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 2vhn_1_U DATA FIRST_RESID 1 DATA SEQUENCE AAKIRRDDEV IVLTGKDKGK RGKVKNVLSS GKVIVEGINL VKKHQKPVPA DATA SEQUENCE LNQPGGIVEK EAAIQVSNVA IFNAATGKAD RVGFRFEDGK KVRFFKSNSE DATA SEQUENCE TIK 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 0.000 177.575 177.584 -0.016 0.000 1.274 1 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 1 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 2 A N 1.567 124.379 122.820 -0.014 0.000 2.918 2 A HA 0.413 4.733 4.320 -0.000 0.000 0.167 2 A C 0.968 178.534 177.584 -0.030 0.000 1.069 2 A CA 1.478 53.504 52.037 -0.018 0.000 0.981 2 A CB -0.502 18.490 19.000 -0.014 0.000 0.875 2 A HN 1.369 nan 8.150 nan 0.000 0.559 3 K N -1.584 118.792 120.400 -0.039 0.000 5.379 3 K HA -0.039 4.281 4.320 -0.000 0.000 0.486 3 K C -1.135 175.435 176.600 -0.050 0.000 1.185 3 K CA 0.570 56.821 56.287 -0.061 0.000 1.355 3 K CB -1.753 30.705 32.500 -0.071 0.000 1.722 3 K HN 0.895 nan 8.250 nan 0.000 0.399 4 I N -0.888 119.655 120.570 -0.045 0.000 6.340 4 I HA -0.071 4.099 4.170 -0.000 0.000 0.311 4 I C -0.066 176.039 176.117 -0.020 0.000 1.828 4 I CA 0.265 61.545 61.300 -0.033 0.000 2.029 4 I CB -0.402 37.579 38.000 -0.031 0.000 3.473 4 I HN 0.809 nan 8.210 nan 0.000 0.183 5 R N 4.312 124.803 120.500 -0.014 0.000 3.142 5 R HA 0.607 4.947 4.340 -0.000 0.000 0.260 5 R C -0.680 175.617 176.300 -0.004 0.000 1.129 5 R CA -0.940 55.155 56.100 -0.008 0.000 0.976 5 R CB 1.506 31.802 30.300 -0.007 0.000 1.396 5 R HN 0.652 nan 8.270 nan 0.000 0.434 6 R N 1.340 121.839 120.500 -0.002 0.000 2.486 6 R HA 0.011 4.351 4.340 -0.000 0.000 0.303 6 R C -0.810 175.493 176.300 0.005 0.000 0.958 6 R CA 1.023 57.124 56.100 0.001 0.000 1.077 6 R CB -0.182 30.119 30.300 0.001 0.000 0.921 6 R HN 0.757 nan 8.270 nan 0.000 0.406 7 D N 1.011 121.415 120.400 0.007 0.000 3.017 7 D HA -0.125 4.515 4.640 -0.000 0.000 0.220 7 D C -1.252 175.058 176.300 0.017 0.000 1.141 7 D CA 1.375 55.382 54.000 0.012 0.000 0.848 7 D CB -0.649 40.158 40.800 0.012 0.000 1.102 7 D HN 0.773 nan 8.370 nan 0.000 0.427 8 D N 1.520 121.928 120.400 0.012 0.000 2.483 8 D HA 0.120 4.760 4.640 -0.000 0.000 0.220 8 D C 0.168 176.480 176.300 0.021 0.000 1.173 8 D CA -0.039 53.970 54.000 0.015 0.000 0.964 8 D CB 0.253 41.050 40.800 -0.004 0.000 1.046 8 D HN 0.347 nan 8.370 nan 0.000 0.517 9 E N 0.468 120.691 120.200 0.037 0.000 2.565 9 E HA 0.171 4.521 4.350 -0.000 0.000 0.268 9 E C 0.275 176.901 176.600 0.043 0.000 1.000 9 E CA 0.129 56.555 56.400 0.043 0.000 0.964 9 E CB 0.643 30.379 29.700 0.059 0.000 0.955 9 E HN 0.234 nan 8.360 nan 0.000 0.459 10 V N -1.270 118.666 119.914 0.038 0.000 3.258 10 V HA 0.562 4.682 4.120 -0.000 0.000 0.299 10 V C -1.122 174.993 176.094 0.035 0.000 1.376 10 V CA -1.210 61.110 62.300 0.032 0.000 1.063 10 V CB 1.858 33.688 31.823 0.013 0.000 1.103 10 V HN 0.452 nan 8.190 nan 0.000 0.451 11 I N 0.854 121.445 120.570 0.033 0.000 2.892 11 I HA 0.636 4.806 4.170 -0.000 0.000 0.306 11 I C -0.392 175.739 176.117 0.023 0.000 1.078 11 I CA -1.045 60.275 61.300 0.033 0.000 1.032 11 I CB 2.369 40.397 38.000 0.045 0.000 1.229 11 I HN 0.632 nan 8.210 nan 0.000 0.435 12 V N 5.743 125.670 119.914 0.020 0.000 2.304 12 V HA 0.258 4.378 4.120 -0.000 0.000 0.269 12 V C 1.156 177.259 176.094 0.015 0.000 1.036 12 V CA -0.328 61.981 62.300 0.015 0.000 0.840 12 V CB 0.946 32.776 31.823 0.013 0.000 1.036 12 V HN 0.665 nan 8.190 nan 0.000 0.466 13 L N 4.041 125.271 121.223 0.013 0.000 2.027 13 L HA 0.019 4.359 4.340 -0.000 0.000 0.206 13 L C 1.292 178.169 176.870 0.012 0.000 1.074 13 L CA 1.729 56.578 54.840 0.014 0.000 0.745 13 L CB 0.340 42.406 42.059 0.011 0.000 0.898 13 L HN 0.898 nan 8.230 nan 0.000 0.433 14 T N -2.477 112.082 114.554 0.009 0.000 2.876 14 T HA 0.650 5.000 4.350 -0.000 0.000 0.289 14 T C -0.105 174.600 174.700 0.008 0.000 1.014 14 T CA -0.237 61.867 62.100 0.008 0.000 0.986 14 T CB 1.738 70.609 68.868 0.006 0.000 1.021 14 T HN 0.464 nan 8.240 nan 0.000 0.458 15 G N 1.690 110.495 108.800 0.008 0.000 3.421 15 G HA2 0.140 4.100 3.960 -0.000 0.000 0.656 15 G HA3 0.140 4.100 3.960 -0.000 0.000 0.656 15 G C 0.095 175.000 174.900 0.008 0.000 1.007 15 G CA 0.322 45.426 45.100 0.007 0.000 0.811 15 G HN 1.581 nan 8.290 nan 0.000 0.433 16 K N -0.163 120.242 120.400 0.008 0.000 3.572 16 K HA -0.232 4.088 4.320 -0.000 0.000 0.306 16 K C 0.668 177.273 176.600 0.009 0.000 1.286 16 K CA 2.980 59.272 56.287 0.008 0.000 1.010 16 K CB -1.296 31.209 32.500 0.008 0.000 1.268 16 K HN 0.858 nan 8.250 nan 0.000 0.438 17 D N -1.139 119.267 120.400 0.009 0.000 2.619 17 D HA 0.142 4.782 4.640 -0.000 0.000 0.300 17 D C -1.054 175.253 176.300 0.012 0.000 1.502 17 D CA -0.327 53.679 54.000 0.010 0.000 0.865 17 D CB 0.425 41.231 40.800 0.010 0.000 1.343 17 D HN 0.306 nan 8.370 nan 0.000 0.447 18 K N -0.294 120.114 120.400 0.012 0.000 2.542 18 K HA 0.348 4.668 4.320 -0.000 0.000 0.276 18 K C 1.491 178.101 176.600 0.016 0.000 0.963 18 K CA 1.124 57.420 56.287 0.015 0.000 0.975 18 K CB 0.181 32.690 32.500 0.014 0.000 0.901 18 K HN 0.116 nan 8.250 nan 0.000 0.506 19 G N 0.851 109.663 108.800 0.020 0.000 2.396 19 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.242 19 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.242 19 G C -0.299 174.614 174.900 0.022 0.000 1.069 19 G CA 0.251 45.364 45.100 0.022 0.000 0.633 19 G HN 0.527 nan 8.290 nan 0.000 0.517 20 K N 1.670 122.082 120.400 0.019 0.000 2.416 20 K HA 0.289 4.609 4.320 -0.000 0.000 0.283 20 K C 0.904 177.517 176.600 0.021 0.000 1.037 20 K CA -0.509 55.789 56.287 0.018 0.000 0.995 20 K CB 0.525 33.034 32.500 0.015 0.000 0.938 20 K HN 0.132 nan 8.250 nan 0.000 0.475 21 R N 0.830 121.344 120.500 0.022 0.000 2.734 21 R HA 0.053 4.393 4.340 -0.000 0.000 0.266 21 R C 0.430 176.743 176.300 0.022 0.000 1.044 21 R CA 0.288 56.404 56.100 0.026 0.000 1.128 21 R CB 0.745 31.061 30.300 0.026 0.000 1.010 21 R HN 0.919 nan 8.270 nan 0.000 0.461 22 G N 2.213 111.028 108.800 0.024 0.000 3.598 22 G HA2 0.220 4.180 3.960 -0.000 0.000 0.320 22 G HA3 0.220 4.180 3.960 -0.000 0.000 0.320 22 G C 0.261 175.173 174.900 0.019 0.000 1.560 22 G CA -0.541 44.570 45.100 0.019 0.000 0.904 22 G HN 0.444 nan 8.290 nan 0.000 0.489 23 K N 0.872 121.283 120.400 0.018 0.000 1.975 23 K HA 0.071 4.391 4.320 -0.000 0.000 0.217 23 K C 2.167 178.775 176.600 0.013 0.000 1.037 23 K CA 1.069 57.366 56.287 0.018 0.000 0.971 23 K CB -0.814 31.696 32.500 0.016 0.000 0.749 23 K HN 0.252 nan 8.250 nan 0.000 0.444 24 V N 0.690 120.610 119.914 0.010 0.000 2.349 24 V HA -0.376 3.744 4.120 -0.000 0.000 0.195 24 V C 0.836 176.932 176.094 0.004 0.000 0.856 24 V CA 2.046 64.349 62.300 0.006 0.000 1.008 24 V CB -0.960 30.865 31.823 0.004 0.000 0.710 24 V HN 0.714 nan 8.190 nan 0.000 0.547 25 K N -2.722 117.679 120.400 0.002 0.000 8.448 25 K HA 0.033 4.353 4.320 -0.000 0.000 0.630 25 K C -0.544 176.055 176.600 -0.002 0.000 1.515 25 K CA 0.202 56.488 56.287 -0.000 0.000 0.916 25 K CB -1.037 31.462 32.500 -0.001 0.000 1.026 25 K HN 0.916 nan 8.250 nan 0.000 0.550 26 N N -1.558 117.140 118.700 -0.004 0.000 4.278 26 N HA 0.066 4.806 4.740 -0.000 0.000 0.275 26 N C -1.942 173.565 175.510 -0.006 0.000 0.954 26 N CA 0.677 53.724 53.050 -0.005 0.000 0.676 26 N CB -0.689 37.796 38.487 -0.005 0.000 1.455 26 N HN 0.724 nan 8.380 nan 0.000 0.635 27 V N -1.430 118.480 119.914 -0.007 0.000 2.808 27 V HA 0.948 5.068 4.120 -0.000 0.000 0.308 27 V C -0.695 175.394 176.094 -0.009 0.000 1.099 27 V CA -0.621 61.674 62.300 -0.008 0.000 0.920 27 V CB 2.010 33.828 31.823 -0.009 0.000 1.014 27 V HN 0.160 nan 8.190 nan 0.000 0.425 28 L N 3.145 124.363 121.223 -0.008 0.000 2.307 28 L HA 0.761 5.101 4.340 -0.000 0.000 0.252 28 L C 0.462 177.327 176.870 -0.008 0.000 1.191 28 L CA -0.599 54.236 54.840 -0.008 0.000 1.206 28 L CB 1.022 43.077 42.059 -0.007 0.000 1.687 28 L HN 0.747 nan 8.230 nan 0.000 0.520 29 S N -0.599 115.096 115.700 -0.008 0.000 2.442 29 S HA 0.436 4.906 4.470 -0.000 0.000 0.297 29 S C 0.118 174.714 174.600 -0.006 0.000 1.131 29 S CA 0.073 58.269 58.200 -0.007 0.000 1.092 29 S CB 0.183 63.378 63.200 -0.007 0.000 0.998 29 S HN 0.865 nan 8.310 nan 0.000 0.478 30 S N 3.117 118.813 115.700 -0.006 0.000 3.436 30 S HA -0.027 4.443 4.470 -0.000 0.000 0.393 30 S C 0.012 174.609 174.600 -0.006 0.000 0.914 30 S CA 0.728 58.925 58.200 -0.006 0.000 1.317 30 S CB -1.619 61.578 63.200 -0.005 0.000 0.920 30 S HN 1.577 nan 8.310 nan 0.000 0.564 31 G N 1.977 110.773 108.800 -0.006 0.000 2.576 31 G HA2 0.500 4.460 3.960 -0.000 0.000 0.290 31 G HA3 0.500 4.460 3.960 -0.000 0.000 0.290 31 G C -0.896 174.000 174.900 -0.006 0.000 1.442 31 G CA -0.756 44.341 45.100 -0.006 0.000 0.792 31 G HN 0.535 nan 8.290 nan 0.000 0.491 32 K N -1.162 119.234 120.400 -0.006 0.000 2.181 32 K HA 0.540 4.860 4.320 -0.000 0.000 0.239 32 K C -0.689 175.907 176.600 -0.006 0.000 1.073 32 K CA -0.395 55.888 56.287 -0.006 0.000 0.839 32 K CB 0.836 33.333 32.500 -0.006 0.000 1.116 32 K HN 0.236 nan 8.250 nan 0.000 0.518 33 V N 1.825 121.736 119.914 -0.006 0.000 2.711 33 V HA 0.408 4.528 4.120 -0.000 0.000 0.304 33 V C -0.990 175.102 176.094 -0.004 0.000 1.097 33 V CA -0.632 61.664 62.300 -0.006 0.000 0.906 33 V CB 1.385 33.204 31.823 -0.006 0.000 1.015 33 V HN 0.640 nan 8.190 nan 0.000 0.427 34 I N 3.628 124.196 120.570 -0.003 0.000 3.095 34 I HA 0.938 5.108 4.170 -0.000 0.000 0.310 34 I C -0.978 175.139 176.117 0.000 0.000 1.196 34 I CA -1.451 59.848 61.300 -0.002 0.000 0.985 34 I CB 2.304 40.302 38.000 -0.003 0.000 1.250 34 I HN 0.440 nan 8.210 nan 0.000 0.446 35 V N 1.693 121.608 119.914 0.002 0.000 2.623 35 V HA -0.023 4.097 4.120 -0.000 0.000 0.249 35 V C -0.145 175.953 176.094 0.005 0.000 1.825 35 V CA -0.489 61.813 62.300 0.004 0.000 0.804 35 V CB 1.707 33.534 31.823 0.006 0.000 1.341 35 V HN 1.057 nan 8.190 nan 0.000 0.477 36 E N 3.878 124.082 120.200 0.006 0.000 3.435 36 E HA 0.094 4.444 4.350 -0.000 0.000 0.255 36 E C 1.206 177.811 176.600 0.008 0.000 1.445 36 E CA 1.031 57.435 56.400 0.006 0.000 1.460 36 E CB -0.282 29.422 29.700 0.006 0.000 1.283 36 E HN 0.935 nan 8.360 nan 0.000 0.423 37 G N 1.895 110.700 108.800 0.008 0.000 2.733 37 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.213 37 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.213 37 G C 0.908 175.814 174.900 0.009 0.000 1.351 37 G CA 0.568 45.674 45.100 0.009 0.000 0.853 37 G HN 0.532 nan 8.290 nan 0.000 0.590 38 I N -0.364 120.211 120.570 0.009 0.000 3.233 38 I HA 0.322 4.492 4.170 -0.000 0.000 0.231 38 I C 0.825 176.949 176.117 0.010 0.000 1.255 38 I CA 0.150 61.456 61.300 0.010 0.000 0.809 38 I CB 0.763 38.769 38.000 0.009 0.000 1.688 38 I HN 0.528 nan 8.210 nan 0.000 0.910 39 N N 0.158 118.865 118.700 0.012 0.000 2.498 39 N HA 0.294 5.034 4.740 -0.000 0.000 0.332 39 N C -0.402 175.120 175.510 0.020 0.000 1.285 39 N CA 0.409 53.467 53.050 0.014 0.000 1.753 39 N CB 0.711 39.207 38.487 0.015 0.000 0.818 39 N HN 0.928 nan 8.380 nan 0.000 1.561 40 L N -3.193 118.046 121.223 0.025 0.000 2.759 40 L HA 0.641 4.981 4.340 -0.000 0.000 0.314 40 L C -1.649 175.245 176.870 0.041 0.000 0.741 40 L CA -0.798 54.062 54.840 0.034 0.000 1.144 40 L CB 0.554 42.641 42.059 0.047 0.000 1.763 40 L HN 0.753 nan 8.230 nan 0.000 0.345 41 V N 0.561 120.508 119.914 0.055 0.000 2.751 41 V HA 0.581 4.701 4.120 -0.000 0.000 0.241 41 V C -1.828 174.285 176.094 0.032 0.000 1.851 41 V CA 0.451 62.785 62.300 0.057 0.000 0.806 41 V CB 1.608 33.451 31.823 0.032 0.000 1.294 41 V HN 1.213 nan 8.190 nan 0.000 0.509 42 K N 5.503 125.915 120.400 0.019 0.000 2.956 42 K HA 0.392 4.712 4.320 -0.000 0.000 0.239 42 K C -0.369 176.041 176.600 -0.317 0.000 1.253 42 K CA -0.471 55.739 56.287 -0.128 0.000 0.963 42 K CB 0.601 33.008 32.500 -0.154 0.000 1.297 42 K HN 0.650 nan 8.250 nan 0.000 0.566 43 K N 2.260 122.586 120.400 -0.123 0.000 2.539 43 K HA -0.145 4.175 4.320 -0.000 0.000 0.271 43 K C -0.518 175.974 176.600 -0.180 0.000 1.004 43 K CA 0.929 57.185 56.287 -0.051 0.000 1.117 43 K CB -0.112 32.380 32.500 -0.012 0.000 0.815 43 K HN 0.530 nan 8.250 nan 0.000 0.481 44 H N 0.968 120.038 119.070 0.001 0.000 2.459 44 H HA 0.163 4.719 4.556 -0.000 0.000 0.332 44 H C 0.304 175.633 175.328 0.001 0.000 1.094 44 H CA -0.523 55.525 56.048 0.001 0.000 1.224 44 H CB 1.375 31.138 29.762 0.001 0.000 1.449 44 H HN 0.326 nan 8.280 nan 0.000 0.484 45 Q N 2.332 122.184 119.800 0.087 0.000 2.259 45 Q HA 0.333 4.673 4.340 -0.000 0.000 0.246 45 Q C -0.962 175.073 176.000 0.058 0.000 0.920 45 Q CA -0.481 55.354 55.803 0.053 0.000 0.895 45 Q CB 0.879 29.631 28.738 0.024 0.000 1.220 45 Q HN 0.624 nan 8.270 nan 0.000 0.439 46 K N 2.627 123.050 120.400 0.039 0.000 2.512 46 K HA 0.536 4.856 4.320 -0.000 0.000 0.263 46 K C -2.466 174.146 176.600 0.019 0.000 0.966 46 K CA -1.536 54.768 56.287 0.030 0.000 0.851 46 K CB 1.468 33.984 32.500 0.026 0.000 1.395 46 K HN 0.365 nan 8.250 nan 0.000 0.440 47 P HA 0.108 nan 4.420 nan 0.000 0.291 47 P C -0.554 176.751 177.300 0.009 0.000 1.287 47 P CA -0.482 62.625 63.100 0.011 0.000 0.767 47 P CB 0.363 32.068 31.700 0.009 0.000 1.290 48 V N -0.316 119.603 119.914 0.007 0.000 2.656 48 V HA 0.142 4.262 4.120 -0.000 0.000 0.312 48 V C -1.943 174.154 176.094 0.004 0.000 1.181 48 V CA -0.528 61.775 62.300 0.006 0.000 1.250 48 V CB 0.464 32.290 31.823 0.006 0.000 1.468 48 V HN 0.501 nan 8.190 nan 0.000 0.651 49 P HA 0.219 nan 4.420 nan 0.000 0.239 49 P C 0.500 177.801 177.300 0.003 0.000 1.184 49 P CA 1.005 64.107 63.100 0.003 0.000 0.760 49 P CB 0.340 32.042 31.700 0.003 0.000 0.884 50 A N -0.780 122.042 122.820 0.003 0.000 2.051 50 A HA 0.211 4.531 4.320 -0.000 0.000 0.234 50 A C 0.050 177.636 177.584 0.004 0.000 2.211 50 A CA -0.564 51.475 52.037 0.003 0.000 1.967 50 A CB -1.123 17.878 19.000 0.002 0.000 0.646 50 A HN 0.013 nan 8.150 nan 0.000 0.933 51 L N 0.370 121.595 121.223 0.004 0.000 4.061 51 L HA -0.279 4.061 4.340 -0.000 0.000 0.466 51 L C 1.016 177.890 176.870 0.006 0.000 1.140 51 L CA 1.818 56.661 54.840 0.006 0.000 0.764 51 L CB -2.221 39.841 42.059 0.005 0.000 1.688 51 L HN 0.713 nan 8.230 nan 0.000 0.855 52 N N -0.443 118.261 118.700 0.006 0.000 2.396 52 N HA -0.240 4.500 4.740 -0.000 0.000 0.191 52 N C 0.791 176.307 175.510 0.009 0.000 1.015 52 N CA 0.978 54.031 53.050 0.006 0.000 0.893 52 N CB 0.017 38.508 38.487 0.006 0.000 0.956 52 N HN 0.719 nan 8.380 nan 0.000 0.445 53 Q N 1.088 120.895 119.800 0.011 0.000 2.344 53 Q HA 0.115 4.455 4.340 -0.000 0.000 0.253 53 Q C -2.054 173.955 176.000 0.014 0.000 1.050 53 Q CA -1.460 54.352 55.803 0.016 0.000 0.912 53 Q CB 1.205 29.953 28.738 0.017 0.000 1.258 53 Q HN 0.072 nan 8.270 nan 0.000 0.443 54 P HA 0.220 nan 4.420 nan 0.000 0.252 54 P C -0.458 176.852 177.300 0.016 0.000 1.211 54 P CA 0.326 63.434 63.100 0.012 0.000 0.824 54 P CB 0.511 32.216 31.700 0.009 0.000 1.077 55 G N 0.263 109.077 108.800 0.024 0.000 2.686 55 G HA2 0.134 4.094 3.960 -0.000 0.000 0.211 55 G HA3 0.134 4.094 3.960 -0.000 0.000 0.211 55 G C 0.263 175.180 174.900 0.029 0.000 0.829 55 G CA -0.281 44.837 45.100 0.030 0.000 0.993 55 G HN 0.616 nan 8.290 nan 0.000 0.330 56 G N 1.444 110.268 108.800 0.040 0.000 4.485 56 G HA2 0.468 4.428 3.960 -0.000 0.000 0.238 56 G HA3 0.468 4.428 3.960 -0.000 0.000 0.238 56 G C -0.255 174.672 174.900 0.044 0.000 1.216 56 G CA -0.487 44.632 45.100 0.032 0.000 0.611 56 G HN 0.850 nan 8.290 nan 0.000 0.422 57 I N 2.901 123.515 120.570 0.073 0.000 2.301 57 I HA 0.445 4.615 4.170 -0.000 0.000 0.292 57 I C 0.763 176.918 176.117 0.063 0.000 1.046 57 I CA 0.076 61.439 61.300 0.105 0.000 1.282 57 I CB 0.946 39.056 38.000 0.183 0.000 1.409 57 I HN 0.152 nan 8.210 nan 0.000 0.484 58 V N 5.203 125.144 119.914 0.045 0.000 5.036 58 V HA 0.486 4.606 4.120 -0.000 0.000 0.136 58 V C 0.143 176.256 176.094 0.031 0.000 1.061 58 V CA -0.451 61.869 62.300 0.033 0.000 1.300 58 V CB 0.119 31.954 31.823 0.020 0.000 1.903 58 V HN 0.598 nan 8.190 nan 0.000 0.543 59 E N 0.334 120.543 120.200 0.015 0.000 2.292 59 E HA 0.447 4.797 4.350 -0.000 0.000 0.272 59 E C -0.756 175.838 176.600 -0.011 0.000 0.881 59 E CA -0.350 56.054 56.400 0.006 0.000 0.754 59 E CB 2.687 32.391 29.700 0.007 0.000 1.201 59 E HN 0.542 nan 8.360 nan 0.000 0.425 60 K N 2.089 122.474 120.400 -0.025 0.000 2.312 60 K HA 0.265 4.585 4.320 -0.000 0.000 0.206 60 K C 0.040 176.625 176.600 -0.025 0.000 1.121 60 K CA 0.179 56.446 56.287 -0.034 0.000 0.923 60 K CB 0.536 32.998 32.500 -0.063 0.000 1.162 60 K HN 0.237 nan 8.250 nan 0.000 0.478 61 E N 1.309 121.495 120.200 -0.023 0.000 2.346 61 E HA 0.454 4.804 4.350 -0.000 0.000 0.239 61 E C -1.365 175.232 176.600 -0.005 0.000 0.943 61 E CA -0.630 55.761 56.400 -0.014 0.000 0.751 61 E CB 1.645 31.335 29.700 -0.017 0.000 1.241 61 E HN 0.350 nan 8.360 nan 0.000 0.423 62 A N 2.375 125.194 122.820 -0.002 0.000 2.362 62 A HA 0.584 4.904 4.320 -0.000 0.000 0.276 62 A C 0.776 178.360 177.584 0.001 0.000 1.153 62 A CA -0.001 52.037 52.037 0.002 0.000 0.813 62 A CB 0.677 19.679 19.000 0.004 0.000 1.081 62 A HN 0.706 nan 8.150 nan 0.000 0.507 63 A N 3.549 126.371 122.820 0.003 0.000 3.187 63 A HA 0.533 4.853 4.320 -0.000 0.000 0.172 63 A C 0.696 178.280 177.584 0.001 0.000 1.530 63 A CA 0.546 52.584 52.037 0.002 0.000 0.741 63 A CB -0.574 18.428 19.000 0.003 0.000 1.079 63 A HN 1.396 nan 8.150 nan 0.000 0.486 64 I N -0.720 119.850 120.570 0.001 0.000 8.714 64 I HA -0.129 4.041 4.170 -0.000 0.000 0.126 64 I C -0.589 175.527 176.117 -0.002 0.000 1.854 64 I CA 0.397 61.697 61.300 0.000 0.000 2.050 64 I CB -1.641 36.359 38.000 0.001 0.000 3.870 64 I HN 0.632 nan 8.210 nan 0.000 0.173 65 Q N 4.349 124.148 119.800 -0.003 0.000 2.306 65 Q HA 0.554 4.894 4.340 -0.000 0.000 0.269 65 Q C 1.138 177.134 176.000 -0.007 0.000 1.053 65 Q CA -0.420 55.380 55.803 -0.005 0.000 0.879 65 Q CB 2.017 30.752 28.738 -0.005 0.000 1.344 65 Q HN 0.554 nan 8.270 nan 0.000 0.464 66 V N 2.138 122.046 119.914 -0.010 0.000 2.412 66 V HA -0.422 3.698 4.120 -0.000 0.000 0.218 66 V C 0.396 176.484 176.094 -0.010 0.000 0.931 66 V CA 2.738 65.031 62.300 -0.013 0.000 1.088 66 V CB -0.968 30.845 31.823 -0.016 0.000 0.838 66 V HN 1.024 nan 8.190 nan 0.000 0.528 67 S N 1.530 117.224 115.700 -0.009 0.000 3.604 67 S HA -0.184 4.286 4.470 -0.000 0.000 0.181 67 S C -0.050 174.548 174.600 -0.004 0.000 0.504 67 S CA 1.378 59.575 58.200 -0.005 0.000 1.393 67 S CB -1.204 61.995 63.200 -0.002 0.000 1.223 67 S HN 0.855 nan 8.310 nan 0.000 0.320 68 N N -0.845 117.852 118.700 -0.006 0.000 3.687 68 N HA 0.719 5.459 4.740 -0.000 0.000 0.348 68 N C -1.463 174.044 175.510 -0.004 0.000 1.430 68 N CA 0.366 53.414 53.050 -0.003 0.000 0.697 68 N CB 1.228 39.712 38.487 -0.005 0.000 3.045 68 N HN 0.413 nan 8.380 nan 0.000 0.516 69 V N -2.061 117.850 119.914 -0.005 0.000 3.088 69 V HA 0.763 4.883 4.120 -0.000 0.000 0.272 69 V C -1.366 174.722 176.094 -0.010 0.000 1.611 69 V CA -1.294 61.000 62.300 -0.009 0.000 0.990 69 V CB 0.901 32.733 31.823 0.015 0.000 1.234 69 V HN 0.773 nan 8.190 nan 0.000 0.453 70 A N 4.471 127.263 122.820 -0.047 0.000 2.309 70 A HA 0.701 5.021 4.320 -0.000 0.000 0.290 70 A C 0.314 177.921 177.584 0.039 0.000 1.206 70 A CA -0.454 51.549 52.037 -0.056 0.000 0.850 70 A CB 0.362 19.248 19.000 -0.191 0.000 1.118 70 A HN 1.619 nan 8.150 nan 0.000 0.523 71 I N 2.096 122.726 120.570 0.100 0.000 3.227 71 I HA -0.122 4.048 4.170 -0.000 0.000 0.332 71 I C -1.008 175.349 176.117 0.400 0.000 1.174 71 I CA 1.480 62.897 61.300 0.195 0.000 1.478 71 I CB -0.122 37.974 38.000 0.160 0.000 1.281 71 I HN 0.600 nan 8.210 nan 0.000 0.542 72 F N 6.060 126.093 119.950 0.137 0.000 2.678 72 F HA 0.366 4.893 4.527 -0.000 0.000 0.308 72 F C -0.201 175.627 175.800 0.046 0.000 1.118 72 F CA -1.392 56.691 58.000 0.137 0.000 0.959 72 F CB 1.184 40.305 39.000 0.202 0.000 1.305 72 F HN 0.460 nan 8.300 nan 0.000 0.443 73 N N 3.004 121.391 118.700 -0.522 0.000 2.758 73 N HA 0.511 5.251 4.740 -0.000 0.000 0.293 73 N C -0.170 174.845 175.510 -0.825 0.000 1.273 73 N CA 0.335 53.052 53.050 -0.555 0.000 1.022 73 N CB 0.692 38.934 38.487 -0.407 0.000 1.334 73 N HN 0.611 nan 8.380 nan 0.000 0.519 74 A N -0.253 122.143 122.820 -0.707 0.000 4.208 74 A HA 0.834 5.154 4.320 -0.000 0.000 0.243 74 A C 0.855 178.370 177.584 -0.114 0.000 0.946 74 A CA 0.184 51.978 52.037 -0.406 0.000 0.652 74 A CB -0.436 18.323 19.000 -0.403 0.000 1.617 74 A HN 0.156 nan 8.150 nan 0.000 0.824 75 A N -0.427 122.391 122.820 -0.004 0.000 1.904 75 A HA 0.394 4.714 4.320 -0.000 0.000 0.207 75 A C 1.073 178.708 177.584 0.085 0.000 1.231 75 A CA 2.820 54.883 52.037 0.043 0.000 0.655 75 A CB -1.103 17.936 19.000 0.064 0.000 0.875 75 A HN 2.338 nan 8.150 nan 0.000 0.478 76 T N -5.722 108.918 114.554 0.143 0.000 3.291 76 T HA 0.587 4.937 4.350 -0.000 0.000 0.344 76 T C 0.318 175.123 174.700 0.175 0.000 1.293 76 T CA 0.244 62.438 62.100 0.157 0.000 1.108 76 T CB 0.985 69.910 68.868 0.095 0.000 1.231 76 T HN 2.346 nan 8.240 nan 0.000 0.474 77 G N 1.840 110.753 108.800 0.187 0.000 3.692 77 G HA2 0.047 4.007 3.960 -0.000 0.000 0.265 77 G HA3 0.047 4.007 3.960 -0.000 0.000 0.265 77 G C -0.582 174.364 174.900 0.077 0.000 1.733 77 G CA 0.157 45.322 45.100 0.110 0.000 1.144 77 G HN 1.514 nan 8.290 nan 0.000 0.602 78 K N -0.383 120.063 120.400 0.075 0.000 6.806 78 K HA 0.143 4.463 4.320 -0.000 0.000 0.764 78 K C 0.021 176.576 176.600 -0.074 0.000 2.469 78 K CA 1.043 57.348 56.287 0.029 0.000 1.793 78 K CB -1.503 31.025 32.500 0.047 0.000 2.301 78 K HN 2.156 nan 8.250 nan 0.000 0.246 79 A N 3.336 126.131 122.820 -0.043 0.000 2.376 79 A HA 0.300 4.620 4.320 -0.000 0.000 0.298 79 A C 0.507 178.033 177.584 -0.096 0.000 1.271 79 A CA 0.102 52.099 52.037 -0.067 0.000 0.926 79 A CB -0.148 18.834 19.000 -0.030 0.000 1.141 79 A HN 0.477 nan 8.150 nan 0.000 0.539 80 D N 1.640 121.944 120.400 -0.160 0.000 2.722 80 D HA 0.216 4.856 4.640 -0.000 0.000 0.239 80 D C 0.059 176.294 176.300 -0.108 0.000 1.249 80 D CA -0.347 53.530 54.000 -0.205 0.000 0.830 80 D CB 0.006 40.555 40.800 -0.418 0.000 1.025 80 D HN 0.200 nan 8.370 nan 0.000 0.486 81 R N 0.350 120.810 120.500 -0.066 0.000 2.248 81 R HA 0.523 4.863 4.340 -0.000 0.000 0.337 81 R C -0.733 175.548 176.300 -0.032 0.000 1.106 81 R CA -0.279 55.797 56.100 -0.040 0.000 0.959 81 R CB 0.535 30.813 30.300 -0.037 0.000 1.075 81 R HN 0.068 nan 8.270 nan 0.000 0.480 82 V N 0.094 120.009 119.914 0.001 0.000 3.206 82 V HA 0.845 4.965 4.120 -0.000 0.000 0.305 82 V C -0.040 176.094 176.094 0.067 0.000 1.257 82 V CA -1.272 61.017 62.300 -0.019 0.000 1.057 82 V CB 2.486 34.272 31.823 -0.062 0.000 1.075 82 V HN 0.643 nan 8.190 nan 0.000 0.443 83 G N 0.319 109.147 108.800 0.048 0.000 2.704 83 G HA2 0.655 4.615 3.960 -0.000 0.000 0.280 83 G HA3 0.655 4.615 3.960 -0.000 0.000 0.280 83 G C -1.591 173.426 174.900 0.196 0.000 1.499 83 G CA -0.243 44.933 45.100 0.127 0.000 1.146 83 G HN 0.424 nan 8.290 nan 0.000 0.558 84 F N 1.501 121.577 119.950 0.211 0.000 2.450 84 F HA 0.855 5.382 4.527 -0.000 0.000 0.361 84 F C 0.844 176.754 175.800 0.183 0.000 1.092 84 F CA -0.491 57.652 58.000 0.238 0.000 1.105 84 F CB 1.599 40.784 39.000 0.309 0.000 1.458 84 F HN 0.444 nan 8.300 nan 0.000 0.496 85 R N -1.061 119.733 120.500 0.490 0.000 2.781 85 R HA 0.414 4.754 4.340 -0.000 0.000 0.268 85 R C -1.052 175.580 176.300 0.553 0.000 1.047 85 R CA -0.741 55.596 56.100 0.396 0.000 0.925 85 R CB 0.659 31.212 30.300 0.420 0.000 1.246 85 R HN 0.474 nan 8.270 nan 0.000 0.456 86 F N -0.840 119.185 119.950 0.125 0.000 3.030 86 F HA -0.306 4.221 4.527 -0.000 0.000 0.302 86 F C -0.039 175.827 175.800 0.109 0.000 0.749 86 F CA 1.306 59.368 58.000 0.105 0.000 1.040 86 F CB -1.576 37.484 39.000 0.100 0.000 1.383 86 F HN 0.481 nan 8.300 nan 0.000 0.368 87 E N -0.868 119.485 120.200 0.255 0.000 2.339 87 E HA 0.401 4.751 4.350 -0.000 0.000 0.262 87 E C 0.594 177.252 176.600 0.096 0.000 0.934 87 E CA -0.612 55.882 56.400 0.157 0.000 0.802 87 E CB 1.134 30.917 29.700 0.140 0.000 1.275 87 E HN -0.061 nan 8.360 nan 0.000 0.427 88 D N 0.077 120.513 120.400 0.059 0.000 4.334 88 D HA -0.379 4.261 4.640 -0.000 0.000 0.351 88 D C 1.071 177.390 176.300 0.031 0.000 0.494 88 D CA 3.095 57.118 54.000 0.038 0.000 1.077 88 D CB -0.907 39.915 40.800 0.037 0.000 0.498 88 D HN 0.838 nan 8.370 nan 0.000 0.289 89 G N -0.328 108.493 108.800 0.035 0.000 3.736 89 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.196 89 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.196 89 G C 0.769 175.678 174.900 0.015 0.000 1.811 89 G CA 0.951 46.059 45.100 0.014 0.000 1.175 89 G HN 0.585 nan 8.290 nan 0.000 0.429 90 K N 1.196 121.603 120.400 0.012 0.000 2.589 90 K HA 0.234 4.554 4.320 -0.000 0.000 0.195 90 K C 0.540 177.153 176.600 0.020 0.000 1.040 90 K CA 1.088 57.382 56.287 0.010 0.000 0.950 90 K CB 0.005 32.509 32.500 0.006 0.000 0.781 90 K HN 0.346 nan 8.250 nan 0.000 0.486 91 K N -0.449 119.973 120.400 0.036 0.000 2.610 91 K HA 0.046 4.366 4.320 -0.000 0.000 0.278 91 K C -0.035 176.620 176.600 0.092 0.000 0.964 91 K CA -0.313 56.006 56.287 0.052 0.000 0.859 91 K CB 2.042 34.566 32.500 0.040 0.000 1.434 91 K HN -0.127 nan 8.250 nan 0.000 0.410 92 V N 1.902 121.889 119.914 0.120 0.000 2.249 92 V HA 0.029 4.149 4.120 -0.000 0.000 0.239 92 V C 0.510 176.707 176.094 0.172 0.000 1.038 92 V CA 1.741 64.165 62.300 0.206 0.000 1.005 92 V CB -0.478 31.487 31.823 0.237 0.000 0.646 92 V HN 0.977 nan 8.190 nan 0.000 0.455 93 R N -2.580 118.004 120.500 0.139 0.000 3.795 93 R HA -0.172 4.168 4.340 -0.000 0.000 0.417 93 R C 0.431 176.802 176.300 0.119 0.000 1.081 93 R CA 0.861 57.013 56.100 0.086 0.000 1.031 93 R CB -2.789 27.532 30.300 0.035 0.000 1.671 93 R HN 0.586 nan 8.270 nan 0.000 0.523 94 F N 0.373 120.371 119.950 0.080 0.000 2.114 94 F HA 0.439 4.966 4.527 -0.000 0.000 0.217 94 F C 0.827 176.734 175.800 0.179 0.000 0.979 94 F CA 1.301 59.381 58.000 0.135 0.000 1.096 94 F CB 0.255 39.357 39.000 0.169 0.000 1.972 94 F HN -0.061 nan 8.300 nan 0.000 0.655 95 F N -0.560 119.708 119.950 0.530 0.000 2.890 95 F HA 0.215 4.742 4.527 -0.000 0.000 0.326 95 F C -1.482 174.428 175.800 0.183 0.000 1.143 95 F CA -1.378 56.741 58.000 0.198 0.000 0.906 95 F CB 0.466 39.490 39.000 0.040 0.000 1.303 95 F HN 0.070 nan 8.300 nan 0.000 0.447 96 K N 2.545 123.136 120.400 0.319 0.000 2.211 96 K HA 0.737 5.057 4.320 -0.000 0.000 0.275 96 K C 0.133 176.929 176.600 0.328 0.000 1.024 96 K CA 0.905 57.331 56.287 0.232 0.000 0.887 96 K CB 1.533 34.073 32.500 0.067 0.000 1.084 96 K HN 1.000 nan 8.250 nan 0.000 0.463 97 S N 3.408 119.262 115.700 0.257 0.000 4.157 97 S HA -0.230 4.240 4.470 -0.000 0.000 0.624 97 S C -0.966 173.812 174.600 0.296 0.000 1.868 97 S CA 0.851 59.207 58.200 0.259 0.000 4.245 97 S CB -2.030 61.377 63.200 0.345 0.000 0.203 97 S HN 1.278 nan 8.310 nan 0.000 0.459 98 N N -0.432 118.459 118.700 0.318 0.000 3.427 98 N HA 0.623 5.363 4.740 -0.000 0.000 0.313 98 N C -0.213 175.358 175.510 0.103 0.000 1.491 98 N CA -0.081 53.239 53.050 0.450 0.000 0.870 98 N CB 0.845 39.677 38.487 0.575 0.000 1.763 98 N HN 1.420 nan 8.380 nan 0.000 0.502 99 S N -1.991 113.657 115.700 -0.087 0.000 4.145 99 S HA -0.047 4.423 4.470 -0.000 0.000 0.635 99 S C -1.485 172.817 174.600 -0.498 0.000 1.410 99 S CA 0.310 58.354 58.200 -0.260 0.000 1.891 99 S CB -1.233 61.813 63.200 -0.255 0.000 0.324 99 S HN 0.886 nan 8.310 nan 0.000 1.379 100 E N -0.517 119.512 120.200 -0.285 0.000 4.510 100 E HA 0.282 4.632 4.350 -0.000 0.000 0.137 100 E C 1.092 177.740 176.600 0.081 0.000 1.210 100 E CA 0.419 56.672 56.400 -0.245 0.000 0.746 100 E CB -1.061 28.443 29.700 -0.327 0.000 2.029 100 E HN 0.819 nan 8.360 nan 0.000 0.467 101 T N -0.168 114.396 114.554 0.016 0.000 6.010 101 T HA 0.128 4.478 4.350 -0.000 0.000 0.313 101 T C 1.595 176.380 174.700 0.142 0.000 0.823 101 T CA 0.918 63.061 62.100 0.070 0.000 1.393 101 T CB -0.127 68.749 68.868 0.013 0.000 1.064 101 T HN 0.383 nan 8.240 nan 0.000 0.265 102 I N -1.137 119.483 120.570 0.084 0.000 4.827 102 I HA 0.463 4.633 4.170 -0.000 0.000 0.362 102 I C 0.236 176.379 176.117 0.043 0.000 1.237 102 I CA 0.104 61.461 61.300 0.096 0.000 1.366 102 I CB 0.360 38.426 38.000 0.110 0.000 1.742 102 I HN 0.942 nan 8.210 nan 0.000 0.588 103 K N 0.000 120.412 120.400 0.020 0.000 2.780 103 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 103 K CA 0.000 nan 56.287 nan 0.000 0.838 103 K CB 0.000 nan 32.500 nan 0.000 1.064 103 K HN 0.000 nan 8.250 nan 0.000 0.543