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 2qba_1_U DATA FIRST_RESID 1 DATA SEQUENCE AAKIRRDDEV IVLTGKDKGK RGKVKNVLSS GKVIVEGINL VKKHQKPVPA DATA SEQUENCE LNQPGGIVEK EAAIQVSNVA IFNAATGKAD RVGFRFEDGK KVRFFKSNSE DATA SEQUENCE TI 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 0.000 177.567 177.584 -0.028 0.000 1.274 1 A CA 0.000 51.890 52.037 -0.245 0.000 0.836 1 A CB 0.000 18.642 19.000 -0.597 0.000 0.831 2 A N 0.372 123.267 122.820 0.126 0.000 2.322 2 A HA 0.660 4.980 4.320 -0.000 0.000 0.269 2 A C 0.890 178.613 177.584 0.231 0.000 1.094 2 A CA -0.193 51.925 52.037 0.136 0.000 0.807 2 A CB 0.433 19.472 19.000 0.065 0.000 1.047 2 A HN 0.411 nan 8.150 nan 0.000 0.487 3 K N 0.346 120.827 120.400 0.136 0.000 2.393 3 K HA 0.202 4.522 4.320 -0.000 0.000 0.193 3 K C -0.502 176.076 176.600 -0.036 0.000 1.026 3 K CA 0.559 56.862 56.287 0.027 0.000 1.064 3 K CB 0.210 32.717 32.500 0.012 0.000 0.833 3 K HN 0.551 nan 8.250 nan 0.000 0.521 4 I N 2.215 122.785 120.570 0.000 0.000 2.542 4 I HA 0.210 4.380 4.170 -0.000 0.000 0.278 4 I C 0.240 176.359 176.117 0.004 0.000 1.069 4 I CA -0.530 60.767 61.300 -0.006 0.000 1.100 4 I CB 0.875 38.878 38.000 0.005 0.000 1.204 4 I HN -0.040 nan 8.210 nan 0.000 0.470 5 R N 2.276 122.774 120.500 -0.004 0.000 3.038 5 R HA 0.159 4.499 4.340 -0.000 0.000 0.263 5 R C 1.341 177.645 176.300 0.007 0.000 1.208 5 R CA -0.315 55.787 56.100 0.004 0.000 1.116 5 R CB 0.478 30.775 30.300 -0.004 0.000 1.045 5 R HN 0.452 nan 8.270 nan 0.000 0.549 6 R N 1.161 121.665 120.500 0.007 0.000 2.401 6 R HA -0.184 4.156 4.340 -0.000 0.000 0.198 6 R C -0.285 176.020 176.300 0.009 0.000 0.980 6 R CA 2.329 58.433 56.100 0.007 0.000 0.839 6 R CB -0.960 29.343 30.300 0.006 0.000 0.717 6 R HN 0.735 nan 8.270 nan 0.000 0.464 7 D N 0.821 121.227 120.400 0.010 0.000 2.441 7 D HA 0.258 4.897 4.640 -0.000 0.000 0.221 7 D C -0.957 175.356 176.300 0.021 0.000 1.156 7 D CA -0.406 53.602 54.000 0.013 0.000 0.896 7 D CB 0.928 41.734 40.800 0.012 0.000 1.028 7 D HN 0.156 nan 8.370 nan 0.000 0.509 8 D N 0.467 120.883 120.400 0.027 0.000 2.449 8 D HA 0.292 4.932 4.640 -0.000 0.000 0.250 8 D C -0.329 176.005 176.300 0.057 0.000 1.050 8 D CA -0.676 53.351 54.000 0.044 0.000 1.024 8 D CB 0.980 41.805 40.800 0.041 0.000 1.218 8 D HN 0.156 nan 8.370 nan 0.000 0.566 9 E N 0.891 121.148 120.200 0.094 0.000 2.069 9 E HA 0.291 4.641 4.350 -0.000 0.000 0.254 9 E C -0.890 175.791 176.600 0.136 0.000 1.088 9 E CA -0.554 55.912 56.400 0.109 0.000 1.017 9 E CB -0.248 29.551 29.700 0.165 0.000 1.226 9 E HN 0.268 nan 8.360 nan 0.000 0.458 10 V N 1.167 121.126 119.914 0.075 0.000 2.881 10 V HA 0.213 4.333 4.120 -0.000 0.000 0.303 10 V C 1.212 177.323 176.094 0.028 0.000 1.070 10 V CA -0.514 61.830 62.300 0.073 0.000 1.074 10 V CB 1.372 33.219 31.823 0.040 0.000 1.012 10 V HN 0.482 nan 8.190 nan 0.000 0.482 11 I N 1.841 122.446 120.570 0.059 0.000 3.172 11 I HA 0.227 4.397 4.170 -0.000 0.000 0.278 11 I C 0.523 176.632 176.117 -0.012 0.000 1.174 11 I CA 0.833 62.127 61.300 -0.009 0.000 1.445 11 I CB 0.994 39.074 38.000 0.133 0.000 1.175 11 I HN 0.707 nan 8.210 nan 0.000 0.447 12 V N 2.868 122.793 119.914 0.019 0.000 3.457 12 V HA -0.240 3.880 4.120 -0.000 0.000 0.472 12 V C -0.041 176.061 176.094 0.014 0.000 0.682 12 V CA 0.394 62.700 62.300 0.010 0.000 1.992 12 V CB -1.545 30.273 31.823 -0.008 0.000 2.437 12 V HN 0.379 nan 8.190 nan 0.000 0.499 13 L N 2.824 124.060 121.223 0.023 0.000 2.984 13 L HA 0.602 4.942 4.340 -0.000 0.000 0.246 13 L C 0.793 177.672 176.870 0.015 0.000 1.268 13 L CA 0.845 55.698 54.840 0.023 0.000 1.054 13 L CB 0.324 42.402 42.059 0.032 0.000 1.393 13 L HN 0.669 nan 8.230 nan 0.000 0.532 14 T N -0.610 113.951 114.554 0.010 0.000 3.204 14 T HA 0.716 5.066 4.350 -0.000 0.000 0.312 14 T C 0.668 175.371 174.700 0.005 0.000 1.254 14 T CA 0.255 62.360 62.100 0.008 0.000 0.913 14 T CB 0.485 69.357 68.868 0.006 0.000 2.143 14 T HN 0.430 nan 8.240 nan 0.000 0.569 15 G N -0.554 108.248 108.800 0.004 0.000 2.535 15 G HA2 0.487 4.447 3.960 -0.000 0.000 0.303 15 G HA3 0.487 4.447 3.960 -0.000 0.000 0.303 15 G C 0.115 175.015 174.900 0.000 0.000 1.237 15 G CA -0.322 44.779 45.100 0.003 0.000 0.986 15 G HN 0.712 nan 8.290 nan 0.000 0.494 16 K N -0.762 119.637 120.400 -0.000 0.000 8.933 16 K HA -0.237 4.083 4.320 -0.000 0.000 0.433 16 K C 0.716 177.313 176.600 -0.005 0.000 0.526 16 K CA 2.412 58.698 56.287 -0.002 0.000 1.517 16 K CB -1.382 31.117 32.500 -0.002 0.000 0.800 16 K HN 0.587 nan 8.250 nan 0.000 1.082 17 D N 2.467 122.862 120.400 -0.007 0.000 2.767 17 D HA 0.059 4.699 4.640 -0.000 0.000 0.231 17 D C 1.146 177.439 176.300 -0.012 0.000 1.105 17 D CA 0.155 54.148 54.000 -0.012 0.000 1.024 17 D CB 0.408 41.199 40.800 -0.014 0.000 1.123 17 D HN 0.135 nan 8.370 nan 0.000 0.470 18 K N 0.699 121.094 120.400 -0.009 0.000 2.046 18 K HA 0.053 4.373 4.320 -0.000 0.000 0.197 18 K C 1.007 177.600 176.600 -0.011 0.000 1.038 18 K CA 0.223 56.507 56.287 -0.005 0.000 1.022 18 K CB -0.709 31.791 32.500 -0.000 0.000 1.283 18 K HN 0.313 nan 8.250 nan 0.000 0.496 19 G N 2.345 111.140 108.800 -0.009 0.000 2.151 19 G HA2 0.046 4.006 3.960 -0.000 0.000 0.269 19 G HA3 0.046 4.006 3.960 -0.000 0.000 0.269 19 G C 0.048 174.918 174.900 -0.049 0.000 1.069 19 G CA 0.479 45.568 45.100 -0.018 0.000 1.080 19 G HN 0.323 nan 8.290 nan 0.000 0.405 20 K N 1.079 121.432 120.400 -0.078 0.000 2.210 20 K HA 0.722 5.042 4.320 -0.000 0.000 0.256 20 K C -0.091 176.398 176.600 -0.185 0.000 0.854 20 K CA -0.758 55.463 56.287 -0.111 0.000 0.706 20 K CB 1.303 33.760 32.500 -0.071 0.000 1.474 20 K HN 0.490 nan 8.250 nan 0.000 0.371 21 R N -1.295 119.108 120.500 -0.162 0.000 2.828 21 R HA 0.577 4.917 4.340 -0.000 0.000 0.280 21 R C -1.613 174.622 176.300 -0.109 0.000 1.020 21 R CA -0.401 55.586 56.100 -0.189 0.000 0.855 21 R CB 1.923 32.015 30.300 -0.348 0.000 1.278 21 R HN 0.806 nan 8.270 nan 0.000 0.495 22 G N 1.585 110.340 108.800 -0.076 0.000 2.358 22 G HA2 0.192 4.152 3.960 -0.000 0.000 0.301 22 G HA3 0.192 4.152 3.960 -0.000 0.000 0.301 22 G C -1.950 172.940 174.900 -0.016 0.000 1.539 22 G CA -1.075 43.999 45.100 -0.042 0.000 0.893 22 G HN 0.216 nan 8.290 nan 0.000 0.636 23 K N 0.535 120.930 120.400 -0.008 0.000 2.383 23 K HA 0.415 4.735 4.320 -0.000 0.000 0.286 23 K C 0.621 177.223 176.600 0.004 0.000 1.051 23 K CA -0.346 55.944 56.287 0.005 0.000 0.974 23 K CB 1.337 33.840 32.500 0.005 0.000 0.968 23 K HN 0.372 nan 8.250 nan 0.000 0.475 24 V N 5.712 125.632 119.914 0.010 0.000 2.399 24 V HA -0.108 4.012 4.120 -0.000 0.000 0.245 24 V C 1.418 177.516 176.094 0.006 0.000 1.089 24 V CA 0.460 62.764 62.300 0.008 0.000 1.196 24 V CB -0.721 31.109 31.823 0.012 0.000 1.221 24 V HN 0.714 nan 8.190 nan 0.000 0.482 25 K N 2.463 122.865 120.400 0.002 0.000 2.089 25 K HA -0.186 4.134 4.320 -0.000 0.000 0.210 25 K C 0.897 177.499 176.600 0.003 0.000 1.048 25 K CA 1.739 58.028 56.287 0.002 0.000 0.926 25 K CB 0.003 32.503 32.500 -0.001 0.000 0.714 25 K HN 0.720 nan 8.250 nan 0.000 0.448 26 N N -1.460 117.242 118.700 0.003 0.000 2.710 26 N HA 0.031 4.771 4.740 -0.000 0.000 0.257 26 N C -2.153 173.360 175.510 0.004 0.000 1.140 26 N CA -0.538 52.515 53.050 0.004 0.000 0.953 26 N CB 1.775 40.264 38.487 0.002 0.000 1.664 26 N HN -0.155 nan 8.380 nan 0.000 0.497 27 V N 4.589 124.506 119.914 0.005 0.000 2.328 27 V HA 0.564 4.684 4.120 -0.000 0.000 0.278 27 V C -0.662 175.435 176.094 0.004 0.000 1.021 27 V CA -0.501 61.802 62.300 0.005 0.000 0.838 27 V CB 0.270 32.097 31.823 0.007 0.000 0.999 27 V HN 0.639 nan 8.190 nan 0.000 0.447 28 L N 6.018 127.243 121.223 0.004 0.000 2.371 28 L HA 0.355 4.695 4.340 -0.000 0.000 0.272 28 L C 1.766 178.637 176.870 0.003 0.000 1.124 28 L CA 0.170 55.012 54.840 0.003 0.000 0.816 28 L CB 1.782 43.843 42.059 0.003 0.000 1.129 28 L HN 0.886 nan 8.230 nan 0.000 0.448 29 S N -0.703 114.998 115.700 0.002 0.000 2.493 29 S HA -0.191 4.279 4.470 -0.000 0.000 0.243 29 S C 1.862 176.463 174.600 0.001 0.000 0.991 29 S CA 1.068 59.268 58.200 0.001 0.000 0.957 29 S CB -0.261 62.939 63.200 -0.000 0.000 0.756 29 S HN 0.763 nan 8.310 nan 0.000 0.521 30 S N 1.054 116.755 115.700 0.001 0.000 2.500 30 S HA 0.169 4.639 4.470 -0.000 0.000 0.239 30 S C 1.638 176.239 174.600 0.002 0.000 0.989 30 S CA 1.255 59.455 58.200 0.001 0.000 0.951 30 S CB -0.991 62.210 63.200 0.002 0.000 0.759 30 S HN 1.418 nan 8.310 nan 0.000 0.523 31 G N 0.125 108.926 108.800 0.002 0.000 2.194 31 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.236 31 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.236 31 G C -0.115 174.788 174.900 0.004 0.000 0.987 31 G CA 0.196 45.298 45.100 0.003 0.000 0.635 31 G HN 0.607 nan 8.290 nan 0.000 0.520 32 K N 0.204 120.606 120.400 0.004 0.000 2.156 32 K HA 0.779 5.099 4.320 -0.000 0.000 0.250 32 K C 0.308 176.911 176.600 0.004 0.000 0.955 32 K CA -0.417 55.872 56.287 0.004 0.000 0.855 32 K CB 2.932 35.435 32.500 0.004 0.000 1.101 32 K HN 0.664 nan 8.250 nan 0.000 0.434 33 V N -1.612 118.305 119.914 0.005 0.000 3.181 33 V HA 0.683 4.803 4.120 -0.000 0.000 0.314 33 V C -0.809 175.287 176.094 0.003 0.000 1.173 33 V CA -1.087 61.216 62.300 0.005 0.000 1.052 33 V CB 1.362 33.189 31.823 0.007 0.000 1.123 33 V HN 0.676 nan 8.190 nan 0.000 0.454 34 I N 0.752 121.324 120.570 0.003 0.000 2.447 34 I HA 0.621 4.791 4.170 -0.000 0.000 0.287 34 I C -0.838 175.279 176.117 -0.000 0.000 1.023 34 I CA -0.906 60.394 61.300 0.000 0.000 1.083 34 I CB 1.900 39.900 38.000 -0.000 0.000 1.245 34 I HN 0.398 nan 8.210 nan 0.000 0.434 35 V N 4.470 124.382 119.914 -0.003 0.000 2.394 35 V HA 0.203 4.323 4.120 -0.000 0.000 0.282 35 V C 0.447 176.535 176.094 -0.010 0.000 1.031 35 V CA -0.734 61.562 62.300 -0.006 0.000 0.881 35 V CB 1.437 33.254 31.823 -0.010 0.000 0.982 35 V HN 0.815 nan 8.190 nan 0.000 0.451 36 E N 3.927 124.121 120.200 -0.010 0.000 2.752 36 E HA 0.157 4.507 4.350 -0.000 0.000 0.241 36 E C 1.062 177.652 176.600 -0.017 0.000 1.016 36 E CA 0.891 57.283 56.400 -0.012 0.000 0.952 36 E CB -0.120 29.573 29.700 -0.011 0.000 0.921 36 E HN 1.172 nan 8.360 nan 0.000 0.515 37 G N 4.509 113.299 108.800 -0.016 0.000 2.359 37 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.298 37 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.298 37 G C 0.179 175.066 174.900 -0.022 0.000 1.030 37 G CA 0.345 45.434 45.100 -0.019 0.000 1.149 37 G HN 0.601 nan 8.290 nan 0.000 0.512 38 I N -1.102 119.457 120.570 -0.018 0.000 4.398 38 I HA 0.333 4.503 4.170 -0.000 0.000 0.310 38 I C 0.762 176.870 176.117 -0.015 0.000 1.232 38 I CA 0.014 61.303 61.300 -0.019 0.000 1.312 38 I CB 0.544 38.533 38.000 -0.018 0.000 1.347 38 I HN 0.194 nan 8.210 nan 0.000 0.454 39 N N 1.251 119.944 118.700 -0.011 0.000 2.723 39 N HA 0.310 5.050 4.740 -0.000 0.000 0.290 39 N C -1.011 174.494 175.510 -0.008 0.000 1.882 39 N CA -0.210 52.835 53.050 -0.008 0.000 0.851 39 N CB 0.730 39.214 38.487 -0.005 0.000 1.234 39 N HN 0.033 nan 8.380 nan 0.000 0.491 40 L N 0.163 121.379 121.223 -0.011 0.000 2.464 40 L HA 0.326 4.665 4.340 -0.000 0.000 0.264 40 L C 1.194 178.057 176.870 -0.012 0.000 1.199 40 L CA 0.025 54.857 54.840 -0.013 0.000 0.818 40 L CB 0.532 42.581 42.059 -0.017 0.000 1.102 40 L HN 0.074 nan 8.230 nan 0.000 0.473 41 V N -1.090 118.815 119.914 -0.015 0.000 3.856 41 V HA 0.700 4.820 4.120 -0.000 0.000 0.302 41 V C -0.622 175.452 176.094 -0.034 0.000 1.389 41 V CA -0.803 61.489 62.300 -0.014 0.000 0.964 41 V CB 1.615 33.435 31.823 -0.004 0.000 1.227 41 V HN 0.579 nan 8.190 nan 0.000 0.474 42 K N 0.090 120.463 120.400 -0.046 0.000 3.307 42 K HA 0.374 4.694 4.320 -0.000 0.000 0.188 42 K C -0.420 176.068 176.600 -0.187 0.000 1.063 42 K CA -0.326 55.887 56.287 -0.123 0.000 0.949 42 K CB 0.372 32.794 32.500 -0.130 0.000 0.707 42 K HN 0.496 nan 8.250 nan 0.000 0.441 43 K N 1.614 121.969 120.400 -0.076 0.000 2.437 43 K HA -0.052 4.268 4.320 -0.000 0.000 0.277 43 K C -0.810 175.754 176.600 -0.061 0.000 1.073 43 K CA 0.389 56.672 56.287 -0.008 0.000 1.105 43 K CB 0.009 32.513 32.500 0.007 0.000 0.881 43 K HN 0.360 nan 8.250 nan 0.000 0.475 44 H N 3.130 122.199 119.070 -0.002 0.000 3.224 44 H HA 0.035 4.591 4.556 -0.000 0.000 0.265 44 H C 0.045 175.373 175.328 -0.002 0.000 1.461 44 H CA -0.231 55.816 56.048 -0.002 0.000 1.509 44 H CB 0.053 29.814 29.762 -0.002 0.000 1.686 44 H HN 0.340 nan 8.280 nan 0.000 0.514 45 Q N 2.762 122.596 119.800 0.056 0.000 2.320 45 Q HA -0.109 4.231 4.340 -0.000 0.000 0.311 45 Q C 0.102 176.129 176.000 0.046 0.000 1.083 45 Q CA 0.456 56.282 55.803 0.038 0.000 1.001 45 Q CB 0.288 29.034 28.738 0.013 0.000 1.074 45 Q HN 0.548 nan 8.270 nan 0.000 0.379 46 K N 7.185 127.608 120.400 0.038 0.000 2.273 46 K HA 0.260 4.580 4.320 -0.000 0.000 0.287 46 K C -2.107 174.505 176.600 0.019 0.000 1.089 46 K CA -1.730 54.575 56.287 0.029 0.000 0.909 46 K CB 0.469 32.983 32.500 0.023 0.000 1.123 46 K HN 0.486 nan 8.250 nan 0.000 0.473 47 P HA -0.093 nan 4.420 nan 0.000 0.267 47 P C -0.591 176.714 177.300 0.009 0.000 1.200 47 P CA -0.269 62.839 63.100 0.012 0.000 0.772 47 P CB 1.145 32.852 31.700 0.011 0.000 0.855 48 V N 4.272 124.191 119.914 0.007 0.000 2.260 48 V HA 0.231 4.351 4.120 -0.000 0.000 0.263 48 V C -2.320 173.777 176.094 0.004 0.000 1.036 48 V CA -2.519 59.784 62.300 0.005 0.000 0.874 48 V CB 0.298 32.124 31.823 0.005 0.000 1.116 48 V HN 0.367 nan 8.190 nan 0.000 0.454 49 P HA 0.006 nan 4.420 nan 0.000 0.198 49 P C -0.036 177.265 177.300 0.003 0.000 0.910 49 P CA 1.276 64.378 63.100 0.003 0.000 1.202 49 P CB -0.257 31.445 31.700 0.003 0.000 1.231 50 A N 3.287 126.108 122.820 0.002 0.000 2.051 50 A HA 0.320 4.640 4.320 -0.000 0.000 0.234 50 A C -0.257 177.328 177.584 0.002 0.000 2.211 50 A CA -0.492 51.546 52.037 0.002 0.000 1.967 50 A CB -0.786 18.215 19.000 0.002 0.000 0.646 50 A HN 0.401 nan 8.150 nan 0.000 0.933 51 L N -0.345 120.879 121.223 0.002 0.000 0.590 51 L HA -0.287 4.053 4.340 -0.000 0.000 0.356 51 L C 0.313 177.184 176.870 0.002 0.000 1.004 51 L CA 1.297 56.138 54.840 0.001 0.000 1.223 51 L CB -0.015 42.044 42.059 0.001 0.000 0.012 51 L HN 1.175 nan 8.230 nan 0.000 0.094 52 N N 0.424 119.125 118.700 0.001 0.000 2.714 52 N HA -0.216 4.524 4.740 -0.000 0.000 0.252 52 N C -0.019 175.493 175.510 0.002 0.000 1.014 52 N CA 1.171 54.221 53.050 0.001 0.000 0.735 52 N CB -0.664 37.823 38.487 0.001 0.000 0.924 52 N HN 0.595 nan 8.380 nan 0.000 0.540 53 Q N -1.668 118.133 119.800 0.003 0.000 2.217 53 Q HA 0.265 4.605 4.340 -0.000 0.000 0.340 53 Q C -1.980 174.023 176.000 0.005 0.000 0.893 53 Q CA -1.095 54.711 55.803 0.004 0.000 1.142 53 Q CB 0.534 29.275 28.738 0.004 0.000 1.288 53 Q HN 0.243 nan 8.270 nan 0.000 0.426 54 P HA -0.011 nan 4.420 nan 0.000 0.215 54 P C 0.775 178.079 177.300 0.006 0.000 1.157 54 P CA 1.931 65.034 63.100 0.004 0.000 0.863 54 P CB 0.142 31.843 31.700 0.001 0.000 0.787 55 G N -0.723 108.081 108.800 0.007 0.000 2.660 55 G HA2 0.336 4.296 3.960 -0.000 0.000 0.215 55 G HA3 0.336 4.296 3.960 -0.000 0.000 0.215 55 G C -0.062 174.843 174.900 0.008 0.000 1.345 55 G CA -0.055 45.052 45.100 0.012 0.000 0.877 55 G HN 0.810 nan 8.290 nan 0.000 0.549 56 G N -1.864 106.944 108.800 0.014 0.000 2.675 56 G HA2 0.311 4.271 3.960 -0.000 0.000 0.686 56 G HA3 0.311 4.271 3.960 -0.000 0.000 0.686 56 G C 0.006 174.884 174.900 -0.037 0.000 1.215 56 G CA -0.088 45.010 45.100 -0.004 0.000 0.777 56 G HN 1.667 nan 8.290 nan 0.000 0.638 57 I N -0.176 120.336 120.570 -0.097 0.000 2.845 57 I HA 0.149 4.319 4.170 -0.000 0.000 0.296 57 I C 0.876 176.930 176.117 -0.104 0.000 1.216 57 I CA 0.324 61.514 61.300 -0.183 0.000 1.438 57 I CB 0.662 38.496 38.000 -0.276 0.000 1.342 57 I HN 0.329 nan 8.210 nan 0.000 0.577 58 V N 5.956 125.815 119.914 -0.092 0.000 2.384 58 V HA 0.088 4.208 4.120 -0.000 0.000 0.257 58 V C 0.282 176.345 176.094 -0.052 0.000 0.969 58 V CA -0.660 61.607 62.300 -0.055 0.000 0.910 58 V CB 0.652 32.456 31.823 -0.032 0.000 1.150 58 V HN 0.769 nan 8.190 nan 0.000 0.481 59 E N 2.946 123.111 120.200 -0.059 0.000 2.918 59 E HA -0.051 4.299 4.350 -0.000 0.000 0.232 59 E C 0.006 176.588 176.600 -0.031 0.000 1.073 59 E CA 0.586 56.958 56.400 -0.047 0.000 0.949 59 E CB 0.294 29.968 29.700 -0.043 0.000 0.937 59 E HN 0.547 nan 8.360 nan 0.000 0.536 60 K N 2.799 123.184 120.400 -0.024 0.000 2.279 60 K HA 0.270 4.590 4.320 -0.000 0.000 0.238 60 K C -0.145 176.448 176.600 -0.012 0.000 1.084 60 K CA -0.742 55.535 56.287 -0.016 0.000 0.885 60 K CB 0.865 33.357 32.500 -0.013 0.000 1.319 60 K HN 0.259 nan 8.250 nan 0.000 0.494 61 E N -0.314 119.880 120.200 -0.009 0.000 3.368 61 E HA 0.164 4.514 4.350 -0.000 0.000 0.320 61 E C -0.046 176.551 176.600 -0.004 0.000 1.507 61 E CA 0.755 57.151 56.400 -0.007 0.000 1.600 61 E CB 0.209 29.906 29.700 -0.006 0.000 1.117 61 E HN 0.622 nan 8.360 nan 0.000 0.726 62 A N -1.582 121.236 122.820 -0.002 0.000 2.458 62 A HA 0.486 4.806 4.320 -0.000 0.000 0.152 62 A C -0.031 177.554 177.584 0.001 0.000 1.790 62 A CA 0.869 52.906 52.037 0.000 0.000 1.327 62 A CB -0.158 18.843 19.000 0.001 0.000 1.572 62 A HN 1.160 nan 8.150 nan 0.000 0.416 63 A N -1.145 121.675 122.820 -0.000 0.000 2.435 63 A HA 0.188 4.508 4.320 -0.000 0.000 0.686 63 A C -0.547 177.038 177.584 0.002 0.000 0.138 63 A CA 0.782 52.820 52.037 0.001 0.000 0.024 63 A CB -1.488 17.513 19.000 0.002 0.000 3.974 63 A HN 2.101 nan 8.150 nan 0.000 0.548 64 I N 1.047 121.618 120.570 0.002 0.000 2.969 64 I HA 0.535 4.705 4.170 -0.000 0.000 0.307 64 I C 0.102 176.222 176.117 0.004 0.000 1.149 64 I CA -0.591 60.710 61.300 0.003 0.000 1.008 64 I CB 1.801 39.802 38.000 0.002 0.000 1.232 64 I HN 0.794 nan 8.210 nan 0.000 0.435 65 Q N 3.358 123.161 119.800 0.005 0.000 2.262 65 Q HA -0.007 4.333 4.340 -0.000 0.000 0.298 65 Q C 1.246 177.250 176.000 0.007 0.000 1.083 65 Q CA 0.549 56.356 55.803 0.006 0.000 0.962 65 Q CB 1.014 29.756 28.738 0.006 0.000 1.104 65 Q HN 0.760 nan 8.270 nan 0.000 0.376 66 V N 3.821 123.740 119.914 0.007 0.000 2.439 66 V HA -0.291 3.829 4.120 -0.000 0.000 0.253 66 V C 1.872 177.973 176.094 0.011 0.000 1.074 66 V CA 2.669 64.975 62.300 0.009 0.000 1.076 66 V CB -0.296 31.532 31.823 0.009 0.000 0.664 66 V HN 0.909 nan 8.190 nan 0.000 0.461 67 S N -0.478 115.228 115.700 0.010 0.000 2.727 67 S HA 0.036 4.506 4.470 -0.000 0.000 0.226 67 S C 1.037 175.645 174.600 0.012 0.000 0.963 67 S CA 0.646 58.852 58.200 0.011 0.000 0.950 67 S CB -0.577 62.629 63.200 0.009 0.000 0.779 67 S HN 0.714 nan 8.310 nan 0.000 0.532 68 N N 1.441 120.148 118.700 0.012 0.000 2.275 68 N HA 0.257 4.997 4.740 -0.000 0.000 0.236 68 N C -0.154 175.366 175.510 0.017 0.000 1.154 68 N CA 0.200 53.258 53.050 0.013 0.000 0.866 68 N CB 1.422 39.914 38.487 0.009 0.000 1.093 68 N HN 0.565 nan 8.380 nan 0.000 0.515 69 V N -3.430 116.497 119.914 0.021 0.000 3.181 69 V HA 1.006 5.126 4.120 -0.000 0.000 0.308 69 V C -1.177 174.943 176.094 0.043 0.000 1.214 69 V CA -1.295 61.023 62.300 0.030 0.000 1.053 69 V CB 1.798 33.636 31.823 0.025 0.000 1.069 69 V HN -0.042 nan 8.190 nan 0.000 0.441 70 A N 2.244 125.105 122.820 0.069 0.000 2.427 70 A HA 0.775 5.095 4.320 -0.000 0.000 0.298 70 A C -0.338 177.333 177.584 0.145 0.000 1.036 70 A CA -0.649 51.444 52.037 0.095 0.000 0.701 70 A CB 1.247 20.313 19.000 0.110 0.000 1.250 70 A HN 1.853 nan 8.150 nan 0.000 0.412 71 I N 0.525 121.179 120.570 0.140 0.000 2.593 71 I HA 0.227 4.397 4.170 -0.000 0.000 0.304 71 I C -0.220 176.094 176.117 0.328 0.000 1.176 71 I CA -0.194 61.228 61.300 0.203 0.000 1.533 71 I CB -0.787 37.292 38.000 0.132 0.000 1.492 71 I HN 0.489 nan 8.210 nan 0.000 0.704 72 F N 6.406 126.417 119.950 0.101 0.000 2.580 72 F HA -0.100 4.427 4.527 -0.000 0.000 0.398 72 F C 1.578 177.387 175.800 0.015 0.000 1.023 72 F CA 0.461 58.489 58.000 0.046 0.000 1.188 72 F CB 0.213 39.222 39.000 0.015 0.000 1.005 72 F HN 0.683 nan 8.300 nan 0.000 0.546 73 N N 4.342 122.791 118.700 -0.417 0.000 2.373 73 N HA 0.226 4.966 4.740 -0.000 0.000 0.181 73 N C 1.382 176.573 175.510 -0.531 0.000 1.082 73 N CA 0.471 53.105 53.050 -0.694 0.000 0.885 73 N CB 0.203 37.803 38.487 -1.478 0.000 0.977 73 N HN 0.747 nan 8.380 nan 0.000 0.462 74 A N 0.615 123.037 122.820 -0.662 0.000 3.292 74 A HA -0.394 3.926 4.320 -0.000 0.000 0.241 74 A C 2.011 179.395 177.584 -0.334 0.000 0.569 74 A CA 1.697 53.493 52.037 -0.402 0.000 1.149 74 A CB -2.485 16.469 19.000 -0.077 0.000 1.321 74 A HN 0.789 nan 8.150 nan 0.000 0.679 75 A N -1.409 121.201 122.820 -0.351 0.000 2.131 75 A HA 0.170 4.490 4.320 -0.000 0.000 0.220 75 A C 1.953 179.389 177.584 -0.247 0.000 1.158 75 A CA 2.873 54.752 52.037 -0.264 0.000 0.665 75 A CB -0.759 18.071 19.000 -0.284 0.000 0.795 75 A HN 1.992 nan 8.150 nan 0.000 0.460 76 T N -6.959 107.396 114.554 -0.330 0.000 3.092 76 T HA 0.428 4.778 4.350 -0.000 0.000 0.273 76 T C 1.054 175.569 174.700 -0.308 0.000 0.898 76 T CA 0.905 62.851 62.100 -0.257 0.000 0.868 76 T CB 0.010 68.748 68.868 -0.217 0.000 1.228 76 T HN 1.816 nan 8.240 nan 0.000 0.555 77 G N 1.710 110.162 108.800 -0.579 0.000 2.291 77 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.271 77 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.271 77 G C -0.177 174.354 174.900 -0.615 0.000 1.099 77 G CA 0.452 45.084 45.100 -0.780 0.000 0.919 77 G HN 0.682 nan 8.290 nan 0.000 0.496 78 K N -1.556 118.415 120.400 -0.716 0.000 2.160 78 K HA 0.844 5.164 4.320 -0.000 0.000 0.251 78 K C -1.332 175.183 176.600 -0.141 0.000 0.760 78 K CA 0.100 56.256 56.287 -0.219 0.000 0.613 78 K CB 0.823 33.263 32.500 -0.100 0.000 1.455 78 K HN 1.358 nan 8.250 nan 0.000 0.378 79 A N 2.203 125.036 122.820 0.021 0.000 2.686 79 A HA 0.364 4.684 4.320 -0.000 0.000 0.299 79 A C -1.914 175.754 177.584 0.140 0.000 1.151 79 A CA -0.590 51.542 52.037 0.159 0.000 0.851 79 A CB -0.077 19.027 19.000 0.174 0.000 1.448 79 A HN 0.493 nan 8.150 nan 0.000 0.404 80 D N 2.838 123.356 120.400 0.197 0.000 2.489 80 D HA 0.381 5.021 4.640 -0.000 0.000 0.237 80 D C 1.063 177.374 176.300 0.018 0.000 1.212 80 D CA 0.032 54.097 54.000 0.108 0.000 1.058 80 D CB -0.012 40.873 40.800 0.141 0.000 1.098 80 D HN 0.582 nan 8.370 nan 0.000 0.509 81 R N 0.513 121.000 120.500 -0.022 0.000 3.682 81 R HA -0.302 4.038 4.340 -0.000 0.000 0.519 81 R C 0.701 176.860 176.300 -0.236 0.000 0.241 81 R CA 1.772 57.811 56.100 -0.102 0.000 1.619 81 R CB -1.374 28.860 30.300 -0.110 0.000 0.923 81 R HN 0.328 nan 8.270 nan 0.000 0.598 82 V N -2.710 116.975 119.914 -0.382 0.000 3.602 82 V HA 0.370 4.490 4.120 -0.000 0.000 0.186 82 V C 0.813 176.302 176.094 -1.008 0.000 1.444 82 V CA 0.399 62.314 62.300 -0.642 0.000 1.221 82 V CB 0.194 31.685 31.823 -0.554 0.000 1.180 82 V HN 1.277 nan 8.190 nan 0.000 0.554 83 G N 0.827 109.115 108.800 -0.853 0.000 2.916 83 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.533 83 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.533 83 G C -0.984 173.293 174.900 -1.038 0.000 1.516 83 G CA 0.100 44.579 45.100 -1.035 0.000 0.944 83 G HN 0.455 nan 8.290 nan 0.000 0.555 84 F N 0.541 120.395 119.950 -0.159 0.000 2.596 84 F HA 0.896 5.423 4.527 -0.000 0.000 0.311 84 F C 0.417 176.443 175.800 0.377 0.000 1.116 84 F CA -0.722 57.355 58.000 0.129 0.000 0.957 84 F CB 2.475 41.496 39.000 0.035 0.000 1.250 84 F HN 0.800 nan 8.300 nan 0.000 0.444 85 R N 2.413 123.224 120.500 0.518 0.000 3.926 85 R HA 0.368 4.708 4.340 -0.000 0.000 0.262 85 R C -2.258 174.259 176.300 0.361 0.000 0.942 85 R CA -1.392 54.922 56.100 0.358 0.000 0.876 85 R CB 0.267 30.717 30.300 0.250 0.000 1.361 85 R HN 0.725 nan 8.270 nan 0.000 0.546 86 F N 0.068 120.060 119.950 0.071 0.000 3.194 86 F HA 0.223 4.750 4.527 -0.000 0.000 0.327 86 F C 0.587 176.397 175.800 0.017 0.000 1.141 86 F CA 0.029 58.048 58.000 0.033 0.000 0.862 86 F CB 0.670 39.703 39.000 0.055 0.000 1.447 86 F HN 0.614 nan 8.300 nan 0.000 0.479 87 E N 0.609 120.022 120.200 -1.311 0.000 2.190 87 E HA 0.150 4.500 4.350 -0.000 0.000 0.191 87 E C -0.155 176.146 176.600 -0.498 0.000 0.978 87 E CA 0.922 56.831 56.400 -0.818 0.000 0.839 87 E CB -0.001 29.201 29.700 -0.829 0.000 0.787 87 E HN 0.463 nan 8.360 nan 0.000 0.473 88 D N -1.020 119.109 120.400 -0.452 0.000 2.487 88 D HA 0.408 5.048 4.640 -0.000 0.000 0.262 88 D C 1.366 177.806 176.300 0.234 0.000 1.130 88 D CA 0.123 54.170 54.000 0.078 0.000 1.038 88 D CB 1.104 42.086 40.800 0.304 0.000 1.142 88 D HN 0.040 nan 8.370 nan 0.000 0.575 89 G N -0.124 108.777 108.800 0.168 0.000 2.517 89 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.222 89 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.222 89 G C 0.136 175.143 174.900 0.178 0.000 1.109 89 G CA 0.738 45.920 45.100 0.138 0.000 0.746 89 G HN 0.427 nan 8.290 nan 0.000 0.576 90 K N 0.731 121.276 120.400 0.241 0.000 2.402 90 K HA 0.116 4.436 4.320 -0.000 0.000 0.279 90 K C 1.099 177.825 176.600 0.211 0.000 1.082 90 K CA -0.036 56.342 56.287 0.152 0.000 1.080 90 K CB 1.068 33.556 32.500 -0.020 0.000 0.899 90 K HN 0.102 nan 8.250 nan 0.000 0.469 91 K N 2.155 122.658 120.400 0.171 0.000 2.009 91 K HA -0.152 4.168 4.320 -0.000 0.000 0.210 91 K C -0.370 176.388 176.600 0.263 0.000 1.049 91 K CA 1.081 57.518 56.287 0.251 0.000 0.929 91 K CB 0.017 32.682 32.500 0.275 0.000 0.714 91 K HN 0.468 nan 8.250 nan 0.000 0.440 92 V N 0.804 120.791 119.914 0.121 0.000 3.619 92 V HA -0.276 3.844 4.120 -0.000 0.000 0.515 92 V C -0.370 175.716 176.094 -0.014 0.000 0.682 92 V CA 0.676 62.972 62.300 -0.005 0.000 2.068 92 V CB -0.810 30.942 31.823 -0.119 0.000 2.485 92 V HN 0.411 nan 8.190 nan 0.000 0.512 93 R N 3.934 124.306 120.500 -0.214 0.000 2.500 93 R HA 0.834 5.174 4.340 -0.000 0.000 0.277 93 R C -0.407 175.731 176.300 -0.269 0.000 1.026 93 R CA -0.298 55.503 56.100 -0.500 0.000 1.058 93 R CB 1.099 31.019 30.300 -0.634 0.000 1.078 93 R HN 0.791 nan 8.270 nan 0.000 0.509 94 F N -0.984 118.716 119.950 -0.417 0.000 2.588 94 F HA 0.429 4.956 4.527 -0.000 0.000 0.318 94 F C -1.262 174.378 175.800 -0.267 0.000 1.155 94 F CA -1.713 56.126 58.000 -0.268 0.000 0.967 94 F CB 0.560 39.507 39.000 -0.088 0.000 1.236 94 F HN 0.228 nan 8.300 nan 0.000 0.455 95 F N 4.220 124.187 119.950 0.030 0.000 2.571 95 F HA 0.209 4.736 4.527 -0.000 0.000 0.384 95 F C 1.187 177.031 175.800 0.073 0.000 1.058 95 F CA -0.136 57.849 58.000 -0.025 0.000 1.200 95 F CB 0.250 39.236 39.000 -0.024 0.000 1.077 95 F HN 0.383 nan 8.300 nan 0.000 0.558 96 K N 1.515 121.996 120.400 0.135 0.000 2.274 96 K HA -0.030 4.290 4.320 -0.000 0.000 0.255 96 K C 1.319 178.014 176.600 0.158 0.000 1.005 96 K CA 0.958 57.339 56.287 0.156 0.000 0.864 96 K CB 0.061 32.597 32.500 0.059 0.000 1.013 96 K HN 0.888 nan 8.250 nan 0.000 0.519 97 S N -1.055 114.720 115.700 0.126 0.000 2.242 97 S HA -0.334 4.136 4.470 -0.000 0.000 0.233 97 S C 0.604 175.250 174.600 0.077 0.000 1.183 97 S CA 2.042 60.291 58.200 0.082 0.000 1.639 97 S CB -1.611 61.621 63.200 0.054 0.000 2.135 97 S HN 0.827 nan 8.310 nan 0.000 0.602 98 N N -0.380 118.386 118.700 0.110 0.000 2.113 98 N HA 0.395 5.135 4.740 -0.000 0.000 0.223 98 N C 0.362 175.938 175.510 0.111 0.000 1.310 98 N CA 0.508 53.608 53.050 0.083 0.000 0.896 98 N CB 0.412 38.930 38.487 0.051 0.000 1.097 98 N HN 0.832 nan 8.380 nan 0.000 0.507 99 S N -0.095 115.725 115.700 0.201 0.000 3.581 99 S HA -0.234 4.236 4.470 -0.000 0.000 0.354 99 S C 0.915 175.623 174.600 0.180 0.000 1.059 99 S CA 1.079 59.392 58.200 0.189 0.000 1.060 99 S CB -1.558 61.597 63.200 -0.073 0.000 0.908 99 S HN 0.563 nan 8.310 nan 0.000 0.475 100 E N 1.496 121.852 120.200 0.260 0.000 2.331 100 E HA -0.068 4.282 4.350 -0.000 0.000 0.199 100 E C 0.459 177.216 176.600 0.262 0.000 1.008 100 E CA 1.285 57.824 56.400 0.232 0.000 0.843 100 E CB -0.517 29.317 29.700 0.223 0.000 0.761 100 E HN 0.657 nan 8.360 nan 0.000 0.507 101 T N 0.584 115.324 114.554 0.309 0.000 2.481 101 T HA -0.263 4.087 4.350 -0.000 0.000 0.509 101 T C 0.274 175.080 174.700 0.177 0.000 0.816 101 T CA 0.510 62.739 62.100 0.215 0.000 2.695 101 T CB -1.578 67.377 68.868 0.145 0.000 1.693 101 T HN 0.400 nan 8.240 nan 0.000 0.491 102 I N 0.000 120.637 120.570 0.111 0.000 2.984 102 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 102 I CA 0.000 61.403 61.300 0.171 0.000 1.566 102 I CB 0.000 37.921 38.000 -0.131 0.000 1.214 102 I HN 0.000 nan 8.210 nan 0.000 0.494