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 3afa_1_C DATA FIRST_RESID 11 DATA SEQUENCE RAKAKTRSSR AGLQFPVGRV HRLLRKGNYS ERVGAGAPVY LAAVLEYLTA DATA SEQUENCE EILELAGNAA RDNKKTRIIP RHLQLAIRND EELNKLLGRV TIAQGGVLPN DATA SEQUENCE IQAVLLPK 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 11 R HA 0.000 nan 4.340 nan 0.000 0.208 11 R C 0.000 176.303 176.300 0.005 0.000 0.893 11 R CA 0.000 56.103 56.100 0.005 0.000 0.921 11 R CB 0.000 30.303 30.300 0.006 0.000 0.687 12 A N 2.684 125.507 122.820 0.005 0.000 2.429 12 A HA 0.176 4.499 4.320 0.004 0.000 0.242 12 A C -0.019 177.568 177.584 0.006 0.000 1.088 12 A CA -0.105 51.935 52.037 0.005 0.000 0.784 12 A CB 0.328 19.331 19.000 0.005 0.000 1.038 12 A HN 0.756 nan 8.150 nan 0.000 0.501 13 K N 0.895 121.298 120.400 0.005 0.000 2.368 13 K HA 0.381 4.704 4.320 0.004 0.000 0.282 13 K C 0.276 176.880 176.600 0.006 0.000 1.035 13 K CA 0.136 56.426 56.287 0.005 0.000 0.973 13 K CB 0.346 32.849 32.500 0.005 0.000 0.957 13 K HN 0.797 nan 8.250 nan 0.000 0.474 14 A N 4.941 127.765 122.820 0.007 0.000 2.520 14 A HA 0.089 4.412 4.320 0.004 0.000 0.245 14 A C -0.432 177.157 177.584 0.009 0.000 1.072 14 A CA 0.217 52.259 52.037 0.009 0.000 0.761 14 A CB 0.239 19.244 19.000 0.010 0.000 1.004 14 A HN 0.617 nan 8.150 nan 0.000 0.499 15 K N 2.425 122.830 120.400 0.009 0.000 2.274 15 K HA 0.344 4.666 4.320 0.004 0.000 0.262 15 K C 0.187 176.794 176.600 0.012 0.000 0.961 15 K CA -0.231 56.061 56.287 0.009 0.000 0.833 15 K CB 1.621 34.125 32.500 0.007 0.000 1.102 15 K HN 0.880 nan 8.250 nan 0.000 0.436 16 T N 0.114 114.676 114.554 0.013 0.000 2.926 16 T HA 0.177 4.529 4.350 0.004 0.000 0.307 16 T C 1.280 175.989 174.700 0.016 0.000 1.059 16 T CA -0.329 61.781 62.100 0.016 0.000 1.122 16 T CB 0.977 69.856 68.868 0.017 0.000 0.972 16 T HN 0.484 nan 8.240 nan 0.000 0.545 17 R N 1.404 121.915 120.500 0.018 0.000 2.148 17 R HA -0.047 4.295 4.340 0.004 0.000 0.227 17 R C 2.712 179.022 176.300 0.017 0.000 1.103 17 R CA 1.112 57.220 56.100 0.013 0.000 0.983 17 R CB -0.491 29.814 30.300 0.010 0.000 0.874 17 R HN 0.665 nan 8.270 nan 0.000 0.451 18 S N 0.998 116.714 115.700 0.027 0.000 2.348 18 S HA -0.155 4.318 4.470 0.004 0.000 0.221 18 S C 2.196 176.812 174.600 0.027 0.000 1.033 18 S CA 1.768 59.989 58.200 0.036 0.000 1.010 18 S CB -0.224 63.005 63.200 0.047 0.000 0.891 18 S HN 0.501 nan 8.310 nan 0.000 0.442 19 S N 2.261 117.973 115.700 0.021 0.000 2.370 19 S HA -0.107 4.365 4.470 0.004 0.000 0.226 19 S C 1.846 176.451 174.600 0.009 0.000 1.033 19 S CA 0.817 59.027 58.200 0.015 0.000 1.011 19 S CB -0.465 62.743 63.200 0.013 0.000 0.852 19 S HN 0.354 nan 8.310 nan 0.000 0.457 20 R N 1.403 121.908 120.500 0.008 0.000 2.091 20 R HA 0.025 4.367 4.340 0.004 0.000 0.238 20 R C 2.642 178.941 176.300 -0.002 0.000 1.136 20 R CA 1.412 57.513 56.100 0.002 0.000 0.959 20 R CB -0.780 29.520 30.300 0.001 0.000 0.856 20 R HN 0.610 nan 8.270 nan 0.000 0.437 21 A N -0.183 122.637 122.820 0.000 0.000 2.119 21 A HA 0.112 4.435 4.320 0.004 0.000 0.216 21 A C 1.293 178.872 177.584 -0.009 0.000 1.152 21 A CA 0.992 53.025 52.037 -0.007 0.000 0.708 21 A CB -0.104 18.896 19.000 -0.001 0.000 0.805 21 A HN 0.488 nan 8.150 nan 0.000 0.460 22 G N -1.153 107.648 108.800 0.002 0.000 2.212 22 G HA2 -0.172 3.790 3.960 0.004 0.000 0.255 22 G HA3 -0.172 3.790 3.960 0.004 0.000 0.255 22 G C -0.199 174.709 174.900 0.013 0.000 1.062 22 G CA 0.419 45.521 45.100 0.003 0.000 0.815 22 G HN 0.514 nan 8.290 nan 0.000 0.497 23 L N -1.319 119.923 121.223 0.031 0.000 2.333 23 L HA 0.553 4.896 4.340 0.004 0.000 0.263 23 L C 1.129 178.054 176.870 0.092 0.000 1.014 23 L CA -1.366 53.510 54.840 0.060 0.000 0.820 23 L CB 1.537 43.639 42.059 0.071 0.000 1.352 23 L HN -0.045 nan 8.230 nan 0.000 0.421 24 Q N 0.399 120.287 119.800 0.146 0.000 2.165 24 Q HA 0.191 4.533 4.340 0.004 0.000 0.197 24 Q C 0.072 176.198 176.000 0.209 0.000 0.952 24 Q CA 0.743 56.645 55.803 0.165 0.000 0.848 24 Q CB 0.119 28.977 28.738 0.200 0.000 0.931 24 Q HN 0.339 nan 8.270 nan 0.000 0.470 25 F N 3.555 123.514 119.950 0.015 0.000 2.553 25 F HA 0.084 4.614 4.527 0.004 0.000 0.356 25 F C -1.587 174.226 175.800 0.020 0.000 1.142 25 F CA -2.199 55.813 58.000 0.019 0.000 1.322 25 F CB 0.076 39.090 39.000 0.024 0.000 1.126 25 F HN -0.052 nan 8.300 nan 0.000 0.599 26 P HA 0.036 nan 4.420 nan 0.000 0.273 26 P C 0.567 177.918 177.300 0.084 0.000 1.319 26 P CA 0.233 63.353 63.100 0.034 0.000 0.885 26 P CB 0.783 32.465 31.700 -0.030 0.000 1.015 27 V N 4.218 124.183 119.914 0.084 0.000 2.427 27 V HA -0.144 3.979 4.120 0.004 0.000 0.248 27 V C 2.700 178.850 176.094 0.094 0.000 1.051 27 V CA 2.650 64.999 62.300 0.082 0.000 1.048 27 V CB -1.339 30.513 31.823 0.049 0.000 0.666 27 V HN 0.579 nan 8.190 nan 0.000 0.456 28 G N -0.123 108.728 108.800 0.084 0.000 2.402 28 G HA2 -0.298 3.664 3.960 0.004 0.000 0.216 28 G HA3 -0.298 3.664 3.960 0.004 0.000 0.216 28 G C 1.656 176.624 174.900 0.113 0.000 1.162 28 G CA 0.968 46.133 45.100 0.109 0.000 0.777 28 G HN 0.433 nan 8.290 nan 0.000 0.539 29 R N 0.076 120.622 120.500 0.076 0.000 2.080 29 R HA -0.057 4.285 4.340 0.004 0.000 0.236 29 R C 2.624 178.978 176.300 0.091 0.000 1.137 29 R CA 1.747 57.884 56.100 0.061 0.000 0.943 29 R CB -0.851 29.465 30.300 0.028 0.000 0.846 29 R HN 0.176 nan 8.270 nan 0.000 0.431 30 V N 0.454 120.435 119.914 0.112 0.000 2.392 30 V HA -0.260 3.863 4.120 0.004 0.000 0.249 30 V C 2.224 178.423 176.094 0.176 0.000 1.059 30 V CA 2.262 64.642 62.300 0.133 0.000 1.051 30 V CB -0.831 31.077 31.823 0.141 0.000 0.658 30 V HN 0.504 nan 8.190 nan 0.000 0.455 31 H N 0.478 119.583 119.070 0.058 0.000 2.389 31 H HA -0.097 4.461 4.556 0.002 0.000 0.299 31 H C 2.422 177.786 175.328 0.059 0.000 1.081 31 H CA 2.107 58.188 56.048 0.055 0.000 1.345 31 H CB -0.122 29.668 29.762 0.046 0.000 1.393 31 H HN 0.294 nan 8.280 nan 0.000 0.520 32 R N 0.003 120.535 120.500 0.054 0.000 2.066 32 R HA -0.062 4.281 4.340 0.004 0.000 0.232 32 R C 2.308 178.620 176.300 0.019 0.000 1.131 32 R CA 1.336 57.422 56.100 -0.024 0.000 0.955 32 R CB -0.280 30.024 30.300 0.007 0.000 0.851 32 R HN 0.356 nan 8.270 nan 0.000 0.432 33 L N 0.856 122.122 121.223 0.071 0.000 2.127 33 L HA -0.203 4.140 4.340 0.004 0.000 0.211 33 L C 2.459 179.438 176.870 0.183 0.000 1.089 33 L CA 1.052 55.958 54.840 0.109 0.000 0.757 33 L CB -0.334 41.796 42.059 0.117 0.000 0.899 33 L HN 0.299 nan 8.230 nan 0.000 0.434 34 L N -0.745 120.582 121.223 0.174 0.000 2.056 34 L HA -0.162 4.180 4.340 0.004 0.000 0.207 34 L C 2.830 179.834 176.870 0.223 0.000 1.078 34 L CA 1.202 56.194 54.840 0.254 0.000 0.749 34 L CB -0.386 41.781 42.059 0.180 0.000 0.901 34 L HN 0.216 nan 8.230 nan 0.000 0.433 35 R N 0.079 120.611 120.500 0.054 0.000 2.115 35 R HA -0.116 4.227 4.340 0.004 0.000 0.230 35 R C 1.765 178.060 176.300 -0.010 0.000 1.111 35 R CA 0.909 57.002 56.100 -0.010 0.000 0.976 35 R CB -0.097 30.130 30.300 -0.122 0.000 0.870 35 R HN 0.313 nan 8.270 nan 0.000 0.445 36 K N -0.223 120.175 120.400 -0.004 0.000 2.404 36 K HA 0.075 4.398 4.320 0.004 0.000 0.194 36 K C 1.339 177.890 176.600 -0.083 0.000 1.023 36 K CA 0.262 56.529 56.287 -0.034 0.000 1.094 36 K CB 0.936 33.424 32.500 -0.020 0.000 0.841 36 K HN 0.193 nan 8.250 nan 0.000 0.523 37 G N 0.931 109.656 108.800 -0.125 0.000 3.088 37 G HA2 -0.071 3.892 3.960 0.004 0.000 0.217 37 G HA3 -0.071 3.892 3.960 0.004 0.000 0.217 37 G C -0.058 174.345 174.900 -0.828 0.000 1.159 37 G CA -0.368 44.444 45.100 -0.479 0.000 0.760 37 G HN 0.234 nan 8.290 nan 0.000 0.550 38 N N -0.591 117.861 118.700 -0.413 0.000 2.671 38 N HA -0.173 4.570 4.740 0.004 0.000 0.261 38 N C -0.254 175.053 175.510 -0.338 0.000 1.053 38 N CA 0.726 53.603 53.050 -0.289 0.000 0.732 38 N CB -1.159 37.190 38.487 -0.230 0.000 0.887 38 N HN 0.486 nan 8.380 nan 0.000 0.546 39 Y N -0.950 119.352 120.300 0.003 0.000 2.535 39 Y HA 0.170 4.722 4.550 0.003 0.000 0.266 39 Y C 1.449 177.352 175.900 0.005 0.000 1.088 39 Y CA 0.781 58.884 58.100 0.006 0.000 1.285 39 Y CB 0.659 39.126 38.460 0.011 0.000 1.166 39 Y HN 0.341 nan 8.280 nan 0.000 0.525 40 S N -2.035 113.749 115.700 0.139 0.000 2.595 40 S HA 0.239 4.712 4.470 0.004 0.000 0.270 40 S C 0.166 174.797 174.600 0.051 0.000 1.145 40 S CA -0.783 57.467 58.200 0.082 0.000 0.825 40 S CB 1.734 64.984 63.200 0.084 0.000 1.107 40 S HN -0.091 nan 8.310 nan 0.000 0.461 41 E N 1.106 121.326 120.200 0.034 0.000 2.058 41 E HA -0.034 4.318 4.350 0.004 0.000 0.194 41 E C 0.715 177.331 176.600 0.027 0.000 0.997 41 E CA 1.717 58.130 56.400 0.022 0.000 0.801 41 E CB 0.012 29.722 29.700 0.017 0.000 0.746 41 E HN 0.698 nan 8.360 nan 0.000 0.450 42 R N -1.576 118.946 120.500 0.038 0.000 2.807 42 R HA 0.673 5.015 4.340 0.004 0.000 0.276 42 R C -1.272 175.069 176.300 0.068 0.000 0.979 42 R CA -0.941 55.187 56.100 0.046 0.000 0.928 42 R CB 1.836 32.160 30.300 0.040 0.000 1.191 42 R HN -0.168 nan 8.270 nan 0.000 0.471 43 V N 1.437 121.410 119.914 0.098 0.000 2.448 43 V HA 0.498 4.620 4.120 0.004 0.000 0.295 43 V C 0.612 176.808 176.094 0.170 0.000 1.025 43 V CA -0.604 61.785 62.300 0.149 0.000 0.859 43 V CB 1.710 33.667 31.823 0.222 0.000 0.988 43 V HN 0.960 nan 8.190 nan 0.000 0.431 44 G N 2.608 111.465 108.800 0.095 0.000 2.594 44 G HA2 0.418 4.380 3.960 0.004 0.000 0.243 44 G HA3 0.418 4.380 3.960 0.004 0.000 0.243 44 G C 1.042 175.941 174.900 -0.002 0.000 1.229 44 G CA 0.224 45.354 45.100 0.050 0.000 0.843 44 G HN 1.043 nan 8.290 nan 0.000 0.578 45 A N 0.635 123.431 122.820 -0.041 0.000 1.969 45 A HA 0.112 4.435 4.320 0.004 0.000 0.218 45 A C 2.471 179.983 177.584 -0.119 0.000 1.169 45 A CA 2.067 54.024 52.037 -0.132 0.000 0.635 45 A CB -0.534 18.426 19.000 -0.068 0.000 0.810 45 A HN 0.960 nan 8.150 nan 0.000 0.445 46 G N -0.828 107.946 108.800 -0.043 0.000 2.494 46 G HA2 0.169 4.131 3.960 0.004 0.000 0.216 46 G HA3 0.169 4.131 3.960 0.004 0.000 0.216 46 G C 1.664 176.583 174.900 0.031 0.000 1.140 46 G CA 1.072 46.173 45.100 0.002 0.000 0.801 46 G HN 0.688 nan 8.290 nan 0.000 0.536 47 A N 2.209 125.032 122.820 0.005 0.000 1.869 47 A HA -0.094 4.228 4.320 0.004 0.000 0.218 47 A C 1.033 178.646 177.584 0.049 0.000 1.203 47 A CA 2.268 54.317 52.037 0.020 0.000 0.638 47 A CB -1.363 17.648 19.000 0.017 0.000 0.831 47 A HN 0.419 nan 8.150 nan 0.000 0.450 48 P HA -0.070 nan 4.420 nan 0.000 0.218 48 P C 1.552 178.886 177.300 0.057 0.000 1.149 48 P CA 1.489 64.617 63.100 0.047 0.000 0.817 48 P CB -0.200 31.505 31.700 0.008 0.000 0.785 49 V N -0.849 119.085 119.914 0.033 0.000 2.323 49 V HA -0.230 3.892 4.120 0.004 0.000 0.244 49 V C 2.635 178.772 176.094 0.071 0.000 1.041 49 V CA 1.609 63.932 62.300 0.039 0.000 1.025 49 V CB -1.601 30.228 31.823 0.011 0.000 0.656 49 V HN -0.046 nan 8.190 nan 0.000 0.451 50 Y N 0.189 120.476 120.300 -0.022 0.000 2.181 50 Y HA -0.202 4.350 4.550 0.003 0.000 0.288 50 Y C 2.201 178.090 175.900 -0.019 0.000 1.146 50 Y CA 1.574 59.660 58.100 -0.024 0.000 1.164 50 Y CB -0.205 38.239 38.460 -0.028 0.000 0.982 50 Y HN 0.195 nan 8.280 nan 0.000 0.515 51 L N 0.070 121.436 121.223 0.237 0.000 2.044 51 L HA 0.001 4.343 4.340 0.004 0.000 0.205 51 L C 2.438 179.369 176.870 0.103 0.000 1.075 51 L CA 2.048 56.978 54.840 0.150 0.000 0.747 51 L CB -1.376 40.734 42.059 0.085 0.000 0.903 51 L HN 0.175 nan 8.230 nan 0.000 0.435 52 A N -0.445 122.439 122.820 0.107 0.000 1.940 52 A HA -0.151 4.172 4.320 0.004 0.000 0.219 52 A C 2.438 180.023 177.584 0.002 0.000 1.176 52 A CA 1.909 54.021 52.037 0.125 0.000 0.631 52 A CB -1.123 17.976 19.000 0.164 0.000 0.814 52 A HN 0.567 nan 8.150 nan 0.000 0.446 53 A N -0.725 122.085 122.820 -0.018 0.000 1.898 53 A HA 0.016 4.338 4.320 0.004 0.000 0.216 53 A C 2.228 179.762 177.584 -0.083 0.000 1.181 53 A CA 1.728 53.714 52.037 -0.084 0.000 0.620 53 A CB -0.897 18.016 19.000 -0.145 0.000 0.819 53 A HN 0.386 nan 8.150 nan 0.000 0.442 54 V N 0.129 120.028 119.914 -0.024 0.000 2.427 54 V HA -0.228 3.894 4.120 0.004 0.000 0.248 54 V C 2.549 178.636 176.094 -0.011 0.000 1.051 54 V CA 1.840 64.170 62.300 0.049 0.000 1.048 54 V CB -0.658 31.237 31.823 0.119 0.000 0.666 54 V HN 0.556 nan 8.190 nan 0.000 0.456 55 L N -0.283 120.873 121.223 -0.112 0.000 2.056 55 L HA -0.180 4.163 4.340 0.004 0.000 0.207 55 L C 2.579 179.073 176.870 -0.626 0.000 1.078 55 L CA 1.920 56.620 54.840 -0.235 0.000 0.749 55 L CB -0.530 41.470 42.059 -0.098 0.000 0.901 55 L HN 0.418 nan 8.230 nan 0.000 0.433 56 E N -0.308 119.347 120.200 -0.908 0.000 2.106 56 E HA -0.281 4.072 4.350 0.004 0.000 0.192 56 E C 2.193 178.549 176.600 -0.407 0.000 0.984 56 E CA 1.207 56.959 56.400 -1.079 0.000 0.806 56 E CB -0.116 29.185 29.700 -0.665 0.000 0.750 56 E HN 0.460 nan 8.360 nan 0.000 0.458 57 Y N 1.112 121.227 120.300 -0.308 0.000 2.200 57 Y HA -0.143 4.409 4.550 0.004 0.000 0.290 57 Y C 1.796 177.612 175.900 -0.141 0.000 1.137 57 Y CA 1.450 59.444 58.100 -0.177 0.000 1.163 57 Y CB -0.288 38.090 38.460 -0.136 0.000 0.988 57 Y HN 0.014 nan 8.280 nan 0.000 0.518 58 L N -0.257 120.713 121.223 -0.422 0.000 2.056 58 L HA -0.184 4.159 4.340 0.004 0.000 0.207 58 L C 2.698 179.383 176.870 -0.308 0.000 1.078 58 L CA 1.966 56.548 54.840 -0.432 0.000 0.749 58 L CB -1.035 40.910 42.059 -0.191 0.000 0.901 58 L HN 0.384 nan 8.230 nan 0.000 0.433 59 T N -1.646 112.766 114.554 -0.236 0.000 2.995 59 T HA -0.044 4.308 4.350 0.004 0.000 0.269 59 T C 1.777 176.409 174.700 -0.115 0.000 1.091 59 T CA 0.965 62.997 62.100 -0.114 0.000 1.128 59 T CB 0.028 68.911 68.868 0.025 0.000 0.891 59 T HN 0.313 nan 8.240 nan 0.000 0.492 60 A N 1.028 123.739 122.820 -0.182 0.000 1.929 60 A HA 0.094 4.416 4.320 0.004 0.000 0.216 60 A C 2.237 179.725 177.584 -0.159 0.000 1.176 60 A CA 1.688 53.648 52.037 -0.128 0.000 0.628 60 A CB -0.737 18.206 19.000 -0.096 0.000 0.816 60 A HN 0.577 nan 8.150 nan 0.000 0.444 61 E N 0.440 120.462 120.200 -0.296 0.000 2.072 61 E HA -0.163 4.190 4.350 0.004 0.000 0.191 61 E C 1.735 178.245 176.600 -0.149 0.000 0.985 61 E CA 1.579 57.821 56.400 -0.263 0.000 0.801 61 E CB -0.422 29.008 29.700 -0.450 0.000 0.750 61 E HN 0.686 nan 8.360 nan 0.000 0.452 62 I N -1.140 119.348 120.570 -0.136 0.000 2.439 62 I HA -0.077 4.096 4.170 0.004 0.000 0.251 62 I C 1.865 177.957 176.117 -0.041 0.000 1.139 62 I CA 1.181 62.438 61.300 -0.073 0.000 1.438 62 I CB -0.176 37.791 38.000 -0.056 0.000 1.085 62 I HN 0.095 nan 8.210 nan 0.000 0.427 63 L N 0.423 121.623 121.223 -0.039 0.000 2.141 63 L HA -0.119 4.224 4.340 0.004 0.000 0.209 63 L C 2.596 179.454 176.870 -0.019 0.000 1.094 63 L CA 1.404 56.236 54.840 -0.014 0.000 0.763 63 L CB -0.671 41.388 42.059 -0.000 0.000 0.908 63 L HN 0.350 nan 8.230 nan 0.000 0.437 64 E N 1.040 121.220 120.200 -0.034 0.000 2.017 64 E HA -0.212 4.140 4.350 0.004 0.000 0.193 64 E C 2.155 178.739 176.600 -0.027 0.000 0.997 64 E CA 1.602 57.984 56.400 -0.029 0.000 0.804 64 E CB -0.312 29.367 29.700 -0.033 0.000 0.757 64 E HN 0.355 nan 8.360 nan 0.000 0.448 65 L N -0.164 121.041 121.223 -0.030 0.000 2.093 65 L HA -0.087 4.256 4.340 0.004 0.000 0.208 65 L C 2.510 179.369 176.870 -0.018 0.000 1.085 65 L CA 1.043 55.869 54.840 -0.023 0.000 0.755 65 L CB -0.549 41.497 42.059 -0.022 0.000 0.904 65 L HN 0.218 nan 8.230 nan 0.000 0.435 66 A N 0.367 123.182 122.820 -0.008 0.000 1.897 66 A HA -0.052 4.271 4.320 0.004 0.000 0.215 66 A C 2.426 179.991 177.584 -0.031 0.000 1.181 66 A CA 1.428 53.473 52.037 0.012 0.000 0.620 66 A CB -1.160 17.864 19.000 0.041 0.000 0.821 66 A HN 0.408 nan 8.150 nan 0.000 0.443 67 G N 0.176 108.956 108.800 -0.033 0.000 2.442 67 G HA2 -0.282 3.681 3.960 0.004 0.000 0.219 67 G HA3 -0.282 3.681 3.960 0.004 0.000 0.219 67 G C 1.382 176.228 174.900 -0.089 0.000 1.141 67 G CA 1.140 46.206 45.100 -0.057 0.000 0.763 67 G HN 0.524 nan 8.290 nan 0.000 0.554 68 N N 1.207 119.866 118.700 -0.068 0.000 2.142 68 N HA -0.040 4.703 4.740 0.004 0.000 0.186 68 N C 2.495 177.946 175.510 -0.098 0.000 1.023 68 N CA 1.219 54.228 53.050 -0.068 0.000 0.852 68 N CB -0.524 37.938 38.487 -0.041 0.000 0.998 68 N HN 0.309 nan 8.380 nan 0.000 0.424 69 A N 0.994 123.750 122.820 -0.107 0.000 1.933 69 A HA 0.048 4.370 4.320 0.004 0.000 0.218 69 A C 2.358 179.743 177.584 -0.331 0.000 1.175 69 A CA 1.791 53.755 52.037 -0.123 0.000 0.628 69 A CB -0.737 18.247 19.000 -0.026 0.000 0.814 69 A HN 0.306 nan 8.150 nan 0.000 0.444 70 A N -0.099 122.392 122.820 -0.548 0.000 1.877 70 A HA -0.167 4.156 4.320 0.004 0.000 0.216 70 A C 2.187 179.571 177.584 -0.334 0.000 1.186 70 A CA 2.077 53.621 52.037 -0.821 0.000 0.620 70 A CB -0.466 18.225 19.000 -0.514 0.000 0.822 70 A HN 0.490 nan 8.150 nan 0.000 0.443 71 R N 0.306 120.688 120.500 -0.196 0.000 2.083 71 R HA -0.149 4.193 4.340 0.004 0.000 0.237 71 R C 1.510 177.760 176.300 -0.082 0.000 1.137 71 R CA 2.094 58.130 56.100 -0.106 0.000 0.951 71 R CB -0.517 29.739 30.300 -0.074 0.000 0.851 71 R HN 0.515 nan 8.270 nan 0.000 0.434 72 D N -0.450 119.900 120.400 -0.083 0.000 2.178 72 D HA -0.155 4.488 4.640 0.004 0.000 0.201 72 D C 0.933 177.213 176.300 -0.033 0.000 0.980 72 D CA 1.128 55.099 54.000 -0.047 0.000 0.842 72 D CB -0.361 40.418 40.800 -0.036 0.000 0.948 72 D HN 0.235 nan 8.370 nan 0.000 0.472 73 N N 0.556 119.227 118.700 -0.048 0.000 2.314 73 N HA -0.043 4.700 4.740 0.004 0.000 0.200 73 N C -0.540 174.973 175.510 0.006 0.000 1.135 73 N CA -0.003 53.051 53.050 0.007 0.000 0.835 73 N CB -0.111 38.431 38.487 0.090 0.000 0.989 73 N HN -0.057 nan 8.380 nan 0.000 0.478 74 K N -0.330 120.056 120.400 -0.024 0.000 3.071 74 K HA -0.191 4.131 4.320 0.004 0.000 0.265 74 K C -0.785 175.812 176.600 -0.005 0.000 1.060 74 K CA 0.738 57.017 56.287 -0.015 0.000 0.767 74 K CB -1.025 31.474 32.500 -0.001 0.000 1.241 74 K HN 0.243 nan 8.250 nan 0.000 0.486 75 K N -0.399 119.988 120.400 -0.022 0.000 2.340 75 K HA 0.307 4.629 4.320 0.004 0.000 0.244 75 K C 1.196 177.784 176.600 -0.020 0.000 0.973 75 K CA -0.263 56.031 56.287 0.012 0.000 0.828 75 K CB 1.770 34.330 32.500 0.099 0.000 1.226 75 K HN 0.167 nan 8.250 nan 0.000 0.437 76 T N -2.428 112.130 114.554 0.007 0.000 3.023 76 T HA 0.131 4.483 4.350 0.004 0.000 0.253 76 T C 0.626 175.335 174.700 0.015 0.000 1.038 76 T CA -0.037 62.061 62.100 -0.003 0.000 0.962 76 T CB 0.383 69.252 68.868 0.002 0.000 1.018 76 T HN 0.395 nan 8.240 nan 0.000 0.521 77 R N 1.198 121.727 120.500 0.049 0.000 2.343 77 R HA 0.567 4.909 4.340 0.004 0.000 0.320 77 R C -0.841 175.552 176.300 0.156 0.000 0.956 77 R CA -0.855 55.289 56.100 0.073 0.000 0.836 77 R CB 0.628 30.964 30.300 0.061 0.000 1.151 77 R HN 0.321 nan 8.270 nan 0.000 0.450 78 I N 6.999 127.658 120.570 0.147 0.000 2.598 78 I HA 0.057 4.230 4.170 0.004 0.000 0.284 78 I C 0.741 176.968 176.117 0.184 0.000 1.140 78 I CA 0.298 61.761 61.300 0.273 0.000 1.420 78 I CB 0.431 38.514 38.000 0.138 0.000 1.387 78 I HN 0.543 nan 8.210 nan 0.000 0.553 79 I N 4.192 124.829 120.570 0.112 0.000 3.170 79 I HA 0.509 4.682 4.170 0.004 0.000 0.312 79 I C -2.256 173.778 176.117 -0.137 0.000 1.085 79 I CA -2.400 58.834 61.300 -0.110 0.000 0.999 79 I CB 1.186 39.043 38.000 -0.238 0.000 1.233 79 I HN 0.215 nan 8.210 nan 0.000 0.467 80 P HA -0.211 nan 4.420 nan 0.000 0.216 80 P C 1.540 178.788 177.300 -0.087 0.000 1.157 80 P CA 1.888 64.946 63.100 -0.070 0.000 0.880 80 P CB -0.071 31.596 31.700 -0.055 0.000 0.791 81 R N -0.705 119.699 120.500 -0.161 0.000 2.117 81 R HA -0.217 4.126 4.340 0.004 0.000 0.243 81 R C 2.086 178.353 176.300 -0.055 0.000 1.143 81 R CA 1.885 57.908 56.100 -0.129 0.000 0.968 81 R CB -1.203 28.996 30.300 -0.168 0.000 0.863 81 R HN 0.345 nan 8.270 nan 0.000 0.444 82 H N -0.234 118.836 119.070 -0.002 0.000 2.353 82 H HA -0.055 4.504 4.556 0.004 0.000 0.300 82 H C 2.057 177.383 175.328 -0.004 0.000 1.090 82 H CA 1.449 57.495 56.048 -0.003 0.000 1.327 82 H CB -0.026 29.734 29.762 -0.002 0.000 1.383 82 H HN 0.142 nan 8.280 nan 0.000 0.508 83 L N 0.469 121.749 121.223 0.095 0.000 2.042 83 L HA -0.231 4.112 4.340 0.004 0.000 0.210 83 L C 2.693 179.582 176.870 0.032 0.000 1.076 83 L CA 0.985 55.855 54.840 0.050 0.000 0.749 83 L CB -0.357 41.718 42.059 0.027 0.000 0.893 83 L HN 0.367 nan 8.230 nan 0.000 0.432 84 Q N 0.164 119.977 119.800 0.022 0.000 2.020 84 Q HA -0.184 4.159 4.340 0.004 0.000 0.202 84 Q C 2.407 178.421 176.000 0.022 0.000 0.982 84 Q CA 1.679 57.491 55.803 0.014 0.000 0.838 84 Q CB -0.427 28.314 28.738 0.004 0.000 0.899 84 Q HN 0.511 nan 8.270 nan 0.000 0.423 85 L N -0.014 121.231 121.223 0.037 0.000 2.081 85 L HA -0.237 4.106 4.340 0.004 0.000 0.212 85 L C 2.429 179.315 176.870 0.027 0.000 1.080 85 L CA 1.305 56.168 54.840 0.037 0.000 0.754 85 L CB -0.595 41.500 42.059 0.061 0.000 0.893 85 L HN 0.151 nan 8.230 nan 0.000 0.433 86 A N -0.074 122.765 122.820 0.030 0.000 1.897 86 A HA -0.127 4.195 4.320 0.004 0.000 0.215 86 A C 2.147 179.734 177.584 0.005 0.000 1.181 86 A CA 1.109 53.155 52.037 0.014 0.000 0.620 86 A CB -0.335 18.673 19.000 0.013 0.000 0.821 86 A HN 0.241 nan 8.150 nan 0.000 0.443 87 I N -0.217 120.357 120.570 0.006 0.000 2.133 87 I HA -0.147 4.025 4.170 0.004 0.000 0.238 87 I C 2.370 178.488 176.117 0.002 0.000 1.074 87 I CA 1.229 62.529 61.300 0.000 0.000 1.342 87 I CB -1.330 36.670 38.000 0.002 0.000 1.053 87 I HN 0.248 nan 8.210 nan 0.000 0.404 88 R N 1.058 121.561 120.500 0.006 0.000 2.193 88 R HA -0.066 4.277 4.340 0.004 0.000 0.229 88 R C 1.566 177.869 176.300 0.005 0.000 1.110 88 R CA 0.609 56.712 56.100 0.005 0.000 0.988 88 R CB -0.958 29.346 30.300 0.007 0.000 0.871 88 R HN 0.477 nan 8.270 nan 0.000 0.458 89 N N 0.980 119.684 118.700 0.006 0.000 2.412 89 N HA -0.073 4.670 4.740 0.004 0.000 0.184 89 N C -0.485 175.026 175.510 0.003 0.000 1.101 89 N CA 0.344 53.397 53.050 0.005 0.000 0.881 89 N CB 0.150 38.641 38.487 0.006 0.000 0.969 89 N HN 0.202 nan 8.380 nan 0.000 0.459 90 D N 0.540 120.941 120.400 0.001 0.000 2.373 90 D HA 0.084 4.727 4.640 0.004 0.000 0.227 90 D C 1.018 177.318 176.300 0.001 0.000 1.091 90 D CA -0.289 53.710 54.000 -0.001 0.000 0.840 90 D CB 1.261 42.057 40.800 -0.006 0.000 1.060 90 D HN -0.052 nan 8.370 nan 0.000 0.502 91 E N 2.529 122.731 120.200 0.003 0.000 2.108 91 E HA -0.286 4.066 4.350 0.004 0.000 0.203 91 E C 0.974 177.577 176.600 0.006 0.000 1.022 91 E CA 1.498 57.901 56.400 0.005 0.000 0.823 91 E CB 0.324 30.028 29.700 0.006 0.000 0.744 91 E HN 0.648 nan 8.360 nan 0.000 0.456 92 E N -0.001 120.203 120.200 0.007 0.000 2.072 92 E HA -0.152 4.200 4.350 0.004 0.000 0.190 92 E C 2.381 178.983 176.600 0.004 0.000 0.982 92 E CA 0.687 57.092 56.400 0.010 0.000 0.803 92 E CB -0.075 29.636 29.700 0.017 0.000 0.755 92 E HN 0.334 nan 8.360 nan 0.000 0.453 93 L N 1.203 122.425 121.223 -0.003 0.000 2.093 93 L HA -0.164 4.179 4.340 0.004 0.000 0.208 93 L C 2.388 179.256 176.870 -0.003 0.000 1.085 93 L CA 0.889 55.723 54.840 -0.009 0.000 0.755 93 L CB -0.387 41.661 42.059 -0.019 0.000 0.904 93 L HN 0.139 nan 8.230 nan 0.000 0.435 94 N N 0.159 118.859 118.700 -0.000 0.000 2.120 94 N HA -0.226 4.516 4.740 0.004 0.000 0.188 94 N C 1.903 177.415 175.510 0.004 0.000 1.024 94 N CA 1.222 54.273 53.050 0.002 0.000 0.852 94 N CB 0.054 38.542 38.487 0.003 0.000 1.003 94 N HN -0.042 nan 8.380 nan 0.000 0.424 95 K N 0.635 121.038 120.400 0.005 0.000 2.025 95 K HA -0.047 4.275 4.320 0.004 0.000 0.207 95 K C 1.924 178.528 176.600 0.007 0.000 1.049 95 K CA 0.694 56.984 56.287 0.006 0.000 0.933 95 K CB -0.949 31.556 32.500 0.008 0.000 0.714 95 K HN 0.301 nan 8.250 nan 0.000 0.438 96 L N 0.895 122.122 121.223 0.007 0.000 2.079 96 L HA -0.094 4.249 4.340 0.004 0.000 0.210 96 L C 1.464 178.337 176.870 0.006 0.000 1.081 96 L CA 1.720 56.564 54.840 0.007 0.000 0.752 96 L CB -0.162 41.901 42.059 0.006 0.000 0.896 96 L HN 0.158 nan 8.230 nan 0.000 0.433 97 L N -0.970 120.255 121.223 0.004 0.000 2.965 97 L HA 0.308 4.651 4.340 0.004 0.000 0.254 97 L C 1.963 178.836 176.870 0.005 0.000 1.220 97 L CA 0.260 55.103 54.840 0.005 0.000 1.023 97 L CB -0.378 41.682 42.059 0.003 0.000 1.355 97 L HN 0.232 nan 8.230 nan 0.000 0.545 98 G N 0.279 109.082 108.800 0.006 0.000 2.479 98 G HA2 -0.188 3.775 3.960 0.004 0.000 0.220 98 G HA3 -0.188 3.775 3.960 0.004 0.000 0.220 98 G C 1.424 176.328 174.900 0.006 0.000 1.115 98 G CA 0.370 45.474 45.100 0.005 0.000 0.757 98 G HN 0.190 nan 8.290 nan 0.000 0.560 99 R N -0.215 120.289 120.500 0.007 0.000 2.652 99 R HA 0.346 4.688 4.340 0.004 0.000 0.372 99 R C -0.781 175.523 176.300 0.007 0.000 1.104 99 R CA -0.066 56.038 56.100 0.007 0.000 1.072 99 R CB 0.715 31.020 30.300 0.008 0.000 1.367 99 R HN 0.192 nan 8.270 nan 0.000 0.577 100 V N 0.482 120.400 119.914 0.007 0.000 2.715 100 V HA 0.405 4.527 4.120 0.004 0.000 0.310 100 V C 0.098 176.195 176.094 0.005 0.000 1.054 100 V CA -0.705 61.599 62.300 0.007 0.000 0.928 100 V CB 2.338 34.166 31.823 0.008 0.000 1.007 100 V HN 0.169 nan 8.190 nan 0.000 0.437 101 T N 4.662 119.219 114.554 0.005 0.000 2.824 101 T HA 0.651 5.004 4.350 0.004 0.000 0.282 101 T C -0.782 173.919 174.700 0.002 0.000 0.993 101 T CA -0.421 61.681 62.100 0.003 0.000 0.967 101 T CB 0.749 69.619 68.868 0.002 0.000 0.960 101 T HN 0.412 nan 8.240 nan 0.000 0.441 102 I N 4.490 125.060 120.570 0.000 0.000 2.297 102 I HA 0.446 4.618 4.170 0.004 0.000 0.291 102 I C 1.057 177.171 176.117 -0.005 0.000 1.033 102 I CA -0.912 60.387 61.300 -0.001 0.000 1.253 102 I CB 1.063 39.062 38.000 -0.002 0.000 1.396 102 I HN 0.863 nan 8.210 nan 0.000 0.476 103 A N 6.177 128.994 122.820 -0.005 0.000 2.511 103 A HA 0.112 4.435 4.320 0.004 0.000 0.242 103 A C 0.853 178.428 177.584 -0.015 0.000 1.069 103 A CA 0.102 52.134 52.037 -0.008 0.000 0.763 103 A CB 0.206 19.203 19.000 -0.006 0.000 1.001 103 A HN 0.829 nan 8.150 nan 0.000 0.498 104 Q N 0.146 119.936 119.800 -0.018 0.000 2.494 104 Q HA -0.195 4.147 4.340 0.004 0.000 0.266 104 Q C 0.987 176.967 176.000 -0.034 0.000 1.053 104 Q CA 1.374 57.161 55.803 -0.026 0.000 1.029 104 Q CB -2.025 26.694 28.738 -0.031 0.000 1.423 104 Q HN 1.260 nan 8.270 nan 0.000 0.516 105 G N -0.899 107.886 108.800 -0.025 0.000 2.719 105 G HA2 0.371 4.334 3.960 0.004 0.000 0.211 105 G HA3 0.371 4.334 3.960 0.004 0.000 0.211 105 G C 0.896 175.784 174.900 -0.019 0.000 1.140 105 G CA 1.027 46.113 45.100 -0.024 0.000 0.790 105 G HN 0.912 nan 8.290 nan 0.000 0.529 106 G N -0.801 107.990 108.800 -0.015 0.000 2.601 106 G HA2 0.091 4.053 3.960 0.004 0.000 0.261 106 G HA3 0.091 4.053 3.960 0.004 0.000 0.261 106 G C 0.129 175.027 174.900 -0.005 0.000 1.289 106 G CA 0.884 45.978 45.100 -0.010 0.000 0.920 106 G HN 1.573 nan 8.290 nan 0.000 0.571 107 V N -2.851 117.062 119.914 -0.002 0.000 3.158 107 V HA 0.837 4.960 4.120 0.004 0.000 0.311 107 V C 0.663 176.760 176.094 0.004 0.000 1.181 107 V CA -1.272 61.029 62.300 0.001 0.000 1.054 107 V CB 1.680 33.503 31.823 0.001 0.000 1.085 107 V HN 1.098 nan 8.190 nan 0.000 0.446 108 L N 2.754 123.980 121.223 0.005 0.000 2.380 108 L HA 0.401 4.744 4.340 0.004 0.000 0.273 108 L C -1.939 174.935 176.870 0.006 0.000 1.138 108 L CA -1.408 53.437 54.840 0.007 0.000 0.832 108 L CB 0.781 42.844 42.059 0.007 0.000 1.124 108 L HN 0.565 nan 8.230 nan 0.000 0.454 109 P HA 0.078 nan 4.420 nan 0.000 0.266 109 P C -1.051 176.252 177.300 0.005 0.000 1.215 109 P CA 0.071 63.175 63.100 0.006 0.000 0.763 109 P CB 0.573 32.277 31.700 0.007 0.000 0.806 110 N N 3.403 122.106 118.700 0.004 0.000 2.697 110 N HA 0.273 5.016 4.740 0.004 0.000 0.271 110 N C -1.697 173.815 175.510 0.003 0.000 1.149 110 N CA -0.361 52.691 53.050 0.004 0.000 0.939 110 N CB 0.614 39.103 38.487 0.004 0.000 1.534 110 N HN 0.170 nan 8.380 nan 0.000 0.556 111 I N 2.485 123.057 120.570 0.003 0.000 2.355 111 I HA 0.297 4.469 4.170 0.004 0.000 0.288 111 I C 0.173 176.291 176.117 0.002 0.000 0.999 111 I CA -0.922 60.380 61.300 0.002 0.000 1.163 111 I CB 1.584 39.586 38.000 0.002 0.000 1.316 111 I HN 0.306 nan 8.210 nan 0.000 0.454 112 Q N 3.984 123.786 119.800 0.002 0.000 2.286 112 Q HA 0.031 4.374 4.340 0.004 0.000 0.290 112 Q C 1.138 177.139 176.000 0.002 0.000 1.049 112 Q CA 0.133 55.937 55.803 0.002 0.000 0.923 112 Q CB 1.029 29.768 28.738 0.002 0.000 1.183 112 Q HN 0.885 nan 8.270 nan 0.000 0.383 113 A N 3.903 126.724 122.820 0.002 0.000 1.892 113 A HA -0.191 4.132 4.320 0.004 0.000 0.218 113 A C 1.968 179.553 177.584 0.002 0.000 1.188 113 A CA 1.930 53.968 52.037 0.002 0.000 0.631 113 A CB -0.618 18.383 19.000 0.002 0.000 0.822 113 A HN 0.583 nan 8.150 nan 0.000 0.447 114 V N 0.088 120.003 119.914 0.001 0.000 2.636 114 V HA -0.268 3.855 4.120 0.004 0.000 0.258 114 V C 2.233 178.328 176.094 0.001 0.000 1.092 114 V CA 1.904 64.205 62.300 0.001 0.000 1.110 114 V CB -0.843 30.980 31.823 0.001 0.000 0.685 114 V HN 0.569 nan 8.190 nan 0.000 0.481 115 L N -1.132 120.092 121.223 0.001 0.000 2.509 115 L HA 0.167 4.510 4.340 0.004 0.000 0.222 115 L C 0.872 177.743 176.870 0.001 0.000 1.123 115 L CA 0.152 54.993 54.840 0.001 0.000 0.856 115 L CB -0.217 41.843 42.059 0.001 0.000 0.985 115 L HN 0.245 nan 8.230 nan 0.000 0.456 116 L N 0.513 121.737 121.223 0.001 0.000 2.452 116 L HA 0.194 4.536 4.340 0.004 0.000 0.267 116 L C -1.732 175.139 176.870 0.001 0.000 1.188 116 L CA -1.942 52.899 54.840 0.001 0.000 0.821 116 L CB -0.387 41.673 42.059 0.002 0.000 1.102 116 L HN -0.171 nan 8.230 nan 0.000 0.470 117 P HA -0.037 nan 4.420 nan 0.000 0.260 117 P C -0.441 176.860 177.300 0.001 0.000 1.172 117 P CA 0.351 63.451 63.100 0.001 0.000 0.760 117 P CB 0.364 32.065 31.700 0.001 0.000 0.773 118 K N 0.000 120.401 120.400 0.001 0.000 2.780 118 K HA 0.000 4.323 4.320 0.004 0.000 0.191 118 K CA 0.000 56.288 56.287 0.001 0.000 0.838 118 K CB 0.000 32.501 32.500 0.001 0.000 1.064 118 K HN 0.000 nan 8.250 nan 0.000 0.543