HA -0.049 4.273 4.320 0.003 0.000 0.218 89 A C 2.195 179.785 177.584 0.010 0.000 1.169 89 A CA 1.371 53.414 52.037 0.009 0.000 0.635 89 A CB -0.532 18.472 19.000 0.008 0.000 0.810 89 A HN 0.389 nan 8.150 nan 0.000 0.445 90 A N -0.200 122.626 122.820 0.011 0.000 1.969 90 A HA 0.255 4.577 4.320 0.003 0.000 0.218 90 A C 2.408 180.001 177.584 0.014 0.000 1.169 90 A CA 1.688 53.731 52.037 0.011 0.000 0.635 90 A CB -0.767 18.239 19.000 0.011 0.000 0.810 90 A HN 0.946 nan 8.150 nan 0.000 0.445 91 A N -0.520 122.309 122.820 0.015 0.000 1.969 91 A HA -0.080 4.242 4.320 0.003 0.000 0.218 91 A C 1.910 179.505 177.584 0.017 0.000 1.169 91 A CA 1.496 53.544 52.037 0.018 0.000 0.635 91 A CB -0.319 18.692 19.000 0.018 0.000 0.810 91 A HN 0.398 nan 8.150 nan 0.000 0.445 92 E N 0.044 120.253 120.200 0.015 0.000 2.110 92 E HA -0.195 4.157 4.350 0.003 0.000 0.193 92 E C 2.065 178.673 176.600 0.013 0.000 0.988 92 E CA 1.296 57.705 56.400 0.014 0.000 0.804 92 E CB -0.310 29.397 29.700 0.012 0.000 0.745 92 E HN 0.784 nan 8.360 nan 0.000 0.458 93 Q N 0.019 119.827 119.800 0.012 0.000 2.230 93 Q HA -0.086 4.256 4.340 0.003 0.000 0.202 93 Q C 2.110 178.117 176.000 0.011 0.000 0.963 93 Q CA 0.721 56.531 55.803 0.011 0.000 0.866 93 Q CB -0.066 28.678 28.738 0.011 0.000 0.931 93 Q HN 0.218 nan 8.270 nan 0.000 0.452 94 L N -1.440 119.792 121.223 0.015 0.000 2.552 94 L HA 0.069 4.411 4.340 0.003 0.000 0.227 94 L C 1.822 178.695 176.870 0.004 0.000 1.146 94 L CA 1.334 56.183 54.840 0.015 0.000 0.858 94 L CB -0.322 41.753 42.059 0.026 0.000 0.969 94 L HN -0.113 nan 8.230 nan 0.000 0.451 95 K N -0.269 120.135 120.400 0.006 0.000 2.217 95 K HA -0.067 4.255 4.320 0.003 0.000 0.202 95 K C 1.827 178.421 176.600 -0.011 0.000 1.051 95 K CA 1.113 57.401 56.287 0.002 0.000 0.952 95 K CB -0.214 32.294 32.500 0.014 0.000 0.736 95 K HN 0.496 nan 8.250 nan 0.000 0.453 96 C N 0.453 119.749 119.300 -0.006 0.000 2.419 96 C HA -0.059 4.403 4.460 0.003 0.000 0.281 96 C C 2.341 177.315 174.990 -0.026 0.000 1.336 96 C CA 1.202 60.214 59.018 -0.009 0.000 1.770 96 C CB -0.741 26.999 27.740 -0.000 0.000 1.929 96 C HN 0.573 nan 8.230 nan 0.000 0.509 97 T N -0.934 113.601 114.554 -0.033 0.000 2.976 97 T HA -0.077 4.274 4.350 0.003 0.000 0.257 97 T C 1.808 176.430 174.700 -0.130 0.000 1.051 97 T CA 1.319 63.386 62.100 -0.056 0.000 1.141 97 T CB -0.246 68.605 68.868 -0.028 0.000 0.881 97 T HN 0.593 nan 8.240 nan 0.000 0.461 98 C N 2.167 121.382 119.300 -0.142 0.000 2.436 98 C HA -0.078 4.384 4.460 0.003 0.000 0.277 98 C C 2.647 177.394 174.990 -0.405 0.000 1.241 98 C CA 0.588 59.427 59.018 -0.298 0.000 1.721 98 C CB -1.441 26.206 27.740 -0.156 0.000 2.043 98 C HN 0.646 nan 8.230 nan 0.000 0.472 99 N N 1.325 119.938 118.700 -0.145 0.000 2.069 99 N HA -0.147 4.594 4.740 0.003 0.000 0.191 99 N C 1.936 177.418 175.510 -0.046 0.000 1.031 99 N CA 1.353 54.384 53.050 -0.031 0.000 0.852 99 N CB -0.279 38.212 38.487 0.008 0.000 1.018 99 N HN 0.540 nan 8.380 nan 0.000 0.423 100 A N 0.906 123.681 122.820 -0.076 0.000 1.859 100 A HA -0.261 4.061 4.320 0.003 0.000 0.217 100 A C 2.601 180.125 177.584 -0.100 0.000 1.198 100 A CA 1.608 53.600 52.037 -0.074 0.000 0.629 100 A CB -1.381 17.581 19.000 -0.063 0.000 0.830 100 A HN 0.582 nan 8.150 nan 0.000 0.446 101 C N -0.883 118.334 119.300 -0.137 0.000 2.432 101 C HA -0.140 4.322 4.460 0.003 0.000 0.277 101 C C 2.548 177.547 174.990 0.014 0.000 1.249 101 C CA 1.479 60.437 59.018 -0.099 0.000 1.725 101 C CB -1.746 25.869 27.740 -0.207 0.000 2.028 101 C HN 0.739 nan 8.230 nan 0.000 0.477 102 H N -0.558 118.506 119.070 -0.009 0.000 2.289 102 H HA -0.231 4.327 4.556 0.003 0.000 0.296 102 H C 2.369 177.685 175.328 -0.019 0.000 1.091 102 H CA 2.023 58.081 56.048 0.016 0.000 1.274 102 H CB -0.272 29.501 29.762 0.018 0.000 1.364 102 H HN 0.576 nan 8.280 nan 0.000 0.490 103 Q N 0.678 120.530 119.800 0.087 0.000 2.234 103 Q HA -0.180 4.162 4.340 0.003 0.000 0.206 103 Q C 2.080 178.035 176.000 -0.076 0.000 0.980 103 Q CA 1.453 57.259 55.803 0.004 0.000 0.869 103 Q CB 0.178 28.907 28.738 -0.016 0.000 0.912 103 Q HN 0.278 nan 8.270 nan 0.000 0.436 104 K N -1.344 118.949 120.400 -0.177 0.000 2.168 104 K HA -0.033 4.289 4.320 0.003 0.000 0.201 104 K C 0.520 176.832 176.600 -0.481 0.000 1.049 104 K CA 0.778 56.803 56.287 -0.437 0.000 0.974 104 K CB 0.317 32.367 32.500 -0.750 0.000 0.792 104 K HN 0.209 nan 8.250 nan 0.000 0.463 105 Y N 0.044 120.399 120.300 0.092 0.000 2.557 105 Y HA 0.301 4.854 4.550 0.004 0.000 0.247 105 Y C 0.709 176.670 175.900 0.101 0.000 1.164 105 Y CA -0.930 57.230 58.100 0.099 0.000 1.218 105 Y CB 0.730 39.300 38.460 0.184 0.000 1.210 105 Y HN -0.099 nan 8.280 nan 0.000 0.529 106 R N 0.000 120.624 120.500 0.207 0.000 2.786 106 R HA 0.000 4.342 4.340 0.003 0.000 0.208 106 R CA 0.000 56.182 56.100 0.136 0.000 0.921 106 R CB 0.000 30.345 30.300 0.074 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535