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 2qbe_1_S DATA FIRST_RESID 1 DATA SEQUENCE METIAKHRHA RSSAQKVRLV ADLIRGKKVS QALDILTYTN KKAAVLVKKV DATA SEQUENCE LESAIANAEH NDGADIDDLK VTKIFVDEGP SMKRIMPRAK GRADRILKRT DATA SEQUENCE SHITVVVSDR 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 0.000 176.308 176.300 0.014 0.000 1.140 1 M CA 0.000 55.306 55.300 0.009 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 E N 0.641 120.851 120.200 0.016 0.000 2.075 2 E HA 0.022 4.372 4.350 -0.000 0.000 0.190 2 E C 0.211 176.823 176.600 0.020 0.000 0.969 2 E CA 1.155 57.568 56.400 0.022 0.000 0.815 2 E CB 0.199 29.915 29.700 0.026 0.000 0.776 2 E HN 0.885 nan 8.360 nan 0.000 0.457 3 T N 1.822 116.386 114.554 0.016 0.000 1.417 3 T HA -0.192 4.158 4.350 -0.000 0.000 0.662 3 T C 0.059 174.765 174.700 0.011 0.000 0.963 3 T CA 0.375 62.483 62.100 0.014 0.000 3.514 3 T CB -1.686 67.190 68.868 0.014 0.000 1.992 3 T HN 0.280 nan 8.240 nan 0.000 0.362 4 I N 1.916 122.490 120.570 0.007 0.000 2.910 4 I HA 0.961 5.131 4.170 -0.000 0.000 0.310 4 I C -0.290 175.816 176.117 -0.018 0.000 1.043 4 I CA -1.248 60.050 61.300 -0.004 0.000 1.053 4 I CB 2.339 40.340 38.000 0.002 0.000 1.242 4 I HN 0.752 nan 8.210 nan 0.000 0.452 5 A N 4.131 126.929 122.820 -0.037 0.000 2.455 5 A HA 0.747 5.067 4.320 -0.000 0.000 0.300 5 A C -1.113 176.430 177.584 -0.067 0.000 1.040 5 A CA -0.739 51.271 52.037 -0.045 0.000 0.697 5 A CB 1.494 20.474 19.000 -0.034 0.000 1.265 5 A HN 0.834 nan 8.150 nan 0.000 0.407 6 K N 1.712 122.071 120.400 -0.069 0.000 2.435 6 K HA 0.566 4.886 4.320 -0.000 0.000 0.251 6 K C -1.621 174.967 176.600 -0.020 0.000 0.954 6 K CA -0.825 55.419 56.287 -0.072 0.000 0.820 6 K CB 1.981 34.415 32.500 -0.110 0.000 1.292 6 K HN 0.670 nan 8.250 nan 0.000 0.436 7 H N 2.533 121.550 119.070 -0.088 0.000 2.673 7 H HA 0.333 4.889 4.556 -0.000 0.000 0.293 7 H C -0.970 174.339 175.328 -0.031 0.000 1.065 7 H CA -0.603 55.414 56.048 -0.052 0.000 1.236 7 H CB 0.572 30.320 29.762 -0.024 0.000 1.389 7 H HN 0.534 nan 8.280 nan 0.000 0.481 8 R N 2.945 123.549 120.500 0.174 0.000 2.457 8 R HA 0.189 4.529 4.340 -0.000 0.000 0.284 8 R C -0.067 176.372 176.300 0.231 0.000 1.024 8 R CA -0.721 55.367 56.100 -0.021 0.000 1.025 8 R CB 0.709 30.675 30.300 -0.556 0.000 1.063 8 R HN 0.724 nan 8.270 nan 0.000 0.493 9 H N -1.510 117.860 119.070 0.499 0.000 2.903 9 H HA -0.155 4.401 4.556 -0.000 0.000 0.285 9 H C -0.269 175.150 175.328 0.153 0.000 1.231 9 H CA 0.121 56.332 56.048 0.272 0.000 1.135 9 H CB -1.945 27.938 29.762 0.201 0.000 1.328 9 H HN 0.826 nan 8.280 nan 0.000 0.388 10 A N 1.175 124.067 122.820 0.121 0.000 2.561 10 A HA 0.221 4.541 4.320 -0.000 0.000 0.234 10 A C 1.060 178.609 177.584 -0.058 0.000 1.055 10 A CA 0.048 51.961 52.037 -0.208 0.000 0.756 10 A CB 0.396 19.120 19.000 -0.460 0.000 0.986 10 A HN 0.295 nan 8.150 nan 0.000 0.505 11 R N 2.469 122.941 120.500 -0.046 0.000 3.657 11 R HA 0.271 4.611 4.340 -0.000 0.000 0.220 11 R C 0.240 176.518 176.300 -0.037 0.000 1.548 11 R CA 0.468 56.560 56.100 -0.014 0.000 1.465 11 R CB -0.009 30.301 30.300 0.017 0.000 1.330 11 R HN 0.817 nan 8.270 nan 0.000 0.707 12 S N -0.858 114.812 115.700 -0.051 0.000 4.948 12 S HA 0.188 4.658 4.470 -0.000 0.000 0.154 12 S C 0.598 175.174 174.600 -0.040 0.000 1.026 12 S CA 0.791 58.963 58.200 -0.047 0.000 1.308 12 S CB 0.234 63.397 63.200 -0.063 0.000 1.915 12 S HN 0.528 nan 8.310 nan 0.000 0.680 13 S N 0.191 115.861 115.700 -0.049 0.000 7.218 13 S HA 0.619 5.089 4.470 -0.000 0.000 0.058 13 S C 0.584 175.156 174.600 -0.048 0.000 1.508 13 S CA 0.775 58.949 58.200 -0.043 0.000 0.976 13 S CB -0.115 63.067 63.200 -0.030 0.000 1.104 13 S HN 1.758 nan 8.310 nan 0.000 0.545 14 A N 1.494 124.294 122.820 -0.035 0.000 3.036 14 A HA 0.296 4.616 4.320 -0.000 0.000 0.120 14 A C 1.581 179.158 177.584 -0.012 0.000 1.402 14 A CA 1.136 53.158 52.037 -0.025 0.000 1.949 14 A CB -1.377 17.610 19.000 -0.022 0.000 1.896 14 A HN 1.006 nan 8.150 nan 0.000 0.832 15 Q N 0.691 120.486 119.800 -0.008 0.000 2.376 15 Q HA -0.078 4.262 4.340 -0.000 0.000 0.211 15 Q C 1.364 177.362 176.000 -0.004 0.000 0.986 15 Q CA 1.959 57.761 55.803 -0.002 0.000 0.886 15 Q CB -0.308 28.430 28.738 -0.002 0.000 0.927 15 Q HN 0.618 nan 8.270 nan 0.000 0.457 16 K N 0.084 120.478 120.400 -0.010 0.000 2.243 16 K HA 0.025 4.345 4.320 -0.000 0.000 0.201 16 K C 1.801 178.393 176.600 -0.013 0.000 1.051 16 K CA 0.975 57.255 56.287 -0.011 0.000 0.970 16 K CB 0.458 32.949 32.500 -0.016 0.000 0.755 16 K HN 0.137 nan 8.250 nan 0.000 0.465 17 V N 1.771 121.675 119.914 -0.018 0.000 2.521 17 V HA -0.094 4.026 4.120 -0.000 0.000 0.239 17 V C 1.938 178.028 176.094 -0.007 0.000 1.053 17 V CA 0.920 63.208 62.300 -0.021 0.000 1.073 17 V CB -0.351 31.448 31.823 -0.039 0.000 0.746 17 V HN 0.298 nan 8.190 nan 0.000 0.476 18 R N 0.874 121.375 120.500 0.001 0.000 2.362 18 R HA -0.039 4.301 4.340 -0.000 0.000 0.204 18 R C 1.601 177.911 176.300 0.017 0.000 1.088 18 R CA 0.829 56.940 56.100 0.018 0.000 1.121 18 R CB -0.436 29.883 30.300 0.031 0.000 0.954 18 R HN 0.459 nan 8.270 nan 0.000 0.478 19 L N -0.441 120.787 121.223 0.009 0.000 2.316 19 L HA 0.069 4.409 4.340 -0.000 0.000 0.207 19 L C 1.915 178.791 176.870 0.011 0.000 1.070 19 L CA 0.652 55.498 54.840 0.009 0.000 0.820 19 L CB 0.360 42.421 42.059 0.004 0.000 0.992 19 L HN 0.073 nan 8.230 nan 0.000 0.466 20 V N -0.878 119.041 119.914 0.009 0.000 2.949 20 V HA 0.158 4.278 4.120 -0.000 0.000 0.245 20 V C 2.416 178.519 176.094 0.014 0.000 1.086 20 V CA 1.083 63.389 62.300 0.011 0.000 1.097 20 V CB 0.333 32.160 31.823 0.007 0.000 0.762 20 V HN 0.413 nan 8.190 nan 0.000 0.470 21 A N 0.015 122.842 122.820 0.013 0.000 1.978 21 A HA -0.266 4.054 4.320 -0.000 0.000 0.220 21 A C 1.717 179.317 177.584 0.027 0.000 1.170 21 A CA 2.311 54.358 52.037 0.017 0.000 0.636 21 A CB -0.693 18.318 19.000 0.018 0.000 0.810 21 A HN 0.626 nan 8.150 nan 0.000 0.448 22 D N -0.062 120.354 120.400 0.028 0.000 2.178 22 D HA -0.080 4.560 4.640 -0.000 0.000 0.202 22 D C 1.827 178.143 176.300 0.025 0.000 0.974 22 D CA 0.780 54.798 54.000 0.029 0.000 0.841 22 D CB -0.274 40.542 40.800 0.026 0.000 0.953 22 D HN 0.475 nan 8.370 nan 0.000 0.478 23 L N 0.139 121.375 121.223 0.022 0.000 2.042 23 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 23 L C 2.104 178.987 176.870 0.022 0.000 1.076 23 L CA 0.871 55.724 54.840 0.021 0.000 0.749 23 L CB -0.404 41.668 42.059 0.022 0.000 0.893 23 L HN 0.094 nan 8.230 nan 0.000 0.432 24 I N -0.993 119.591 120.570 0.023 0.000 2.330 24 I HA -0.143 4.027 4.170 -0.000 0.000 0.229 24 I C 1.263 177.395 176.117 0.025 0.000 1.063 24 I CA -0.063 61.251 61.300 0.023 0.000 1.367 24 I CB -0.278 37.735 38.000 0.021 0.000 1.158 24 I HN 0.092 nan 8.210 nan 0.000 0.411 25 R N 1.552 122.071 120.500 0.031 0.000 2.291 25 R HA -0.264 4.076 4.340 -0.000 0.000 0.225 25 R C 0.731 177.051 176.300 0.033 0.000 0.858 25 R CA 0.661 56.784 56.100 0.039 0.000 0.796 25 R CB -1.033 29.296 30.300 0.047 0.000 2.134 25 R HN 0.891 nan 8.270 nan 0.000 0.524 26 G N 2.718 111.537 108.800 0.032 0.000 2.358 26 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.224 26 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.224 26 G C 0.003 174.915 174.900 0.020 0.000 1.073 26 G CA 0.291 45.407 45.100 0.026 0.000 0.635 26 G HN 0.536 nan 8.290 nan 0.000 0.509 27 K N 2.058 122.469 120.400 0.018 0.000 1.985 27 K HA 0.216 4.536 4.320 -0.000 0.000 0.234 27 K C 1.125 177.733 176.600 0.013 0.000 1.140 27 K CA 0.398 56.693 56.287 0.014 0.000 1.141 27 K CB 0.146 32.654 32.500 0.013 0.000 1.165 27 K HN 0.387 nan 8.250 nan 0.000 0.301 28 K N -0.399 120.008 120.400 0.012 0.000 2.102 28 K HA -0.306 4.014 4.320 -0.000 0.000 0.126 28 K C 1.011 177.619 176.600 0.013 0.000 1.412 28 K CA 1.591 57.885 56.287 0.011 0.000 0.569 28 K CB -1.027 31.478 32.500 0.008 0.000 0.531 28 K HN 0.335 nan 8.250 nan 0.000 0.961 29 V N -1.776 118.145 119.914 0.012 0.000 3.110 29 V HA -0.057 4.063 4.120 -0.000 0.000 0.233 29 V C 1.875 177.978 176.094 0.014 0.000 1.550 29 V CA 1.093 63.401 62.300 0.014 0.000 1.186 29 V CB 0.614 32.444 31.823 0.013 0.000 1.052 29 V HN 0.653 nan 8.190 nan 0.000 0.452 30 S N 0.541 116.248 115.700 0.011 0.000 2.351 30 S HA -0.237 4.233 4.470 -0.000 0.000 0.220 30 S C 1.775 176.381 174.600 0.011 0.000 1.035 30 S CA 1.611 59.818 58.200 0.010 0.000 1.031 30 S CB -0.246 62.957 63.200 0.005 0.000 0.928 30 S HN 0.498 nan 8.310 nan 0.000 0.433 31 Q N 0.643 120.447 119.800 0.007 0.000 2.245 31 Q HA 0.204 4.544 4.340 -0.000 0.000 0.201 31 Q C 2.181 178.191 176.000 0.016 0.000 0.955 31 Q CA 0.862 56.668 55.803 0.005 0.000 0.870 31 Q CB -0.415 28.322 28.738 -0.001 0.000 0.945 31 Q HN 0.574 nan 8.270 nan 0.000 0.461 32 A N -0.005 122.826 122.820 0.017 0.000 2.248 32 A HA -0.014 4.306 4.320 -0.000 0.000 0.210 32 A C 1.756 179.357 177.584 0.028 0.000 1.174 32 A CA 0.667 52.716 52.037 0.021 0.000 0.750 32 A CB -0.207 18.804 19.000 0.018 0.000 0.780 32 A HN 0.258 nan 8.150 nan 0.000 0.478 33 L N -2.283 118.960 121.223 0.033 0.000 2.586 33 L HA 0.104 4.444 4.340 -0.000 0.000 0.204 33 L C 1.499 178.413 176.870 0.073 0.000 1.053 33 L CA 0.253 55.120 54.840 0.045 0.000 0.856 33 L CB -0.063 42.019 42.059 0.038 0.000 1.192 33 L HN 0.081 nan 8.230 nan 0.000 0.484 34 D N 0.624 121.064 120.400 0.066 0.000 2.182 34 D HA -0.179 4.461 4.640 -0.000 0.000 0.201 34 D C 2.144 178.523 176.300 0.132 0.000 0.986 34 D CA 1.139 55.192 54.000 0.089 0.000 0.847 34 D CB 0.139 40.935 40.800 -0.006 0.000 0.942 34 D HN 0.133 nan 8.370 nan 0.000 0.467 35 I N 0.660 121.280 120.570 0.082 0.000 2.072 35 I HA -0.222 3.948 4.170 -0.000 0.000 0.235 35 I C 2.379 178.564 176.117 0.112 0.000 1.058 35 I CA 0.749 62.099 61.300 0.084 0.000 1.320 35 I CB -0.941 37.089 38.000 0.049 0.000 1.047 35 I HN 0.066 nan 8.210 nan 0.000 0.397 36 L N 0.777 122.048 121.223 0.079 0.000 1.997 36 L HA -0.247 4.093 4.340 -0.000 0.000 0.216 36 L C 2.803 179.710 176.870 0.061 0.000 1.074 36 L CA 2.752 57.626 54.840 0.057 0.000 0.763 36 L CB -2.440 39.642 42.059 0.038 0.000 0.890 36 L HN 0.429 nan 8.230 nan 0.000 0.434 37 T N -3.280 111.333 114.554 0.098 0.000 2.869 37 T HA -0.254 4.096 4.350 -0.000 0.000 0.270 37 T C 0.758 175.395 174.700 -0.105 0.000 1.082 37 T CA 1.166 63.294 62.100 0.047 0.000 1.123 37 T CB -0.469 68.510 68.868 0.184 0.000 0.856 37 T HN 0.246 nan 8.240 nan 0.000 0.499 38 Y N 2.173 122.474 120.300 0.002 0.000 2.495 38 Y HA 0.438 4.988 4.550 -0.000 0.000 0.362 38 Y C 0.111 176.012 175.900 0.002 0.000 0.956 38 Y CA -1.334 56.767 58.100 0.002 0.000 1.127 38 Y CB 0.441 38.902 38.460 0.002 0.000 1.173 38 Y HN 0.301 nan 8.280 nan 0.000 0.639 39 T N -1.994 112.598 114.554 0.063 0.000 3.446 39 T HA 0.093 4.443 4.350 -0.000 0.000 0.274 39 T C -0.830 173.875 174.700 0.008 0.000 0.834 39 T CA -1.122 61.005 62.100 0.044 0.000 1.479 39 T CB -0.835 68.062 68.868 0.048 0.000 0.880 39 T HN 0.335 nan 8.240 nan 0.000 0.567 40 N N 2.032 120.728 118.700 -0.006 0.000 2.328 40 N HA 0.079 4.819 4.740 -0.000 0.000 0.290 40 N C -0.518 174.986 175.510 -0.010 0.000 1.355 40 N CA 0.275 53.314 53.050 -0.019 0.000 1.009 40 N CB -0.158 38.316 38.487 -0.021 0.000 1.426 40 N HN 0.719 nan 8.380 nan 0.000 0.488 41 K N 0.750 121.144 120.400 -0.010 0.000 2.570 41 K HA 0.058 4.378 4.320 -0.000 0.000 0.256 41 K C 0.239 176.833 176.600 -0.010 0.000 0.939 41 K CA -0.808 55.474 56.287 -0.008 0.000 0.833 41 K CB 1.902 34.400 32.500 -0.003 0.000 1.318 41 K HN 0.069 nan 8.250 nan 0.000 0.433 42 K N 2.119 122.512 120.400 -0.011 0.000 2.030 42 K HA -0.246 4.074 4.320 -0.000 0.000 0.222 42 K C 1.639 178.231 176.600 -0.014 0.000 1.056 42 K CA 2.642 58.922 56.287 -0.012 0.000 0.957 42 K CB -0.518 31.974 32.500 -0.014 0.000 0.727 42 K HN 0.734 nan 8.250 nan 0.000 0.452 43 A N 0.152 122.961 122.820 -0.018 0.000 1.997 43 A HA -0.208 4.112 4.320 -0.000 0.000 0.221 43 A C 2.355 179.932 177.584 -0.013 0.000 1.172 43 A CA 2.750 54.774 52.037 -0.023 0.000 0.645 43 A CB -1.160 17.827 19.000 -0.021 0.000 0.813 43 A HN 0.540 nan 8.150 nan 0.000 0.454 44 A N -0.128 122.688 122.820 -0.006 0.000 1.865 44 A HA -0.052 4.268 4.320 -0.000 0.000 0.217 44 A C 2.076 179.661 177.584 0.003 0.000 1.191 44 A CA 2.050 54.087 52.037 0.001 0.000 0.623 44 A CB -1.338 17.663 19.000 0.001 0.000 0.826 44 A HN 1.295 nan 8.150 nan 0.000 0.444 45 V N -2.480 117.434 119.914 -0.000 0.000 3.593 45 V HA 0.181 4.301 4.120 -0.000 0.000 0.275 45 V C 1.188 177.295 176.094 0.021 0.000 1.237 45 V CA 1.349 63.652 62.300 0.005 0.000 1.194 45 V CB -0.958 30.865 31.823 -0.001 0.000 0.949 45 V HN 0.448 nan 8.190 nan 0.000 0.467 46 L N -0.575 120.661 121.223 0.021 0.000 2.678 46 L HA 0.209 4.549 4.340 -0.000 0.000 0.211 46 L C 2.321 179.222 176.870 0.051 0.000 1.043 46 L CA 0.964 55.832 54.840 0.047 0.000 0.881 46 L CB 0.140 42.193 42.059 -0.009 0.000 1.361 46 L HN 0.247 nan 8.230 nan 0.000 0.484 47 V N -1.657 118.265 119.914 0.014 0.000 2.667 47 V HA -0.139 3.981 4.120 -0.000 0.000 0.252 47 V C 2.275 178.378 176.094 0.015 0.000 1.065 47 V CA 1.731 64.036 62.300 0.007 0.000 1.083 47 V CB -0.594 31.225 31.823 -0.006 0.000 0.692 47 V HN 0.441 nan 8.190 nan 0.000 0.468 48 K N 0.653 121.064 120.400 0.018 0.000 2.044 48 K HA -0.088 4.232 4.320 -0.000 0.000 0.204 48 K C 2.268 178.880 176.600 0.019 0.000 1.049 48 K CA 1.231 57.528 56.287 0.017 0.000 0.945 48 K CB -0.231 32.279 32.500 0.017 0.000 0.724 48 K HN 0.384 nan 8.250 nan 0.000 0.440 49 K N 0.563 120.980 120.400 0.027 0.000 2.520 49 K HA -0.069 4.251 4.320 -0.000 0.000 0.197 49 K C 1.470 178.082 176.600 0.019 0.000 1.043 49 K CA 0.773 57.075 56.287 0.025 0.000 0.944 49 K CB 0.250 32.773 32.500 0.039 0.000 0.770 49 K HN 0.091 nan 8.250 nan 0.000 0.480 50 V N 0.115 120.045 119.914 0.027 0.000 3.523 50 V HA -0.087 4.033 4.120 -0.000 0.000 0.255 50 V C 1.641 177.733 176.094 -0.003 0.000 1.226 50 V CA 0.317 62.625 62.300 0.013 0.000 1.092 50 V CB 0.247 32.090 31.823 0.034 0.000 0.817 50 V HN 0.179 nan 8.190 nan 0.000 0.458 51 L N 1.464 122.688 121.223 0.002 0.000 2.044 51 L HA -0.105 4.235 4.340 -0.000 0.000 0.205 51 L C 2.555 179.425 176.870 0.001 0.000 1.075 51 L CA 2.204 57.044 54.840 -0.000 0.000 0.747 51 L CB -0.459 41.604 42.059 0.006 0.000 0.903 51 L HN 0.528 nan 8.230 nan 0.000 0.435 52 E N -1.831 118.371 120.200 0.002 0.000 2.216 52 E HA -0.134 4.216 4.350 -0.000 0.000 0.192 52 E C 1.853 178.450 176.600 -0.006 0.000 0.988 52 E CA 0.963 57.364 56.400 0.001 0.000 0.834 52 E CB -0.407 29.294 29.700 0.003 0.000 0.772 52 E HN 0.407 nan 8.360 nan 0.000 0.479 53 S N -0.403 115.291 115.700 -0.011 0.000 2.701 53 S HA 0.246 4.716 4.470 -0.000 0.000 0.220 53 S C 1.104 175.693 174.600 -0.019 0.000 0.954 53 S CA 0.453 58.640 58.200 -0.021 0.000 0.936 53 S CB -0.011 63.171 63.200 -0.031 0.000 0.777 53 S HN 0.430 nan 8.310 nan 0.000 0.518 54 A N 0.366 123.180 122.820 -0.010 0.000 1.917 54 A HA 0.363 4.683 4.320 -0.000 0.000 0.200 54 A C 1.440 179.026 177.584 0.003 0.000 1.671 54 A CA -0.014 52.019 52.037 -0.007 0.000 1.034 54 A CB -0.519 18.475 19.000 -0.010 0.000 1.057 54 A HN 0.456 nan 8.150 nan 0.000 0.507 55 I N 1.321 121.894 120.570 0.004 0.000 2.335 55 I HA -0.217 3.953 4.170 -0.000 0.000 0.251 55 I C 2.717 178.842 176.117 0.014 0.000 1.129 55 I CA 1.288 62.594 61.300 0.010 0.000 1.402 55 I CB -0.397 37.609 38.000 0.009 0.000 1.069 55 I HN 0.363 nan 8.210 nan 0.000 0.424 56 A N 0.132 122.957 122.820 0.009 0.000 1.877 56 A HA -0.235 4.085 4.320 -0.000 0.000 0.216 56 A C 2.131 179.736 177.584 0.035 0.000 1.186 56 A CA 2.122 54.166 52.037 0.012 0.000 0.620 56 A CB -1.020 17.974 19.000 -0.010 0.000 0.822 56 A HN 0.573 nan 8.150 nan 0.000 0.443 57 N N 0.140 118.858 118.700 0.029 0.000 2.381 57 N HA -0.014 4.726 4.740 -0.000 0.000 0.182 57 N C 1.716 177.252 175.510 0.044 0.000 1.025 57 N CA 0.664 53.743 53.050 0.048 0.000 0.888 57 N CB -0.189 38.315 38.487 0.027 0.000 0.965 57 N HN 0.515 nan 8.380 nan 0.000 0.438 58 A N 1.269 124.107 122.820 0.030 0.000 2.121 58 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 58 A C 1.784 179.385 177.584 0.028 0.000 1.154 58 A CA 1.043 53.094 52.037 0.024 0.000 0.679 58 A CB 0.029 19.039 19.000 0.018 0.000 0.795 58 A HN 0.282 nan 8.150 nan 0.000 0.458 59 E N -0.680 119.546 120.200 0.044 0.000 2.799 59 E HA 0.028 4.378 4.350 -0.000 0.000 0.298 59 E C 0.297 176.941 176.600 0.073 0.000 0.805 59 E CA -0.495 55.936 56.400 0.051 0.000 1.265 59 E CB -0.898 28.838 29.700 0.060 0.000 2.052 59 E HN 0.519 nan 8.360 nan 0.000 0.541 60 H N 2.060 121.128 119.070 -0.004 0.000 3.253 60 H HA 0.055 4.611 4.556 -0.000 0.000 0.250 60 H C -0.068 175.256 175.328 -0.006 0.000 1.051 60 H CA 1.283 57.328 56.048 -0.005 0.000 1.458 60 H CB -0.691 29.068 29.762 -0.006 0.000 1.549 60 H HN 0.541 nan 8.280 nan 0.000 0.506 61 N N 2.792 121.436 118.700 -0.093 0.000 2.458 61 N HA -0.149 4.591 4.740 -0.000 0.000 0.245 61 N C -1.273 174.214 175.510 -0.039 0.000 1.659 61 N CA 0.015 53.041 53.050 -0.040 0.000 3.296 61 N CB -0.400 38.135 38.487 0.079 0.000 1.510 61 N HN 0.457 nan 8.380 nan 0.000 1.133 62 D N 0.558 120.952 120.400 -0.009 0.000 2.788 62 D HA 0.429 5.069 4.640 -0.000 0.000 0.247 62 D C 0.717 177.014 176.300 -0.004 0.000 1.236 62 D CA 0.805 54.800 54.000 -0.009 0.000 0.898 62 D CB 1.778 42.579 40.800 0.002 0.000 1.401 62 D HN 0.562 nan 8.370 nan 0.000 0.549 63 G N 2.410 111.204 108.800 -0.011 0.000 2.627 63 G HA2 0.070 4.030 3.960 -0.000 0.000 0.312 63 G HA3 0.070 4.030 3.960 -0.000 0.000 0.312 63 G C 0.193 175.093 174.900 -0.001 0.000 1.299 63 G CA 1.058 46.155 45.100 -0.006 0.000 0.989 63 G HN 1.212 nan 8.290 nan 0.000 0.547 64 A N -2.538 120.285 122.820 0.005 0.000 3.092 64 A HA 0.609 4.929 4.320 -0.000 0.000 0.281 64 A C -0.183 177.408 177.584 0.010 0.000 1.016 64 A CA 1.098 53.141 52.037 0.011 0.000 0.556 64 A CB -0.345 18.660 19.000 0.009 0.000 1.597 64 A HN 2.712 nan 8.150 nan 0.000 0.752 65 D N -0.886 119.521 120.400 0.011 0.000 5.070 65 D HA -0.119 4.521 4.640 -0.000 0.000 0.239 65 D C 0.760 177.066 176.300 0.010 0.000 1.194 65 D CA 1.033 55.039 54.000 0.009 0.000 1.284 65 D CB -0.345 40.459 40.800 0.007 0.000 0.729 65 D HN 1.537 nan 8.370 nan 0.000 0.365 66 I N 0.337 120.913 120.570 0.011 0.000 2.703 66 I HA 0.008 4.178 4.170 -0.000 0.000 0.259 66 I C 1.361 177.483 176.117 0.009 0.000 1.151 66 I CA 0.856 62.162 61.300 0.011 0.000 1.470 66 I CB -0.687 37.320 38.000 0.012 0.000 1.112 66 I HN 0.291 nan 8.210 nan 0.000 0.437 67 D N 2.573 122.978 120.400 0.008 0.000 2.357 67 D HA -0.174 4.466 4.640 -0.000 0.000 0.216 67 D C 0.526 176.830 176.300 0.007 0.000 0.973 67 D CA 1.524 55.528 54.000 0.007 0.000 0.912 67 D CB -0.067 40.737 40.800 0.006 0.000 0.900 67 D HN 0.665 nan 8.370 nan 0.000 0.501 68 D N -0.315 120.089 120.400 0.007 0.000 2.501 68 D HA 0.061 4.701 4.640 -0.000 0.000 0.224 68 D C 0.193 176.498 176.300 0.008 0.000 1.202 68 D CA -0.431 53.573 54.000 0.007 0.000 0.829 68 D CB 0.054 40.858 40.800 0.006 0.000 1.023 68 D HN -0.055 nan 8.370 nan 0.000 0.499 69 L N 1.278 122.506 121.223 0.009 0.000 2.334 69 L HA 0.511 4.851 4.340 -0.000 0.000 0.275 69 L C 0.098 176.975 176.870 0.012 0.000 1.036 69 L CA -0.667 54.179 54.840 0.011 0.000 0.807 69 L CB 1.504 43.570 42.059 0.012 0.000 1.231 69 L HN 0.094 nan 8.230 nan 0.000 0.438 70 K N 1.001 121.409 120.400 0.014 0.000 2.502 70 K HA 0.524 4.844 4.320 -0.000 0.000 0.257 70 K C -1.016 175.595 176.600 0.019 0.000 0.938 70 K CA -0.854 55.442 56.287 0.015 0.000 0.819 70 K CB 1.986 34.495 32.500 0.015 0.000 1.333 70 K HN 0.141 nan 8.250 nan 0.000 0.434 71 V N 4.076 124.002 119.914 0.020 0.000 2.157 71 V HA -0.043 4.077 4.120 -0.000 0.000 0.241 71 V C 1.166 177.281 176.094 0.034 0.000 1.349 71 V CA 0.761 63.075 62.300 0.024 0.000 1.319 71 V CB -1.014 30.821 31.823 0.021 0.000 1.421 71 V HN 1.032 nan 8.190 nan 0.000 0.501 72 T N 2.566 117.142 114.554 0.036 0.000 2.699 72 T HA -0.111 4.239 4.350 -0.000 0.000 0.268 72 T C 0.872 175.610 174.700 0.063 0.000 1.036 72 T CA 1.156 63.282 62.100 0.043 0.000 1.147 72 T CB 0.025 68.917 68.868 0.040 0.000 0.862 72 T HN 0.458 nan 8.240 nan 0.000 0.446 73 K N 0.242 120.694 120.400 0.086 0.000 2.523 73 K HA 0.712 5.032 4.320 -0.000 0.000 0.257 73 K C -1.457 175.239 176.600 0.159 0.000 0.932 73 K CA -0.925 55.451 56.287 0.149 0.000 0.812 73 K CB 2.582 35.203 32.500 0.202 0.000 1.326 73 K HN 0.443 nan 8.250 nan 0.000 0.433 74 I N 3.219 123.916 120.570 0.212 0.000 2.752 74 I HA 0.697 4.867 4.170 -0.000 0.000 0.295 74 I C -1.879 174.395 176.117 0.263 0.000 1.219 74 I CA -0.949 60.408 61.300 0.096 0.000 1.030 74 I CB 1.405 39.427 38.000 0.037 0.000 1.259 74 I HN 0.584 nan 8.210 nan 0.000 0.423 75 F N 5.987 125.948 119.950 0.019 0.000 2.680 75 F HA 0.546 5.073 4.527 -0.000 0.000 0.315 75 F C -1.612 174.204 175.800 0.026 0.000 1.099 75 F CA -1.073 56.938 58.000 0.019 0.000 1.033 75 F CB 0.128 39.139 39.000 0.018 0.000 1.285 75 F HN 0.259 nan 8.300 nan 0.000 0.457 76 V N -0.389 119.606 119.914 0.135 0.000 2.547 76 V HA 0.866 4.986 4.120 -0.000 0.000 0.299 76 V C -1.154 175.024 176.094 0.140 0.000 1.040 76 V CA -0.238 62.103 62.300 0.069 0.000 0.913 76 V CB 1.752 33.585 31.823 0.017 0.000 0.992 76 V HN 0.833 nan 8.190 nan 0.000 0.449 77 D N 2.298 122.772 120.400 0.124 0.000 2.481 77 D HA 0.428 5.068 4.640 -0.000 0.000 0.244 77 D C -0.857 175.420 176.300 -0.037 0.000 1.057 77 D CA -0.478 53.584 54.000 0.104 0.000 0.848 77 D CB 1.769 42.689 40.800 0.201 0.000 1.388 77 D HN 0.776 nan 8.370 nan 0.000 0.475 78 E N 0.831 121.006 120.200 -0.041 0.000 2.406 78 E HA 0.362 4.712 4.350 -0.000 0.000 0.258 78 E C 0.326 176.812 176.600 -0.191 0.000 1.043 78 E CA -0.077 56.266 56.400 -0.095 0.000 0.929 78 E CB 0.589 30.264 29.700 -0.041 0.000 0.969 78 E HN 0.457 nan 8.360 nan 0.000 0.462 79 G N 3.863 112.468 108.800 -0.326 0.000 2.521 79 G HA2 0.354 4.314 3.960 -0.000 0.000 0.323 79 G HA3 0.354 4.314 3.960 -0.000 0.000 0.323 79 G C -2.482 172.354 174.900 -0.106 0.000 1.211 79 G CA -1.684 43.172 45.100 -0.408 0.000 0.979 79 G HN 0.289 nan 8.290 nan 0.000 0.490 80 P HA 0.071 nan 4.420 nan 0.000 0.253 80 P C 0.101 177.388 177.300 -0.022 0.000 1.170 80 P CA 0.165 63.271 63.100 0.010 0.000 0.806 80 P CB 0.204 31.921 31.700 0.028 0.000 0.775 81 S N 4.207 119.892 115.700 -0.024 0.000 2.523 81 S HA 0.398 4.868 4.470 -0.000 0.000 0.275 81 S C 0.329 174.915 174.600 -0.024 0.000 1.281 81 S CA -0.849 57.335 58.200 -0.026 0.000 1.050 81 S CB 0.323 63.508 63.200 -0.023 0.000 0.937 81 S HN 0.237 nan 8.310 nan 0.000 0.492 82 M N 3.686 123.271 119.600 -0.026 0.000 2.217 82 M HA 0.245 4.725 4.480 -0.000 0.000 0.352 82 M C 0.275 176.564 176.300 -0.017 0.000 1.376 82 M CA -0.179 55.107 55.300 -0.024 0.000 1.107 82 M CB 0.210 32.795 32.600 -0.024 0.000 1.723 82 M HN 0.475 nan 8.290 nan 0.000 0.461 83 K N 3.054 123.445 120.400 -0.015 0.000 2.118 83 K HA 0.654 4.974 4.320 -0.000 0.000 0.264 83 K C -0.342 176.251 176.600 -0.011 0.000 1.000 83 K CA -0.422 55.858 56.287 -0.011 0.000 0.929 83 K CB 1.637 34.131 32.500 -0.010 0.000 1.021 83 K HN 0.605 nan 8.250 nan 0.000 0.463 84 R N 0.034 120.529 120.500 -0.009 0.000 3.174 84 R HA 0.601 4.941 4.340 -0.000 0.000 0.261 84 R C -1.094 175.202 176.300 -0.006 0.000 1.071 84 R CA -0.612 55.484 56.100 -0.008 0.000 0.936 84 R CB 1.235 31.531 30.300 -0.008 0.000 1.436 84 R HN 0.591 nan 8.270 nan 0.000 0.424 85 I N 1.152 121.719 120.570 -0.005 0.000 2.692 85 I HA 0.409 4.579 4.170 -0.000 0.000 0.293 85 I C -1.209 174.905 176.117 -0.004 0.000 1.200 85 I CA -0.787 60.510 61.300 -0.005 0.000 1.036 85 I CB 2.199 40.197 38.000 -0.004 0.000 1.258 85 I HN 0.301 nan 8.210 nan 0.000 0.421 86 M N 6.950 126.547 119.600 -0.004 0.000 2.043 86 M HA 0.401 4.881 4.480 -0.000 0.000 0.322 86 M C -2.619 173.679 176.300 -0.003 0.000 0.962 86 M CA -2.419 52.879 55.300 -0.004 0.000 0.927 86 M CB 1.389 33.987 32.600 -0.004 0.000 1.466 86 M HN 0.042 nan 8.290 nan 0.000 0.412 87 P HA 0.126 nan 4.420 nan 0.000 0.258 87 P C -0.380 176.919 177.300 -0.002 0.000 1.214 87 P CA 0.157 63.256 63.100 -0.003 0.000 0.872 87 P CB 0.275 31.973 31.700 -0.002 0.000 0.890 88 R N 2.952 123.451 120.500 -0.002 0.000 2.541 88 R HA 0.724 5.064 4.340 -0.000 0.000 0.254 88 R C 0.129 176.428 176.300 -0.002 0.000 1.130 88 R CA -0.908 55.191 56.100 -0.002 0.000 1.152 88 R CB 0.172 30.471 30.300 -0.002 0.000 1.222 88 R HN 0.364 nan 8.270 nan 0.000 0.579 89 A N 1.010 123.829 122.820 -0.002 0.000 2.407 89 A HA 0.278 4.598 4.320 -0.000 0.000 0.248 89 A C -0.580 177.004 177.584 -0.001 0.000 1.082 89 A CA -0.011 52.025 52.037 -0.002 0.000 0.785 89 A CB -0.075 18.924 19.000 -0.001 0.000 1.020 89 A HN 0.701 nan 8.150 nan 0.000 0.489 90 K N 0.422 120.821 120.400 -0.001 0.000 3.167 90 K HA -0.194 4.126 4.320 -0.000 0.000 0.272 90 K C 0.883 177.482 176.600 -0.001 0.000 1.137 90 K CA 0.738 57.025 56.287 -0.001 0.000 0.800 90 K CB -2.192 30.308 32.500 -0.001 0.000 1.253 90 K HN 2.357 nan 8.250 nan 0.000 0.497 91 G N -0.045 108.755 108.800 -0.001 0.000 2.189 91 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.267 91 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.267 91 G C 0.150 175.049 174.900 -0.001 0.000 0.975 91 G CA 0.932 46.031 45.100 -0.001 0.000 0.644 91 G HN 0.414 nan 8.290 nan 0.000 0.537 92 R N 0.307 120.806 120.500 -0.002 0.000 2.531 92 R HA 0.718 5.058 4.340 -0.000 0.000 0.273 92 R C 0.495 176.794 176.300 -0.002 0.000 1.070 92 R CA 0.473 56.572 56.100 -0.002 0.000 1.112 92 R CB 1.127 31.426 30.300 -0.002 0.000 1.049 92 R HN 0.603 nan 8.270 nan 0.000 0.508 93 A N 1.369 124.188 122.820 -0.002 0.000 2.485 93 A HA 0.626 4.946 4.320 -0.000 0.000 0.292 93 A C -1.387 176.195 177.584 -0.003 0.000 1.147 93 A CA -0.749 51.287 52.037 -0.002 0.000 0.750 93 A CB 1.559 20.558 19.000 -0.002 0.000 1.331 93 A HN 0.609 nan 8.150 nan 0.000 0.419 94 D N -1.031 119.367 120.400 -0.003 0.000 2.581 94 D HA 0.419 5.059 4.640 -0.000 0.000 0.232 94 D C 0.731 177.028 176.300 -0.004 0.000 1.143 94 D CA -0.571 53.427 54.000 -0.003 0.000 0.881 94 D CB 2.174 42.972 40.800 -0.003 0.000 1.500 94 D HN 0.438 nan 8.370 nan 0.000 0.458 95 R N 1.182 121.679 120.500 -0.004 0.000 2.080 95 R HA -0.001 4.339 4.340 -0.000 0.000 0.236 95 R C 0.741 177.038 176.300 -0.006 0.000 1.137 95 R CA 0.866 56.963 56.100 -0.005 0.000 0.943 95 R CB -0.718 29.579 30.300 -0.004 0.000 0.846 95 R HN 0.715 nan 8.270 nan 0.000 0.431 96 I N 1.154 121.721 120.570 -0.006 0.000 6.340 96 I HA -0.235 3.935 4.170 -0.000 0.000 0.126 96 I C -1.481 174.631 176.117 -0.008 0.000 1.427 96 I CA -0.085 61.211 61.300 -0.007 0.000 2.506 96 I CB 0.071 38.067 38.000 -0.006 0.000 2.696 96 I HN 0.025 nan 8.210 nan 0.000 0.291 97 L N 8.523 129.741 121.223 -0.009 0.000 2.343 97 L HA 0.454 4.794 4.340 -0.000 0.000 0.275 97 L C 0.472 177.334 176.870 -0.013 0.000 1.056 97 L CA -0.203 54.630 54.840 -0.011 0.000 0.804 97 L CB 1.329 43.381 42.059 -0.011 0.000 1.203 97 L HN 0.517 nan 8.230 nan 0.000 0.440 98 K N 3.561 123.952 120.400 -0.015 0.000 2.432 98 K HA 0.313 4.633 4.320 -0.000 0.000 0.226 98 K C -0.301 176.287 176.600 -0.021 0.000 1.057 98 K CA -0.525 55.752 56.287 -0.016 0.000 1.034 98 K CB 0.746 33.236 32.500 -0.015 0.000 1.561 98 K HN 0.478 nan 8.250 nan 0.000 0.492 99 R N 1.002 121.488 120.500 -0.023 0.000 2.698 99 R HA 0.062 4.402 4.340 -0.000 0.000 0.266 99 R C 0.491 176.769 176.300 -0.036 0.000 1.026 99 R CA 0.206 56.288 56.100 -0.030 0.000 1.102 99 R CB -0.166 30.116 30.300 -0.030 0.000 0.978 99 R HN 0.391 nan 8.270 nan 0.000 0.436 100 T N -1.934 112.590 114.554 -0.050 0.000 2.907 100 T HA 0.595 4.945 4.350 -0.000 0.000 0.290 100 T C -0.206 174.425 174.700 -0.116 0.000 1.066 100 T CA -0.900 61.167 62.100 -0.055 0.000 1.012 100 T CB 1.948 70.811 68.868 -0.010 0.000 1.184 100 T HN 0.686 nan 8.240 nan 0.000 0.522 101 S N -0.302 115.322 115.700 -0.126 0.000 2.627 101 S HA 0.582 5.052 4.470 -0.000 0.000 0.283 101 S C -1.376 173.163 174.600 -0.101 0.000 1.127 101 S CA -0.977 57.125 58.200 -0.164 0.000 0.863 101 S CB 1.266 64.408 63.200 -0.097 0.000 1.121 101 S HN 0.827 nan 8.310 nan 0.000 0.479 102 H N 1.197 120.253 119.070 -0.023 0.000 2.360 102 H HA 0.452 5.008 4.556 -0.000 0.000 0.233 102 H C -0.306 174.978 175.328 -0.074 0.000 1.473 102 H CA -1.007 55.020 56.048 -0.036 0.000 1.352 102 H CB -0.400 29.353 29.762 -0.016 0.000 1.493 102 H HN 0.531 nan 8.280 nan 0.000 0.533 103 I N 1.701 122.281 120.570 0.017 0.000 2.845 103 I HA -0.067 4.103 4.170 -0.000 0.000 0.296 103 I C 0.389 176.430 176.117 -0.127 0.000 1.216 103 I CA 1.075 62.338 61.300 -0.061 0.000 1.438 103 I CB 0.294 38.263 38.000 -0.051 0.000 1.342 103 I HN 0.255 nan 8.210 nan 0.000 0.577 104 T N 5.817 120.186 114.554 -0.308 0.000 2.937 104 T HA 0.470 4.820 4.350 -0.000 0.000 0.297 104 T C -0.499 173.950 174.700 -0.418 0.000 0.991 104 T CA -0.465 61.350 62.100 -0.475 0.000 0.990 104 T CB 1.727 69.980 68.868 -1.025 0.000 0.991 104 T HN 0.221 nan 8.240 nan 0.000 0.440 105 V N 3.588 123.367 119.914 -0.224 0.000 2.495 105 V HA 0.547 4.667 4.120 -0.000 0.000 0.298 105 V C -0.352 175.698 176.094 -0.074 0.000 1.031 105 V CA -0.758 61.468 62.300 -0.123 0.000 0.871 105 V CB 2.027 33.813 31.823 -0.062 0.000 0.988 105 V HN 0.721 nan 8.190 nan 0.000 0.432 106 V N 5.481 125.381 119.914 -0.023 0.000 2.266 106 V HA 0.267 4.387 4.120 -0.000 0.000 0.266 106 V C -0.015 176.093 176.094 0.025 0.000 1.036 106 V CA -0.482 61.828 62.300 0.017 0.000 0.828 106 V CB 1.477 33.343 31.823 0.072 0.000 1.081 106 V HN 0.636 nan 8.190 nan 0.000 0.449 107 V N 4.716 124.638 119.914 0.014 0.000 2.555 107 V HA 0.749 4.869 4.120 -0.000 0.000 0.286 107 V C 0.377 176.482 176.094 0.018 0.000 1.044 107 V CA 0.900 63.209 62.300 0.016 0.000 1.026 107 V CB 1.663 33.492 31.823 0.011 0.000 0.981 107 V HN 0.959 nan 8.190 nan 0.000 0.480 108 S N 3.052 118.764 115.700 0.020 0.000 2.685 108 S HA 0.510 4.980 4.470 -0.000 0.000 0.282 108 S C 0.069 174.678 174.600 0.016 0.000 1.159 108 S CA -0.053 58.158 58.200 0.019 0.000 0.833 108 S CB 1.820 65.034 63.200 0.022 0.000 1.151 108 S HN 0.728 nan 8.310 nan 0.000 0.485 109 D N 1.251 121.659 120.400 0.013 0.000 2.083 109 D HA 0.167 4.807 4.640 -0.000 0.000 0.225 109 D C 1.020 177.327 176.300 0.011 0.000 0.974 109 D CA 0.579 54.586 54.000 0.011 0.000 0.906 109 D CB -0.297 40.508 40.800 0.009 0.000 1.028 109 D HN 0.480 nan 8.370 nan 0.000 0.446 110 R N 0.000 120.506 120.500 0.011 0.000 2.786 110 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 110 R CA 0.000 56.106 56.100 0.010 0.000 0.921 110 R CB 0.000 30.306 30.300 0.010 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535