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 1b8c_1_A DATA FIRST_RESID 1 DATA SEQUENCE AFAGVLNDAD IAAALEACKA ADSFNHKAFF AKVGLTSKSA DDVKKAFAII DATA SEQUENCE AQDKSGFIEE DELKLFLQNF KADARALTDG ETKTFLKAGD SDGDGKIGVD DATA SEQUENCE DWTALVKA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.372 177.584 -0.353 0.000 1.274 1 A CA 0.000 51.906 52.037 -0.219 0.000 0.836 1 A CB 0.000 18.791 19.000 -0.348 0.000 0.831 2 F N 1.232 121.112 119.950 -0.118 0.000 2.641 2 F HA 0.506 5.032 4.527 -0.001 0.000 0.302 2 F C 1.483 177.286 175.800 0.004 0.000 1.098 2 F CA 0.274 58.239 58.000 -0.057 0.000 1.318 2 F CB 0.610 39.595 39.000 -0.024 0.000 1.035 2 F HN 0.307 nan 8.300 nan 0.000 0.551 3 A N 0.611 123.489 122.820 0.097 0.000 2.524 3 A HA 0.364 4.684 4.320 -0.001 0.000 0.271 3 A C 1.508 179.123 177.584 0.052 0.000 1.097 3 A CA 1.078 53.159 52.037 0.073 0.000 0.791 3 A CB -1.096 17.924 19.000 0.034 0.000 1.028 3 A HN 0.949 nan 8.150 nan 0.000 0.518 4 G N 1.009 109.855 108.800 0.076 0.000 2.195 4 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.224 4 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.224 4 G C 0.675 175.623 174.900 0.079 0.000 0.990 4 G CA 0.357 45.493 45.100 0.059 0.000 0.639 4 G HN 1.180 nan 8.290 nan 0.000 0.514 5 V N 0.134 120.127 119.914 0.131 0.000 3.048 5 V HA 0.499 4.618 4.120 -0.001 0.000 0.241 5 V C 1.187 177.406 176.094 0.210 0.000 1.129 5 V CA 1.211 63.618 62.300 0.178 0.000 1.128 5 V CB 0.327 32.296 31.823 0.243 0.000 0.849 5 V HN 0.298 nan 8.190 nan 0.000 0.475 6 L N -0.148 121.215 121.223 0.233 0.000 2.323 6 L HA 0.499 4.839 4.340 -0.001 0.000 0.265 6 L C -0.539 176.406 176.870 0.125 0.000 1.012 6 L CA -0.742 54.203 54.840 0.175 0.000 0.820 6 L CB 1.849 44.021 42.059 0.189 0.000 1.334 6 L HN 0.056 nan 8.230 nan 0.000 0.427 7 N N 0.334 119.083 118.700 0.081 0.000 2.518 7 N HA 0.001 4.741 4.740 -0.001 0.000 0.266 7 N C 0.273 175.821 175.510 0.063 0.000 1.196 7 N CA 0.196 53.282 53.050 0.060 0.000 0.947 7 N CB 0.971 39.479 38.487 0.035 0.000 1.098 7 N HN 0.540 nan 8.380 nan 0.000 0.450 8 D N 1.224 121.661 120.400 0.061 0.000 2.144 8 D HA -0.058 4.581 4.640 -0.001 0.000 0.200 8 D C 1.568 177.892 176.300 0.040 0.000 0.978 8 D CA 1.247 55.284 54.000 0.062 0.000 0.833 8 D CB 0.176 41.009 40.800 0.056 0.000 0.961 8 D HN 0.650 nan 8.370 nan 0.000 0.470 9 A N 0.613 123.449 122.820 0.026 0.000 1.883 9 A HA -0.221 4.098 4.320 -0.001 0.000 0.217 9 A C 1.858 179.438 177.584 -0.006 0.000 1.186 9 A CA 1.893 53.937 52.037 0.011 0.000 0.624 9 A CB -0.584 18.421 19.000 0.007 0.000 0.822 9 A HN 0.144 nan 8.150 nan 0.000 0.444 10 D N -0.060 120.332 120.400 -0.013 0.000 2.097 10 D HA -0.120 4.519 4.640 -0.001 0.000 0.195 10 D C 1.852 178.097 176.300 -0.091 0.000 0.989 10 D CA 1.260 55.229 54.000 -0.052 0.000 0.827 10 D CB -0.408 40.365 40.800 -0.044 0.000 0.966 10 D HN 0.505 nan 8.370 nan 0.000 0.456 11 I N 1.088 121.635 120.570 -0.038 0.000 2.163 11 I HA -0.278 3.891 4.170 -0.001 0.000 0.243 11 I C 2.415 178.524 176.117 -0.014 0.000 1.085 11 I CA 1.214 62.497 61.300 -0.027 0.000 1.347 11 I CB -0.161 37.913 38.000 0.124 0.000 1.044 11 I HN -0.065 nan 8.210 nan 0.000 0.408 12 A N 0.386 123.215 122.820 0.016 0.000 1.930 12 A HA -0.104 4.215 4.320 -0.001 0.000 0.217 12 A C 2.476 180.061 177.584 0.002 0.000 1.175 12 A CA 1.712 53.764 52.037 0.026 0.000 0.627 12 A CB -0.725 18.293 19.000 0.030 0.000 0.815 12 A HN 0.437 nan 8.150 nan 0.000 0.443 13 A N -0.328 122.474 122.820 -0.030 0.000 1.968 13 A HA 0.298 4.617 4.320 -0.001 0.000 0.217 13 A C 2.430 179.974 177.584 -0.066 0.000 1.169 13 A CA 1.617 53.630 52.037 -0.040 0.000 0.638 13 A CB -0.794 18.178 19.000 -0.047 0.000 0.812 13 A HN 0.927 nan 8.150 nan 0.000 0.446 14 A N -0.035 122.694 122.820 -0.151 0.000 1.898 14 A HA -0.012 4.308 4.320 -0.001 0.000 0.216 14 A C 2.130 179.727 177.584 0.021 0.000 1.181 14 A CA 1.435 53.321 52.037 -0.252 0.000 0.620 14 A CB -0.559 17.956 19.000 -0.809 0.000 0.819 14 A HN 0.458 nan 8.150 nan 0.000 0.442 15 L N -0.995 120.285 121.223 0.094 0.000 2.056 15 L HA -0.160 4.179 4.340 -0.001 0.000 0.207 15 L C 2.609 179.556 176.870 0.128 0.000 1.078 15 L CA 1.553 56.519 54.840 0.210 0.000 0.749 15 L CB -0.472 41.693 42.059 0.175 0.000 0.901 15 L HN 0.415 nan 8.230 nan 0.000 0.433 16 E N 0.829 121.072 120.200 0.070 0.000 2.118 16 E HA -0.237 4.113 4.350 -0.001 0.000 0.195 16 E C 2.093 178.722 176.600 0.049 0.000 0.992 16 E CA 1.622 58.051 56.400 0.049 0.000 0.804 16 E CB -0.114 29.601 29.700 0.025 0.000 0.741 16 E HN 0.388 nan 8.360 nan 0.000 0.458 17 A N -0.356 122.493 122.820 0.048 0.000 2.067 17 A HA -0.102 4.218 4.320 -0.001 0.000 0.219 17 A C 1.992 179.612 177.584 0.059 0.000 1.158 17 A CA 1.246 53.304 52.037 0.034 0.000 0.661 17 A CB -0.567 18.438 19.000 0.008 0.000 0.801 17 A HN 0.554 nan 8.150 nan 0.000 0.452 18 C N -2.811 116.559 119.300 0.116 0.000 2.741 18 C HA 0.519 4.979 4.460 -0.001 0.000 0.267 18 C C 1.361 176.417 174.990 0.111 0.000 1.549 18 C CA -0.695 58.405 59.018 0.137 0.000 1.772 18 C CB -0.592 27.307 27.740 0.264 0.000 2.962 18 C HN 0.297 nan 8.230 nan 0.000 0.514 19 K N 1.526 121.973 120.400 0.079 0.000 2.288 19 K HA 0.157 4.476 4.320 -0.001 0.000 0.201 19 K C 1.089 177.716 176.600 0.046 0.000 1.048 19 K CA 0.792 57.116 56.287 0.061 0.000 0.956 19 K CB 0.086 32.616 32.500 0.051 0.000 0.746 19 K HN 0.718 nan 8.250 nan 0.000 0.461 20 A N 1.262 124.107 122.820 0.042 0.000 2.328 20 A HA 0.506 4.826 4.320 -0.001 0.000 0.284 20 A C -0.129 177.477 177.584 0.036 0.000 1.160 20 A CA -0.248 51.808 52.037 0.032 0.000 0.818 20 A CB 0.451 19.465 19.000 0.024 0.000 1.087 20 A HN 0.250 nan 8.150 nan 0.000 0.504 21 A N 2.935 125.772 122.820 0.028 0.000 2.587 21 A HA 0.346 4.665 4.320 -0.001 0.000 0.235 21 A C 0.735 178.337 177.584 0.031 0.000 1.044 21 A CA 0.924 52.977 52.037 0.026 0.000 0.754 21 A CB -0.214 18.797 19.000 0.018 0.000 0.968 21 A HN 1.113 nan 8.150 nan 0.000 0.509 22 D N 0.183 120.607 120.400 0.040 0.000 3.028 22 D HA -0.187 4.453 4.640 -0.001 0.000 0.207 22 D C 1.005 177.330 176.300 0.042 0.000 1.100 22 D CA 1.705 55.731 54.000 0.043 0.000 0.995 22 D CB -1.505 39.311 40.800 0.026 0.000 1.108 22 D HN 0.980 nan 8.370 nan 0.000 0.421 23 S N -0.692 115.040 115.700 0.054 0.000 2.577 23 S HA 0.169 4.638 4.470 -0.001 0.000 0.219 23 S C 0.330 174.957 174.600 0.046 0.000 0.962 23 S CA -0.649 57.571 58.200 0.034 0.000 0.921 23 S CB 0.039 63.258 63.200 0.030 0.000 0.789 23 S HN 0.278 nan 8.310 nan 0.000 0.497 24 F N 3.160 123.056 119.950 -0.090 0.000 2.384 24 F HA 0.579 5.105 4.527 -0.001 0.000 0.338 24 F C -0.057 175.618 175.800 -0.209 0.000 1.103 24 F CA -0.668 57.245 58.000 -0.145 0.000 1.157 24 F CB 0.731 39.627 39.000 -0.174 0.000 1.167 24 F HN 0.137 nan 8.300 nan 0.000 0.529 25 N N 4.470 122.495 118.700 -1.124 0.000 2.500 25 N HA 0.072 4.812 4.740 -0.001 0.000 0.291 25 N C 0.589 175.196 175.510 -1.504 0.000 1.092 25 N CA -0.445 51.944 53.050 -1.102 0.000 0.890 25 N CB 0.804 38.930 38.487 -0.601 0.000 1.466 25 N HN 0.940 nan 8.380 nan 0.000 0.507 26 H N 2.668 120.883 119.070 -1.425 0.000 2.389 26 H HA -0.058 4.497 4.556 -0.001 0.000 0.299 26 H C 1.245 176.116 175.328 -0.762 0.000 1.081 26 H CA 0.870 56.084 56.048 -1.389 0.000 1.345 26 H CB 0.430 29.366 29.762 -1.377 0.000 1.393 26 H HN 0.465 nan 8.280 nan 0.000 0.520 27 K N 1.463 121.519 120.400 -0.574 0.000 2.057 27 K HA -0.047 4.272 4.320 -0.001 0.000 0.206 27 K C 2.570 179.073 176.600 -0.161 0.000 1.050 27 K CA 1.211 57.401 56.287 -0.160 0.000 0.935 27 K CB -0.150 32.236 32.500 -0.190 0.000 0.715 27 K HN 0.266 nan 8.250 nan 0.000 0.439 28 A N 0.662 123.305 122.820 -0.295 0.000 1.865 28 A HA -0.187 4.132 4.320 -0.001 0.000 0.217 28 A C 2.062 179.554 177.584 -0.154 0.000 1.191 28 A CA 1.569 53.478 52.037 -0.212 0.000 0.623 28 A CB -0.953 17.899 19.000 -0.247 0.000 0.826 28 A HN 0.506 nan 8.150 nan 0.000 0.444 29 F N -0.681 119.032 119.950 -0.394 0.000 2.134 29 F HA -0.135 4.391 4.527 -0.001 0.000 0.299 29 F C 1.886 177.618 175.800 -0.114 0.000 1.097 29 F CA 1.563 59.392 58.000 -0.284 0.000 1.264 29 F CB -0.242 38.552 39.000 -0.343 0.000 1.001 29 F HN 0.212 nan 8.300 nan 0.000 0.479 30 F N 0.303 120.295 119.950 0.070 0.000 2.216 30 F HA -0.061 4.465 4.527 -0.001 0.000 0.300 30 F C 2.473 178.228 175.800 -0.076 0.000 1.085 30 F CA 0.796 58.814 58.000 0.030 0.000 1.326 30 F CB -1.560 37.466 39.000 0.043 0.000 1.027 30 F HN 0.065 nan 8.300 nan 0.000 0.497 31 A N -0.614 122.256 122.820 0.083 0.000 1.874 31 A HA -0.115 4.204 4.320 -0.001 0.000 0.214 31 A C 2.191 179.739 177.584 -0.059 0.000 1.189 31 A CA 1.359 53.400 52.037 0.006 0.000 0.615 31 A CB -0.488 18.504 19.000 -0.013 0.000 0.830 31 A HN 0.160 nan 8.150 nan 0.000 0.443 32 K N -0.247 120.079 120.400 -0.124 0.000 2.057 32 K HA -0.036 4.284 4.320 -0.001 0.000 0.207 32 K C 1.642 178.109 176.600 -0.220 0.000 1.049 32 K CA 1.570 57.757 56.287 -0.167 0.000 0.931 32 K CB -0.678 31.703 32.500 -0.199 0.000 0.714 32 K HN 0.148 nan 8.250 nan 0.000 0.440 33 V N -0.594 119.109 119.914 -0.352 0.000 2.970 33 V HA 0.046 4.165 4.120 -0.001 0.000 0.260 33 V C 0.946 176.962 176.094 -0.130 0.000 1.100 33 V CA 1.552 63.626 62.300 -0.376 0.000 1.122 33 V CB -0.313 31.076 31.823 -0.723 0.000 0.721 33 V HN 0.677 nan 8.190 nan 0.000 0.483 34 G N -0.860 107.901 108.800 -0.066 0.000 2.130 34 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.216 34 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.216 34 G C 0.539 175.465 174.900 0.044 0.000 0.999 34 G CA 0.427 45.525 45.100 -0.002 0.000 0.686 34 G HN 0.459 nan 8.290 nan 0.000 0.515 35 L N -0.167 121.100 121.223 0.073 0.000 2.209 35 L HA 0.060 4.400 4.340 -0.001 0.000 0.207 35 L C 2.915 179.784 176.870 -0.003 0.000 1.094 35 L CA 1.712 56.599 54.840 0.078 0.000 0.790 35 L CB -0.365 41.767 42.059 0.121 0.000 0.932 35 L HN 0.270 nan 8.230 nan 0.000 0.447 36 T N -0.822 113.729 114.554 -0.005 0.000 2.881 36 T HA -0.135 4.214 4.350 -0.001 0.000 0.270 36 T C 1.882 176.568 174.700 -0.024 0.000 1.068 36 T CA 1.603 63.681 62.100 -0.038 0.000 1.131 36 T CB -0.126 68.742 68.868 0.001 0.000 0.871 36 T HN 0.474 nan 8.240 nan 0.000 0.479 37 S N -0.484 115.215 115.700 -0.002 0.000 2.535 37 S HA 0.203 4.673 4.470 -0.001 0.000 0.214 37 S C 0.680 175.288 174.600 0.013 0.000 0.980 37 S CA -0.337 57.864 58.200 0.003 0.000 0.907 37 S CB 0.142 63.346 63.200 0.005 0.000 0.790 37 S HN 0.073 nan 8.310 nan 0.000 0.510 38 K N 3.448 123.863 120.400 0.024 0.000 2.168 38 K HA 0.343 4.662 4.320 -0.001 0.000 0.258 38 K C 0.589 177.209 176.600 0.033 0.000 1.010 38 K CA -0.170 56.143 56.287 0.042 0.000 0.929 38 K CB 0.866 33.411 32.500 0.076 0.000 0.998 38 K HN 0.467 nan 8.250 nan 0.000 0.479 39 S N 0.004 115.728 115.700 0.040 0.000 2.573 39 S HA 0.106 4.575 4.470 -0.001 0.000 0.277 39 S C 1.378 176.005 174.600 0.046 0.000 1.346 39 S CA 0.028 58.249 58.200 0.035 0.000 1.034 39 S CB 0.826 64.048 63.200 0.036 0.000 0.879 39 S HN 0.545 nan 8.310 nan 0.000 0.528 40 A N 1.839 124.679 122.820 0.033 0.000 1.917 40 A HA -0.152 4.167 4.320 -0.001 0.000 0.219 40 A C 1.821 179.448 177.584 0.071 0.000 1.182 40 A CA 1.927 53.989 52.037 0.041 0.000 0.633 40 A CB -1.115 17.899 19.000 0.022 0.000 0.819 40 A HN 0.892 nan 8.150 nan 0.000 0.448 41 D N 0.076 120.511 120.400 0.059 0.000 2.104 41 D HA -0.124 4.516 4.640 -0.001 0.000 0.194 41 D C 1.341 177.696 176.300 0.092 0.000 0.994 41 D CA 1.485 55.524 54.000 0.065 0.000 0.830 41 D CB -0.410 40.418 40.800 0.046 0.000 0.959 41 D HN 0.376 nan 8.370 nan 0.000 0.452 42 D N -0.414 120.044 120.400 0.096 0.000 2.219 42 D HA -0.065 4.574 4.640 -0.001 0.000 0.205 42 D C 2.110 178.526 176.300 0.193 0.000 0.970 42 D CA 0.174 54.249 54.000 0.125 0.000 0.851 42 D CB 0.074 40.939 40.800 0.110 0.000 0.943 42 D HN 0.061 nan 8.370 nan 0.000 0.488 43 V N 0.604 120.636 119.914 0.197 0.000 2.453 43 V HA -0.160 3.959 4.120 -0.001 0.000 0.247 43 V C 2.229 178.600 176.094 0.462 0.000 1.048 43 V CA 1.294 63.786 62.300 0.319 0.000 1.049 43 V CB -0.176 31.752 31.823 0.175 0.000 0.672 43 V HN 0.143 nan 8.190 nan 0.000 0.457 44 K N -0.083 120.488 120.400 0.285 0.000 2.097 44 K HA -0.144 4.176 4.320 -0.001 0.000 0.205 44 K C 2.223 178.939 176.600 0.194 0.000 1.050 44 K CA 1.142 57.570 56.287 0.235 0.000 0.938 44 K CB -0.146 32.431 32.500 0.127 0.000 0.718 44 K HN 0.390 nan 8.250 nan 0.000 0.442 45 K N 0.479 120.975 120.400 0.161 0.000 2.057 45 K HA -0.128 4.192 4.320 -0.001 0.000 0.207 45 K C 2.193 178.851 176.600 0.097 0.000 1.049 45 K CA 1.309 57.656 56.287 0.100 0.000 0.931 45 K CB -0.153 32.401 32.500 0.089 0.000 0.714 45 K HN 0.118 nan 8.250 nan 0.000 0.440 46 A N 0.915 123.883 122.820 0.247 0.000 1.933 46 A HA -0.184 4.135 4.320 -0.001 0.000 0.218 46 A C 1.961 179.583 177.584 0.065 0.000 1.175 46 A CA 1.165 53.425 52.037 0.371 0.000 0.628 46 A CB -0.639 18.796 19.000 0.726 0.000 0.814 46 A HN 0.364 nan 8.150 nan 0.000 0.444 47 F N 0.918 120.699 119.950 -0.282 0.000 2.146 47 F HA -0.032 4.494 4.527 -0.001 0.000 0.298 47 F C 2.473 178.036 175.800 -0.395 0.000 1.096 47 F CA 1.165 58.730 58.000 -0.725 0.000 1.275 47 F CB -0.370 38.166 39.000 -0.774 0.000 1.008 47 F HN 0.237 nan 8.300 nan 0.000 0.480 48 A N 0.451 123.142 122.820 -0.215 0.000 1.969 48 A HA -0.112 4.207 4.320 -0.001 0.000 0.218 48 A C 2.267 179.647 177.584 -0.340 0.000 1.169 48 A CA 1.738 53.616 52.037 -0.264 0.000 0.635 48 A CB -1.150 17.788 19.000 -0.104 0.000 0.810 48 A HN 0.500 nan 8.150 nan 0.000 0.445 49 I N -0.391 119.978 120.570 -0.334 0.000 2.226 49 I HA -0.254 3.915 4.170 -0.001 0.000 0.245 49 I C 2.275 178.128 176.117 -0.440 0.000 1.100 49 I CA 1.317 62.367 61.300 -0.416 0.000 1.374 49 I CB -0.241 37.389 38.000 -0.616 0.000 1.057 49 I HN 0.313 nan 8.210 nan 0.000 0.413 50 I N 0.491 120.789 120.570 -0.453 0.000 2.233 50 I HA -0.188 3.981 4.170 -0.001 0.000 0.243 50 I C 2.441 178.291 176.117 -0.444 0.000 1.093 50 I CA 1.257 62.319 61.300 -0.396 0.000 1.380 50 I CB -0.376 37.414 38.000 -0.350 0.000 1.067 50 I HN 0.126 nan 8.210 nan 0.000 0.413 51 A N -0.627 121.771 122.820 -0.704 0.000 2.251 51 A HA -0.032 4.287 4.320 -0.001 0.000 0.209 51 A C 1.217 178.549 177.584 -0.419 0.000 1.187 51 A CA 0.196 51.829 52.037 -0.673 0.000 0.823 51 A CB -0.023 18.201 19.000 -1.293 0.000 0.846 51 A HN 0.533 nan 8.150 nan 0.000 0.486 52 Q N -1.501 118.081 119.800 -0.363 0.000 2.324 52 Q HA -0.248 4.091 4.340 -0.001 0.000 0.200 52 Q C -0.303 175.573 176.000 -0.205 0.000 0.645 52 Q CA 1.874 57.530 55.803 -0.244 0.000 1.377 52 Q CB -2.156 26.475 28.738 -0.179 0.000 1.486 52 Q HN 1.025 nan 8.270 nan 0.000 0.796 53 D N -2.031 118.226 120.400 -0.239 0.000 2.706 53 D HA 0.247 4.886 4.640 -0.001 0.000 0.229 53 D C -0.054 176.183 176.300 -0.105 0.000 1.145 53 D CA -0.088 53.824 54.000 -0.146 0.000 0.746 53 D CB 0.578 41.315 40.800 -0.105 0.000 2.093 53 D HN -0.155 nan 8.370 nan 0.000 0.473 54 K N 0.660 121.048 120.400 -0.020 0.000 2.281 54 K HA -0.033 4.286 4.320 -0.001 0.000 0.203 54 K C 1.615 178.228 176.600 0.022 0.000 1.046 54 K CA 1.528 57.856 56.287 0.067 0.000 0.938 54 K CB -0.136 32.377 32.500 0.021 0.000 0.737 54 K HN 0.397 nan 8.250 nan 0.000 0.458 55 S N -0.640 115.031 115.700 -0.049 0.000 2.535 55 S HA 0.178 4.648 4.470 -0.001 0.000 0.214 55 S C 1.140 175.569 174.600 -0.285 0.000 0.980 55 S CA -0.310 57.811 58.200 -0.133 0.000 0.907 55 S CB 0.087 63.249 63.200 -0.063 0.000 0.790 55 S HN 0.232 nan 8.310 nan 0.000 0.510 56 G N 0.538 109.225 108.800 -0.188 0.000 2.588 56 G HA2 0.550 4.509 3.960 -0.001 0.000 0.278 56 G HA3 0.550 4.509 3.960 -0.001 0.000 0.278 56 G C -0.904 173.783 174.900 -0.355 0.000 1.307 56 G CA -0.641 44.344 45.100 -0.191 0.000 1.016 56 G HN 0.322 nan 8.290 nan 0.000 0.503 57 F N -1.659 118.372 119.950 0.134 0.000 2.599 57 F HA 0.450 4.977 4.527 -0.001 0.000 0.311 57 F C 0.108 175.959 175.800 0.085 0.000 1.076 57 F CA -0.842 57.284 58.000 0.209 0.000 0.937 57 F CB 2.092 41.168 39.000 0.128 0.000 1.282 57 F HN 0.152 nan 8.300 nan 0.000 0.460 58 I N 2.270 123.028 120.570 0.313 0.000 2.291 58 I HA 0.265 4.434 4.170 -0.001 0.000 0.290 58 I C -0.261 175.936 176.117 0.133 0.000 1.050 58 I CA -0.285 61.105 61.300 0.149 0.000 1.245 58 I CB 0.579 38.661 38.000 0.137 0.000 1.405 58 I HN 0.618 nan 8.210 nan 0.000 0.478 59 E N 4.461 124.712 120.200 0.086 0.000 2.283 59 E HA 0.127 4.477 4.350 -0.001 0.000 0.267 59 E C 0.749 177.363 176.600 0.023 0.000 1.045 59 E CA -0.563 55.867 56.400 0.050 0.000 0.884 59 E CB 1.630 31.352 29.700 0.035 0.000 1.106 59 E HN 0.540 nan 8.360 nan 0.000 0.408 60 E N 1.296 121.503 120.200 0.012 0.000 2.132 60 E HA -0.344 4.005 4.350 -0.001 0.000 0.218 60 E C 0.952 177.559 176.600 0.012 0.000 1.058 60 E CA 2.193 58.597 56.400 0.007 0.000 0.882 60 E CB 0.090 29.795 29.700 0.008 0.000 0.774 60 E HN 0.456 nan 8.360 nan 0.000 0.467 61 D N -0.450 119.957 120.400 0.013 0.000 2.264 61 D HA -0.117 4.523 4.640 -0.001 0.000 0.208 61 D C 1.639 177.949 176.300 0.018 0.000 0.966 61 D CA 0.971 54.979 54.000 0.014 0.000 0.864 61 D CB -0.104 40.701 40.800 0.009 0.000 0.933 61 D HN 0.452 nan 8.370 nan 0.000 0.499 62 E N -0.002 120.210 120.200 0.021 0.000 2.122 62 E HA -0.046 4.303 4.350 -0.001 0.000 0.190 62 E C 1.976 178.609 176.600 0.056 0.000 0.977 62 E CA -0.023 56.393 56.400 0.027 0.000 0.820 62 E CB 0.042 29.753 29.700 0.017 0.000 0.770 62 E HN 0.079 nan 8.360 nan 0.000 0.462 63 L N 2.046 123.293 121.223 0.040 0.000 2.083 63 L HA -0.163 4.176 4.340 -0.001 0.000 0.209 63 L C 2.282 179.196 176.870 0.073 0.000 1.083 63 L CA 1.691 56.547 54.840 0.027 0.000 0.752 63 L CB -0.223 41.772 42.059 -0.108 0.000 0.899 63 L HN -0.088 nan 8.230 nan 0.000 0.433 64 K N -0.564 119.864 120.400 0.046 0.000 2.160 64 K HA -0.150 4.169 4.320 -0.001 0.000 0.206 64 K C 1.365 177.992 176.600 0.044 0.000 1.047 64 K CA 1.561 57.871 56.287 0.038 0.000 0.930 64 K CB -0.170 32.345 32.500 0.024 0.000 0.720 64 K HN 0.425 nan 8.250 nan 0.000 0.450 65 L N 0.678 121.940 121.223 0.065 0.000 2.791 65 L HA 0.146 4.486 4.340 -0.001 0.000 0.239 65 L C 1.048 177.980 176.870 0.104 0.000 1.203 65 L CA -0.516 54.359 54.840 0.058 0.000 1.002 65 L CB -0.158 41.920 42.059 0.032 0.000 1.295 65 L HN 0.120 nan 8.230 nan 0.000 0.504 66 F N 0.904 120.860 119.950 0.010 0.000 2.154 66 F HA -0.263 4.263 4.527 -0.001 0.000 0.301 66 F C 1.872 177.782 175.800 0.183 0.000 1.087 66 F CA 1.645 59.707 58.000 0.104 0.000 1.274 66 F CB 0.185 39.270 39.000 0.142 0.000 1.009 66 F HN 0.067 nan 8.300 nan 0.000 0.485 67 L N 0.307 121.552 121.223 0.037 0.000 2.201 67 L HA -0.141 4.198 4.340 -0.001 0.000 0.212 67 L C 2.192 179.143 176.870 0.134 0.000 1.105 67 L CA 1.531 56.383 54.840 0.019 0.000 0.775 67 L CB -1.263 40.774 42.059 -0.036 0.000 0.913 67 L HN 0.279 nan 8.230 nan 0.000 0.440 68 Q N -1.183 118.655 119.800 0.064 0.000 2.482 68 Q HA -0.090 4.249 4.340 -0.001 0.000 0.209 68 Q C 1.536 177.551 176.000 0.024 0.000 0.961 68 Q CA 0.523 56.358 55.803 0.054 0.000 0.945 68 Q CB -0.135 28.618 28.738 0.026 0.000 1.012 68 Q HN 0.599 nan 8.270 nan 0.000 0.515 69 N N -0.777 117.907 118.700 -0.027 0.000 2.396 69 N HA -0.069 4.671 4.740 -0.001 0.000 0.180 69 N C 0.590 176.011 175.510 -0.149 0.000 1.028 69 N CA 0.873 53.830 53.050 -0.155 0.000 0.893 69 N CB 0.172 38.474 38.487 -0.307 0.000 0.967 69 N HN 0.169 nan 8.380 nan 0.000 0.440 70 F N -0.056 119.964 119.950 0.118 0.000 2.505 70 F HA 0.327 4.853 4.527 -0.001 0.000 0.289 70 F C 0.483 176.363 175.800 0.134 0.000 1.101 70 F CA 0.176 58.284 58.000 0.181 0.000 1.446 70 F CB 0.459 39.551 39.000 0.153 0.000 1.123 70 F HN -0.274 nan 8.300 nan 0.000 0.564 71 K N -0.260 120.297 120.400 0.262 0.000 2.601 71 K HA 0.595 4.914 4.320 -0.001 0.000 0.249 71 K C 0.380 177.040 176.600 0.101 0.000 0.966 71 K CA -0.065 56.317 56.287 0.158 0.000 0.827 71 K CB 1.459 34.052 32.500 0.155 0.000 1.178 71 K HN -0.051 nan 8.250 nan 0.000 0.437 72 A N 2.672 125.530 122.820 0.063 0.000 1.927 72 A HA -0.196 4.123 4.320 -0.001 0.000 0.220 72 A C 0.844 178.448 177.584 0.035 0.000 1.185 72 A CA 2.322 54.380 52.037 0.035 0.000 0.639 72 A CB -0.499 18.513 19.000 0.019 0.000 0.820 72 A HN 0.800 nan 8.150 nan 0.000 0.451 73 D N -0.863 119.561 120.400 0.040 0.000 2.525 73 D HA 0.515 5.154 4.640 -0.001 0.000 0.229 73 D C 0.351 176.676 176.300 0.042 0.000 1.202 73 D CA 0.250 54.271 54.000 0.034 0.000 0.828 73 D CB -0.676 40.141 40.800 0.028 0.000 1.008 73 D HN 0.430 nan 8.370 nan 0.000 0.493 74 A N 1.094 123.948 122.820 0.056 0.000 2.386 74 A HA 0.407 4.726 4.320 -0.001 0.000 0.246 74 A C 0.817 178.423 177.584 0.037 0.000 1.089 74 A CA -0.682 51.390 52.037 0.059 0.000 0.790 74 A CB 0.262 19.316 19.000 0.089 0.000 1.042 74 A HN 0.454 nan 8.150 nan 0.000 0.497 75 R N 0.582 121.100 120.500 0.029 0.000 2.694 75 R HA 0.505 4.845 4.340 -0.001 0.000 0.268 75 R C 0.149 176.448 176.300 -0.003 0.000 1.061 75 R CA 0.139 56.247 56.100 0.014 0.000 1.133 75 R CB 0.378 30.686 30.300 0.013 0.000 1.020 75 R HN 0.760 nan 8.270 nan 0.000 0.475 76 A N 3.948 126.766 122.820 -0.003 0.000 2.407 76 A HA 0.277 4.596 4.320 -0.001 0.000 0.248 76 A C 0.229 177.794 177.584 -0.032 0.000 1.082 76 A CA -0.727 51.304 52.037 -0.010 0.000 0.785 76 A CB 0.252 19.253 19.000 0.000 0.000 1.020 76 A HN 0.683 nan 8.150 nan 0.000 0.489 77 L N 1.629 122.821 121.223 -0.052 0.000 2.417 77 L HA 0.266 4.605 4.340 -0.001 0.000 0.268 77 L C 1.407 178.264 176.870 -0.022 0.000 1.158 77 L CA -0.460 54.333 54.840 -0.078 0.000 0.819 77 L CB 0.813 42.793 42.059 -0.133 0.000 1.112 77 L HN 0.967 nan 8.230 nan 0.000 0.458 78 T N -2.678 111.872 114.554 -0.006 0.000 2.726 78 T HA 0.035 4.385 4.350 -0.001 0.000 0.294 78 T C 0.705 175.419 174.700 0.023 0.000 1.013 78 T CA -0.742 61.366 62.100 0.012 0.000 0.996 78 T CB 0.761 69.640 68.868 0.019 0.000 1.016 78 T HN 0.496 nan 8.240 nan 0.000 0.529 79 D N 0.760 121.175 120.400 0.025 0.000 2.219 79 D HA 0.019 4.658 4.640 -0.001 0.000 0.205 79 D C 2.241 178.567 176.300 0.044 0.000 0.970 79 D CA 1.351 55.369 54.000 0.031 0.000 0.851 79 D CB -0.826 39.989 40.800 0.025 0.000 0.943 79 D HN 0.790 nan 8.370 nan 0.000 0.488 80 G N 0.918 109.744 108.800 0.043 0.000 2.414 80 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.215 80 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.215 80 G C 1.528 176.473 174.900 0.076 0.000 1.188 80 G CA 0.363 45.494 45.100 0.051 0.000 0.783 80 G HN 0.258 nan 8.290 nan 0.000 0.537 81 E N -0.128 120.122 120.200 0.084 0.000 2.085 81 E HA -0.124 4.225 4.350 -0.001 0.000 0.194 81 E C 2.750 179.460 176.600 0.184 0.000 0.994 81 E CA 1.591 58.072 56.400 0.136 0.000 0.801 81 E CB -0.199 29.570 29.700 0.115 0.000 0.743 81 E HN 0.339 nan 8.360 nan 0.000 0.453 82 T N 1.007 115.641 114.554 0.134 0.000 2.777 82 T HA -0.090 4.260 4.350 -0.001 0.000 0.266 82 T C 1.663 176.455 174.700 0.155 0.000 1.040 82 T CA 0.821 63.013 62.100 0.154 0.000 1.141 82 T CB 0.022 68.936 68.868 0.077 0.000 0.868 82 T HN -0.026 nan 8.240 nan 0.000 0.444 83 K N 1.070 121.538 120.400 0.113 0.000 2.097 83 K HA 0.020 4.339 4.320 -0.001 0.000 0.205 83 K C 2.482 179.157 176.600 0.125 0.000 1.050 83 K CA 1.107 57.450 56.287 0.095 0.000 0.938 83 K CB -0.971 31.569 32.500 0.066 0.000 0.718 83 K HN 0.316 nan 8.250 nan 0.000 0.442 84 T N 1.696 116.342 114.554 0.153 0.000 2.737 84 T HA -0.096 4.253 4.350 -0.001 0.000 0.265 84 T C 1.540 176.401 174.700 0.267 0.000 1.038 84 T CA 0.768 62.969 62.100 0.170 0.000 1.144 84 T CB -0.283 68.668 68.868 0.138 0.000 0.866 84 T HN 0.036 nan 8.240 nan 0.000 0.434 85 F N 2.029 122.055 119.950 0.127 0.000 2.046 85 F HA -0.062 4.464 4.527 -0.001 0.000 0.297 85 F C 2.125 177.923 175.800 -0.002 0.000 1.123 85 F CA 0.659 58.709 58.000 0.084 0.000 1.199 85 F CB -1.165 37.883 39.000 0.079 0.000 0.972 85 F HN 0.054 nan 8.300 nan 0.000 0.474 86 L N 1.000 122.323 121.223 0.167 0.000 2.042 86 L HA -0.198 4.141 4.340 -0.001 0.000 0.210 86 L C 2.431 179.338 176.870 0.061 0.000 1.076 86 L CA 2.082 56.942 54.840 0.032 0.000 0.749 86 L CB -1.179 40.893 42.059 0.021 0.000 0.893 86 L HN 0.195 nan 8.230 nan 0.000 0.432 87 K N -0.662 119.792 120.400 0.091 0.000 2.026 87 K HA -0.152 4.167 4.320 -0.001 0.000 0.208 87 K C 1.982 178.628 176.600 0.077 0.000 1.048 87 K CA 1.362 57.694 56.287 0.075 0.000 0.929 87 K CB -0.238 32.309 32.500 0.077 0.000 0.713 87 K HN 0.417 nan 8.250 nan 0.000 0.439 88 A N 0.723 123.607 122.820 0.108 0.000 1.908 88 A HA -0.105 4.214 4.320 -0.001 0.000 0.218 88 A C 2.339 179.947 177.584 0.039 0.000 1.181 88 A CA 2.087 54.178 52.037 0.090 0.000 0.627 88 A CB -1.083 18.002 19.000 0.143 0.000 0.818 88 A HN 0.576 nan 8.150 nan 0.000 0.445 89 G N -0.949 107.870 108.800 0.032 0.000 2.426 89 G HA2 -0.040 3.919 3.960 -0.001 0.000 0.214 89 G HA3 -0.040 3.919 3.960 -0.001 0.000 0.214 89 G C 0.558 175.485 174.900 0.045 0.000 1.156 89 G CA 0.839 45.957 45.100 0.030 0.000 0.802 89 G HN 0.491 nan 8.290 nan 0.000 0.534 90 D N 0.573 121.000 120.400 0.045 0.000 2.600 90 D HA 0.308 4.948 4.640 -0.001 0.000 0.226 90 D C 1.608 177.933 176.300 0.041 0.000 1.119 90 D CA -0.063 53.967 54.000 0.049 0.000 1.051 90 D CB 0.176 40.999 40.800 0.039 0.000 1.106 90 D HN 0.023 nan 8.370 nan 0.000 0.491 91 S N 1.509 117.233 115.700 0.040 0.000 2.387 91 S HA -0.153 4.316 4.470 -0.001 0.000 0.226 91 S C 1.256 175.873 174.600 0.029 0.000 1.026 91 S CA 1.016 59.235 58.200 0.031 0.000 0.972 91 S CB -0.089 63.126 63.200 0.025 0.000 0.814 91 S HN 0.678 nan 8.310 nan 0.000 0.477 92 D N 0.446 120.868 120.400 0.037 0.000 2.363 92 D HA 0.196 4.836 4.640 -0.001 0.000 0.226 92 D C 1.286 177.599 176.300 0.021 0.000 1.020 92 D CA 0.727 54.747 54.000 0.033 0.000 0.892 92 D CB -0.799 40.031 40.800 0.050 0.000 0.900 92 D HN 0.366 nan 8.370 nan 0.000 0.531 93 G N 1.555 110.367 108.800 0.019 0.000 2.189 93 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.267 93 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.267 93 G C 0.645 175.540 174.900 -0.007 0.000 0.975 93 G CA 0.572 45.677 45.100 0.009 0.000 0.644 93 G HN 0.553 nan 8.290 nan 0.000 0.537 94 D N 0.089 120.478 120.400 -0.019 0.000 2.378 94 D HA 0.329 4.968 4.640 -0.001 0.000 0.227 94 D C 1.891 178.152 176.300 -0.065 0.000 1.012 94 D CA 0.838 54.802 54.000 -0.061 0.000 0.905 94 D CB -0.786 39.941 40.800 -0.122 0.000 0.895 94 D HN 1.641 nan 8.370 nan 0.000 0.532 95 G N 0.213 108.995 108.800 -0.029 0.000 2.179 95 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.260 95 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.260 95 G C 0.175 175.065 174.900 -0.016 0.000 0.977 95 G CA 0.598 45.686 45.100 -0.021 0.000 0.641 95 G HN 0.732 nan 8.290 nan 0.000 0.533 96 K N -0.960 119.434 120.400 -0.011 0.000 2.430 96 K HA 0.830 5.149 4.320 -0.001 0.000 0.268 96 K C -0.843 175.838 176.600 0.135 0.000 1.043 96 K CA -1.360 54.953 56.287 0.042 0.000 0.899 96 K CB 1.708 34.216 32.500 0.014 0.000 1.472 96 K HN 0.088 nan 8.250 nan 0.000 0.451 97 I N 1.669 122.379 120.570 0.233 0.000 2.390 97 I HA 0.299 4.468 4.170 -0.001 0.000 0.283 97 I C 0.158 176.539 176.117 0.441 0.000 1.016 97 I CA -0.587 60.885 61.300 0.288 0.000 1.151 97 I CB 1.544 39.691 38.000 0.244 0.000 1.293 97 I HN 0.844 nan 8.210 nan 0.000 0.458 98 G N 3.540 112.546 108.800 0.343 0.000 2.537 98 G HA2 0.321 4.280 3.960 -0.001 0.000 0.297 98 G HA3 0.321 4.280 3.960 -0.001 0.000 0.297 98 G C 0.786 175.323 174.900 -0.606 0.000 1.310 98 G CA -0.421 44.677 45.100 -0.002 0.000 1.027 98 G HN 0.368 nan 8.290 nan 0.000 0.505 99 V N -0.302 118.995 119.914 -1.029 0.000 2.407 99 V HA -0.102 4.017 4.120 -0.001 0.000 0.248 99 V C 2.207 178.078 176.094 -0.372 0.000 1.055 99 V CA 2.709 64.342 62.300 -1.112 0.000 1.049 99 V CB -0.486 30.931 31.823 -0.677 0.000 0.662 99 V HN 0.638 nan 8.190 nan 0.000 0.455 100 D N -0.159 120.116 120.400 -0.207 0.000 2.097 100 D HA -0.134 4.505 4.640 -0.001 0.000 0.197 100 D C 1.916 178.195 176.300 -0.035 0.000 0.984 100 D CA 1.509 55.463 54.000 -0.078 0.000 0.826 100 D CB -0.446 40.331 40.800 -0.038 0.000 0.973 100 D HN 0.452 nan 8.370 nan 0.000 0.460 101 D N 0.255 120.648 120.400 -0.011 0.000 2.126 101 D HA -0.181 4.458 4.640 -0.001 0.000 0.190 101 D C 1.810 178.146 176.300 0.060 0.000 1.001 101 D CA 0.663 54.685 54.000 0.038 0.000 0.841 101 D CB -0.438 40.415 40.800 0.088 0.000 0.949 101 D HN 0.375 nan 8.370 nan 0.000 0.446 102 W N 1.580 122.797 121.300 -0.138 0.000 2.354 102 W HA -0.214 4.445 4.660 -0.001 0.000 0.315 102 W C 1.822 178.292 176.519 -0.081 0.000 1.206 102 W CA 1.987 59.291 57.345 -0.069 0.000 1.290 102 W CB -0.695 28.697 29.460 -0.115 0.000 1.152 102 W HN -0.045 nan 8.180 nan 0.000 0.489 103 T N 1.704 116.251 114.554 -0.011 0.000 2.684 103 T HA -0.183 4.167 4.350 -0.001 0.000 0.267 103 T C 2.109 176.713 174.700 -0.160 0.000 1.036 103 T CA 2.459 64.508 62.100 -0.084 0.000 1.148 103 T CB -0.851 68.032 68.868 0.024 0.000 0.863 103 T HN 0.264 nan 8.240 nan 0.000 0.436 104 A N 1.098 123.857 122.820 -0.102 0.000 1.877 104 A HA 0.005 4.324 4.320 -0.001 0.000 0.216 104 A C 2.267 179.786 177.584 -0.109 0.000 1.186 104 A CA 1.365 53.353 52.037 -0.081 0.000 0.620 104 A CB -0.810 18.167 19.000 -0.038 0.000 0.822 104 A HN 0.419 nan 8.150 nan 0.000 0.443 105 L N -0.215 120.926 121.223 -0.136 0.000 2.093 105 L HA -0.072 4.267 4.340 -0.001 0.000 0.208 105 L C 2.312 179.041 176.870 -0.235 0.000 1.085 105 L CA 1.681 56.450 54.840 -0.118 0.000 0.755 105 L CB -0.316 41.702 42.059 -0.068 0.000 0.904 105 L HN 0.136 nan 8.230 nan 0.000 0.435 106 V N -0.433 119.134 119.914 -0.578 0.000 2.427 106 V HA -0.185 3.934 4.120 -0.001 0.000 0.248 106 V C 2.185 178.056 176.094 -0.372 0.000 1.051 106 V CA 1.416 63.207 62.300 -0.849 0.000 1.048 106 V CB -0.693 30.430 31.823 -1.166 0.000 0.666 106 V HN 0.355 nan 8.190 nan 0.000 0.456 107 K N 0.236 120.490 120.400 -0.244 0.000 2.476 107 K HA 0.348 4.667 4.320 -0.001 0.000 0.196 107 K C 0.645 177.204 176.600 -0.069 0.000 1.025 107 K CA 0.235 56.446 56.287 -0.127 0.000 1.138 107 K CB -0.119 32.322 32.500 -0.097 0.000 0.860 107 K HN 0.475 nan 8.250 nan 0.000 0.515 108 A N 0.000 122.788 122.820 -0.054 0.000 2.254 108 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 108 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 108 A CB 0.000 19.013 19.000 0.021 0.000 0.831 108 A HN 0.000 nan 8.150 nan 0.000 0.486