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 3mjq_1_A DATA FIRST_RESID 2 DATA SEQUENCE KNFLETIEDX ILIINREGRL LYANTAVPKK LGYTHEELXS XHILTITSAG DATA SEQUENCE KXAEGEKILA ELFAGKKESL PLSLEKKEGT SIPAKARIWQ GKWHNEPCLF DATA SEQUENCE AIIKDLS 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.654 176.600 0.091 0.000 0.988 2 K CA 0.000 56.290 56.287 0.005 0.000 0.838 2 K CB 0.000 32.529 32.500 0.049 0.000 1.064 3 N N -0.202 118.569 118.700 0.118 0.000 2.457 3 N HA 0.093 4.833 4.740 -0.000 0.000 0.180 3 N C 1.645 177.245 175.510 0.150 0.000 1.050 3 N CA 1.652 54.778 53.050 0.127 0.000 0.906 3 N CB -0.426 38.118 38.487 0.096 0.000 0.968 3 N HN 0.825 nan 8.380 nan 0.000 0.445 4 F N 1.532 121.501 119.950 0.030 0.000 1.997 4 F HA -0.085 4.442 4.527 -0.000 0.000 0.296 4 F C 2.186 178.025 175.800 0.065 0.000 1.160 4 F CA 1.589 59.607 58.000 0.031 0.000 1.176 4 F CB -0.625 38.377 39.000 0.005 0.000 0.964 4 F HN 0.185 nan 8.300 nan 0.000 0.484 5 L N 0.153 121.374 121.223 -0.003 0.000 2.085 5 L HA -0.326 4.014 4.340 -0.000 0.000 0.218 5 L C 2.395 179.255 176.870 -0.018 0.000 1.080 5 L CA 1.949 56.780 54.840 -0.015 0.000 0.776 5 L CB -1.129 41.070 42.059 0.234 0.000 0.891 5 L HN 0.267 nan 8.230 nan 0.000 0.437 6 E N 0.358 120.599 120.200 0.068 0.000 2.233 6 E HA -0.222 4.128 4.350 -0.000 0.000 0.199 6 E C 1.864 178.438 176.600 -0.044 0.000 1.004 6 E CA 1.762 58.195 56.400 0.055 0.000 0.819 6 E CB -0.176 29.569 29.700 0.075 0.000 0.738 6 E HN 0.599 nan 8.360 nan 0.000 0.478 7 T N -2.223 112.240 114.554 -0.151 0.000 3.219 7 T HA 0.197 4.547 4.350 -0.000 0.000 0.249 7 T C 0.698 175.277 174.700 -0.203 0.000 1.099 7 T CA -0.200 61.791 62.100 -0.182 0.000 0.988 7 T CB -0.332 68.401 68.868 -0.224 0.000 0.999 7 T HN 0.006 nan 8.240 nan 0.000 0.550 8 I N 1.845 122.307 120.570 -0.180 0.000 2.377 8 I HA 0.311 4.481 4.170 -0.000 0.000 0.293 8 I C 1.018 177.102 176.117 -0.056 0.000 0.987 8 I CA -0.966 60.259 61.300 -0.125 0.000 1.185 8 I CB 1.884 39.813 38.000 -0.118 0.000 1.341 8 I HN -0.026 nan 8.210 nan 0.000 0.455 9 E N 2.809 122.986 120.200 -0.039 0.000 2.204 9 E HA -0.090 4.260 4.350 -0.000 0.000 0.194 9 E C 0.076 176.668 176.600 -0.012 0.000 0.989 9 E CA 0.902 57.289 56.400 -0.021 0.000 0.824 9 E CB -0.099 29.592 29.700 -0.016 0.000 0.756 9 E HN 0.596 nan 8.360 nan 0.000 0.477 13 L N 5.987 127.244 121.223 0.057 0.000 2.371 13 L HA 0.677 5.017 4.340 -0.000 0.000 0.262 13 L C -1.313 175.649 176.870 0.153 0.000 1.006 13 L CA -0.891 53.987 54.840 0.063 0.000 0.818 13 L CB 2.726 44.762 42.059 -0.038 0.000 1.354 13 L HN 0.327 nan 8.230 nan 0.000 0.415 14 I N 2.883 123.542 120.570 0.147 0.000 2.418 14 I HA 0.449 4.619 4.170 -0.000 0.000 0.287 14 I C -0.708 175.367 176.117 -0.071 0.000 1.008 14 I CA -0.161 61.203 61.300 0.106 0.000 1.104 14 I CB 1.851 39.885 38.000 0.058 0.000 1.264 14 I HN 0.374 nan 8.210 nan 0.000 0.438 15 I N 4.126 124.671 120.570 -0.042 0.000 2.545 15 I HA 0.701 4.871 4.170 -0.000 0.000 0.292 15 I C -0.282 175.872 176.117 0.062 0.000 1.040 15 I CA -0.527 60.738 61.300 -0.058 0.000 1.068 15 I CB 1.683 39.645 38.000 -0.064 0.000 1.251 15 I HN 0.560 nan 8.210 nan 0.000 0.424 16 N N 4.035 122.760 118.700 0.042 0.000 2.366 16 N HA 0.281 5.021 4.740 -0.000 0.000 0.277 16 N C 0.804 176.451 175.510 0.228 0.000 1.275 16 N CA -0.463 52.670 53.050 0.139 0.000 0.964 16 N CB 0.325 38.812 38.487 0.001 0.000 1.167 16 N HN 0.739 nan 8.380 nan 0.000 0.568 17 R N -0.863 119.573 120.500 -0.106 0.000 2.127 17 R HA -0.060 4.280 4.340 -0.000 0.000 0.238 17 R C 1.088 177.204 176.300 -0.307 0.000 1.134 17 R CA 1.385 57.082 56.100 -0.672 0.000 0.975 17 R CB -0.111 29.839 30.300 -0.583 0.000 0.865 17 R HN 0.688 nan 8.270 nan 0.000 0.447 18 E N -1.329 118.792 120.200 -0.131 0.000 2.489 18 E HA 0.041 4.391 4.350 -0.000 0.000 0.193 18 E C 0.411 176.966 176.600 -0.074 0.000 1.057 18 E CA 0.556 56.925 56.400 -0.052 0.000 0.866 18 E CB 0.567 30.251 29.700 -0.027 0.000 0.916 18 E HN 0.610 nan 8.360 nan 0.000 0.500 19 G N 1.993 110.700 108.800 -0.154 0.000 2.132 19 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.234 19 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.234 19 G C 0.175 174.720 174.900 -0.591 0.000 0.989 19 G CA -0.149 44.683 45.100 -0.446 0.000 0.676 19 G HN -0.020 nan 8.290 nan 0.000 0.522 20 R N -0.651 119.666 120.500 -0.305 0.000 2.457 20 R HA 0.570 4.910 4.340 -0.000 0.000 0.284 20 R C 0.269 176.444 176.300 -0.207 0.000 1.024 20 R CA -1.356 54.602 56.100 -0.237 0.000 1.025 20 R CB 0.620 30.835 30.300 -0.141 0.000 1.063 20 R HN 0.122 nan 8.270 nan 0.000 0.493 21 L N 4.280 125.379 121.223 -0.206 0.000 2.401 21 L HA 0.053 4.393 4.340 -0.000 0.000 0.283 21 L C 1.215 177.932 176.870 -0.254 0.000 1.151 21 L CA 0.200 54.913 54.840 -0.211 0.000 0.942 21 L CB 0.031 41.964 42.059 -0.209 0.000 1.283 21 L HN 0.456 nan 8.230 nan 0.000 0.442 22 L N 3.598 124.618 121.223 -0.337 0.000 2.046 22 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 22 L C 0.228 176.811 176.870 -0.477 0.000 1.077 22 L CA 1.348 55.828 54.840 -0.601 0.000 0.747 22 L CB -0.931 40.503 42.059 -1.042 0.000 0.896 22 L HN 0.511 nan 8.230 nan 0.000 0.432 23 Y N -1.371 118.694 120.300 -0.392 0.000 2.562 23 Y HA 0.677 5.227 4.550 -0.000 0.000 0.345 23 Y C -1.011 174.879 175.900 -0.017 0.000 1.045 23 Y CA -1.111 56.921 58.100 -0.113 0.000 1.028 23 Y CB 1.540 40.011 38.460 0.019 0.000 1.297 23 Y HN -0.089 nan 8.280 nan 0.000 0.463 24 A N 3.926 126.128 122.820 -1.030 0.000 2.604 24 A HA 0.601 4.921 4.320 -0.000 0.000 0.295 24 A C -1.857 175.254 177.584 -0.789 0.000 1.067 24 A CA -0.885 50.747 52.037 -0.674 0.000 0.683 24 A CB 1.274 20.097 19.000 -0.296 0.000 1.281 24 A HN 0.882 nan 8.150 nan 0.000 0.407 25 N N -0.374 118.113 118.700 -0.355 0.000 2.432 25 N HA 0.401 5.141 4.740 -0.000 0.000 0.292 25 N C 0.723 176.203 175.510 -0.051 0.000 1.193 25 N CA 0.148 53.110 53.050 -0.146 0.000 0.878 25 N CB 0.916 39.417 38.487 0.023 0.000 1.252 25 N HN 0.476 nan 8.380 nan 0.000 0.520 26 T N -0.326 114.216 114.554 -0.021 0.000 2.751 26 T HA -0.282 4.068 4.350 -0.000 0.000 0.268 26 T C 1.648 176.347 174.700 -0.001 0.000 1.045 26 T CA 2.488 64.584 62.100 -0.007 0.000 1.142 26 T CB -0.709 68.155 68.868 -0.008 0.000 0.851 26 T HN 0.669 nan 8.240 nan 0.000 0.474 27 A N 0.173 122.989 122.820 -0.006 0.000 1.940 27 A HA -0.043 4.277 4.320 -0.000 0.000 0.219 27 A C 2.558 180.142 177.584 0.000 0.000 1.176 27 A CA 2.071 54.105 52.037 -0.004 0.000 0.631 27 A CB -0.898 18.099 19.000 -0.005 0.000 0.814 27 A HN 0.491 nan 8.150 nan 0.000 0.446 28 V N 0.174 120.086 119.914 -0.004 0.000 2.229 28 V HA -0.151 3.969 4.120 -0.000 0.000 0.243 28 V C 0.039 176.154 176.094 0.035 0.000 1.042 28 V CA 2.301 64.606 62.300 0.007 0.000 1.000 28 V CB -1.838 29.973 31.823 -0.019 0.000 0.637 28 V HN 0.330 nan 8.190 nan 0.000 0.446 29 P HA -0.221 nan 4.420 nan 0.000 0.214 29 P C 1.755 179.077 177.300 0.036 0.000 1.163 29 P CA 1.780 64.918 63.100 0.063 0.000 0.889 29 P CB -0.076 31.663 31.700 0.066 0.000 0.790 30 K N 0.084 120.495 120.400 0.019 0.000 2.015 30 K HA -0.239 4.081 4.320 -0.000 0.000 0.216 30 K C 1.905 178.503 176.600 -0.003 0.000 1.052 30 K CA 1.972 58.261 56.287 0.005 0.000 0.937 30 K CB -0.227 32.274 32.500 0.001 0.000 0.719 30 K HN -0.042 nan 8.250 nan 0.000 0.446 31 K N -0.029 120.372 120.400 0.001 0.000 2.116 31 K HA -0.071 4.249 4.320 -0.000 0.000 0.203 31 K C 1.960 178.555 176.600 -0.008 0.000 1.052 31 K CA 0.632 56.916 56.287 -0.004 0.000 0.952 31 K CB -0.033 32.467 32.500 -0.000 0.000 0.729 31 K HN 0.170 nan 8.250 nan 0.000 0.446 32 L N 0.120 121.352 121.223 0.015 0.000 2.558 32 L HA 0.123 4.463 4.340 -0.000 0.000 0.225 32 L C 1.246 178.042 176.870 -0.124 0.000 1.128 32 L CA 1.145 55.997 54.840 0.021 0.000 0.868 32 L CB -0.608 41.557 42.059 0.177 0.000 1.006 32 L HN 0.500 nan 8.230 nan 0.000 0.454 33 G N -1.983 106.756 108.800 -0.102 0.000 2.184 33 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.264 33 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.264 33 G C 0.194 174.963 174.900 -0.218 0.000 0.975 33 G CA 0.449 45.440 45.100 -0.181 0.000 0.642 33 G HN 0.302 nan 8.290 nan 0.000 0.536 34 Y N 0.402 120.695 120.300 -0.012 0.000 2.488 34 Y HA 0.676 5.226 4.550 -0.000 0.000 0.325 34 Y C 1.202 177.098 175.900 -0.007 0.000 1.204 34 Y CA -0.201 57.892 58.100 -0.013 0.000 1.229 34 Y CB 1.304 39.750 38.460 -0.023 0.000 1.274 34 Y HN 0.058 nan 8.280 nan 0.000 0.493 35 T N -0.595 114.075 114.554 0.194 0.000 2.927 35 T HA 0.084 4.434 4.350 -0.000 0.000 0.281 35 T C 0.742 175.491 174.700 0.082 0.000 0.998 35 T CA -0.402 61.768 62.100 0.117 0.000 1.019 35 T CB 0.808 69.733 68.868 0.094 0.000 1.061 35 T HN 0.757 nan 8.240 nan 0.000 0.518 36 H N 0.736 119.812 119.070 0.009 0.000 2.353 36 H HA -0.067 4.489 4.556 -0.000 0.000 0.300 36 H C 1.747 177.065 175.328 -0.017 0.000 1.090 36 H CA 2.036 58.073 56.048 -0.019 0.000 1.327 36 H CB 0.277 30.026 29.762 -0.020 0.000 1.383 36 H HN 0.565 nan 8.280 nan 0.000 0.508 37 E N 0.734 120.975 120.200 0.069 0.000 2.012 37 E HA -0.166 4.184 4.350 -0.000 0.000 0.197 37 E C 2.231 178.799 176.600 -0.054 0.000 1.007 37 E CA 1.694 58.106 56.400 0.021 0.000 0.816 37 E CB -0.233 29.500 29.700 0.055 0.000 0.762 37 E HN 0.649 nan 8.360 nan 0.000 0.451 38 E N 0.296 120.481 120.200 -0.025 0.000 2.048 38 E HA -0.191 4.159 4.350 -0.000 0.000 0.202 38 E C 0.718 177.238 176.600 -0.133 0.000 1.021 38 E CA 0.378 56.749 56.400 -0.049 0.000 0.825 38 E CB -0.332 29.376 29.700 0.014 0.000 0.756 38 E HN 0.018 nan 8.360 nan 0.000 0.454 44 I N 3.961 124.413 120.570 -0.197 0.000 2.185 44 I HA -0.263 3.907 4.170 -0.000 0.000 0.246 44 I C 1.687 177.852 176.117 0.079 0.000 1.088 44 I CA 1.421 62.677 61.300 -0.073 0.000 1.347 44 I CB -0.303 37.624 38.000 -0.122 0.000 1.041 44 I HN 0.610 nan 8.210 nan 0.000 0.415 45 L N 0.131 121.543 121.223 0.315 0.000 2.353 45 L HA -0.163 4.177 4.340 -0.000 0.000 0.220 45 L C 2.393 179.314 176.870 0.085 0.000 1.133 45 L CA 1.782 56.737 54.840 0.192 0.000 0.798 45 L CB -1.726 40.438 42.059 0.175 0.000 0.922 45 L HN 0.269 nan 8.230 nan 0.000 0.445 46 T N -0.907 113.694 114.554 0.078 0.000 2.951 46 T HA -0.023 4.327 4.350 -0.000 0.000 0.268 46 T C 1.872 176.575 174.700 0.005 0.000 1.073 46 T CA 1.087 63.192 62.100 0.007 0.000 1.134 46 T CB -0.013 68.836 68.868 -0.031 0.000 0.884 46 T HN 0.273 nan 8.240 nan 0.000 0.479 47 I N 1.111 121.682 120.570 0.001 0.000 3.081 47 I HA -0.007 4.163 4.170 -0.000 0.000 0.274 47 I C 2.765 178.902 176.117 0.033 0.000 1.178 47 I CA 1.046 62.359 61.300 0.022 0.000 1.460 47 I CB -0.283 37.711 38.000 -0.009 0.000 1.137 47 I HN 0.288 nan 8.210 nan 0.000 0.443 48 T N -3.054 111.514 114.554 0.024 0.000 3.033 48 T HA 0.109 4.459 4.350 -0.000 0.000 0.248 48 T C 1.228 175.939 174.700 0.019 0.000 1.040 48 T CA 0.433 62.545 62.100 0.019 0.000 1.133 48 T CB -0.025 68.852 68.868 0.014 0.000 0.895 48 T HN 0.106 nan 8.240 nan 0.000 0.465 49 S N 0.882 116.596 115.700 0.023 0.000 2.751 49 S HA 0.702 5.172 4.470 -0.000 0.000 0.247 49 S C 1.710 176.314 174.600 0.007 0.000 1.103 49 S CA -0.100 58.109 58.200 0.014 0.000 1.090 49 S CB 0.463 63.672 63.200 0.015 0.000 0.928 49 S HN 0.636 nan 8.310 nan 0.000 0.502 50 A N 1.890 124.717 122.820 0.012 0.000 1.969 50 A HA -0.169 4.150 4.320 -0.000 0.000 0.223 50 A C 2.031 179.615 177.584 -0.001 0.000 1.218 50 A CA 2.306 54.348 52.037 0.008 0.000 0.667 50 A CB -1.039 17.974 19.000 0.021 0.000 0.826 50 A HN 0.653 nan 8.150 nan 0.000 0.472 51 G N -2.103 106.698 108.800 0.000 0.000 3.126 51 G HA2 0.374 4.334 3.960 -0.000 0.000 0.224 51 G HA3 0.374 4.334 3.960 -0.000 0.000 0.224 51 G C 0.562 175.458 174.900 -0.007 0.000 1.142 51 G CA 0.271 45.369 45.100 -0.004 0.000 0.759 51 G HN 0.536 nan 8.290 nan 0.000 0.550 55 E N 0.922 121.122 120.200 0.000 0.000 2.208 55 E HA 0.076 4.426 4.350 -0.000 0.000 0.193 55 E C 1.836 178.443 176.600 0.011 0.000 0.988 55 E CA 1.251 57.654 56.400 0.005 0.000 0.828 55 E CB -0.202 29.499 29.700 0.002 0.000 0.763 55 E HN 0.614 nan 8.360 nan 0.000 0.478 56 G N 0.465 109.273 108.800 0.013 0.000 2.430 56 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.216 56 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.216 56 G C 1.430 176.357 174.900 0.045 0.000 1.146 56 G CA 0.402 45.517 45.100 0.027 0.000 0.793 56 G HN 0.251 nan 8.290 nan 0.000 0.537 57 E N -0.145 120.077 120.200 0.037 0.000 2.274 57 E HA -0.040 4.310 4.350 -0.000 0.000 0.194 57 E C 2.242 178.873 176.600 0.051 0.000 0.996 57 E CA 0.455 56.886 56.400 0.052 0.000 0.840 57 E CB 0.078 29.793 29.700 0.024 0.000 0.772 57 E HN 0.121 nan 8.360 nan 0.000 0.491 58 K N 0.545 120.966 120.400 0.035 0.000 2.067 58 K HA -0.030 4.290 4.320 -0.000 0.000 0.203 58 K C 2.071 178.696 176.600 0.042 0.000 1.048 58 K CA 0.368 56.675 56.287 0.033 0.000 0.954 58 K CB -0.091 32.420 32.500 0.019 0.000 0.737 58 K HN 0.197 nan 8.250 nan 0.000 0.444 59 I N 1.572 122.163 120.570 0.035 0.000 2.127 59 I HA -0.300 3.870 4.170 -0.000 0.000 0.241 59 I C 2.458 178.605 176.117 0.050 0.000 1.075 59 I CA 0.954 62.270 61.300 0.028 0.000 1.334 59 I CB -1.057 36.951 38.000 0.013 0.000 1.040 59 I HN 0.101 nan 8.210 nan 0.000 0.405 60 L N 1.421 122.690 121.223 0.077 0.000 2.081 60 L HA -0.180 4.160 4.340 -0.000 0.000 0.212 60 L C 2.583 179.596 176.870 0.238 0.000 1.080 60 L CA 2.135 57.060 54.840 0.141 0.000 0.754 60 L CB -0.875 41.285 42.059 0.169 0.000 0.893 60 L HN 0.222 nan 8.230 nan 0.000 0.433 61 A N -0.786 122.130 122.820 0.159 0.000 1.877 61 A HA -0.235 4.085 4.320 -0.000 0.000 0.216 61 A C 2.146 179.821 177.584 0.152 0.000 1.186 61 A CA 1.820 53.944 52.037 0.146 0.000 0.620 61 A CB -0.632 18.411 19.000 0.072 0.000 0.822 61 A HN 0.599 nan 8.150 nan 0.000 0.443 62 E N 0.069 120.324 120.200 0.092 0.000 2.077 62 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 62 E C 1.961 178.593 176.600 0.053 0.000 0.989 62 E CA 1.152 57.588 56.400 0.060 0.000 0.800 62 E CB -0.378 29.337 29.700 0.025 0.000 0.746 62 E HN 0.598 nan 8.360 nan 0.000 0.452 63 L N -0.022 121.218 121.223 0.028 0.000 2.051 63 L HA -0.228 4.112 4.340 -0.000 0.000 0.214 63 L C 2.348 179.158 176.870 -0.099 0.000 1.076 63 L CA 1.314 56.109 54.840 -0.074 0.000 0.758 63 L CB -0.484 41.482 42.059 -0.155 0.000 0.890 63 L HN 0.135 nan 8.230 nan 0.000 0.433 64 F N -0.219 119.728 119.950 -0.004 0.000 2.259 64 F HA -0.076 4.451 4.527 -0.000 0.000 0.298 64 F C 2.576 178.381 175.800 0.009 0.000 1.088 64 F CA 0.993 58.998 58.000 0.008 0.000 1.358 64 F CB -0.512 38.494 39.000 0.010 0.000 1.040 64 F HN -0.018 nan 8.300 nan 0.000 0.505 65 A N -0.399 122.530 122.820 0.182 0.000 2.019 65 A HA 0.198 4.518 4.320 -0.000 0.000 0.219 65 A C 2.131 179.752 177.584 0.061 0.000 1.164 65 A CA 1.573 53.672 52.037 0.103 0.000 0.644 65 A CB -1.127 17.916 19.000 0.072 0.000 0.805 65 A HN 0.650 nan 8.150 nan 0.000 0.449 66 G N -1.441 107.378 108.800 0.032 0.000 2.184 66 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.206 66 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.206 66 G C 0.915 175.803 174.900 -0.019 0.000 0.995 66 G CA 1.017 46.116 45.100 -0.001 0.000 0.651 66 G HN 0.523 nan 8.290 nan 0.000 0.511 67 K N 0.413 120.807 120.400 -0.010 0.000 2.032 67 K HA -0.093 4.227 4.320 -0.000 0.000 0.218 67 K C 1.158 177.734 176.600 -0.041 0.000 1.054 67 K CA 2.131 58.408 56.287 -0.017 0.000 0.941 67 K CB -0.152 32.343 32.500 -0.008 0.000 0.720 67 K HN 0.560 nan 8.250 nan 0.000 0.449 68 K N -0.988 119.374 120.400 -0.064 0.000 2.340 68 K HA 0.257 4.577 4.320 -0.000 0.000 0.244 68 K C 0.054 176.568 176.600 -0.143 0.000 0.973 68 K CA -0.548 55.685 56.287 -0.090 0.000 0.828 68 K CB 1.819 34.269 32.500 -0.084 0.000 1.226 68 K HN -0.012 nan 8.250 nan 0.000 0.437 69 E N 0.109 120.205 120.200 -0.173 0.000 2.490 69 E HA 0.036 4.386 4.350 -0.000 0.000 0.209 69 E C -0.389 176.015 176.600 -0.326 0.000 0.971 69 E CA -0.040 56.193 56.400 -0.279 0.000 0.988 69 E CB 1.127 30.670 29.700 -0.263 0.000 1.029 69 E HN 0.552 nan 8.360 nan 0.000 0.496 70 S N 0.799 116.368 115.700 -0.218 0.000 2.543 70 S HA 0.601 5.071 4.470 -0.000 0.000 0.274 70 S C -1.173 173.352 174.600 -0.125 0.000 1.149 70 S CA -1.121 56.965 58.200 -0.190 0.000 0.866 70 S CB 1.234 64.333 63.200 -0.168 0.000 1.111 70 S HN 0.219 nan 8.310 nan 0.000 0.457 71 L N -0.901 120.259 121.223 -0.106 0.000 2.506 71 L HA 0.858 5.197 4.340 -0.000 0.000 0.257 71 L C -3.137 173.696 176.870 -0.060 0.000 0.964 71 L CA -2.139 52.657 54.840 -0.074 0.000 0.836 71 L CB 2.244 44.262 42.059 -0.068 0.000 1.384 71 L HN 0.506 nan 8.230 nan 0.000 0.410 72 P HA 0.490 nan 4.420 nan 0.000 0.276 72 P C -1.254 176.028 177.300 -0.030 0.000 1.244 72 P CA -0.287 62.792 63.100 -0.034 0.000 0.801 72 P CB 1.889 33.573 31.700 -0.026 0.000 1.006 73 L N 0.027 121.236 121.223 -0.024 0.000 2.491 73 L HA 0.432 4.772 4.340 -0.000 0.000 0.254 73 L C -0.260 176.604 176.870 -0.010 0.000 1.048 73 L CA -0.713 54.117 54.840 -0.018 0.000 0.855 73 L CB 2.210 44.256 42.059 -0.021 0.000 1.466 73 L HN 0.226 nan 8.230 nan 0.000 0.409 74 S N 1.880 117.578 115.700 -0.004 0.000 2.774 74 S HA 0.564 5.034 4.470 -0.000 0.000 0.297 74 S C -0.704 173.902 174.600 0.010 0.000 1.143 74 S CA -0.516 57.685 58.200 0.002 0.000 1.090 74 S CB 0.756 63.958 63.200 0.002 0.000 1.019 74 S HN 0.291 nan 8.310 nan 0.000 0.482 75 L N 2.798 124.029 121.223 0.013 0.000 2.265 75 L HA 0.448 4.788 4.340 -0.000 0.000 0.288 75 L C 0.627 177.522 176.870 0.042 0.000 1.058 75 L CA -0.374 54.483 54.840 0.030 0.000 0.809 75 L CB 0.687 42.762 42.059 0.027 0.000 1.179 75 L HN 0.570 nan 8.230 nan 0.000 0.429 76 E N 4.713 124.955 120.200 0.070 0.000 2.152 76 E HA 0.187 4.537 4.350 -0.000 0.000 0.285 76 E C -0.740 175.926 176.600 0.111 0.000 1.043 76 E CA -0.615 55.830 56.400 0.075 0.000 0.839 76 E CB 0.839 30.590 29.700 0.085 0.000 1.069 76 E HN 0.434 nan 8.360 nan 0.000 0.399 77 K N 3.466 123.868 120.400 0.003 0.000 2.154 77 K HA 0.048 4.368 4.320 -0.000 0.000 0.264 77 K C 0.842 177.253 176.600 -0.314 0.000 1.008 77 K CA -0.454 55.752 56.287 -0.135 0.000 0.937 77 K CB 0.995 33.423 32.500 -0.120 0.000 1.002 77 K HN 0.338 nan 8.250 nan 0.000 0.469 78 K N 2.297 122.185 120.400 -0.854 0.000 2.207 78 K HA -0.297 4.023 4.320 -0.000 0.000 0.208 78 K C 1.736 178.162 176.600 -0.290 0.000 1.046 78 K CA 2.080 57.876 56.287 -0.819 0.000 0.929 78 K CB -0.074 31.930 32.500 -0.828 0.000 0.720 78 K HN 0.679 nan 8.250 nan 0.000 0.463 79 E N -1.303 118.761 120.200 -0.227 0.000 2.171 79 E HA -0.185 4.164 4.350 -0.000 0.000 0.197 79 E C 1.057 177.613 176.600 -0.073 0.000 0.997 79 E CA 1.382 57.710 56.400 -0.120 0.000 0.810 79 E CB -0.177 29.463 29.700 -0.100 0.000 0.738 79 E HN 0.579 nan 8.360 nan 0.000 0.467 80 G N -0.336 108.426 108.800 -0.063 0.000 2.218 80 G HA2 -0.211 3.748 3.960 -0.000 0.000 0.216 80 G HA3 -0.211 3.748 3.960 -0.000 0.000 0.216 80 G C 0.444 175.336 174.900 -0.013 0.000 0.994 80 G CA 0.339 45.427 45.100 -0.020 0.000 0.637 80 G HN 0.358 nan 8.290 nan 0.000 0.505 81 T N 1.269 115.808 114.554 -0.026 0.000 2.922 81 T HA 0.630 4.980 4.350 -0.000 0.000 0.285 81 T C 0.327 175.020 174.700 -0.010 0.000 1.005 81 T CA 0.599 62.688 62.100 -0.018 0.000 1.061 81 T CB 1.199 70.052 68.868 -0.024 0.000 1.007 81 T HN 0.271 nan 8.240 nan 0.000 0.502 82 S N 2.041 117.738 115.700 -0.004 0.000 2.621 82 S HA 0.724 5.194 4.470 -0.000 0.000 0.302 82 S C -0.419 174.180 174.600 -0.003 0.000 1.093 82 S CA -0.834 57.367 58.200 0.002 0.000 1.017 82 S CB 0.822 64.026 63.200 0.006 0.000 1.077 82 S HN 0.673 nan 8.310 nan 0.000 0.517 83 I N -0.161 120.409 120.570 -0.000 0.000 2.545 83 I HA 0.601 4.771 4.170 -0.000 0.000 0.292 83 I C -2.882 173.233 176.117 -0.003 0.000 1.040 83 I CA -2.953 58.345 61.300 -0.003 0.000 1.068 83 I CB 2.303 40.301 38.000 -0.004 0.000 1.251 83 I HN 0.323 nan 8.210 nan 0.000 0.424 84 P HA 0.356 nan 4.420 nan 0.000 0.276 84 P C -0.798 176.497 177.300 -0.008 0.000 1.235 84 P CA 0.161 63.257 63.100 -0.007 0.000 0.772 84 P CB 1.659 33.355 31.700 -0.007 0.000 0.871 85 A N 3.114 125.928 122.820 -0.011 0.000 2.569 85 A HA 0.723 5.043 4.320 -0.000 0.000 0.290 85 A C -1.076 176.496 177.584 -0.021 0.000 1.136 85 A CA -0.744 51.285 52.037 -0.014 0.000 0.710 85 A CB 1.748 20.739 19.000 -0.014 0.000 1.303 85 A HN 0.493 nan 8.150 nan 0.000 0.413 86 K N 0.373 120.759 120.400 -0.024 0.000 2.471 86 K HA 0.694 5.014 4.320 -0.000 0.000 0.252 86 K C -1.021 175.553 176.600 -0.044 0.000 0.938 86 K CA -0.341 55.925 56.287 -0.034 0.000 0.796 86 K CB 1.825 34.309 32.500 -0.027 0.000 1.161 86 K HN 1.113 nan 8.250 nan 0.000 0.425 87 A N 4.460 127.241 122.820 -0.066 0.000 2.331 87 A HA 0.604 4.924 4.320 -0.000 0.000 0.320 87 A C -0.953 176.546 177.584 -0.141 0.000 1.138 87 A CA -0.843 51.141 52.037 -0.088 0.000 0.790 87 A CB 0.896 19.841 19.000 -0.091 0.000 1.206 87 A HN 0.823 nan 8.150 nan 0.000 0.470 88 R N 1.329 121.730 120.500 -0.165 0.000 2.393 88 R HA 0.629 4.969 4.340 -0.000 0.000 0.310 88 R C -0.534 175.475 176.300 -0.484 0.000 0.968 88 R CA -0.321 55.565 56.100 -0.356 0.000 0.867 88 R CB 1.656 31.783 30.300 -0.287 0.000 1.124 88 R HN 0.809 nan 8.270 nan 0.000 0.450 89 I N -1.694 118.478 120.570 -0.663 0.000 2.646 89 I HA 0.634 4.804 4.170 -0.000 0.000 0.299 89 I C -1.092 174.643 176.117 -0.636 0.000 1.036 89 I CA -0.773 60.245 61.300 -0.469 0.000 1.074 89 I CB 2.225 40.052 38.000 -0.289 0.000 1.258 89 I HN 0.475 nan 8.210 nan 0.000 0.430 90 W N 3.615 124.929 121.300 0.025 0.000 2.883 90 W HA 0.402 5.062 4.660 -0.000 0.000 0.335 90 W C -1.052 175.517 176.519 0.084 0.000 1.083 90 W CA -0.487 56.918 57.345 0.100 0.000 1.233 90 W CB 2.188 31.797 29.460 0.248 0.000 1.412 90 W HN 0.550 nan 8.180 nan 0.000 0.490 91 Q N 1.668 121.598 119.800 0.218 0.000 2.314 91 Q HA 0.462 4.802 4.340 -0.000 0.000 0.257 91 Q C 0.473 176.580 176.000 0.180 0.000 0.975 91 Q CA 0.105 55.988 55.803 0.134 0.000 0.933 91 Q CB 1.536 30.324 28.738 0.083 0.000 1.195 91 Q HN 0.568 nan 8.270 nan 0.000 0.426 92 G N 2.213 111.120 108.800 0.177 0.000 3.251 92 G HA2 0.687 4.647 3.960 -0.000 0.000 0.248 92 G HA3 0.687 4.647 3.960 -0.000 0.000 0.248 92 G C -1.148 173.845 174.900 0.155 0.000 1.320 92 G CA -0.679 44.508 45.100 0.146 0.000 0.982 92 G HN 0.379 nan 8.290 nan 0.000 0.575 93 K N -1.043 119.446 120.400 0.148 0.000 2.553 93 K HA 0.264 4.584 4.320 -0.000 0.000 0.250 93 K C -0.510 176.219 176.600 0.216 0.000 0.953 93 K CA -0.769 55.623 56.287 0.174 0.000 0.800 93 K CB 2.645 35.222 32.500 0.128 0.000 1.243 93 K HN 0.460 nan 8.250 nan 0.000 0.435 94 W N 2.064 123.360 121.300 -0.007 0.000 2.327 94 W HA -0.046 4.613 4.660 -0.000 0.000 0.320 94 W C 1.441 177.909 176.519 -0.085 0.000 1.161 94 W CA 1.791 59.067 57.345 -0.116 0.000 1.232 94 W CB -0.277 29.058 29.460 -0.207 0.000 1.203 94 W HN 0.768 nan 8.180 nan 0.000 0.453 95 H N -2.902 116.248 119.070 0.134 0.000 2.336 95 H HA 0.124 4.680 4.556 -0.000 0.000 0.307 95 H C 1.634 176.982 175.328 0.033 0.000 1.056 95 H CA 0.852 56.877 56.048 -0.038 0.000 1.471 95 H CB 0.004 29.730 29.762 -0.062 0.000 1.502 95 H HN -0.030 nan 8.280 nan 0.000 0.630 96 N N -0.262 118.570 118.700 0.220 0.000 2.397 96 N HA 0.035 4.774 4.740 -0.000 0.000 0.190 96 N C -0.423 175.161 175.510 0.125 0.000 1.099 96 N CA 0.424 53.557 53.050 0.139 0.000 0.876 96 N CB 1.126 39.680 38.487 0.110 0.000 1.143 96 N HN 0.308 nan 8.380 nan 0.000 0.468 97 E N 1.198 121.487 120.200 0.148 0.000 2.207 97 E HA 0.398 4.748 4.350 -0.000 0.000 0.270 97 E C -2.503 174.186 176.600 0.149 0.000 0.927 97 E CA -2.042 54.431 56.400 0.122 0.000 0.799 97 E CB 1.315 31.074 29.700 0.097 0.000 1.172 97 E HN -0.048 nan 8.360 nan 0.000 0.404 98 P HA -0.064 nan 4.420 nan 0.000 0.262 98 P C -0.368 177.134 177.300 0.336 0.000 1.182 98 P CA 0.124 63.353 63.100 0.215 0.000 0.761 98 P CB 0.277 32.088 31.700 0.186 0.000 0.795 99 C N 2.744 122.273 119.300 0.380 0.000 3.332 99 C HA 0.723 5.183 4.460 -0.000 0.000 0.329 99 C C -1.738 173.331 174.990 0.133 0.000 1.434 99 C CA -0.913 58.344 59.018 0.398 0.000 1.314 99 C CB 0.434 28.301 27.740 0.213 0.000 1.664 99 C HN 0.303 nan 8.230 nan 0.000 0.457 100 L N 1.816 123.017 121.223 -0.036 0.000 2.329 100 L HA 0.663 5.003 4.340 -0.000 0.000 0.279 100 L C -0.593 176.345 176.870 0.113 0.000 1.014 100 L CA -0.354 54.412 54.840 -0.123 0.000 0.814 100 L CB 1.290 43.105 42.059 -0.406 0.000 1.257 100 L HN 0.784 nan 8.230 nan 0.000 0.424 101 F N 3.906 123.890 119.950 0.057 0.000 2.388 101 F HA 0.757 5.284 4.527 -0.000 0.000 0.358 101 F C -0.188 175.741 175.800 0.214 0.000 1.122 101 F CA -0.963 57.129 58.000 0.153 0.000 1.056 101 F CB 0.963 40.093 39.000 0.216 0.000 1.155 101 F HN 0.508 nan 8.300 nan 0.000 0.461 102 A N 7.663 130.296 122.820 -0.311 0.000 2.343 102 A HA 0.785 5.105 4.320 -0.000 0.000 0.316 102 A C -1.196 176.174 177.584 -0.358 0.000 1.104 102 A CA -0.659 51.204 52.037 -0.290 0.000 0.768 102 A CB 0.795 19.705 19.000 -0.150 0.000 1.213 102 A HN 0.697 nan 8.150 nan 0.000 0.456 103 I N 3.217 123.663 120.570 -0.206 0.000 2.382 103 I HA 0.376 4.546 4.170 -0.000 0.000 0.286 103 I C -0.915 175.177 176.117 -0.041 0.000 1.002 103 I CA -0.249 60.987 61.300 -0.107 0.000 1.135 103 I CB 1.502 39.499 38.000 -0.004 0.000 1.288 103 I HN 0.484 nan 8.210 nan 0.000 0.448 104 I N 6.198 126.744 120.570 -0.041 0.000 2.378 104 I HA 0.331 4.501 4.170 -0.000 0.000 0.291 104 I C -0.026 176.082 176.117 -0.014 0.000 0.992 104 I CA -0.640 60.641 61.300 -0.031 0.000 1.154 104 I CB 1.685 39.663 38.000 -0.037 0.000 1.315 104 I HN 0.499 nan 8.210 nan 0.000 0.448 105 K N 5.226 125.620 120.400 -0.010 0.000 2.234 105 K HA 0.153 4.473 4.320 -0.000 0.000 0.277 105 K C -0.525 176.071 176.600 -0.007 0.000 1.038 105 K CA -0.605 55.680 56.287 -0.003 0.000 0.888 105 K CB 0.846 33.348 32.500 0.003 0.000 1.091 105 K HN 0.494 nan 8.250 nan 0.000 0.467 106 D N 5.165 125.562 120.400 -0.005 0.000 2.358 106 D HA -0.009 4.631 4.640 -0.000 0.000 0.258 106 D C 0.175 176.472 176.300 -0.005 0.000 1.223 106 D CA 0.007 54.004 54.000 -0.005 0.000 0.886 106 D CB 0.598 41.395 40.800 -0.005 0.000 1.120 106 D HN 0.543 nan 8.370 nan 0.000 0.482 107 L N 3.032 124.251 121.223 -0.006 0.000 2.968 107 L HA 0.135 4.475 4.340 -0.000 0.000 0.235 107 L C 1.063 177.930 176.870 -0.005 0.000 1.323 107 L CA -0.366 54.471 54.840 -0.006 0.000 1.159 107 L CB -0.448 41.607 42.059 -0.007 0.000 1.523 107 L HN 0.187 nan 8.230 nan 0.000 0.468 108 S N 0.000 115.697 115.700 -0.005 0.000 2.498 108 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 108 S CA 0.000 58.197 58.200 -0.006 0.000 1.107 108 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 108 S HN 0.000 nan 8.310 nan 0.000 0.517