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 2v49_1_Y DATA FIRST_RESID 2 DATA SEQUENCE RVKMHVKKGD TVLVASGKYK GRVGKVKEVL PKKYAVIVEG VNIVKKAVRV DATA SEQUENCE SPKYPQGGFI EKEAPLHASK VRPICPACGK PTRVRKKFLE NGKKIRVCAK DATA SEQUENCE C 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.284 176.300 -0.027 0.000 0.893 2 R CA 0.000 56.091 56.100 -0.016 0.000 0.921 2 R CB 0.000 30.290 30.300 -0.018 0.000 0.687 3 V N 2.388 122.291 119.914 -0.020 0.000 1.963 3 V HA -0.426 3.694 4.120 -0.000 0.000 0.089 3 V C 1.524 177.585 176.094 -0.056 0.000 0.495 3 V CA 2.486 64.769 62.300 -0.030 0.000 1.412 3 V CB -1.247 30.555 31.823 -0.035 0.000 1.645 3 V HN 0.759 nan 8.190 nan 0.000 0.889 4 K N -0.393 119.967 120.400 -0.067 0.000 2.476 4 K HA 0.254 4.574 4.320 -0.000 0.000 0.196 4 K C 0.607 177.130 176.600 -0.128 0.000 1.025 4 K CA -0.195 56.016 56.287 -0.127 0.000 1.138 4 K CB 0.116 32.541 32.500 -0.126 0.000 0.860 4 K HN 0.427 nan 8.250 nan 0.000 0.515 5 M N 3.156 122.753 119.600 -0.005 0.000 2.252 5 M HA 0.038 4.518 4.480 -0.000 0.000 0.329 5 M C 0.440 176.911 176.300 0.285 0.000 1.101 5 M CA 0.652 56.047 55.300 0.158 0.000 1.117 5 M CB -0.402 32.267 32.600 0.116 0.000 1.563 5 M HN 0.430 nan 8.290 nan 0.000 0.445 6 H N 0.401 119.536 119.070 0.108 0.000 3.480 6 H HA 0.565 5.121 4.556 -0.000 0.000 0.302 6 H C 0.126 175.519 175.328 0.108 0.000 1.623 6 H CA -0.488 55.662 56.048 0.170 0.000 1.183 6 H CB -0.806 29.167 29.762 0.352 0.000 1.766 6 H HN 0.322 nan 8.280 nan 0.000 0.726 7 V N 0.180 120.046 119.914 -0.081 0.000 3.426 7 V HA 0.188 4.308 4.120 -0.000 0.000 0.136 7 V C 0.631 176.546 176.094 -0.298 0.000 0.973 7 V CA 0.021 62.225 62.300 -0.159 0.000 1.351 7 V CB -1.105 30.681 31.823 -0.061 0.000 0.996 7 V HN 0.666 nan 8.190 nan 0.000 0.373 8 K N 1.655 121.931 120.400 -0.207 0.000 2.170 8 K HA 0.286 4.606 4.320 -0.000 0.000 0.241 8 K C 0.053 176.542 176.600 -0.185 0.000 1.071 8 K CA 0.366 56.556 56.287 -0.161 0.000 0.822 8 K CB -0.150 32.295 32.500 -0.092 0.000 1.097 8 K HN 0.942 nan 8.250 nan 0.000 0.522 9 K N -2.500 117.844 120.400 -0.095 0.000 2.128 9 K HA 0.441 4.761 4.320 -0.000 0.000 0.254 9 K C -0.189 176.395 176.600 -0.028 0.000 0.872 9 K CA -0.917 55.338 56.287 -0.053 0.000 0.733 9 K CB 0.126 32.603 32.500 -0.038 0.000 1.521 9 K HN 0.471 nan 8.250 nan 0.000 0.406 10 G N 1.194 109.987 108.800 -0.012 0.000 2.526 10 G HA2 0.324 4.284 3.960 -0.000 0.000 0.293 10 G HA3 0.324 4.284 3.960 -0.000 0.000 0.293 10 G C -0.704 174.190 174.900 -0.011 0.000 0.882 10 G CA 1.058 46.153 45.100 -0.008 0.000 1.656 10 G HN 0.739 nan 8.290 nan 0.000 0.474 11 D N -0.816 119.575 120.400 -0.015 0.000 4.216 11 D HA 0.123 4.763 4.640 -0.000 0.000 0.363 11 D C -0.502 175.790 176.300 -0.014 0.000 1.625 11 D CA -0.642 53.350 54.000 -0.013 0.000 0.968 11 D CB 0.012 40.803 40.800 -0.015 0.000 1.502 11 D HN 0.025 nan 8.370 nan 0.000 0.617 12 T N 0.348 114.894 114.554 -0.013 0.000 2.761 12 T HA 0.575 4.925 4.350 -0.000 0.000 0.296 12 T C -0.313 174.379 174.700 -0.014 0.000 0.934 12 T CA -0.311 61.783 62.100 -0.011 0.000 1.091 12 T CB 0.645 69.508 68.868 -0.007 0.000 0.896 12 T HN 0.380 nan 8.240 nan 0.000 0.515 13 V N 3.874 123.780 119.914 -0.013 0.000 3.040 13 V HA 0.721 4.841 4.120 -0.000 0.000 0.312 13 V C -0.580 175.510 176.094 -0.006 0.000 1.115 13 V CA -1.103 61.188 62.300 -0.014 0.000 0.998 13 V CB 2.102 33.913 31.823 -0.021 0.000 1.042 13 V HN 0.672 nan 8.190 nan 0.000 0.433 14 L N 1.931 123.151 121.223 -0.004 0.000 2.309 14 L HA 0.920 5.260 4.340 -0.000 0.000 0.261 14 L C -0.412 176.464 176.870 0.010 0.000 1.021 14 L CA -0.185 54.658 54.840 0.006 0.000 0.823 14 L CB 2.264 44.326 42.059 0.006 0.000 1.366 14 L HN 0.492 nan 8.230 nan 0.000 0.423 15 V N 0.528 120.456 119.914 0.024 0.000 3.369 15 V HA 0.957 5.077 4.120 -0.000 0.000 0.301 15 V C 0.287 176.399 176.094 0.029 0.000 1.184 15 V CA -0.062 62.258 62.300 0.034 0.000 1.013 15 V CB 1.056 32.924 31.823 0.074 0.000 1.230 15 V HN 1.089 nan 8.190 nan 0.000 0.464 16 A N -0.559 122.282 122.820 0.034 0.000 2.355 16 A HA 0.309 4.629 4.320 -0.000 0.000 0.222 16 A C 0.701 178.298 177.584 0.021 0.000 2.875 16 A CA 0.443 52.493 52.037 0.021 0.000 1.652 16 A CB -1.073 17.932 19.000 0.009 0.000 0.208 16 A HN 1.024 nan 8.150 nan 0.000 0.616 17 S N -0.422 115.305 115.700 0.044 0.000 2.380 17 S HA 0.727 5.197 4.470 -0.000 0.000 0.168 17 S C 1.360 175.987 174.600 0.045 0.000 1.296 17 S CA 0.866 59.095 58.200 0.048 0.000 2.072 17 S CB -0.282 62.971 63.200 0.088 0.000 0.456 17 S HN 1.418 nan 8.310 nan 0.000 0.388 18 G N 0.145 108.986 108.800 0.069 0.000 2.477 18 G HA2 0.228 4.187 3.960 -0.000 0.000 0.197 18 G HA3 0.228 4.187 3.960 -0.000 0.000 0.197 18 G C 0.753 175.650 174.900 -0.006 0.000 1.860 18 G CA -0.079 45.039 45.100 0.031 0.000 0.714 18 G HN 0.568 nan 8.290 nan 0.000 0.782 19 K N -0.371 120.020 120.400 -0.014 0.000 2.589 19 K HA -0.052 4.268 4.320 -0.000 0.000 0.195 19 K C 0.212 176.388 176.600 -0.706 0.000 1.042 19 K CA 0.984 57.106 56.287 -0.274 0.000 0.940 19 K CB -0.154 32.217 32.500 -0.214 0.000 0.776 19 K HN 0.506 nan 8.250 nan 0.000 0.487 20 Y N -0.826 119.475 120.300 0.002 0.000 2.825 20 Y HA 0.166 4.716 4.550 -0.000 0.000 0.259 20 Y C -0.485 175.414 175.900 -0.001 0.000 1.113 20 Y CA -0.993 57.108 58.100 0.001 0.000 1.241 20 Y CB 0.449 38.910 38.460 0.003 0.000 1.331 20 Y HN -0.200 nan 8.280 nan 0.000 0.570 21 K N 2.248 122.687 120.400 0.065 0.000 2.320 21 K HA 0.289 4.609 4.320 -0.000 0.000 0.269 21 K C 0.506 177.126 176.600 0.034 0.000 1.182 21 K CA 1.446 57.758 56.287 0.041 0.000 1.190 21 K CB -0.890 31.617 32.500 0.010 0.000 0.850 21 K HN 0.523 nan 8.250 nan 0.000 0.467 22 G N 3.474 112.302 108.800 0.045 0.000 3.399 22 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.685 22 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.685 22 G C -0.997 173.932 174.900 0.048 0.000 0.952 22 G CA -0.256 44.865 45.100 0.035 0.000 0.793 22 G HN 0.749 nan 8.290 nan 0.000 0.492 23 R N -0.012 120.516 120.500 0.047 0.000 3.791 23 R HA 0.275 4.615 4.340 -0.000 0.000 0.261 23 R C -0.619 175.704 176.300 0.038 0.000 0.979 23 R CA -0.926 55.205 56.100 0.052 0.000 1.020 23 R CB 0.842 31.198 30.300 0.093 0.000 1.256 23 R HN 0.693 nan 8.270 nan 0.000 0.563 24 V N 1.475 121.407 119.914 0.029 0.000 2.498 24 V HA 0.686 4.806 4.120 -0.000 0.000 0.279 24 V C 0.654 176.758 176.094 0.017 0.000 1.048 24 V CA -0.005 62.306 62.300 0.018 0.000 0.967 24 V CB 1.453 33.284 31.823 0.014 0.000 0.988 24 V HN 0.855 nan 8.190 nan 0.000 0.473 25 G N 3.222 112.026 108.800 0.007 0.000 2.591 25 G HA2 0.523 4.483 3.960 -0.000 0.000 0.306 25 G HA3 0.523 4.483 3.960 -0.000 0.000 0.306 25 G C -0.698 174.198 174.900 -0.007 0.000 1.334 25 G CA -0.651 44.448 45.100 -0.001 0.000 0.981 25 G HN 0.659 nan 8.290 nan 0.000 0.491 26 K N 0.471 120.866 120.400 -0.008 0.000 2.545 26 K HA 0.332 4.652 4.320 -0.000 0.000 0.269 26 K C 0.707 177.299 176.600 -0.013 0.000 1.071 26 K CA -0.509 55.773 56.287 -0.008 0.000 0.919 26 K CB 0.199 32.695 32.500 -0.007 0.000 1.169 26 K HN 0.202 nan 8.250 nan 0.000 0.493 27 V N 1.707 121.614 119.914 -0.012 0.000 2.901 27 V HA -0.103 4.017 4.120 -0.000 0.000 0.307 27 V C 0.747 176.830 176.094 -0.019 0.000 1.084 27 V CA 0.680 62.971 62.300 -0.014 0.000 1.184 27 V CB 0.706 32.523 31.823 -0.010 0.000 0.941 27 V HN 0.790 nan 8.190 nan 0.000 0.493 28 K N 1.409 121.796 120.400 -0.022 0.000 2.397 28 K HA 0.329 4.649 4.320 -0.000 0.000 0.202 28 K C -0.029 176.558 176.600 -0.022 0.000 1.022 28 K CA -0.297 55.973 56.287 -0.028 0.000 1.141 28 K CB 0.052 32.532 32.500 -0.034 0.000 0.857 28 K HN 0.510 nan 8.250 nan 0.000 0.514 29 E N 0.817 121.009 120.200 -0.012 0.000 2.446 29 E HA -0.180 4.170 4.350 -0.000 0.000 0.162 29 E C -0.486 176.115 176.600 0.001 0.000 1.797 29 E CA 0.531 56.928 56.400 -0.004 0.000 0.619 29 E CB -1.464 28.230 29.700 -0.009 0.000 1.050 29 E HN 0.210 nan 8.360 nan 0.000 0.321 30 V N 3.707 123.633 119.914 0.021 0.000 2.953 30 V HA -0.203 3.917 4.120 -0.000 0.000 0.304 30 V C 1.877 177.990 176.094 0.030 0.000 1.138 30 V CA 0.363 62.693 62.300 0.050 0.000 1.266 30 V CB 0.358 32.253 31.823 0.119 0.000 0.923 30 V HN 0.569 nan 8.190 nan 0.000 0.505 31 L N 6.895 128.130 121.223 0.019 0.000 1.899 31 L HA 0.035 4.375 4.340 -0.000 0.000 0.220 31 L C -0.006 176.866 176.870 0.004 0.000 1.091 31 L CA 2.536 57.374 54.840 -0.004 0.000 0.781 31 L CB -1.779 40.264 42.059 -0.025 0.000 0.886 31 L HN 0.679 nan 8.230 nan 0.000 0.430 32 P HA 0.030 nan 4.420 nan 0.000 0.281 32 P C 1.262 178.556 177.300 -0.009 0.000 1.291 32 P CA 0.259 63.347 63.100 -0.020 0.000 0.906 32 P CB 0.598 32.232 31.700 -0.110 0.000 1.388 33 K N 2.133 122.521 120.400 -0.019 0.000 1.990 33 K HA -0.203 4.117 4.320 -0.000 0.000 0.225 33 K C 1.834 178.429 176.600 -0.008 0.000 1.053 33 K CA 2.263 58.538 56.287 -0.021 0.000 0.982 33 K CB -0.320 32.169 32.500 -0.018 0.000 0.734 33 K HN -0.069 nan 8.250 nan 0.000 0.448 34 K N -1.122 119.275 120.400 -0.005 0.000 2.360 34 K HA -0.173 4.147 4.320 -0.000 0.000 0.201 34 K C -0.052 176.567 176.600 0.031 0.000 1.046 34 K CA 0.907 57.191 56.287 -0.005 0.000 0.945 34 K CB -0.166 32.319 32.500 -0.025 0.000 0.750 34 K HN 0.428 nan 8.250 nan 0.000 0.464 35 Y N -1.358 118.843 120.300 -0.165 0.000 3.535 35 Y HA -0.296 4.254 4.550 -0.000 0.000 0.220 35 Y C -0.804 174.926 175.900 -0.284 0.000 1.477 35 Y CA 0.064 58.036 58.100 -0.212 0.000 1.658 35 Y CB -1.680 36.644 38.460 -0.226 0.000 1.552 35 Y HN 0.104 nan 8.280 nan 0.000 0.596 36 A N -0.488 122.179 122.820 -0.255 0.000 2.443 36 A HA 0.939 5.259 4.320 -0.000 0.000 0.278 36 A C 0.455 177.954 177.584 -0.142 0.000 1.252 36 A CA -0.144 51.733 52.037 -0.266 0.000 0.816 36 A CB 1.024 19.924 19.000 -0.167 0.000 1.369 36 A HN 0.986 nan 8.150 nan 0.000 0.446 37 V N -2.889 116.965 119.914 -0.101 0.000 4.590 37 V HA 0.649 4.769 4.120 -0.000 0.000 0.180 37 V C 1.137 177.200 176.094 -0.051 0.000 1.032 37 V CA 0.722 62.986 62.300 -0.061 0.000 1.463 37 V CB -0.228 31.561 31.823 -0.058 0.000 2.093 37 V HN 1.074 nan 8.190 nan 0.000 0.413 38 I N -2.977 117.558 120.570 -0.060 0.000 4.820 38 I HA -0.070 4.100 4.170 -0.000 0.000 0.248 38 I C 1.154 177.222 176.117 -0.081 0.000 0.902 38 I CA 0.644 61.905 61.300 -0.066 0.000 1.606 38 I CB -0.233 37.740 38.000 -0.046 0.000 2.550 38 I HN 0.468 nan 8.210 nan 0.000 0.737 39 V N 0.757 120.634 119.914 -0.062 0.000 0.688 39 V HA -0.409 3.711 4.120 -0.000 0.000 0.092 39 V C 0.595 176.653 176.094 -0.059 0.000 0.827 39 V CA 2.291 64.556 62.300 -0.059 0.000 3.108 39 V CB -1.046 30.734 31.823 -0.072 0.000 0.219 39 V HN 0.677 nan 8.190 nan 0.000 0.146 40 E N -0.134 120.016 120.200 -0.082 0.000 2.694 40 E HA 0.248 4.598 4.350 -0.000 0.000 0.142 40 E C 0.626 177.160 176.600 -0.111 0.000 0.861 40 E CA 0.836 57.195 56.400 -0.068 0.000 1.387 40 E CB 0.489 30.174 29.700 -0.025 0.000 0.989 40 E HN 0.802 nan 8.360 nan 0.000 0.462 41 G N 0.744 109.392 108.800 -0.254 0.000 2.542 41 G HA2 0.099 4.059 3.960 -0.000 0.000 0.211 41 G HA3 0.099 4.059 3.960 -0.000 0.000 0.211 41 G C 0.488 174.719 174.900 -1.114 0.000 1.702 41 G CA 0.137 44.853 45.100 -0.641 0.000 0.935 41 G HN 0.007 nan 8.290 nan 0.000 0.509 42 V N 1.835 120.944 119.914 -1.341 0.000 2.557 42 V HA 0.104 4.224 4.120 -0.000 0.000 0.301 42 V C 0.193 176.140 176.094 -0.245 0.000 1.026 42 V CA 0.813 62.695 62.300 -0.697 0.000 1.137 42 V CB 0.781 32.414 31.823 -0.316 0.000 0.917 42 V HN 0.552 nan 8.190 nan 0.000 0.484 43 N N 2.582 121.250 118.700 -0.054 0.000 2.217 43 N HA 0.348 5.088 4.740 -0.000 0.000 0.239 43 N C 0.157 175.693 175.510 0.043 0.000 1.330 43 N CA -0.365 52.682 53.050 -0.005 0.000 0.838 43 N CB 0.213 38.706 38.487 0.011 0.000 1.287 43 N HN 0.622 nan 8.380 nan 0.000 0.498 44 I N 0.903 121.510 120.570 0.062 0.000 3.311 44 I HA -0.246 3.924 4.170 -0.000 0.000 0.326 44 I C 0.029 176.189 176.117 0.071 0.000 1.162 44 I CA 1.003 62.346 61.300 0.073 0.000 1.458 44 I CB 0.331 38.371 38.000 0.066 0.000 1.274 44 I HN -0.184 nan 8.210 nan 0.000 0.546 45 V N 6.017 125.985 119.914 0.091 0.000 2.495 45 V HA 0.341 4.461 4.120 -0.000 0.000 0.298 45 V C 0.206 176.360 176.094 0.100 0.000 1.031 45 V CA -0.568 61.805 62.300 0.122 0.000 0.871 45 V CB 1.715 33.656 31.823 0.195 0.000 0.988 45 V HN 0.776 nan 8.190 nan 0.000 0.432 46 K N 3.419 123.846 120.400 0.044 0.000 2.401 46 K HA 0.777 5.097 4.320 -0.000 0.000 0.255 46 K C -0.986 175.496 176.600 -0.196 0.000 1.062 46 K CA -1.119 55.148 56.287 -0.034 0.000 0.999 46 K CB 1.247 33.718 32.500 -0.048 0.000 1.415 46 K HN 0.197 nan 8.250 nan 0.000 0.576 47 K N 0.491 120.698 120.400 -0.322 0.000 3.122 47 K HA 0.336 4.656 4.320 -0.000 0.000 0.193 47 K C -1.076 175.215 176.600 -0.515 0.000 1.141 47 K CA -0.228 55.624 56.287 -0.725 0.000 0.975 47 K CB 1.143 33.291 32.500 -0.585 0.000 1.173 47 K HN 0.687 nan 8.250 nan 0.000 0.546 48 A N 0.508 123.109 122.820 -0.366 0.000 2.566 48 A HA 0.133 4.453 4.320 -0.000 0.000 0.245 48 A C 0.837 178.320 177.584 -0.169 0.000 1.056 48 A CA 0.227 52.143 52.037 -0.201 0.000 0.757 48 A CB 0.124 19.056 19.000 -0.114 0.000 0.979 48 A HN 0.293 nan 8.150 nan 0.000 0.508 49 V N 2.703 122.548 119.914 -0.114 0.000 3.305 49 V HA 0.259 4.379 4.120 -0.000 0.000 0.247 49 V C 0.541 176.599 176.094 -0.060 0.000 1.426 49 V CA 0.604 62.860 62.300 -0.073 0.000 1.162 49 V CB -0.753 31.029 31.823 -0.068 0.000 0.961 49 V HN 1.078 nan 8.190 nan 0.000 0.449 50 R N -1.318 119.142 120.500 -0.067 0.000 3.120 50 R HA -0.121 4.219 4.340 -0.000 0.000 0.381 50 R C 0.366 176.630 176.300 -0.060 0.000 1.157 50 R CA 0.344 56.405 56.100 -0.065 0.000 1.130 50 R CB -0.823 29.430 30.300 -0.079 0.000 2.812 50 R HN 0.013 nan 8.270 nan 0.000 0.588 51 V N 0.283 120.164 119.914 -0.055 0.000 2.427 51 V HA -0.133 3.987 4.120 -0.000 0.000 0.248 51 V C 1.103 177.166 176.094 -0.050 0.000 1.051 51 V CA 2.177 64.448 62.300 -0.047 0.000 1.048 51 V CB -0.293 31.505 31.823 -0.041 0.000 0.666 51 V HN 0.813 nan 8.190 nan 0.000 0.456 52 S N -0.971 114.691 115.700 -0.063 0.000 2.440 52 S HA 0.405 4.875 4.470 -0.000 0.000 0.142 52 S C -2.751 171.785 174.600 -0.107 0.000 1.578 52 S CA -1.054 57.104 58.200 -0.070 0.000 1.260 52 S CB 0.491 63.655 63.200 -0.060 0.000 1.407 52 S HN 0.288 nan 8.310 nan 0.000 0.392 53 P HA 0.133 nan 4.420 nan 0.000 0.257 53 P C -0.133 177.021 177.300 -0.243 0.000 1.269 53 P CA 0.085 63.080 63.100 -0.176 0.000 1.122 53 P CB 0.079 31.715 31.700 -0.107 0.000 1.285 54 K N 4.384 124.549 120.400 -0.392 0.000 2.355 54 K HA 0.104 4.423 4.320 -0.000 0.000 0.270 54 K C -0.332 175.896 176.600 -0.619 0.000 1.003 54 K CA -0.396 55.653 56.287 -0.397 0.000 0.957 54 K CB 0.071 32.338 32.500 -0.390 0.000 0.939 54 K HN 0.457 nan 8.250 nan 0.000 0.482 55 Y N -0.614 119.688 120.300 0.002 0.000 2.557 55 Y HA -0.283 4.267 4.550 -0.000 0.000 0.045 55 Y C -2.349 173.554 175.900 0.006 0.000 1.743 55 Y CA -0.655 57.448 58.100 0.005 0.000 1.381 55 Y CB -2.370 36.093 38.460 0.005 0.000 2.027 55 Y HN 0.824 nan 8.280 nan 0.000 0.263 56 P HA -0.299 nan 4.420 nan 0.000 0.283 56 P C 0.301 177.663 177.300 0.102 0.000 1.671 56 P CA 2.005 65.177 63.100 0.121 0.000 1.549 56 P CB 0.137 31.910 31.700 0.122 0.000 0.494 57 Q N -1.109 118.753 119.800 0.104 0.000 2.500 57 Q HA 0.351 4.691 4.340 -0.000 0.000 0.215 57 Q C 1.542 177.607 176.000 0.108 0.000 1.062 57 Q CA 0.379 56.232 55.803 0.083 0.000 0.996 57 Q CB -0.032 28.760 28.738 0.090 0.000 1.239 57 Q HN 0.557 nan 8.270 nan 0.000 0.578 58 G N -0.651 108.187 108.800 0.064 0.000 2.726 58 G HA2 0.421 4.380 3.960 -0.000 0.000 0.221 58 G HA3 0.421 4.380 3.960 -0.000 0.000 0.221 58 G C -0.075 174.876 174.900 0.087 0.000 1.327 58 G CA 0.485 45.627 45.100 0.071 0.000 0.884 58 G HN 0.666 nan 8.290 nan 0.000 0.581 59 G N -1.925 106.907 108.800 0.053 0.000 2.759 59 G HA2 0.494 4.454 3.960 -0.000 0.000 0.297 59 G HA3 0.494 4.454 3.960 -0.000 0.000 0.297 59 G C -1.020 173.945 174.900 0.107 0.000 1.434 59 G CA -0.395 44.757 45.100 0.086 0.000 0.980 59 G HN 0.195 nan 8.290 nan 0.000 0.531 60 F N 0.736 120.699 119.950 0.022 0.000 2.835 60 F HA 0.279 4.806 4.527 -0.000 0.000 0.341 60 F C 1.857 177.668 175.800 0.017 0.000 0.940 60 F CA -0.207 57.804 58.000 0.018 0.000 1.125 60 F CB 0.637 39.647 39.000 0.018 0.000 0.974 60 F HN 0.379 nan 8.300 nan 0.000 0.601 61 I N 0.594 121.308 120.570 0.240 0.000 2.676 61 I HA -0.132 4.038 4.170 -0.000 0.000 0.259 61 I C 0.233 176.423 176.117 0.122 0.000 1.194 61 I CA 0.717 62.092 61.300 0.125 0.000 1.473 61 I CB -0.344 37.695 38.000 0.066 0.000 1.096 61 I HN 0.179 nan 8.210 nan 0.000 0.443 62 E N 0.495 120.771 120.200 0.126 0.000 8.995 62 E HA -0.132 4.218 4.350 -0.000 0.000 0.298 62 E C -0.401 176.231 176.600 0.054 0.000 1.447 62 E CA 0.740 57.191 56.400 0.086 0.000 2.523 62 E CB -0.254 29.502 29.700 0.094 0.000 1.154 62 E HN 0.234 nan 8.360 nan 0.000 0.427 63 K N 0.160 120.582 120.400 0.036 0.000 2.250 63 K HA 0.489 4.809 4.320 -0.000 0.000 0.261 63 K C -0.594 176.007 176.600 0.001 0.000 1.047 63 K CA -1.064 55.234 56.287 0.018 0.000 0.884 63 K CB 0.772 33.279 32.500 0.013 0.000 1.476 63 K HN 0.371 nan 8.250 nan 0.000 0.445 64 E N 0.502 120.692 120.200 -0.017 0.000 2.533 64 E HA 0.078 4.428 4.350 -0.000 0.000 0.269 64 E C -0.704 175.869 176.600 -0.044 0.000 1.234 64 E CA 0.591 56.964 56.400 -0.046 0.000 1.086 64 E CB 0.220 29.889 29.700 -0.052 0.000 1.016 64 E HN 0.531 nan 8.360 nan 0.000 0.479 65 A N 1.923 124.700 122.820 -0.072 0.000 2.457 65 A HA 0.475 4.795 4.320 -0.000 0.000 0.283 65 A C -1.989 175.557 177.584 -0.063 0.000 1.166 65 A CA -1.451 50.552 52.037 -0.055 0.000 0.740 65 A CB 0.878 19.848 19.000 -0.051 0.000 1.181 65 A HN 0.395 nan 8.150 nan 0.000 0.446 66 P HA -0.279 nan 4.420 nan 0.000 0.231 66 P C 0.480 177.748 177.300 -0.054 0.000 0.982 66 P CA 2.381 65.454 63.100 -0.045 0.000 1.072 66 P CB -0.305 31.375 31.700 -0.033 0.000 0.706 67 L N -3.313 117.885 121.223 -0.042 0.000 2.826 67 L HA -0.194 4.146 4.340 -0.000 0.000 0.520 67 L C 0.025 176.891 176.870 -0.008 0.000 1.002 67 L CA 0.421 55.245 54.840 -0.025 0.000 1.275 67 L CB -1.593 40.424 42.059 -0.070 0.000 1.319 67 L HN 0.349 nan 8.230 nan 0.000 0.648 68 H N 4.564 123.595 119.070 -0.064 0.000 2.983 68 H HA 0.339 4.895 4.556 -0.000 0.000 0.361 68 H C 0.581 175.813 175.328 -0.159 0.000 1.145 68 H CA 0.952 56.941 56.048 -0.099 0.000 1.404 68 H CB 0.895 30.625 29.762 -0.053 0.000 1.356 68 H HN 0.850 nan 8.280 nan 0.000 0.612 69 A N 3.447 126.291 122.820 0.041 0.000 3.159 69 A HA 0.240 4.560 4.320 -0.000 0.000 0.301 69 A C 1.119 178.705 177.584 0.003 0.000 1.271 69 A CA 0.357 52.334 52.037 -0.101 0.000 0.998 69 A CB -0.000 18.758 19.000 -0.403 0.000 1.101 69 A HN 0.588 nan 8.150 nan 0.000 0.610 70 S N -0.805 114.957 115.700 0.103 0.000 2.691 70 S HA 0.115 4.585 4.470 -0.000 0.000 0.258 70 S C 1.299 175.872 174.600 -0.045 0.000 1.078 70 S CA 0.229 58.417 58.200 -0.020 0.000 1.000 70 S CB 0.035 63.127 63.200 -0.180 0.000 0.942 70 S HN 0.534 nan 8.310 nan 0.000 0.521 71 K N 1.792 122.161 120.400 -0.051 0.000 2.444 71 K HA 0.202 4.522 4.320 -0.000 0.000 0.193 71 K C 0.076 176.672 176.600 -0.006 0.000 1.024 71 K CA 0.079 56.348 56.287 -0.029 0.000 1.077 71 K CB 0.622 33.108 32.500 -0.023 0.000 0.833 71 K HN 0.318 nan 8.250 nan 0.000 0.517 72 V N 0.067 119.976 119.914 -0.008 0.000 2.617 72 V HA 0.444 4.564 4.120 -0.000 0.000 0.298 72 V C 0.088 176.177 176.094 -0.008 0.000 1.048 72 V CA -1.120 61.176 62.300 -0.008 0.000 0.964 72 V CB 1.462 33.274 31.823 -0.019 0.000 1.004 72 V HN 0.064 nan 8.190 nan 0.000 0.466 73 R N 3.025 123.521 120.500 -0.007 0.000 2.744 73 R HA 0.470 4.810 4.340 -0.000 0.000 0.279 73 R C -2.308 173.985 176.300 -0.011 0.000 0.977 73 R CA -1.824 54.272 56.100 -0.007 0.000 0.906 73 R CB 2.800 33.099 30.300 -0.001 0.000 1.197 73 R HN 0.489 nan 8.270 nan 0.000 0.463 74 P HA -0.096 nan 4.420 nan 0.000 0.204 74 P C 0.225 177.519 177.300 -0.010 0.000 1.012 74 P CA 0.657 63.748 63.100 -0.016 0.000 0.835 74 P CB 0.530 32.221 31.700 -0.015 0.000 0.603 75 I N -3.720 116.846 120.570 -0.007 0.000 4.448 75 I HA -0.142 4.028 4.170 -0.000 0.000 0.310 75 I C -0.559 175.556 176.117 -0.003 0.000 2.849 75 I CA -0.246 61.052 61.300 -0.004 0.000 1.289 75 I CB -0.949 37.050 38.000 -0.002 0.000 2.976 75 I HN 0.612 nan 8.210 nan 0.000 0.636 76 C N 4.611 123.910 119.300 -0.002 0.000 3.230 76 C HA 0.364 4.824 4.460 -0.000 0.000 0.359 76 C C -2.435 172.555 174.990 -0.000 0.000 2.377 76 C CA -0.174 58.843 59.018 -0.001 0.000 1.124 76 C CB 1.307 29.046 27.740 -0.001 0.000 2.697 76 C HN 0.658 nan 8.230 nan 0.000 0.403 77 P HA 0.379 nan 4.420 nan 0.000 0.248 77 P C -0.082 177.219 177.300 0.001 0.000 1.550 77 P CA 2.077 65.177 63.100 0.000 0.000 1.252 77 P CB -0.316 31.384 31.700 0.000 0.000 1.869 78 A N 0.227 123.047 122.820 0.001 0.000 3.643 78 A HA 0.065 4.385 4.320 -0.000 0.000 0.083 78 A C -0.372 177.213 177.584 0.002 0.000 1.301 78 A CA 0.121 52.159 52.037 0.001 0.000 1.285 78 A CB -0.777 18.224 19.000 0.001 0.000 1.070 78 A HN 0.435 nan 8.150 nan 0.000 0.497 79 C N -0.455 118.846 119.300 0.002 0.000 2.604 79 C HA 0.705 5.165 4.460 -0.000 0.000 0.416 79 C C 2.392 177.383 174.990 0.001 0.000 1.566 79 C CA 0.939 59.959 59.018 0.002 0.000 1.812 79 C CB 0.720 28.462 27.740 0.003 0.000 2.028 79 C HN 2.008 nan 8.230 nan 0.000 0.489 80 G N 0.056 108.857 108.800 0.001 0.000 2.587 80 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.217 80 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.217 80 G C 0.481 175.381 174.900 -0.000 0.000 1.240 80 G CA 1.367 46.467 45.100 -0.000 0.000 0.794 80 G HN 1.289 nan 8.290 nan 0.000 0.580 81 K N -0.854 119.547 120.400 0.002 0.000 7.330 81 K HA -0.134 4.186 4.320 -0.000 0.000 0.618 81 K C -2.625 173.976 176.600 0.003 0.000 2.584 81 K CA 0.076 56.365 56.287 0.003 0.000 1.988 81 K CB -0.686 31.815 32.500 0.002 0.000 2.207 81 K HN 0.175 nan 8.250 nan 0.000 0.233 82 P HA -0.007 nan 4.420 nan 0.000 0.271 82 P C -0.518 176.786 177.300 0.006 0.000 1.233 82 P CA -0.053 63.052 63.100 0.007 0.000 0.795 82 P CB 0.492 32.197 31.700 0.009 0.000 0.936 83 T N 0.762 115.321 114.554 0.007 0.000 2.949 83 T HA 0.702 5.051 4.350 -0.000 0.000 0.287 83 T C 0.039 174.745 174.700 0.009 0.000 1.034 83 T CA -0.675 61.429 62.100 0.005 0.000 1.018 83 T CB 1.528 70.398 68.868 0.002 0.000 1.135 83 T HN 0.337 nan 8.240 nan 0.000 0.532 84 R N -0.734 119.771 120.500 0.008 0.000 3.014 84 R HA 0.813 5.152 4.340 -0.000 0.000 0.262 84 R C -1.777 174.530 176.300 0.011 0.000 1.066 84 R CA -0.817 55.289 56.100 0.011 0.000 0.939 84 R CB 1.243 31.549 30.300 0.011 0.000 1.372 84 R HN 0.436 nan 8.270 nan 0.000 0.431 85 V N -0.239 119.683 119.914 0.013 0.000 3.178 85 V HA 0.538 4.658 4.120 -0.000 0.000 0.302 85 V C -0.316 175.789 176.094 0.019 0.000 1.262 85 V CA -0.916 61.393 62.300 0.015 0.000 1.030 85 V CB 2.161 33.992 31.823 0.014 0.000 1.074 85 V HN 0.789 nan 8.190 nan 0.000 0.438 86 R N 1.143 121.657 120.500 0.023 0.000 2.366 86 R HA 0.535 4.875 4.340 -0.000 0.000 0.113 86 R C 0.854 177.176 176.300 0.037 0.000 1.519 86 R CA 0.492 56.611 56.100 0.032 0.000 1.310 86 R CB 0.591 30.913 30.300 0.037 0.000 1.109 86 R HN 0.873 nan 8.270 nan 0.000 0.432 87 K N -1.772 118.659 120.400 0.052 0.000 2.803 87 K HA 0.154 4.474 4.320 -0.000 0.000 0.166 87 K C 0.029 176.678 176.600 0.083 0.000 1.975 87 K CA 0.243 56.564 56.287 0.055 0.000 1.390 87 K CB 0.587 33.126 32.500 0.065 0.000 2.217 87 K HN 0.225 nan 8.250 nan 0.000 0.591 88 K N -0.129 120.342 120.400 0.118 0.000 3.529 88 K HA -0.201 4.119 4.320 -0.000 0.000 0.313 88 K C -0.298 176.450 176.600 0.246 0.000 1.316 88 K CA 1.280 57.645 56.287 0.129 0.000 0.988 88 K CB -2.167 30.380 32.500 0.079 0.000 1.252 88 K HN 0.447 nan 8.250 nan 0.000 0.438 89 F N -1.614 118.337 119.950 0.002 0.000 2.937 89 F HA -0.240 4.287 4.527 -0.000 0.000 0.290 89 F C 0.616 176.417 175.800 0.002 0.000 0.802 89 F CA 1.345 59.346 58.000 0.002 0.000 1.336 89 F CB -1.130 37.871 39.000 0.002 0.000 1.438 89 F HN 0.260 nan 8.300 nan 0.000 0.469 90 L N -5.755 115.484 121.223 0.028 0.000 3.488 90 L HA 0.235 4.575 4.340 -0.000 0.000 0.396 90 L C 0.607 177.477 176.870 0.001 0.000 1.003 90 L CA -0.300 54.538 54.840 -0.004 0.000 1.799 90 L CB -0.381 41.699 42.059 0.036 0.000 2.581 90 L HN -0.121 nan 8.230 nan 0.000 0.537 91 E N 1.320 121.532 120.200 0.022 0.000 2.698 91 E HA 0.588 4.938 4.350 -0.000 0.000 0.185 91 E C -1.042 175.568 176.600 0.017 0.000 0.702 91 E CA -0.741 55.669 56.400 0.017 0.000 1.104 91 E CB 0.594 30.308 29.700 0.023 0.000 1.831 91 E HN 0.196 nan 8.360 nan 0.000 0.370 92 N N -1.215 117.495 118.700 0.018 0.000 2.777 92 N HA 0.473 5.213 4.740 -0.000 0.000 0.260 92 N C -1.662 173.858 175.510 0.016 0.000 1.113 92 N CA -0.112 52.948 53.050 0.017 0.000 0.996 92 N CB 1.948 40.442 38.487 0.011 0.000 1.584 92 N HN 0.515 nan 8.380 nan 0.000 0.573 93 G N 1.509 110.319 108.800 0.017 0.000 2.741 93 G HA2 0.400 4.360 3.960 -0.000 0.000 0.293 93 G HA3 0.400 4.360 3.960 -0.000 0.000 0.293 93 G C -0.818 174.089 174.900 0.012 0.000 1.457 93 G CA -0.888 44.220 45.100 0.014 0.000 1.098 93 G HN 0.520 nan 8.290 nan 0.000 0.536 94 K N 1.170 121.575 120.400 0.008 0.000 2.494 94 K HA 0.266 4.586 4.320 -0.000 0.000 0.273 94 K C -0.556 176.048 176.600 0.006 0.000 0.970 94 K CA 0.075 56.366 56.287 0.006 0.000 0.963 94 K CB 0.931 33.431 32.500 0.001 0.000 0.913 94 K HN 0.327 nan 8.250 nan 0.000 0.502 95 K N 2.499 122.903 120.400 0.007 0.000 2.615 95 K HA 0.221 4.541 4.320 -0.000 0.000 0.249 95 K C -0.026 176.577 176.600 0.005 0.000 0.977 95 K CA -0.596 55.694 56.287 0.006 0.000 0.833 95 K CB 1.093 33.598 32.500 0.009 0.000 1.208 95 K HN 0.687 nan 8.250 nan 0.000 0.443 96 I N 0.456 121.028 120.570 0.003 0.000 3.613 96 I HA -0.106 4.064 4.170 -0.000 0.000 0.261 96 I C 0.693 176.813 176.117 0.005 0.000 1.336 96 I CA -0.135 61.167 61.300 0.003 0.000 1.258 96 I CB -0.018 37.983 38.000 0.001 0.000 1.378 96 I HN 0.570 nan 8.210 nan 0.000 0.658 97 R N 1.932 122.435 120.500 0.005 0.000 2.309 97 R HA 0.387 4.727 4.340 -0.000 0.000 0.331 97 R C -0.486 175.817 176.300 0.005 0.000 1.116 97 R CA -0.402 55.701 56.100 0.005 0.000 0.970 97 R CB 0.216 30.520 30.300 0.006 0.000 1.024 97 R HN 0.553 nan 8.270 nan 0.000 0.472 98 V N 3.196 123.113 119.914 0.005 0.000 6.263 98 V HA -0.342 3.777 4.120 -0.000 0.000 0.332 98 V C 0.176 176.272 176.094 0.003 0.000 0.485 98 V CA 1.044 63.346 62.300 0.004 0.000 0.671 98 V CB -2.992 28.833 31.823 0.004 0.000 0.280 98 V HN 1.050 nan 8.190 nan 0.000 1.039 99 C N -1.589 117.714 119.300 0.004 0.000 3.919 99 C HA 0.938 5.398 4.460 -0.000 0.000 0.175 99 C C 0.505 175.496 174.990 0.003 0.000 4.161 99 C CA 0.579 59.598 59.018 0.003 0.000 1.299 99 C CB 0.851 28.593 27.740 0.002 0.000 3.855 99 C HN 2.068 nan 8.230 nan 0.000 0.468 100 A N 0.054 122.876 122.820 0.003 0.000 2.522 100 A HA 0.608 4.928 4.320 -0.000 0.000 0.291 100 A C -0.656 176.929 177.584 0.002 0.000 1.039 100 A CA 0.486 52.525 52.037 0.003 0.000 0.643 100 A CB 0.075 19.076 19.000 0.003 0.000 1.310 100 A HN 0.963 nan 8.150 nan 0.000 0.436 101 K N -1.715 118.687 120.400 0.003 0.000 2.517 101 K HA -0.013 4.307 4.320 -0.000 0.000 0.278 101 K C 0.144 176.744 176.600 -0.001 0.000 1.467 101 K CA 2.096 58.384 56.287 0.002 0.000 0.900 101 K CB -0.836 31.665 32.500 0.002 0.000 0.907 101 K HN 2.737 nan 8.250 nan 0.000 0.949 102 C N 0.000 119.298 119.300 -0.003 0.000 2.653 102 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 102 C CA 0.000 nan 59.018 nan 0.000 1.963 102 C CB 0.000 nan 27.740 nan 0.000 2.134 102 C HN 0.000 nan 8.230 nan 0.000 0.568