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 2v08_1_A DATA FIRST_RESID 3 DATA SEQUENCE DLATGAKVFS ANCAACHAGG INLVNAEKTL KKEALEKFGM NSIVAITTQV DATA SEQUENCE TNGKAGMPAF KGRLTDDQIA AVAAYVLDQA EKGW 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.311 176.300 0.018 0.000 2.045 3 D CA 0.000 54.005 54.000 0.008 0.000 0.868 3 D CB 0.000 40.801 40.800 0.002 0.000 0.688 4 L N 0.487 121.729 121.223 0.032 0.000 2.156 4 L HA 0.052 4.405 4.340 0.021 0.000 0.208 4 L C 2.668 179.555 176.870 0.029 0.000 1.095 4 L CA 1.518 56.407 54.840 0.081 0.000 0.770 4 L CB -0.516 41.600 42.059 0.094 0.000 0.914 4 L HN 0.630 nan 8.230 nan 0.000 0.439 5 A N -0.223 122.595 122.820 -0.003 0.000 1.855 5 A HA -0.231 4.101 4.320 0.021 0.000 0.215 5 A C 2.465 180.008 177.584 -0.069 0.000 1.191 5 A CA 2.344 54.361 52.037 -0.034 0.000 0.613 5 A CB -0.980 18.010 19.000 -0.017 0.000 0.829 5 A HN 0.345 nan 8.150 nan 0.000 0.442 6 T N -0.711 113.814 114.554 -0.048 0.000 2.746 6 T HA -0.051 4.312 4.350 0.021 0.000 0.267 6 T C 1.895 176.541 174.700 -0.091 0.000 1.039 6 T CA 2.222 64.290 62.100 -0.053 0.000 1.142 6 T CB -0.769 68.082 68.868 -0.027 0.000 0.866 6 T HN 0.507 nan 8.240 nan 0.000 0.444 7 G N 0.618 109.364 108.800 -0.090 0.000 2.513 7 G HA2 -0.151 3.822 3.960 0.021 0.000 0.219 7 G HA3 -0.151 3.822 3.960 0.021 0.000 0.219 7 G C 1.920 176.538 174.900 -0.471 0.000 1.160 7 G CA 1.194 46.214 45.100 -0.133 0.000 0.767 7 G HN 0.715 nan 8.290 nan 0.000 0.571 8 A N 0.286 122.710 122.820 -0.660 0.000 1.930 8 A HA 0.061 4.393 4.320 0.021 0.000 0.217 8 A C 2.219 179.577 177.584 -0.377 0.000 1.175 8 A CA 2.087 53.553 52.037 -0.952 0.000 0.627 8 A CB -0.347 18.367 19.000 -0.476 0.000 0.815 8 A HN 0.426 nan 8.150 nan 0.000 0.443 9 K N -0.327 119.951 120.400 -0.203 0.000 2.031 9 K HA -0.048 4.284 4.320 0.021 0.000 0.205 9 K C 1.825 178.387 176.600 -0.063 0.000 1.049 9 K CA 1.384 57.617 56.287 -0.089 0.000 0.939 9 K CB -0.252 32.212 32.500 -0.060 0.000 0.717 9 K HN 0.183 nan 8.250 nan 0.000 0.438 10 V N 1.211 121.080 119.914 -0.075 0.000 2.282 10 V HA -0.264 3.869 4.120 0.021 0.000 0.249 10 V C 2.078 178.147 176.094 -0.042 0.000 1.057 10 V CA 2.064 64.332 62.300 -0.055 0.000 1.032 10 V CB -0.580 31.210 31.823 -0.056 0.000 0.645 10 V HN 0.334 nan 8.190 nan 0.000 0.447 11 F N 0.724 120.572 119.950 -0.170 0.000 2.095 11 F HA -0.225 4.313 4.527 0.019 0.000 0.298 11 F C 2.805 178.601 175.800 -0.007 0.000 1.104 11 F CA 1.948 59.910 58.000 -0.063 0.000 1.232 11 F CB -0.379 38.612 39.000 -0.015 0.000 0.987 11 F HN 0.114 nan 8.300 nan 0.000 0.475 12 S N -0.242 115.558 115.700 0.167 0.000 2.370 12 S HA -0.202 4.280 4.470 0.021 0.000 0.226 12 S C 2.136 176.744 174.600 0.014 0.000 1.033 12 S CA 1.334 59.606 58.200 0.119 0.000 1.011 12 S CB -0.662 62.593 63.200 0.091 0.000 0.852 12 S HN 0.471 nan 8.310 nan 0.000 0.457 13 A N 0.840 123.652 122.820 -0.013 0.000 2.021 13 A HA 0.174 4.507 4.320 0.021 0.000 0.216 13 A C 1.828 179.398 177.584 -0.023 0.000 1.163 13 A CA 0.909 52.939 52.037 -0.012 0.000 0.676 13 A CB -0.163 18.835 19.000 -0.003 0.000 0.818 13 A HN 0.675 nan 8.150 nan 0.000 0.453 14 N N -2.052 116.599 118.700 -0.081 0.000 2.239 14 N HA 0.063 4.816 4.740 0.021 0.000 0.208 14 N C 0.548 175.974 175.510 -0.140 0.000 1.200 14 N CA 0.823 53.843 53.050 -0.049 0.000 0.895 14 N CB 0.778 39.231 38.487 -0.057 0.000 1.085 14 N HN 0.478 nan 8.380 nan 0.000 0.500 15 C N -0.239 118.826 119.300 -0.392 0.000 3.637 15 C HA 0.416 4.889 4.460 0.021 0.000 0.439 15 C C 2.533 177.189 174.990 -0.557 0.000 1.443 15 C CA -0.245 58.427 59.018 -0.576 0.000 2.037 15 C CB -0.233 26.779 27.740 -1.213 0.000 2.957 15 C HN 0.356 nan 8.230 nan 0.000 0.669 16 A N 1.481 124.013 122.820 -0.480 0.000 2.019 16 A HA 0.170 4.502 4.320 0.021 0.000 0.219 16 A C 2.297 179.846 177.584 -0.058 0.000 1.164 16 A CA 1.868 53.837 52.037 -0.113 0.000 0.644 16 A CB -0.653 18.400 19.000 0.088 0.000 0.805 16 A HN 0.582 nan 8.150 nan 0.000 0.449 17 A N -1.178 121.591 122.820 -0.085 0.000 1.917 17 A HA -0.220 4.112 4.320 0.021 0.000 0.219 17 A C 2.127 179.651 177.584 -0.100 0.000 1.182 17 A CA 1.987 53.984 52.037 -0.065 0.000 0.633 17 A CB -0.945 18.023 19.000 -0.054 0.000 0.819 17 A HN 0.632 nan 8.150 nan 0.000 0.448 18 C N -2.759 116.438 119.300 -0.171 0.000 3.019 18 C HA 0.287 4.759 4.460 0.021 0.000 0.295 18 C C 1.237 175.987 174.990 -0.399 0.000 1.256 18 C CA -0.174 58.664 59.018 -0.300 0.000 1.706 18 C CB -0.732 26.749 27.740 -0.431 0.000 2.153 18 C HN 0.648 nan 8.230 nan 0.000 0.618 19 H N 0.562 119.587 119.070 -0.076 0.000 2.510 19 H HA 0.394 4.961 4.556 0.019 0.000 0.266 19 H C 0.707 176.031 175.328 -0.007 0.000 1.146 19 H CA 0.038 56.060 56.048 -0.043 0.000 0.993 19 H CB -0.093 29.694 29.762 0.043 0.000 1.727 19 H HN 0.340 nan 8.280 nan 0.000 0.590 20 A N 0.485 123.351 122.820 0.078 0.000 2.548 20 A HA 0.365 4.697 4.320 0.021 0.000 0.247 20 A C 1.561 179.139 177.584 -0.011 0.000 1.067 20 A CA 0.955 53.057 52.037 0.108 0.000 0.757 20 A CB -0.363 18.675 19.000 0.064 0.000 0.996 20 A HN 0.655 nan 8.150 nan 0.000 0.504 21 G N 1.268 110.057 108.800 -0.019 0.000 2.155 21 G HA2 0.128 4.101 3.960 0.021 0.000 0.257 21 G HA3 0.128 4.101 3.960 0.021 0.000 0.257 21 G C 1.618 176.139 174.900 -0.631 0.000 0.983 21 G CA 1.063 46.083 45.100 -0.134 0.000 0.676 21 G HN 2.860 nan 8.290 nan 0.000 0.528 22 G N -0.988 107.098 108.800 -1.191 0.000 2.175 22 G HA2 -0.127 3.845 3.960 0.021 0.000 0.244 22 G HA3 -0.127 3.845 3.960 0.021 0.000 0.244 22 G C 0.732 175.303 174.900 -0.548 0.000 0.982 22 G CA 0.777 44.917 45.100 -1.599 0.000 0.641 22 G HN 2.124 nan 8.290 nan 0.000 0.527 23 I N -2.405 118.003 120.570 -0.270 0.000 3.432 23 I HA 0.709 4.892 4.170 0.021 0.000 0.291 23 I C 0.082 176.230 176.117 0.051 0.000 1.127 23 I CA -0.856 60.391 61.300 -0.089 0.000 0.962 23 I CB 1.123 39.082 38.000 -0.068 0.000 1.550 23 I HN 0.020 nan 8.210 nan 0.000 0.736 24 N N 1.968 120.680 118.700 0.021 0.000 2.549 24 N HA 0.320 5.073 4.740 0.021 0.000 0.281 24 N C -0.081 175.381 175.510 -0.080 0.000 1.084 24 N CA -0.478 52.561 53.050 -0.019 0.000 0.862 24 N CB 1.624 40.146 38.487 0.058 0.000 1.333 24 N HN 0.834 nan 8.380 nan 0.000 0.523 25 L N 2.083 123.224 121.223 -0.138 0.000 2.217 25 L HA -0.020 4.332 4.340 0.021 0.000 0.211 25 L C 1.516 178.333 176.870 -0.088 0.000 1.107 25 L CA 0.862 55.642 54.840 -0.100 0.000 0.783 25 L CB 0.254 42.246 42.059 -0.112 0.000 0.919 25 L HN 0.367 nan 8.230 nan 0.000 0.442 26 V N -1.505 118.343 119.914 -0.110 0.000 2.575 26 V HA 0.025 4.157 4.120 0.021 0.000 0.242 26 V C 0.707 176.764 176.094 -0.061 0.000 1.045 26 V CA 0.703 62.953 62.300 -0.084 0.000 1.065 26 V CB -0.123 31.642 31.823 -0.097 0.000 0.717 26 V HN 0.356 nan 8.190 nan 0.000 0.467 27 N N 0.038 118.701 118.700 -0.062 0.000 2.664 27 N HA 0.401 5.154 4.740 0.021 0.000 0.257 27 N C 0.584 176.069 175.510 -0.042 0.000 1.108 27 N CA 0.459 53.477 53.050 -0.053 0.000 0.822 27 N CB 1.665 40.110 38.487 -0.071 0.000 1.199 27 N HN 0.150 nan 8.380 nan 0.000 0.529 28 A N 2.897 125.705 122.820 -0.021 0.000 1.940 28 A HA -0.168 4.165 4.320 0.021 0.000 0.219 28 A C 1.554 179.152 177.584 0.023 0.000 1.176 28 A CA 1.627 53.663 52.037 -0.002 0.000 0.631 28 A CB -0.179 18.824 19.000 0.005 0.000 0.814 28 A HN 0.698 nan 8.150 nan 0.000 0.446 29 E N -0.114 120.111 120.200 0.041 0.000 2.274 29 E HA -0.029 4.333 4.350 0.021 0.000 0.194 29 E C 0.796 177.474 176.600 0.130 0.000 0.996 29 E CA 0.757 57.234 56.400 0.128 0.000 0.840 29 E CB -0.079 29.762 29.700 0.235 0.000 0.772 29 E HN 0.505 nan 8.360 nan 0.000 0.491 30 K N 2.011 122.364 120.400 -0.078 0.000 3.006 30 K HA 0.061 4.393 4.320 0.021 0.000 0.262 30 K C -0.086 176.516 176.600 0.003 0.000 1.289 30 K CA -0.100 56.063 56.287 -0.207 0.000 1.245 30 K CB -0.102 32.157 32.500 -0.400 0.000 1.614 30 K HN 0.173 nan 8.250 nan 0.000 0.322 31 T N -2.753 111.848 114.554 0.079 0.000 2.726 31 T HA 0.129 4.492 4.350 0.021 0.000 0.294 31 T C 1.021 175.756 174.700 0.059 0.000 1.013 31 T CA -0.511 61.629 62.100 0.067 0.000 0.996 31 T CB 0.607 69.503 68.868 0.047 0.000 1.016 31 T HN 0.242 nan 8.240 nan 0.000 0.529 32 L N -0.177 121.043 121.223 -0.005 0.000 2.700 32 L HA 0.247 4.600 4.340 0.021 0.000 0.234 32 L C 1.092 178.134 176.870 0.287 0.000 1.156 32 L CA -0.343 54.555 54.840 0.096 0.000 0.946 32 L CB -0.344 41.745 42.059 0.049 0.000 1.216 32 L HN 0.553 nan 8.230 nan 0.000 0.493 33 K N 1.140 121.642 120.400 0.170 0.000 2.258 33 K HA 0.014 4.346 4.320 0.021 0.000 0.264 33 K C 0.962 177.667 176.600 0.175 0.000 1.007 33 K CA -0.178 56.242 56.287 0.221 0.000 0.941 33 K CB 1.455 34.030 32.500 0.126 0.000 0.966 33 K HN -0.051 nan 8.250 nan 0.000 0.480 34 K N 2.180 122.662 120.400 0.136 0.000 2.057 34 K HA -0.201 4.131 4.320 0.021 0.000 0.207 34 K C 1.205 177.844 176.600 0.065 0.000 1.049 34 K CA 1.810 58.143 56.287 0.077 0.000 0.931 34 K CB 0.181 32.701 32.500 0.032 0.000 0.714 34 K HN 0.449 nan 8.250 nan 0.000 0.440 35 E N 0.252 120.488 120.200 0.060 0.000 2.110 35 E HA -0.140 4.222 4.350 0.021 0.000 0.193 35 E C 1.791 178.416 176.600 0.042 0.000 0.988 35 E CA 1.372 57.793 56.400 0.036 0.000 0.804 35 E CB -0.161 29.555 29.700 0.026 0.000 0.745 35 E HN 0.412 nan 8.360 nan 0.000 0.458 36 A N 0.479 123.358 122.820 0.099 0.000 1.929 36 A HA -0.055 4.278 4.320 0.021 0.000 0.216 36 A C 2.135 179.865 177.584 0.243 0.000 1.176 36 A CA 0.733 52.880 52.037 0.183 0.000 0.628 36 A CB -0.496 18.668 19.000 0.273 0.000 0.816 36 A HN 0.167 nan 8.150 nan 0.000 0.444 37 L N -0.610 120.719 121.223 0.177 0.000 2.083 37 L HA -0.220 4.133 4.340 0.021 0.000 0.209 37 L C 2.557 179.495 176.870 0.112 0.000 1.083 37 L CA 1.665 56.599 54.840 0.156 0.000 0.752 37 L CB -0.524 41.602 42.059 0.112 0.000 0.899 37 L HN 0.485 nan 8.230 nan 0.000 0.433 38 E N 0.014 120.252 120.200 0.062 0.000 2.072 38 E HA -0.255 4.107 4.350 0.021 0.000 0.191 38 E C 2.136 178.727 176.600 -0.016 0.000 0.985 38 E CA 1.094 57.507 56.400 0.021 0.000 0.801 38 E CB 0.009 29.710 29.700 0.002 0.000 0.750 38 E HN 0.334 nan 8.360 nan 0.000 0.452 39 K N 0.290 120.644 120.400 -0.075 0.000 2.148 39 K HA -0.099 4.234 4.320 0.021 0.000 0.204 39 K C 1.003 177.403 176.600 -0.334 0.000 1.050 39 K CA 1.064 57.197 56.287 -0.256 0.000 0.942 39 K CB 0.046 32.291 32.500 -0.425 0.000 0.724 39 K HN 0.033 nan 8.250 nan 0.000 0.446 40 F N 0.317 120.280 119.950 0.022 0.000 2.664 40 F HA 0.317 4.857 4.527 0.022 0.000 0.303 40 F C 1.059 176.872 175.800 0.022 0.000 1.092 40 F CA 0.268 58.282 58.000 0.023 0.000 1.305 40 F CB 0.905 39.922 39.000 0.029 0.000 1.054 40 F HN 0.234 nan 8.300 nan 0.000 0.565 41 G N 0.676 109.557 108.800 0.135 0.000 2.246 41 G HA2 -0.285 3.688 3.960 0.021 0.000 0.273 41 G HA3 -0.285 3.688 3.960 0.021 0.000 0.273 41 G C 0.706 175.664 174.900 0.098 0.000 1.055 41 G CA 0.281 45.436 45.100 0.091 0.000 0.851 41 G HN 0.182 nan 8.290 nan 0.000 0.500 42 M N 0.580 120.250 119.600 0.116 0.000 2.405 42 M HA 0.144 4.637 4.480 0.021 0.000 0.292 42 M C 1.199 177.542 176.300 0.072 0.000 1.111 42 M CA -0.007 55.350 55.300 0.095 0.000 0.979 42 M CB -0.061 32.606 32.600 0.111 0.000 1.426 42 M HN 0.465 nan 8.290 nan 0.000 0.509 43 N N 1.368 120.104 118.700 0.060 0.000 2.652 43 N HA 0.036 4.788 4.740 0.021 0.000 0.259 43 N C -0.441 175.083 175.510 0.024 0.000 1.240 43 N CA 0.064 53.137 53.050 0.039 0.000 0.951 43 N CB -0.232 38.274 38.487 0.031 0.000 1.281 43 N HN 0.198 nan 8.380 nan 0.000 0.507 44 S N -1.660 114.056 115.700 0.027 0.000 2.556 44 S HA 0.468 4.951 4.470 0.021 0.000 0.271 44 S C 0.676 175.288 174.600 0.021 0.000 1.135 44 S CA -0.862 57.349 58.200 0.019 0.000 0.858 44 S CB 0.722 63.934 63.200 0.020 0.000 1.114 44 S HN -0.102 nan 8.310 nan 0.000 0.468 45 I N 1.872 122.451 120.570 0.015 0.000 2.163 45 I HA -0.127 4.056 4.170 0.021 0.000 0.243 45 I C 2.621 178.752 176.117 0.023 0.000 1.085 45 I CA 1.646 62.957 61.300 0.018 0.000 1.347 45 I CB -0.374 37.634 38.000 0.012 0.000 1.044 45 I HN 0.692 nan 8.210 nan 0.000 0.408 46 V N 0.286 120.213 119.914 0.022 0.000 2.358 46 V HA -0.244 3.889 4.120 0.021 0.000 0.246 46 V C 2.573 178.686 176.094 0.031 0.000 1.047 46 V CA 1.907 64.222 62.300 0.025 0.000 1.035 46 V CB -0.591 31.245 31.823 0.022 0.000 0.658 46 V HN 0.425 nan 8.190 nan 0.000 0.452 47 A N 0.186 123.026 122.820 0.033 0.000 1.883 47 A HA -0.200 4.133 4.320 0.021 0.000 0.217 47 A C 2.131 179.741 177.584 0.044 0.000 1.186 47 A CA 2.445 54.506 52.037 0.040 0.000 0.624 47 A CB -0.680 18.347 19.000 0.045 0.000 0.822 47 A HN 0.619 nan 8.150 nan 0.000 0.444 48 I N 0.031 120.626 120.570 0.042 0.000 2.233 48 I HA -0.214 3.969 4.170 0.021 0.000 0.243 48 I C 2.898 179.041 176.117 0.043 0.000 1.093 48 I CA 1.754 63.081 61.300 0.044 0.000 1.380 48 I CB -0.773 37.254 38.000 0.045 0.000 1.067 48 I HN 0.555 nan 8.210 nan 0.000 0.413 49 T N -1.892 112.685 114.554 0.038 0.000 2.720 49 T HA -0.196 4.167 4.350 0.021 0.000 0.268 49 T C 1.841 176.570 174.700 0.047 0.000 1.037 49 T CA 2.084 64.207 62.100 0.038 0.000 1.144 49 T CB -1.004 67.884 68.868 0.032 0.000 0.864 49 T HN 0.233 nan 8.240 nan 0.000 0.444 50 T N 1.534 116.115 114.554 0.045 0.000 2.708 50 T HA -0.123 4.239 4.350 0.021 0.000 0.266 50 T C 2.071 176.806 174.700 0.059 0.000 1.037 50 T CA 1.673 63.802 62.100 0.048 0.000 1.146 50 T CB -0.462 68.430 68.868 0.040 0.000 0.865 50 T HN 0.564 nan 8.240 nan 0.000 0.435 51 Q N 0.301 120.137 119.800 0.060 0.000 2.050 51 Q HA -0.101 4.251 4.340 0.021 0.000 0.202 51 Q C 2.351 178.417 176.000 0.109 0.000 0.980 51 Q CA 1.296 57.143 55.803 0.073 0.000 0.840 51 Q CB -0.255 28.521 28.738 0.064 0.000 0.898 51 Q HN 0.323 nan 8.270 nan 0.000 0.424 52 V N 0.320 120.296 119.914 0.103 0.000 2.287 52 V HA -0.304 3.828 4.120 0.021 0.000 0.248 52 V C 2.233 178.465 176.094 0.230 0.000 1.053 52 V CA 2.233 64.623 62.300 0.149 0.000 1.027 52 V CB -0.946 30.888 31.823 0.018 0.000 0.646 52 V HN 0.512 nan 8.190 nan 0.000 0.447 53 T N 0.543 115.182 114.554 0.141 0.000 2.684 53 T HA -0.160 4.203 4.350 0.021 0.000 0.267 53 T C 1.649 176.414 174.700 0.108 0.000 1.036 53 T CA 1.842 64.018 62.100 0.126 0.000 1.148 53 T CB -0.277 68.638 68.868 0.079 0.000 0.863 53 T HN 0.466 nan 8.240 nan 0.000 0.436 54 N N 0.202 118.953 118.700 0.086 0.000 2.368 54 N HA 0.266 5.018 4.740 0.021 0.000 0.178 54 N C 1.052 176.590 175.510 0.048 0.000 1.076 54 N CA 0.736 53.818 53.050 0.054 0.000 0.889 54 N CB 0.494 39.005 38.487 0.041 0.000 1.040 54 N HN 0.541 nan 8.380 nan 0.000 0.463 55 G N 1.217 110.063 108.800 0.077 0.000 2.795 55 G HA2 -0.205 3.767 3.960 0.021 0.000 0.664 55 G HA3 -0.205 3.767 3.960 0.021 0.000 0.664 55 G C -0.734 174.192 174.900 0.044 0.000 1.381 55 G CA -0.430 44.709 45.100 0.065 0.000 0.853 55 G HN 0.339 nan 8.290 nan 0.000 0.545 56 K N -0.133 120.288 120.400 0.035 0.000 2.587 56 K HA 0.645 4.977 4.320 0.021 0.000 0.256 56 K C 0.750 177.353 176.600 0.005 0.000 0.974 56 K CA 0.449 56.746 56.287 0.018 0.000 0.855 56 K CB 0.961 33.472 32.500 0.019 0.000 1.292 56 K HN 2.689 nan 8.250 nan 0.000 0.444 57 A N 2.632 125.449 122.820 -0.005 0.000 5.308 57 A HA -0.307 4.025 4.320 0.021 0.000 0.321 57 A C 1.299 178.873 177.584 -0.018 0.000 1.849 57 A CA 1.638 53.666 52.037 -0.013 0.000 0.713 57 A CB -2.203 16.785 19.000 -0.019 0.000 1.360 57 A HN 1.193 nan 8.150 nan 0.000 0.384 58 G N -0.789 107.997 108.800 -0.022 0.000 2.679 58 G HA2 0.283 4.256 3.960 0.021 0.000 0.212 58 G HA3 0.283 4.256 3.960 0.021 0.000 0.212 58 G C 0.712 175.601 174.900 -0.019 0.000 1.137 58 G CA 1.250 46.333 45.100 -0.028 0.000 0.787 58 G HN 1.055 nan 8.290 nan 0.000 0.534 59 M N 1.847 121.452 119.600 0.008 0.000 2.120 59 M HA 0.377 4.870 4.480 0.021 0.000 0.354 59 M C -2.385 173.936 176.300 0.035 0.000 1.287 59 M CA -2.113 53.220 55.300 0.055 0.000 1.103 59 M CB 1.646 34.314 32.600 0.113 0.000 1.623 59 M HN -0.211 nan 8.290 nan 0.000 0.471 60 P HA 0.142 nan 4.420 nan 0.000 0.269 60 P C -1.370 175.841 177.300 -0.148 0.000 1.215 60 P CA -0.273 62.723 63.100 -0.173 0.000 0.780 60 P CB 0.464 31.915 31.700 -0.415 0.000 0.898 61 A N 1.692 124.402 122.820 -0.183 0.000 2.366 61 A HA 0.338 4.671 4.320 0.021 0.000 0.272 61 A C -0.039 177.398 177.584 -0.244 0.000 1.135 61 A CA -0.127 51.861 52.037 -0.081 0.000 0.804 61 A CB -0.662 18.305 19.000 -0.055 0.000 1.064 61 A HN 0.496 nan 8.150 nan 0.000 0.499 62 F N 0.880 120.833 119.950 0.006 0.000 2.678 62 F HA 0.219 4.749 4.527 0.005 0.000 0.305 62 F C 1.132 176.935 175.800 0.006 0.000 1.090 62 F CA -0.051 57.952 58.000 0.005 0.000 1.272 62 F CB 0.133 39.138 39.000 0.008 0.000 1.060 62 F HN 0.566 nan 8.300 nan 0.000 0.576 63 K N 0.513 120.984 120.400 0.120 0.000 2.524 63 K HA 0.261 4.594 4.320 0.021 0.000 0.279 63 K C 1.412 178.040 176.600 0.047 0.000 0.993 63 K CA 1.276 57.608 56.287 0.074 0.000 1.030 63 K CB 0.096 32.622 32.500 0.045 0.000 0.891 63 K HN 0.359 nan 8.250 nan 0.000 0.488 64 G N 3.656 112.484 108.800 0.047 0.000 2.220 64 G HA2 -0.357 3.616 3.960 0.021 0.000 0.269 64 G HA3 -0.357 3.616 3.960 0.021 0.000 0.269 64 G C 0.937 175.860 174.900 0.037 0.000 0.977 64 G CA 0.830 45.950 45.100 0.032 0.000 0.634 64 G HN 0.707 nan 8.290 nan 0.000 0.539 65 R N -0.952 119.586 120.500 0.065 0.000 2.167 65 R HA 0.423 4.776 4.340 0.021 0.000 0.201 65 R C 0.933 177.299 176.300 0.110 0.000 1.024 65 R CA 0.311 56.459 56.100 0.080 0.000 1.053 65 R CB 0.365 30.717 30.300 0.087 0.000 0.987 65 R HN 0.383 nan 8.270 nan 0.000 0.493 66 L N 1.669 122.975 121.223 0.138 0.000 2.346 66 L HA 0.288 4.641 4.340 0.021 0.000 0.274 66 L C 0.425 177.336 176.870 0.069 0.000 1.007 66 L CA -0.829 54.072 54.840 0.100 0.000 0.818 66 L CB 2.097 44.218 42.059 0.103 0.000 1.284 66 L HN 0.116 nan 8.230 nan 0.000 0.424 67 T N -3.036 111.544 114.554 0.043 0.000 2.813 67 T HA 0.006 4.369 4.350 0.021 0.000 0.297 67 T C 1.058 175.777 174.700 0.032 0.000 1.036 67 T CA -0.295 61.825 62.100 0.033 0.000 1.044 67 T CB 0.741 69.622 68.868 0.023 0.000 0.993 67 T HN 0.788 nan 8.240 nan 0.000 0.535 68 D N 0.635 121.052 120.400 0.028 0.000 2.144 68 D HA -0.184 4.469 4.640 0.021 0.000 0.199 68 D C 0.994 177.306 176.300 0.020 0.000 0.984 68 D CA 1.197 55.213 54.000 0.027 0.000 0.834 68 D CB -0.338 40.476 40.800 0.023 0.000 0.955 68 D HN 0.573 nan 8.370 nan 0.000 0.465 69 D N 0.963 121.372 120.400 0.016 0.000 2.144 69 D HA -0.134 4.519 4.640 0.021 0.000 0.199 69 D C 2.292 178.597 176.300 0.009 0.000 0.984 69 D CA 0.806 54.813 54.000 0.012 0.000 0.834 69 D CB -0.299 40.506 40.800 0.009 0.000 0.955 69 D HN 0.426 nan 8.370 nan 0.000 0.465 70 Q N -0.031 119.774 119.800 0.008 0.000 2.084 70 Q HA -0.067 4.286 4.340 0.021 0.000 0.202 70 Q C 2.429 178.426 176.000 -0.005 0.000 0.978 70 Q CA 0.724 56.527 55.803 -0.000 0.000 0.844 70 Q CB 0.046 28.784 28.738 0.001 0.000 0.898 70 Q HN 0.335 nan 8.270 nan 0.000 0.426 71 I N 0.273 120.844 120.570 0.002 0.000 2.202 71 I HA -0.264 3.918 4.170 0.021 0.000 0.242 71 I C 2.415 178.540 176.117 0.013 0.000 1.091 71 I CA 0.853 62.152 61.300 -0.002 0.000 1.368 71 I CB -0.430 37.581 38.000 0.018 0.000 1.058 71 I HN 0.163 nan 8.210 nan 0.000 0.410 72 A N 0.899 123.730 122.820 0.017 0.000 1.892 72 A HA -0.270 4.063 4.320 0.021 0.000 0.218 72 A C 2.520 180.119 177.584 0.025 0.000 1.188 72 A CA 2.308 54.357 52.037 0.020 0.000 0.631 72 A CB -0.961 18.049 19.000 0.016 0.000 0.822 72 A HN 0.460 nan 8.150 nan 0.000 0.447 73 A N -1.173 121.660 122.820 0.021 0.000 1.930 73 A HA 0.052 4.384 4.320 0.021 0.000 0.217 73 A C 2.320 179.939 177.584 0.058 0.000 1.175 73 A CA 1.649 53.702 52.037 0.027 0.000 0.627 73 A CB -0.960 18.045 19.000 0.008 0.000 0.815 73 A HN 0.658 nan 8.150 nan 0.000 0.443 74 V N -0.236 119.711 119.914 0.056 0.000 2.358 74 V HA -0.134 3.999 4.120 0.021 0.000 0.246 74 V C 2.849 179.041 176.094 0.163 0.000 1.047 74 V CA 2.035 64.409 62.300 0.123 0.000 1.035 74 V CB -0.678 31.191 31.823 0.077 0.000 0.658 74 V HN 0.597 nan 8.190 nan 0.000 0.452 75 A N -0.040 122.833 122.820 0.089 0.000 1.883 75 A HA -0.161 4.171 4.320 0.021 0.000 0.217 75 A C 2.435 180.050 177.584 0.051 0.000 1.186 75 A CA 2.401 54.480 52.037 0.069 0.000 0.624 75 A CB -1.095 17.931 19.000 0.042 0.000 0.822 75 A HN 0.773 nan 8.150 nan 0.000 0.444 76 A N -1.502 121.346 122.820 0.046 0.000 1.883 76 A HA -0.153 4.180 4.320 0.021 0.000 0.217 76 A C 2.173 179.758 177.584 0.001 0.000 1.186 76 A CA 1.805 53.852 52.037 0.017 0.000 0.624 76 A CB -0.908 18.105 19.000 0.022 0.000 0.822 76 A HN 0.800 nan 8.150 nan 0.000 0.444 77 Y N 0.663 120.908 120.300 -0.091 0.000 2.145 77 Y HA -0.197 4.366 4.550 0.022 0.000 0.286 77 Y C 2.334 178.060 175.900 -0.289 0.000 1.145 77 Y CA 1.931 59.929 58.100 -0.169 0.000 1.148 77 Y CB -0.473 37.916 38.460 -0.118 0.000 0.981 77 Y HN 0.063 nan 8.280 nan 0.000 0.507 78 V N 0.747 120.574 119.914 -0.145 0.000 2.252 78 V HA -0.380 3.752 4.120 0.021 0.000 0.249 78 V C 2.524 178.442 176.094 -0.294 0.000 1.056 78 V CA 2.329 64.513 62.300 -0.193 0.000 1.022 78 V CB -0.938 30.960 31.823 0.125 0.000 0.641 78 V HN 0.482 nan 8.190 nan 0.000 0.445 79 L N -0.136 120.987 121.223 -0.166 0.000 2.042 79 L HA -0.241 4.112 4.340 0.021 0.000 0.210 79 L C 2.373 179.086 176.870 -0.262 0.000 1.076 79 L CA 2.213 56.960 54.840 -0.156 0.000 0.749 79 L CB -0.693 41.318 42.059 -0.080 0.000 0.893 79 L HN 0.439 nan 8.230 nan 0.000 0.432 80 D N -0.978 119.229 120.400 -0.320 0.000 2.097 80 D HA -0.214 4.438 4.640 0.021 0.000 0.195 80 D C 2.272 178.240 176.300 -0.554 0.000 0.989 80 D CA 1.089 54.873 54.000 -0.359 0.000 0.827 80 D CB 0.155 40.774 40.800 -0.302 0.000 0.966 80 D HN 0.124 nan 8.370 nan 0.000 0.456 81 Q N 0.131 119.362 119.800 -0.948 0.000 2.084 81 Q HA -0.100 4.252 4.340 0.021 0.000 0.202 81 Q C 2.276 177.537 176.000 -1.230 0.000 0.978 81 Q CA 1.407 56.379 55.803 -1.385 0.000 0.844 81 Q CB -0.866 26.333 28.738 -2.565 0.000 0.898 81 Q HN 0.418 nan 8.270 nan 0.000 0.426 82 A N 1.417 123.689 122.820 -0.912 0.000 1.917 82 A HA -0.216 4.116 4.320 0.021 0.000 0.219 82 A C 2.010 179.472 177.584 -0.204 0.000 1.182 82 A CA 1.627 53.475 52.037 -0.316 0.000 0.633 82 A CB -0.335 18.625 19.000 -0.066 0.000 0.819 82 A HN 0.239 nan 8.150 nan 0.000 0.448 83 E N -0.032 120.026 120.200 -0.237 0.000 2.106 83 E HA -0.137 4.226 4.350 0.021 0.000 0.192 83 E C 1.851 178.357 176.600 -0.156 0.000 0.984 83 E CA 1.278 57.583 56.400 -0.158 0.000 0.806 83 E CB -0.259 29.351 29.700 -0.150 0.000 0.750 83 E HN 0.683 nan 8.360 nan 0.000 0.458 84 K N -0.813 119.449 120.400 -0.230 0.000 2.365 84 K HA 0.059 4.392 4.320 0.021 0.000 0.197 84 K C 0.898 177.421 176.600 -0.129 0.000 1.042 84 K CA 0.616 56.794 56.287 -0.182 0.000 0.987 84 K CB 0.465 32.827 32.500 -0.229 0.000 0.779 84 K HN 0.220 nan 8.250 nan 0.000 0.484 85 G N 0.641 109.363 108.800 -0.130 0.000 2.145 85 G HA2 -0.182 3.791 3.960 0.021 0.000 0.176 85 G HA3 -0.182 3.791 3.960 0.021 0.000 0.176 85 G C -0.493 174.483 174.900 0.128 0.000 1.013 85 G CA -0.481 44.624 45.100 0.009 0.000 0.689 85 G HN 0.217 nan 8.290 nan 0.000 0.506 86 W N 0.000 121.236 121.300 -0.107 0.000 2.388 86 W HA 0.000 4.671 4.660 0.018 0.000 0.303 86 W CA 0.000 57.276 57.345 -0.115 0.000 1.226 86 W CB 0.000 29.402 29.460 -0.097 0.000 1.126 86 W HN 0.000 nan 8.180 nan 0.000 0.535