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 2qw7_1_I DATA FIRST_RESID 1 DATA SEQUENCE MQLAKVLGTV VSTSKTPNLT GVKLLLVQFL DTKGQPLERY EVAGDVVGAG DATA SEQUENCE LNEWVLVARG SAARKERGNG DRPLDAMVVG IIDTVNVASG SLYNKR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.179 176.300 -0.202 0.000 1.140 1 M CA 0.000 55.228 55.300 -0.121 0.000 0.988 1 M CB 0.000 32.555 32.600 -0.075 0.000 1.302 2 Q N 1.731 121.344 119.800 -0.311 0.000 2.309 2 Q HA 0.669 5.009 4.340 -0.000 0.000 0.264 2 Q C -1.208 174.588 176.000 -0.341 0.000 1.008 2 Q CA -0.651 54.863 55.803 -0.482 0.000 0.853 2 Q CB 2.340 30.387 28.738 -1.151 0.000 1.314 2 Q HN 0.647 nan 8.270 nan 0.000 0.448 3 L N 1.420 122.467 121.223 -0.293 0.000 2.410 3 L HA 0.540 4.880 4.340 -0.000 0.000 0.273 3 L C 0.075 176.777 176.870 -0.279 0.000 1.152 3 L CA -0.191 54.502 54.840 -0.245 0.000 0.855 3 L CB 0.544 42.448 42.059 -0.259 0.000 1.129 3 L HN 0.634 nan 8.230 nan 0.000 0.463 4 A N 4.080 126.761 122.820 -0.233 0.000 2.572 4 A HA 0.673 4.993 4.320 -0.000 0.000 0.295 4 A C -1.232 176.210 177.584 -0.237 0.000 1.072 4 A CA -0.764 51.205 52.037 -0.114 0.000 0.691 4 A CB 1.857 20.957 19.000 0.166 0.000 1.291 4 A HN 0.626 nan 8.150 nan 0.000 0.404 5 K N 1.005 121.279 120.400 -0.209 0.000 2.270 5 K HA 0.627 4.947 4.320 -0.000 0.000 0.255 5 K C -1.198 175.378 176.600 -0.041 0.000 0.936 5 K CA -0.521 55.663 56.287 -0.173 0.000 0.809 5 K CB 1.754 34.122 32.500 -0.221 0.000 1.131 5 K HN 0.476 nan 8.250 nan 0.000 0.427 6 V N 6.314 126.235 119.914 0.012 0.000 2.439 6 V HA 0.020 4.140 4.120 -0.000 0.000 0.271 6 V C 0.827 176.928 176.094 0.012 0.000 1.040 6 V CA -0.205 62.108 62.300 0.023 0.000 1.002 6 V CB 0.945 32.793 31.823 0.043 0.000 1.000 6 V HN 0.800 nan 8.190 nan 0.000 0.477 7 L N 4.263 125.482 121.223 -0.007 0.000 2.202 7 L HA 0.490 4.830 4.340 -0.000 0.000 0.205 7 L C 1.156 178.015 176.870 -0.019 0.000 1.083 7 L CA 1.791 56.618 54.840 -0.022 0.000 0.790 7 L CB -0.568 41.459 42.059 -0.054 0.000 0.942 7 L HN 0.892 nan 8.230 nan 0.000 0.452 8 G N -2.428 106.363 108.800 -0.016 0.000 2.393 8 G HA2 0.372 4.332 3.960 -0.000 0.000 0.264 8 G HA3 0.372 4.332 3.960 -0.000 0.000 0.264 8 G C -1.306 173.590 174.900 -0.007 0.000 1.221 8 G CA -0.127 44.965 45.100 -0.012 0.000 0.912 8 G HN -0.156 nan 8.290 nan 0.000 0.483 9 T N -0.447 114.102 114.554 -0.009 0.000 2.907 9 T HA 0.656 5.006 4.350 -0.000 0.000 0.292 9 T C -1.017 173.677 174.700 -0.009 0.000 1.043 9 T CA -0.412 61.686 62.100 -0.003 0.000 1.003 9 T CB 2.164 71.033 68.868 0.002 0.000 1.084 9 T HN 0.593 nan 8.240 nan 0.000 0.483 10 V N 2.552 122.464 119.914 -0.003 0.000 2.409 10 V HA 0.480 4.600 4.120 -0.000 0.000 0.291 10 V C -0.503 175.591 176.094 0.000 0.000 1.020 10 V CA -0.605 61.692 62.300 -0.004 0.000 0.848 10 V CB 1.742 33.566 31.823 0.003 0.000 0.990 10 V HN 0.708 nan 8.190 nan 0.000 0.430 11 V N 4.568 124.481 119.914 -0.003 0.000 2.370 11 V HA 0.607 4.727 4.120 -0.000 0.000 0.283 11 V C 0.063 176.157 176.094 -0.000 0.000 1.023 11 V CA -0.142 62.158 62.300 -0.000 0.000 0.857 11 V CB 1.856 33.678 31.823 -0.001 0.000 0.985 11 V HN 0.857 nan 8.190 nan 0.000 0.443 12 S N 2.743 118.444 115.700 0.002 0.000 2.647 12 S HA 0.453 4.923 4.470 -0.000 0.000 0.300 12 S C 0.711 175.312 174.600 0.002 0.000 1.129 12 S CA 0.162 58.363 58.200 0.002 0.000 1.029 12 S CB 1.866 65.069 63.200 0.004 0.000 1.007 12 S HN 0.929 nan 8.310 nan 0.000 0.484 13 T N 0.983 115.538 114.554 0.001 0.000 3.042 13 T HA 0.242 4.592 4.350 -0.000 0.000 0.245 13 T C 0.622 175.323 174.700 0.002 0.000 1.029 13 T CA 0.107 62.208 62.100 0.002 0.000 1.120 13 T CB -0.196 68.672 68.868 0.001 0.000 0.917 13 T HN 0.438 nan 8.240 nan 0.000 0.467 14 S N 2.829 118.530 115.700 0.001 0.000 2.473 14 S HA 0.481 4.951 4.470 -0.000 0.000 0.312 14 S C -0.199 174.402 174.600 0.002 0.000 1.087 14 S CA -0.819 57.382 58.200 0.001 0.000 1.077 14 S CB -0.087 63.113 63.200 0.001 0.000 1.065 14 S HN 0.750 nan 8.310 nan 0.000 0.510 15 K N 0.302 120.703 120.400 0.002 0.000 2.507 15 K HA 0.481 4.801 4.320 -0.000 0.000 0.284 15 K C -0.573 176.029 176.600 0.003 0.000 1.038 15 K CA -0.972 55.316 56.287 0.003 0.000 0.903 15 K CB 0.756 33.258 32.500 0.004 0.000 1.531 15 K HN 0.152 nan 8.250 nan 0.000 0.430 16 T N 0.852 115.407 114.554 0.003 0.000 2.918 16 T HA 0.192 4.542 4.350 -0.000 0.000 0.302 16 T C -1.725 172.977 174.700 0.003 0.000 1.045 16 T CA -1.732 60.370 62.100 0.003 0.000 1.114 16 T CB 0.513 69.382 68.868 0.003 0.000 0.965 16 T HN 0.422 nan 8.240 nan 0.000 0.540 17 P HA -0.016 nan 4.420 nan 0.000 0.222 17 P C 0.897 178.199 177.300 0.004 0.000 1.147 17 P CA 0.732 63.834 63.100 0.003 0.000 0.790 17 P CB 0.097 31.798 31.700 0.003 0.000 0.780 18 N N -0.448 118.255 118.700 0.004 0.000 2.494 18 N HA -0.002 4.738 4.740 -0.000 0.000 0.182 18 N C 1.203 176.716 175.510 0.005 0.000 1.076 18 N CA 0.666 53.718 53.050 0.004 0.000 0.908 18 N CB -0.286 38.203 38.487 0.004 0.000 0.967 18 N HN 0.294 nan 8.380 nan 0.000 0.449 19 L N 0.619 121.845 121.223 0.005 0.000 2.818 19 L HA 0.169 4.509 4.340 -0.000 0.000 0.243 19 L C -0.107 176.767 176.870 0.006 0.000 1.185 19 L CA 0.039 54.883 54.840 0.006 0.000 0.988 19 L CB 0.033 42.096 42.059 0.006 0.000 1.292 19 L HN -0.127 nan 8.230 nan 0.000 0.519 20 T N 0.216 114.774 114.554 0.006 0.000 2.794 20 T HA 0.400 4.750 4.350 -0.000 0.000 0.296 20 T C 1.150 175.854 174.700 0.006 0.000 0.949 20 T CA 0.565 62.668 62.100 0.006 0.000 1.101 20 T CB 1.356 70.227 68.868 0.005 0.000 0.905 20 T HN 0.493 nan 8.240 nan 0.000 0.516 21 G N 2.047 110.851 108.800 0.007 0.000 2.176 21 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.253 21 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.253 21 G C 0.238 175.143 174.900 0.009 0.000 0.979 21 G CA 0.016 45.120 45.100 0.008 0.000 0.641 21 G HN 1.230 nan 8.290 nan 0.000 0.530 22 V N -0.275 119.644 119.914 0.010 0.000 2.407 22 V HA 0.820 4.940 4.120 -0.000 0.000 0.278 22 V C 0.349 176.451 176.094 0.013 0.000 1.037 22 V CA -0.627 61.680 62.300 0.012 0.000 0.900 22 V CB 1.466 33.297 31.823 0.012 0.000 0.983 22 V HN 0.516 nan 8.190 nan 0.000 0.459 23 K N 6.062 126.470 120.400 0.014 0.000 2.339 23 K HA 0.467 4.787 4.320 -0.000 0.000 0.286 23 K C -0.892 175.718 176.600 0.018 0.000 1.050 23 K CA 0.029 56.325 56.287 0.015 0.000 0.956 23 K CB 0.515 33.026 32.500 0.017 0.000 0.990 23 K HN 0.862 nan 8.250 nan 0.000 0.475 24 L N 6.395 127.628 121.223 0.016 0.000 2.276 24 L HA 0.401 4.741 4.340 -0.000 0.000 0.286 24 L C -0.599 176.283 176.870 0.020 0.000 1.024 24 L CA -0.654 54.197 54.840 0.019 0.000 0.826 24 L CB 0.656 42.725 42.059 0.017 0.000 1.211 24 L HN 0.473 nan 8.230 nan 0.000 0.422 25 L N 4.146 125.385 121.223 0.027 0.000 2.317 25 L HA 0.432 4.772 4.340 -0.000 0.000 0.281 25 L C -0.390 176.499 176.870 0.031 0.000 1.024 25 L CA -0.876 53.979 54.840 0.026 0.000 0.810 25 L CB 2.291 44.369 42.059 0.032 0.000 1.240 25 L HN 0.424 nan 8.230 nan 0.000 0.427 26 L N 5.277 126.509 121.223 0.015 0.000 2.295 26 L HA 0.306 4.646 4.340 -0.000 0.000 0.288 26 L C -0.221 176.655 176.870 0.009 0.000 1.079 26 L CA -0.128 54.717 54.840 0.008 0.000 0.830 26 L CB 0.995 43.021 42.059 -0.055 0.000 1.200 26 L HN 0.369 nan 8.230 nan 0.000 0.438 27 V N 2.864 122.802 119.914 0.040 0.000 2.378 27 V HA 0.506 4.626 4.120 -0.000 0.000 0.288 27 V C -0.250 175.858 176.094 0.024 0.000 1.016 27 V CA -0.734 61.591 62.300 0.043 0.000 0.840 27 V CB 1.170 33.049 31.823 0.094 0.000 0.994 27 V HN 0.848 nan 8.190 nan 0.000 0.431 28 Q N 4.315 124.117 119.800 0.003 0.000 2.286 28 Q HA 0.456 4.796 4.340 -0.000 0.000 0.257 28 Q C -0.802 175.249 176.000 0.085 0.000 0.941 28 Q CA -0.517 55.279 55.803 -0.011 0.000 0.912 28 Q CB 0.937 29.653 28.738 -0.038 0.000 1.192 28 Q HN 0.811 nan 8.270 nan 0.000 0.410 29 F N 3.050 122.973 119.950 -0.045 0.000 2.459 29 F HA 0.139 4.666 4.527 0.000 0.000 0.346 29 F C -0.055 175.652 175.800 -0.155 0.000 1.128 29 F CA -0.896 57.042 58.000 -0.104 0.000 1.268 29 F CB 0.588 39.544 39.000 -0.075 0.000 1.161 29 F HN 0.366 nan 8.300 nan 0.000 0.583 30 L N 2.030 123.231 121.223 -0.037 0.000 2.354 30 L HA 0.300 4.640 4.340 -0.000 0.000 0.269 30 L C -0.184 176.601 176.870 -0.142 0.000 1.005 30 L CA -0.763 53.967 54.840 -0.183 0.000 0.819 30 L CB 1.484 43.257 42.059 -0.477 0.000 1.311 30 L HN 0.537 nan 8.230 nan 0.000 0.423 31 D N -0.889 119.453 120.400 -0.096 0.000 2.511 31 D HA 0.111 4.751 4.640 -0.000 0.000 0.276 31 D C 0.827 177.100 176.300 -0.046 0.000 1.220 31 D CA -0.322 53.644 54.000 -0.057 0.000 1.077 31 D CB 0.118 40.905 40.800 -0.021 0.000 1.126 31 D HN 0.411 nan 8.370 nan 0.000 0.583 32 T N -1.849 112.696 114.554 -0.014 0.000 3.007 32 T HA -0.048 4.302 4.350 -0.000 0.000 0.270 32 T C 0.970 175.700 174.700 0.050 0.000 1.107 32 T CA 0.948 63.056 62.100 0.014 0.000 1.118 32 T CB -0.230 68.645 68.868 0.011 0.000 0.889 32 T HN 0.277 nan 8.240 nan 0.000 0.506 33 K N -0.054 120.374 120.400 0.048 0.000 2.498 33 K HA 0.368 4.688 4.320 -0.000 0.000 0.207 33 K C 1.108 177.778 176.600 0.115 0.000 1.033 33 K CA 0.190 56.524 56.287 0.078 0.000 1.138 33 K CB 0.526 33.060 32.500 0.056 0.000 0.860 33 K HN 0.208 nan 8.250 nan 0.000 0.490 34 G N 1.180 110.046 108.800 0.110 0.000 2.168 34 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.257 34 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.257 34 G C -0.150 174.755 174.900 0.009 0.000 0.997 34 G CA 0.159 45.328 45.100 0.116 0.000 0.708 34 G HN 0.233 nan 8.290 nan 0.000 0.520 35 Q N 0.243 120.037 119.800 -0.010 0.000 2.230 35 Q HA 0.447 4.787 4.340 -0.000 0.000 0.248 35 Q C -2.291 173.677 176.000 -0.054 0.000 0.915 35 Q CA -1.955 53.841 55.803 -0.011 0.000 0.900 35 Q CB 1.842 30.587 28.738 0.012 0.000 1.229 35 Q HN 0.326 nan 8.270 nan 0.000 0.439 36 P HA 0.230 nan 4.420 nan 0.000 0.280 36 P C -0.530 176.763 177.300 -0.012 0.000 1.244 36 P CA -0.043 63.031 63.100 -0.045 0.000 0.784 36 P CB 0.884 32.562 31.700 -0.037 0.000 0.913 37 L N 2.048 123.277 121.223 0.010 0.000 2.376 37 L HA 0.337 4.677 4.340 -0.000 0.000 0.267 37 L C 2.049 178.938 176.870 0.031 0.000 1.035 37 L CA -0.615 54.246 54.840 0.034 0.000 0.800 37 L CB 0.836 42.941 42.059 0.077 0.000 1.290 37 L HN 0.388 nan 8.230 nan 0.000 0.462 38 E N -0.014 120.206 120.200 0.033 0.000 2.158 38 E HA -0.032 4.318 4.350 -0.000 0.000 0.191 38 E C 0.220 176.851 176.600 0.050 0.000 0.982 38 E CA 0.066 56.486 56.400 0.033 0.000 0.823 38 E CB 0.466 30.183 29.700 0.028 0.000 0.766 38 E HN 0.317 nan 8.360 nan 0.000 0.468 39 R N 0.584 121.095 120.500 0.018 0.000 2.698 39 R HA 0.043 4.383 4.340 -0.000 0.000 0.266 39 R C -0.148 175.966 176.300 -0.310 0.000 1.026 39 R CA 0.425 56.456 56.100 -0.115 0.000 1.102 39 R CB -0.292 30.000 30.300 -0.013 0.000 0.978 39 R HN 0.202 nan 8.270 nan 0.000 0.436 40 Y N -2.535 117.358 120.300 -0.679 0.000 2.744 40 Y HA 0.665 5.215 4.550 0.000 0.000 0.330 40 Y C -1.018 174.405 175.900 -0.796 0.000 1.263 40 Y CA -1.166 56.443 58.100 -0.818 0.000 1.065 40 Y CB 1.630 39.864 38.460 -0.378 0.000 1.306 40 Y HN 0.317 nan 8.280 nan 0.000 0.459 41 E N 0.569 120.474 120.200 -0.491 0.000 2.366 41 E HA 0.407 4.757 4.350 -0.000 0.000 0.278 41 E C -1.715 174.924 176.600 0.064 0.000 0.923 41 E CA -0.909 55.308 56.400 -0.305 0.000 0.761 41 E CB 3.074 32.660 29.700 -0.189 0.000 1.231 41 E HN 0.582 nan 8.360 nan 0.000 0.443 42 V N 1.824 121.787 119.914 0.082 0.000 2.353 42 V HA 0.488 4.608 4.120 -0.000 0.000 0.264 42 V C 0.086 176.205 176.094 0.043 0.000 1.049 42 V CA -0.213 62.142 62.300 0.092 0.000 0.896 42 V CB 0.637 32.516 31.823 0.094 0.000 1.025 42 V HN 0.678 nan 8.190 nan 0.000 0.475 43 A N 4.348 127.196 122.820 0.048 0.000 2.340 43 A HA 0.868 5.188 4.320 -0.000 0.000 0.331 43 A C 0.496 178.102 177.584 0.037 0.000 1.140 43 A CA -0.169 51.895 52.037 0.044 0.000 0.801 43 A CB 1.303 20.343 19.000 0.066 0.000 1.234 43 A HN 0.886 nan 8.150 nan 0.000 0.469 44 G N 0.027 108.846 108.800 0.031 0.000 2.527 44 G HA2 0.448 4.408 3.960 -0.000 0.000 0.248 44 G HA3 0.448 4.408 3.960 -0.000 0.000 0.248 44 G C -0.948 173.970 174.900 0.030 0.000 1.231 44 G CA 0.001 45.117 45.100 0.027 0.000 0.838 44 G HN 0.645 nan 8.290 nan 0.000 0.570 45 D N 0.294 120.710 120.400 0.027 0.000 2.481 45 D HA 0.317 4.957 4.640 -0.000 0.000 0.246 45 D C 0.109 176.424 176.300 0.025 0.000 1.109 45 D CA -0.520 53.498 54.000 0.029 0.000 0.845 45 D CB 1.893 42.711 40.800 0.031 0.000 1.160 45 D HN 0.046 nan 8.370 nan 0.000 0.534 46 V N 3.799 123.729 119.914 0.026 0.000 3.528 46 V HA 0.135 4.255 4.120 -0.000 0.000 0.294 46 V C 0.886 176.995 176.094 0.024 0.000 1.404 46 V CA 0.351 62.664 62.300 0.022 0.000 1.065 46 V CB 0.752 32.587 31.823 0.020 0.000 0.904 46 V HN 0.503 nan 8.190 nan 0.000 0.435 47 V N 0.054 119.985 119.914 0.028 0.000 3.455 47 V HA 0.478 4.598 4.120 -0.000 0.000 0.250 47 V C 1.427 177.540 176.094 0.031 0.000 1.230 47 V CA 1.099 63.417 62.300 0.030 0.000 1.105 47 V CB 0.706 32.551 31.823 0.036 0.000 0.850 47 V HN 0.659 nan 8.190 nan 0.000 0.461 48 G N 1.074 109.893 108.800 0.032 0.000 2.270 48 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.224 48 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.224 48 G C 0.049 174.972 174.900 0.039 0.000 1.079 48 G CA 0.108 45.227 45.100 0.032 0.000 0.807 48 G HN 0.930 nan 8.290 nan 0.000 0.492 49 A N -0.589 122.258 122.820 0.044 0.000 2.322 49 A HA 0.955 5.275 4.320 -0.000 0.000 0.269 49 A C 0.957 178.571 177.584 0.050 0.000 1.094 49 A CA 0.605 52.674 52.037 0.054 0.000 0.807 49 A CB 1.229 20.267 19.000 0.063 0.000 1.047 49 A HN 1.897 nan 8.150 nan 0.000 0.487 50 G N -0.655 108.180 108.800 0.058 0.000 2.730 50 G HA2 0.536 4.496 3.960 -0.000 0.000 0.289 50 G HA3 0.536 4.496 3.960 -0.000 0.000 0.289 50 G C -0.700 174.236 174.900 0.059 0.000 1.341 50 G CA -0.891 44.240 45.100 0.051 0.000 0.932 50 G HN 0.956 nan 8.290 nan 0.000 0.481 51 L N 1.130 122.382 121.223 0.049 0.000 2.678 51 L HA -0.007 4.333 4.340 -0.000 0.000 0.285 51 L C 1.025 177.939 176.870 0.073 0.000 1.233 51 L CA 0.874 55.744 54.840 0.049 0.000 0.920 51 L CB -0.603 41.478 42.059 0.037 0.000 1.176 51 L HN 0.764 nan 8.230 nan 0.000 0.495 52 N N 1.296 120.044 118.700 0.080 0.000 2.936 52 N HA -0.218 4.522 4.740 -0.000 0.000 0.236 52 N C -0.080 175.551 175.510 0.202 0.000 0.930 52 N CA 1.446 54.569 53.050 0.121 0.000 0.966 52 N CB -0.941 37.616 38.487 0.116 0.000 1.090 52 N HN 0.816 nan 8.380 nan 0.000 0.592 53 E N -0.516 119.792 120.200 0.180 0.000 2.383 53 E HA 0.058 4.408 4.350 -0.000 0.000 0.264 53 E C -0.119 176.659 176.600 0.297 0.000 1.050 53 E CA -0.240 56.306 56.400 0.243 0.000 0.896 53 E CB 0.372 30.173 29.700 0.168 0.000 0.982 53 E HN 0.084 nan 8.360 nan 0.000 0.424 54 W N 2.413 123.692 121.300 -0.035 0.000 2.315 54 W HA 0.316 4.976 4.660 -0.000 0.000 0.316 54 W C -0.215 176.261 176.519 -0.073 0.000 1.211 54 W CA -0.380 56.866 57.345 -0.165 0.000 1.201 54 W CB 0.661 29.803 29.460 -0.530 0.000 1.184 54 W HN 0.193 nan 8.180 nan 0.000 0.544 55 V N 1.383 121.372 119.914 0.124 0.000 3.130 55 V HA 0.626 4.746 4.120 -0.000 0.000 0.310 55 V C -1.141 174.977 176.094 0.039 0.000 1.158 55 V CA -1.618 60.735 62.300 0.088 0.000 1.029 55 V CB 1.922 33.786 31.823 0.069 0.000 1.057 55 V HN 0.337 nan 8.190 nan 0.000 0.436 56 L N 2.239 123.485 121.223 0.039 0.000 2.272 56 L HA 0.646 4.986 4.340 -0.000 0.000 0.289 56 L C -0.788 176.084 176.870 0.004 0.000 1.032 56 L CA -0.746 54.097 54.840 0.004 0.000 0.810 56 L CB 1.791 43.858 42.059 0.014 0.000 1.205 56 L HN 0.577 nan 8.230 nan 0.000 0.422 57 V N 3.274 123.172 119.914 -0.027 0.000 2.357 57 V HA 0.481 4.601 4.120 -0.000 0.000 0.284 57 V C 0.427 176.508 176.094 -0.023 0.000 1.018 57 V CA -0.611 61.696 62.300 0.011 0.000 0.841 57 V CB 1.510 33.392 31.823 0.098 0.000 0.991 57 V HN 0.840 nan 8.190 nan 0.000 0.437 58 A N 6.082 128.906 122.820 0.006 0.000 2.328 58 A HA 0.784 5.104 4.320 -0.000 0.000 0.284 58 A C 0.115 177.710 177.584 0.018 0.000 1.160 58 A CA -0.414 51.622 52.037 -0.002 0.000 0.818 58 A CB 0.436 19.439 19.000 0.004 0.000 1.087 58 A HN 0.865 nan 8.150 nan 0.000 0.504 59 R N 1.095 121.600 120.500 0.009 0.000 2.787 59 R HA 0.715 5.055 4.340 -0.000 0.000 0.271 59 R C 0.864 177.171 176.300 0.012 0.000 0.993 59 R CA 0.517 56.633 56.100 0.026 0.000 0.993 59 R CB 1.592 31.916 30.300 0.041 0.000 1.155 59 R HN 1.608 nan 8.270 nan 0.000 0.486 60 G N 0.250 109.057 108.800 0.012 0.000 2.562 60 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.250 60 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.250 60 G C 0.673 175.575 174.900 0.004 0.000 1.269 60 G CA 0.152 45.255 45.100 0.005 0.000 0.919 60 G HN 0.733 nan 8.290 nan 0.000 0.574 61 S N -0.077 115.623 115.700 0.001 0.000 2.493 61 S HA 0.151 4.621 4.470 -0.000 0.000 0.243 61 S C 2.494 177.096 174.600 0.002 0.000 0.991 61 S CA 1.824 60.025 58.200 0.001 0.000 0.957 61 S CB -0.398 62.802 63.200 -0.000 0.000 0.756 61 S HN 2.085 nan 8.310 nan 0.000 0.521 62 A N 1.900 124.722 122.820 0.002 0.000 1.969 62 A HA 0.361 4.681 4.320 -0.000 0.000 0.218 62 A C 2.418 180.006 177.584 0.006 0.000 1.169 62 A CA 1.280 53.319 52.037 0.002 0.000 0.635 62 A CB -1.262 17.737 19.000 -0.001 0.000 0.810 62 A HN 0.850 nan 8.150 nan 0.000 0.445 63 A N -0.593 122.232 122.820 0.008 0.000 2.216 63 A HA -0.039 4.281 4.320 -0.000 0.000 0.214 63 A C 1.777 179.367 177.584 0.011 0.000 1.160 63 A CA 0.927 52.971 52.037 0.013 0.000 0.725 63 A CB -0.298 18.712 19.000 0.017 0.000 0.784 63 A HN 0.518 nan 8.150 nan 0.000 0.472 64 R N -1.446 119.059 120.500 0.008 0.000 2.613 64 R HA 0.184 4.524 4.340 -0.000 0.000 0.361 64 R C 0.062 176.366 176.300 0.006 0.000 1.072 64 R CA -0.100 56.004 56.100 0.007 0.000 1.089 64 R CB 0.232 30.536 30.300 0.005 0.000 1.343 64 R HN 0.065 nan 8.270 nan 0.000 0.571 65 K N 0.768 121.172 120.400 0.006 0.000 2.576 65 K HA 0.162 4.482 4.320 -0.000 0.000 0.209 65 K C -0.078 176.526 176.600 0.007 0.000 1.049 65 K CA 0.143 56.433 56.287 0.005 0.000 1.140 65 K CB 0.361 32.863 32.500 0.004 0.000 0.871 65 K HN -0.000 nan 8.250 nan 0.000 0.479 66 E N 0.135 120.340 120.200 0.008 0.000 2.232 66 E HA 0.183 4.533 4.350 -0.000 0.000 0.265 66 E C 0.662 177.266 176.600 0.008 0.000 1.001 66 E CA -0.362 56.043 56.400 0.008 0.000 0.870 66 E CB 1.243 30.949 29.700 0.011 0.000 1.175 66 E HN 0.038 nan 8.360 nan 0.000 0.407 67 R N 1.408 121.912 120.500 0.008 0.000 2.234 67 R HA -0.237 4.103 4.340 -0.000 0.000 0.241 67 R C 1.207 177.511 176.300 0.006 0.000 1.115 67 R CA 2.471 58.575 56.100 0.007 0.000 0.913 67 R CB -0.703 29.601 30.300 0.007 0.000 0.911 67 R HN 0.532 nan 8.270 nan 0.000 0.430 68 G N -1.243 107.561 108.800 0.007 0.000 3.820 68 G HA2 0.057 4.017 3.960 -0.000 0.000 0.293 68 G HA3 0.057 4.017 3.960 -0.000 0.000 0.293 68 G C -0.385 174.519 174.900 0.007 0.000 1.152 68 G CA -0.371 44.733 45.100 0.006 0.000 0.921 68 G HN 0.352 nan 8.290 nan 0.000 0.544 69 N N -0.028 118.676 118.700 0.007 0.000 2.204 69 N HA 0.114 4.854 4.740 -0.000 0.000 0.219 69 N C 2.055 177.569 175.510 0.006 0.000 1.151 69 N CA 0.365 53.420 53.050 0.007 0.000 0.867 69 N CB 0.885 39.377 38.487 0.009 0.000 1.043 69 N HN 0.211 nan 8.380 nan 0.000 0.516 70 G N 0.092 108.895 108.800 0.005 0.000 2.443 70 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.219 70 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.219 70 G C 0.675 175.577 174.900 0.004 0.000 1.131 70 G CA 0.661 45.763 45.100 0.004 0.000 0.775 70 G HN 0.160 nan 8.290 nan 0.000 0.547 71 D N -0.420 119.982 120.400 0.004 0.000 2.462 71 D HA 0.189 4.829 4.640 -0.000 0.000 0.221 71 D C 0.763 177.065 176.300 0.003 0.000 1.173 71 D CA -0.158 53.844 54.000 0.003 0.000 0.831 71 D CB 0.485 41.287 40.800 0.003 0.000 1.001 71 D HN 0.249 nan 8.370 nan 0.000 0.499 72 R N 1.086 121.588 120.500 0.004 0.000 2.540 72 R HA 0.381 4.721 4.340 -0.000 0.000 0.287 72 R C -2.235 174.068 176.300 0.004 0.000 0.980 72 R CA -1.690 54.413 56.100 0.005 0.000 0.966 72 R CB 1.068 31.372 30.300 0.006 0.000 1.106 72 R HN -0.175 nan 8.270 nan 0.000 0.480 73 P HA 0.087 nan 4.420 nan 0.000 0.220 73 P C -0.779 176.523 177.300 0.003 0.000 1.778 73 P CA 0.102 63.204 63.100 0.003 0.000 0.912 73 P CB -0.036 31.665 31.700 0.002 0.000 1.861 74 L N 0.337 121.563 121.223 0.005 0.000 2.276 74 L HA 0.285 4.625 4.340 -0.000 0.000 0.286 74 L C 1.391 178.264 176.870 0.006 0.000 1.061 74 L CA -0.169 54.675 54.840 0.007 0.000 0.807 74 L CB 0.832 42.897 42.059 0.011 0.000 1.177 74 L HN -0.128 nan 8.230 nan 0.000 0.429 75 D N 1.663 122.066 120.400 0.005 0.000 2.277 75 D HA 0.220 4.860 4.640 -0.000 0.000 0.209 75 D C 0.164 176.473 176.300 0.014 0.000 0.970 75 D CA 0.588 54.589 54.000 0.002 0.000 0.874 75 D CB 0.603 41.398 40.800 -0.009 0.000 0.982 75 D HN 0.583 nan 8.370 nan 0.000 0.504 76 A N -0.001 122.832 122.820 0.022 0.000 2.488 76 A HA 0.681 5.000 4.320 -0.000 0.000 0.298 76 A C -1.383 176.225 177.584 0.040 0.000 1.044 76 A CA -0.583 51.480 52.037 0.043 0.000 0.693 76 A CB 1.437 20.471 19.000 0.056 0.000 1.272 76 A HN 0.076 nan 8.150 nan 0.000 0.402 77 M N 2.455 122.081 119.600 0.043 0.000 2.393 77 M HA 0.544 5.024 4.480 -0.000 0.000 0.299 77 M C -1.404 174.922 176.300 0.044 0.000 1.103 77 M CA -0.427 54.895 55.300 0.038 0.000 0.910 77 M CB 2.154 34.770 32.600 0.027 0.000 1.659 77 M HN 0.402 nan 8.290 nan 0.000 0.445 78 V N 6.065 126.007 119.914 0.046 0.000 2.387 78 V HA 0.156 4.276 4.120 -0.000 0.000 0.260 78 V C 0.777 176.893 176.094 0.037 0.000 1.054 78 V CA -0.014 62.315 62.300 0.047 0.000 0.967 78 V CB 0.331 32.185 31.823 0.052 0.000 1.036 78 V HN 0.843 nan 8.190 nan 0.000 0.481 79 V N 2.087 122.020 119.914 0.032 0.000 3.650 79 V HA 0.686 4.806 4.120 -0.000 0.000 0.271 79 V C 0.785 176.897 176.094 0.030 0.000 1.281 79 V CA 0.707 63.023 62.300 0.026 0.000 1.120 79 V CB -0.119 31.715 31.823 0.018 0.000 0.856 79 V HN 0.851 nan 8.190 nan 0.000 0.443 80 G N -0.422 108.401 108.800 0.038 0.000 2.579 80 G HA2 0.592 4.552 3.960 -0.000 0.000 0.292 80 G HA3 0.592 4.552 3.960 -0.000 0.000 0.292 80 G C -1.660 173.279 174.900 0.065 0.000 1.484 80 G CA -0.790 44.338 45.100 0.046 0.000 0.813 80 G HN 0.113 nan 8.290 nan 0.000 0.515 81 I N 1.069 121.684 120.570 0.075 0.000 2.359 81 I HA 0.388 4.558 4.170 -0.000 0.000 0.294 81 I C 0.066 176.257 176.117 0.123 0.000 0.987 81 I CA -0.768 60.595 61.300 0.104 0.000 1.225 81 I CB 1.651 39.706 38.000 0.093 0.000 1.366 81 I HN 0.229 nan 8.210 nan 0.000 0.466 82 I N 5.913 126.589 120.570 0.178 0.000 2.371 82 I HA 0.096 4.266 4.170 -0.000 0.000 0.290 82 I C 0.317 176.595 176.117 0.268 0.000 1.028 82 I CA -0.133 61.293 61.300 0.210 0.000 1.345 82 I CB 1.123 39.270 38.000 0.245 0.000 1.407 82 I HN 0.608 nan 8.210 nan 0.000 0.501 83 D N 2.758 123.258 120.400 0.166 0.000 2.202 83 D HA 0.017 4.657 4.640 -0.000 0.000 0.214 83 D C 0.601 176.903 176.300 0.002 0.000 0.967 83 D CA 1.174 55.215 54.000 0.067 0.000 0.871 83 D CB 0.265 41.074 40.800 0.015 0.000 1.020 83 D HN 0.636 nan 8.370 nan 0.000 0.474 84 T N -2.020 112.574 114.554 0.066 0.000 2.923 84 T HA 0.639 4.989 4.350 -0.000 0.000 0.311 84 T C -0.920 173.848 174.700 0.114 0.000 1.183 84 T CA -0.934 61.184 62.100 0.031 0.000 1.020 84 T CB 2.241 71.085 68.868 -0.040 0.000 1.165 84 T HN -0.194 nan 8.240 nan 0.000 0.482 85 V N 3.059 123.049 119.914 0.126 0.000 2.376 85 V HA 0.512 4.632 4.120 -0.000 0.000 0.287 85 V C -0.769 175.371 176.094 0.077 0.000 1.015 85 V CA -0.895 61.481 62.300 0.127 0.000 0.834 85 V CB 1.336 33.284 31.823 0.209 0.000 1.001 85 V HN 0.900 nan 8.190 nan 0.000 0.428 86 N N 3.591 122.322 118.700 0.053 0.000 2.417 86 N HA 0.605 5.345 4.740 -0.000 0.000 0.274 86 N C -0.179 175.352 175.510 0.035 0.000 0.987 86 N CA -0.149 52.920 53.050 0.032 0.000 0.912 86 N CB 2.648 41.145 38.487 0.015 0.000 1.177 86 N HN 0.589 nan 8.380 nan 0.000 0.490 87 V N -0.576 119.358 119.914 0.034 0.000 3.369 87 V HA 0.708 4.828 4.120 -0.000 0.000 0.301 87 V C 1.347 177.453 176.094 0.021 0.000 1.184 87 V CA -0.563 61.756 62.300 0.031 0.000 1.013 87 V CB 0.540 32.387 31.823 0.040 0.000 1.230 87 V HN 0.493 nan 8.190 nan 0.000 0.464 88 A N 0.150 122.981 122.820 0.019 0.000 1.929 88 A HA -0.040 4.280 4.320 -0.000 0.000 0.216 88 A C 2.170 179.762 177.584 0.012 0.000 1.176 88 A CA 2.035 54.081 52.037 0.014 0.000 0.628 88 A CB -1.168 17.840 19.000 0.013 0.000 0.816 88 A HN 1.312 nan 8.150 nan 0.000 0.444 89 S N -1.548 114.161 115.700 0.016 0.000 2.453 89 S HA 0.400 4.870 4.470 -0.000 0.000 0.231 89 S C 1.175 175.782 174.600 0.011 0.000 1.005 89 S CA 0.880 59.089 58.200 0.014 0.000 0.949 89 S CB -0.365 62.846 63.200 0.018 0.000 0.774 89 S HN 1.744 nan 8.310 nan 0.000 0.510 90 G N 0.478 109.285 108.800 0.012 0.000 2.247 90 G HA2 0.135 4.095 3.960 -0.000 0.000 0.229 90 G HA3 0.135 4.095 3.960 -0.000 0.000 0.229 90 G C -0.946 173.958 174.900 0.007 0.000 1.345 90 G CA -0.386 44.717 45.100 0.005 0.000 1.100 90 G HN 0.263 nan 8.290 nan 0.000 0.473 91 S N 0.831 116.527 115.700 -0.006 0.000 2.481 91 S HA 0.377 4.847 4.470 -0.000 0.000 0.276 91 S C 1.358 175.960 174.600 0.004 0.000 1.247 91 S CA -0.100 58.091 58.200 -0.014 0.000 1.053 91 S CB 0.685 63.854 63.200 -0.051 0.000 0.925 91 S HN 0.868 nan 8.310 nan 0.000 0.491 92 L N 5.858 127.104 121.223 0.038 0.000 2.307 92 L HA 0.348 4.688 4.340 -0.000 0.000 0.211 92 L C -0.397 176.523 176.870 0.085 0.000 1.099 92 L CA 1.193 56.084 54.840 0.085 0.000 0.816 92 L CB -0.095 42.044 42.059 0.134 0.000 0.952 92 L HN 0.810 nan 8.230 nan 0.000 0.455 93 Y N 0.866 121.054 120.300 -0.185 0.000 2.482 93 Y HA 0.374 4.924 4.550 -0.000 0.000 0.334 93 Y C -1.287 174.416 175.900 -0.328 0.000 1.091 93 Y CA -1.029 56.819 58.100 -0.421 0.000 1.027 93 Y CB 0.907 38.758 38.460 -1.016 0.000 1.306 93 Y HN 0.074 nan 8.280 nan 0.000 0.446 94 N N 5.669 123.774 118.700 -0.992 0.000 2.430 94 N HA 0.181 4.921 4.740 -0.000 0.000 0.290 94 N C -0.059 174.777 175.510 -1.123 0.000 1.063 94 N CA -0.467 52.095 53.050 -0.813 0.000 0.883 94 N CB 1.729 39.980 38.487 -0.394 0.000 1.465 94 N HN 0.937 nan 8.380 nan 0.000 0.493 95 K N 2.428 122.235 120.400 -0.989 0.000 2.362 95 K HA 0.006 4.326 4.320 -0.000 0.000 0.200 95 K C 0.367 176.772 176.600 -0.325 0.000 1.046 95 K CA 0.577 56.484 56.287 -0.632 0.000 0.952 95 K CB 0.322 32.695 32.500 -0.212 0.000 0.753 95 K HN 0.445 nan 8.250 nan 0.000 0.466 96 R N 0.000 120.333 120.500 -0.279 0.000 2.786 96 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 96 R CA 0.000 55.998 56.100 -0.170 0.000 0.921 96 R CB 0.000 30.222 30.300 -0.129 0.000 0.687 96 R HN 0.000 nan 8.270 nan 0.000 0.535