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 2otj_1_V DATA FIRST_RESID 1 DATA SEQUENCE TVLHVQEIRD MTPAEREAEL DDLKTELLNA RAVQAAGGAP ENPGRIKELR DATA SEQUENCE KAIARIKTIQ GEEGD 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.571 174.700 -0.215 0.000 1.109 1 T CA 0.000 61.986 62.100 -0.191 0.000 1.349 1 T CB 0.000 68.825 68.868 -0.072 0.000 0.612 2 V N 2.175 122.030 119.914 -0.098 0.000 2.809 2 V HA 0.349 4.469 4.120 0.000 0.000 0.256 2 V C 1.027 177.116 176.094 -0.008 0.000 1.080 2 V CA 1.132 63.425 62.300 -0.012 0.000 1.102 2 V CB -0.394 31.430 31.823 0.003 0.000 0.705 2 V HN 0.519 nan 8.190 nan 0.000 0.475 3 L N 0.532 121.684 121.223 -0.120 0.000 2.319 3 L HA 0.603 4.943 4.340 0.000 0.000 0.281 3 L C -0.547 176.210 176.870 -0.188 0.000 1.005 3 L CA -0.521 54.281 54.840 -0.062 0.000 0.828 3 L CB 0.930 42.968 42.059 -0.034 0.000 1.227 3 L HN 0.222 nan 8.230 nan 0.000 0.415 4 H N 2.249 121.319 119.070 -0.000 0.000 2.544 4 H HA 0.440 4.996 4.556 -0.000 0.000 0.342 4 H C 1.126 176.454 175.328 -0.000 0.000 1.185 4 H CA -0.471 55.577 56.048 -0.000 0.000 1.264 4 H CB 1.318 31.080 29.762 -0.000 0.000 1.607 4 H HN 0.374 nan 8.280 nan 0.000 0.550 5 V N 0.453 120.442 119.914 0.124 0.000 2.343 5 V HA -0.251 3.869 4.120 0.000 0.000 0.247 5 V C 2.065 178.194 176.094 0.059 0.000 1.051 5 V CA 1.749 64.088 62.300 0.065 0.000 1.036 5 V CB -0.538 31.313 31.823 0.048 0.000 0.654 5 V HN 0.707 nan 8.190 nan 0.000 0.451 6 Q N 0.069 119.910 119.800 0.067 0.000 2.030 6 Q HA -0.254 4.086 4.340 0.000 0.000 0.204 6 Q C 2.344 178.365 176.000 0.035 0.000 0.986 6 Q CA 2.037 57.862 55.803 0.037 0.000 0.843 6 Q CB -0.261 28.488 28.738 0.018 0.000 0.904 6 Q HN 0.727 nan 8.270 nan 0.000 0.420 7 E N 0.317 120.549 120.200 0.053 0.000 2.160 7 E HA -0.191 4.159 4.350 0.000 0.000 0.195 7 E C 1.906 178.528 176.600 0.037 0.000 0.991 7 E CA 0.914 57.342 56.400 0.046 0.000 0.810 7 E CB -0.151 29.594 29.700 0.075 0.000 0.742 7 E HN 0.439 nan 8.360 nan 0.000 0.466 8 I N 0.526 121.118 120.570 0.038 0.000 2.500 8 I HA -0.156 4.014 4.170 0.000 0.000 0.252 8 I C 2.363 178.491 176.117 0.018 0.000 1.142 8 I CA 0.718 62.032 61.300 0.025 0.000 1.451 8 I CB -0.146 37.867 38.000 0.021 0.000 1.093 8 I HN 0.000 nan 8.210 nan 0.000 0.430 9 R N 0.532 121.044 120.500 0.019 0.000 2.193 9 R HA -0.066 4.274 4.340 0.000 0.000 0.213 9 R C 1.146 177.453 176.300 0.011 0.000 1.055 9 R CA 0.772 56.880 56.100 0.014 0.000 0.995 9 R CB -0.140 30.168 30.300 0.013 0.000 0.893 9 R HN 0.303 nan 8.270 nan 0.000 0.459 10 D N 0.401 120.808 120.400 0.012 0.000 2.347 10 D HA 0.015 4.655 4.640 0.000 0.000 0.215 10 D C 0.653 176.958 176.300 0.009 0.000 0.976 10 D CA 0.738 54.744 54.000 0.009 0.000 0.884 10 D CB 0.194 41.000 40.800 0.009 0.000 0.915 10 D HN 0.149 nan 8.370 nan 0.000 0.526 11 M N -0.126 119.480 119.600 0.010 0.000 2.255 11 M HA 0.100 4.580 4.480 0.000 0.000 0.336 11 M C 0.846 177.150 176.300 0.007 0.000 1.135 11 M CA 0.136 55.441 55.300 0.009 0.000 1.145 11 M CB 1.287 33.893 32.600 0.010 0.000 1.473 11 M HN -0.283 nan 8.290 nan 0.000 0.462 12 T N 1.143 115.700 114.554 0.005 0.000 2.899 12 T HA 0.203 4.553 4.350 0.000 0.000 0.284 12 T C -1.772 172.930 174.700 0.004 0.000 1.004 12 T CA -1.734 60.368 62.100 0.004 0.000 1.043 12 T CB 0.993 69.863 68.868 0.003 0.000 1.013 12 T HN 0.391 nan 8.240 nan 0.000 0.518 13 P HA -0.102 nan 4.420 nan 0.000 0.217 13 P C 0.831 178.133 177.300 0.003 0.000 1.148 13 P CA 1.127 64.229 63.100 0.003 0.000 0.834 13 P CB 0.100 31.802 31.700 0.003 0.000 0.783 14 A N -0.820 122.002 122.820 0.003 0.000 2.021 14 A HA -0.097 4.223 4.320 0.000 0.000 0.216 14 A C 2.036 179.622 177.584 0.003 0.000 1.163 14 A CA 0.939 52.978 52.037 0.003 0.000 0.676 14 A CB -0.724 18.277 19.000 0.002 0.000 0.818 14 A HN 0.153 nan 8.150 nan 0.000 0.453 15 E N -0.131 120.071 120.200 0.004 0.000 2.152 15 E HA -0.122 4.228 4.350 0.000 0.000 0.192 15 E C 2.181 178.784 176.600 0.005 0.000 0.983 15 E CA 0.704 57.107 56.400 0.004 0.000 0.818 15 E CB -0.093 29.610 29.700 0.005 0.000 0.758 15 E HN 0.523 nan 8.360 nan 0.000 0.467 16 R N 0.841 121.344 120.500 0.005 0.000 2.073 16 R HA -0.080 4.260 4.340 0.000 0.000 0.229 16 R C 2.081 178.383 176.300 0.003 0.000 1.120 16 R CA 0.976 57.078 56.100 0.004 0.000 0.967 16 R CB -0.120 30.183 30.300 0.004 0.000 0.862 16 R HN 0.195 nan 8.270 nan 0.000 0.436 17 E N 0.556 120.758 120.200 0.002 0.000 2.204 17 E HA -0.125 4.225 4.350 0.000 0.000 0.194 17 E C 1.897 178.498 176.600 0.002 0.000 0.989 17 E CA 0.979 57.380 56.400 0.002 0.000 0.824 17 E CB 0.032 29.733 29.700 0.002 0.000 0.756 17 E HN 0.344 nan 8.360 nan 0.000 0.477 18 A N 1.031 123.852 122.820 0.002 0.000 1.930 18 A HA -0.156 4.164 4.320 0.000 0.000 0.215 18 A C 2.006 179.591 177.584 0.002 0.000 1.176 18 A CA 1.234 53.272 52.037 0.002 0.000 0.632 18 A CB -0.157 18.844 19.000 0.003 0.000 0.819 18 A HN 0.081 nan 8.150 nan 0.000 0.445 19 E N -0.323 119.878 120.200 0.003 0.000 2.152 19 E HA -0.114 4.236 4.350 0.000 0.000 0.192 19 E C 1.713 178.313 176.600 0.001 0.000 0.983 19 E CA 0.797 57.198 56.400 0.003 0.000 0.818 19 E CB -0.317 29.386 29.700 0.004 0.000 0.758 19 E HN 0.371 nan 8.360 nan 0.000 0.467 20 L N 0.955 122.179 121.223 0.001 0.000 1.994 20 L HA -0.157 4.183 4.340 0.000 0.000 0.208 20 L C 1.610 178.480 176.870 -0.001 0.000 1.071 20 L CA 2.117 56.957 54.840 -0.000 0.000 0.745 20 L CB -0.685 41.374 42.059 -0.000 0.000 0.892 20 L HN 0.128 nan 8.230 nan 0.000 0.431 21 D N -0.526 119.873 120.400 -0.000 0.000 2.149 21 D HA -0.184 4.456 4.640 0.000 0.000 0.198 21 D C 1.733 178.033 176.300 -0.000 0.000 0.990 21 D CA 1.312 55.312 54.000 -0.000 0.000 0.839 21 D CB -0.075 40.725 40.800 0.000 0.000 0.948 21 D HN 0.418 nan 8.370 nan 0.000 0.460 22 D N 0.470 120.870 120.400 -0.000 0.000 2.084 22 D HA -0.076 4.564 4.640 0.000 0.000 0.194 22 D C 2.455 178.754 176.300 -0.001 0.000 0.990 22 D CA 0.393 54.393 54.000 -0.000 0.000 0.826 22 D CB -0.374 40.427 40.800 0.001 0.000 0.971 22 D HN 0.204 nan 8.370 nan 0.000 0.453 23 L N 0.651 121.873 121.223 -0.002 0.000 2.012 23 L HA -0.193 4.147 4.340 0.000 0.000 0.210 23 L C 2.439 179.307 176.870 -0.004 0.000 1.073 23 L CA 1.250 56.088 54.840 -0.003 0.000 0.748 23 L CB -0.330 41.726 42.059 -0.005 0.000 0.891 23 L HN 0.006 nan 8.230 nan 0.000 0.431 24 K N -0.646 119.752 120.400 -0.003 0.000 2.074 24 K HA -0.176 4.144 4.320 0.000 0.000 0.209 24 K C 2.067 178.665 176.600 -0.002 0.000 1.048 24 K CA 1.944 58.229 56.287 -0.003 0.000 0.926 24 K CB -0.269 32.230 32.500 -0.002 0.000 0.713 24 K HN 0.317 nan 8.250 nan 0.000 0.444 25 T N 0.726 115.279 114.554 -0.002 0.000 2.777 25 T HA -0.161 4.189 4.350 0.000 0.000 0.266 25 T C 1.713 176.412 174.700 -0.002 0.000 1.040 25 T CA 1.220 63.319 62.100 -0.002 0.000 1.141 25 T CB -0.101 68.767 68.868 -0.001 0.000 0.868 25 T HN 0.355 nan 8.240 nan 0.000 0.444 26 E N 0.292 120.490 120.200 -0.002 0.000 2.110 26 E HA -0.144 4.206 4.350 0.000 0.000 0.193 26 E C 2.134 178.732 176.600 -0.003 0.000 0.988 26 E CA 0.799 57.197 56.400 -0.003 0.000 0.804 26 E CB -0.135 29.563 29.700 -0.003 0.000 0.745 26 E HN 0.261 nan 8.360 nan 0.000 0.458 27 L N 0.643 121.864 121.223 -0.004 0.000 1.994 27 L HA -0.151 4.189 4.340 0.000 0.000 0.208 27 L C 2.314 179.182 176.870 -0.003 0.000 1.071 27 L CA 1.356 56.194 54.840 -0.004 0.000 0.745 27 L CB -0.632 41.424 42.059 -0.005 0.000 0.892 27 L HN 0.232 nan 8.230 nan 0.000 0.431 28 L N 0.080 121.301 121.223 -0.003 0.000 2.042 28 L HA -0.232 4.108 4.340 0.000 0.000 0.210 28 L C 2.236 179.105 176.870 -0.002 0.000 1.076 28 L CA 1.813 56.651 54.840 -0.002 0.000 0.749 28 L CB -0.956 41.102 42.059 -0.002 0.000 0.893 28 L HN 0.409 nan 8.230 nan 0.000 0.432 29 N N -0.293 118.406 118.700 -0.002 0.000 2.270 29 N HA -0.080 4.660 4.740 0.000 0.000 0.181 29 N C 1.797 177.306 175.510 -0.002 0.000 1.016 29 N CA 1.307 54.356 53.050 -0.002 0.000 0.870 29 N CB -0.339 38.147 38.487 -0.001 0.000 0.979 29 N HN 0.498 nan 8.380 nan 0.000 0.431 30 A N 1.706 124.525 122.820 -0.002 0.000 1.898 30 A HA -0.074 4.246 4.320 0.000 0.000 0.216 30 A C 2.277 179.859 177.584 -0.003 0.000 1.181 30 A CA 0.995 53.030 52.037 -0.003 0.000 0.620 30 A CB -0.372 18.626 19.000 -0.003 0.000 0.819 30 A HN 0.190 nan 8.150 nan 0.000 0.442 31 R N -0.500 119.998 120.500 -0.003 0.000 2.096 31 R HA -0.068 4.272 4.340 0.000 0.000 0.235 31 R C 2.473 178.772 176.300 -0.002 0.000 1.127 31 R CA 1.160 57.259 56.100 -0.002 0.000 0.968 31 R CB -0.448 29.851 30.300 -0.002 0.000 0.861 31 R HN 0.517 nan 8.270 nan 0.000 0.440 32 A N 0.645 123.464 122.820 -0.002 0.000 1.877 32 A HA -0.120 4.200 4.320 0.000 0.000 0.216 32 A C 2.339 179.922 177.584 -0.001 0.000 1.186 32 A CA 1.397 53.434 52.037 -0.001 0.000 0.620 32 A CB -0.585 18.414 19.000 -0.001 0.000 0.822 32 A HN 0.120 nan 8.150 nan 0.000 0.443 33 V N 0.117 120.030 119.914 -0.001 0.000 2.407 33 V HA -0.315 3.805 4.120 0.000 0.000 0.248 33 V C 2.726 178.820 176.094 -0.001 0.000 1.055 33 V CA 2.357 64.656 62.300 -0.001 0.000 1.049 33 V CB -0.751 31.071 31.823 -0.001 0.000 0.662 33 V HN 0.788 nan 8.190 nan 0.000 0.455 34 Q N -0.114 119.685 119.800 -0.002 0.000 2.079 34 Q HA -0.166 4.174 4.340 0.000 0.000 0.200 34 Q C 2.241 178.240 176.000 -0.002 0.000 0.974 34 Q CA 1.722 57.524 55.803 -0.002 0.000 0.840 34 Q CB -0.268 28.468 28.738 -0.002 0.000 0.898 34 Q HN 0.618 nan 8.270 nan 0.000 0.430 35 A N 0.447 123.266 122.820 -0.002 0.000 2.019 35 A HA -0.034 4.286 4.320 0.000 0.000 0.219 35 A C 1.956 179.539 177.584 -0.001 0.000 1.164 35 A CA 1.475 53.511 52.037 -0.001 0.000 0.644 35 A CB -0.513 18.487 19.000 -0.001 0.000 0.805 35 A HN 0.485 nan 8.150 nan 0.000 0.449 36 A N -1.621 121.198 122.820 -0.001 0.000 2.337 36 A HA 0.449 4.769 4.320 0.000 0.000 0.227 36 A C 1.618 179.202 177.584 -0.001 0.000 1.259 36 A CA 0.935 52.972 52.037 -0.001 0.000 0.870 36 A CB -1.041 17.958 19.000 -0.001 0.000 0.927 36 A HN 1.796 nan 8.150 nan 0.000 0.497 37 G N -0.776 108.023 108.800 -0.001 0.000 2.203 37 G HA2 -0.114 3.846 3.960 0.000 0.000 0.263 37 G HA3 -0.114 3.846 3.960 0.000 0.000 0.263 37 G C 0.713 175.612 174.900 -0.001 0.000 1.012 37 G CA 0.291 45.390 45.100 -0.001 0.000 0.749 37 G HN 1.474 nan 8.290 nan 0.000 0.512 38 G N -0.470 108.329 108.800 -0.001 0.000 2.298 38 G HA2 0.569 4.529 3.960 0.000 0.000 0.263 38 G HA3 0.569 4.529 3.960 0.000 0.000 0.263 38 G C 1.120 176.019 174.900 -0.001 0.000 1.229 38 G CA 0.605 45.705 45.100 -0.001 0.000 0.976 38 G HN 1.365 nan 8.290 nan 0.000 0.459 39 A N 5.001 127.820 122.820 -0.001 0.000 2.067 39 A HA 0.132 4.452 4.320 0.000 0.000 0.217 39 A C 0.309 177.892 177.584 -0.001 0.000 1.156 39 A CA 0.601 52.638 52.037 -0.001 0.000 0.683 39 A CB -0.446 18.553 19.000 -0.001 0.000 0.808 39 A HN 0.575 nan 8.150 nan 0.000 0.455 40 P HA 0.021 nan 4.420 nan 0.000 0.285 40 P C -0.179 177.120 177.300 -0.001 0.000 1.521 40 P CA 0.161 63.260 63.100 -0.001 0.000 0.792 40 P CB -0.507 31.193 31.700 -0.001 0.000 1.613 41 E N 1.003 121.202 120.200 -0.001 0.000 2.605 41 E HA 0.211 4.561 4.350 0.000 0.000 0.255 41 E C 0.353 176.951 176.600 -0.002 0.000 1.369 41 E CA -0.210 56.189 56.400 -0.002 0.000 1.017 41 E CB 0.247 29.945 29.700 -0.002 0.000 1.086 41 E HN 0.082 nan 8.360 nan 0.000 0.605 42 N N 0.265 118.963 118.700 -0.003 0.000 3.111 42 N HA 0.090 4.830 4.740 0.000 0.000 0.200 42 N C -2.456 173.052 175.510 -0.004 0.000 1.464 42 N CA -0.502 52.546 53.050 -0.003 0.000 0.758 42 N CB 1.176 39.661 38.487 -0.003 0.000 1.548 42 N HN 0.146 nan 8.380 nan 0.000 0.595 43 P HA -0.177 nan 4.420 nan 0.000 0.219 43 P C 1.433 178.729 177.300 -0.006 0.000 1.149 43 P CA 1.473 64.570 63.100 -0.005 0.000 0.835 43 P CB 0.314 32.012 31.700 -0.004 0.000 0.778 44 G N -0.964 107.832 108.800 -0.007 0.000 2.403 44 G HA2 -0.204 3.756 3.960 0.000 0.000 0.216 44 G HA3 -0.204 3.756 3.960 0.000 0.000 0.216 44 G C 1.753 176.646 174.900 -0.011 0.000 1.154 44 G CA 0.293 45.388 45.100 -0.009 0.000 0.784 44 G HN 0.135 nan 8.290 nan 0.000 0.538 45 R N 0.133 120.627 120.500 -0.010 0.000 2.062 45 R HA 0.081 4.421 4.340 0.000 0.000 0.231 45 R C 2.490 178.783 176.300 -0.011 0.000 1.136 45 R CA 0.864 56.958 56.100 -0.011 0.000 0.948 45 R CB -1.047 29.248 30.300 -0.008 0.000 0.845 45 R HN 0.469 nan 8.270 nan 0.000 0.430 46 I N 1.270 121.835 120.570 -0.009 0.000 2.423 46 I HA -0.298 3.872 4.170 0.000 0.000 0.254 46 I C 2.432 178.543 176.117 -0.009 0.000 1.151 46 I CA 1.430 62.725 61.300 -0.008 0.000 1.421 46 I CB -0.049 37.948 38.000 -0.006 0.000 1.079 46 I HN 0.121 nan 8.210 nan 0.000 0.431 47 K N 0.356 120.750 120.400 -0.010 0.000 2.062 47 K HA -0.176 4.144 4.320 0.000 0.000 0.205 47 K C 1.971 178.562 176.600 -0.015 0.000 1.051 47 K CA 1.136 57.416 56.287 -0.012 0.000 0.941 47 K CB -0.005 32.489 32.500 -0.011 0.000 0.719 47 K HN 0.224 nan 8.250 nan 0.000 0.440 48 E N 1.226 121.415 120.200 -0.018 0.000 2.051 48 E HA -0.183 4.167 4.350 0.000 0.000 0.192 48 E C 2.148 178.734 176.600 -0.024 0.000 0.991 48 E CA 0.955 57.340 56.400 -0.025 0.000 0.799 48 E CB -0.297 29.385 29.700 -0.030 0.000 0.748 48 E HN 0.348 nan 8.360 nan 0.000 0.449 49 L N 0.486 121.698 121.223 -0.018 0.000 2.043 49 L HA -0.247 4.093 4.340 0.000 0.000 0.212 49 L C 2.685 179.547 176.870 -0.014 0.000 1.075 49 L CA 1.501 56.332 54.840 -0.015 0.000 0.752 49 L CB -0.357 41.695 42.059 -0.011 0.000 0.891 49 L HN 0.083 nan 8.230 nan 0.000 0.432 50 R N -0.222 120.270 120.500 -0.013 0.000 2.081 50 R HA -0.151 4.189 4.340 0.000 0.000 0.235 50 R C 2.353 178.645 176.300 -0.013 0.000 1.131 50 R CA 1.228 57.322 56.100 -0.011 0.000 0.960 50 R CB -0.223 30.072 30.300 -0.010 0.000 0.856 50 R HN 0.341 nan 8.270 nan 0.000 0.436 51 K N 0.350 120.739 120.400 -0.017 0.000 2.057 51 K HA -0.067 4.253 4.320 0.000 0.000 0.206 51 K C 2.210 178.797 176.600 -0.021 0.000 1.050 51 K CA 1.282 57.557 56.287 -0.019 0.000 0.935 51 K CB -0.139 32.346 32.500 -0.025 0.000 0.715 51 K HN 0.138 nan 8.250 nan 0.000 0.439 52 A N 1.670 124.475 122.820 -0.025 0.000 1.877 52 A HA -0.165 4.155 4.320 0.000 0.000 0.216 52 A C 2.100 179.675 177.584 -0.015 0.000 1.186 52 A CA 1.364 53.386 52.037 -0.025 0.000 0.620 52 A CB -0.651 18.334 19.000 -0.027 0.000 0.822 52 A HN 0.194 nan 8.150 nan 0.000 0.443 53 I N -0.255 120.307 120.570 -0.012 0.000 2.286 53 I HA -0.295 3.875 4.170 0.000 0.000 0.248 53 I C 2.948 179.061 176.117 -0.007 0.000 1.115 53 I CA 1.026 62.321 61.300 -0.008 0.000 1.392 53 I CB -0.434 37.562 38.000 -0.007 0.000 1.065 53 I HN 0.376 nan 8.210 nan 0.000 0.418 54 A N 1.075 123.890 122.820 -0.008 0.000 1.877 54 A HA -0.198 4.122 4.320 0.000 0.000 0.216 54 A C 2.428 180.009 177.584 -0.006 0.000 1.186 54 A CA 1.418 53.450 52.037 -0.007 0.000 0.620 54 A CB -0.557 18.438 19.000 -0.008 0.000 0.822 54 A HN 0.302 nan 8.150 nan 0.000 0.443 55 R N -0.499 119.996 120.500 -0.008 0.000 2.083 55 R HA -0.120 4.220 4.340 0.000 0.000 0.237 55 R C 2.065 178.363 176.300 -0.002 0.000 1.137 55 R CA 1.761 57.857 56.100 -0.006 0.000 0.951 55 R CB -0.617 29.676 30.300 -0.011 0.000 0.851 55 R HN 0.590 nan 8.270 nan 0.000 0.434 56 I N 1.061 121.630 120.570 -0.003 0.000 2.127 56 I HA -0.309 3.861 4.170 0.000 0.000 0.241 56 I C 2.245 178.362 176.117 0.000 0.000 1.075 56 I CA 1.548 62.848 61.300 -0.000 0.000 1.334 56 I CB -0.307 37.693 38.000 -0.001 0.000 1.040 56 I HN 0.151 nan 8.210 nan 0.000 0.405 57 K N 0.245 120.644 120.400 -0.001 0.000 2.103 57 K HA -0.152 4.168 4.320 0.000 0.000 0.207 57 K C 2.098 178.698 176.600 -0.000 0.000 1.048 57 K CA 1.957 58.244 56.287 -0.001 0.000 0.930 57 K CB -0.353 32.147 32.500 -0.002 0.000 0.716 57 K HN 0.339 nan 8.250 nan 0.000 0.444 58 T N 1.795 116.349 114.554 -0.000 0.000 2.708 58 T HA -0.105 4.245 4.350 0.000 0.000 0.266 58 T C 1.830 176.532 174.700 0.002 0.000 1.037 58 T CA 1.070 63.170 62.100 0.000 0.000 1.146 58 T CB -0.097 68.771 68.868 0.000 0.000 0.865 58 T HN 0.058 nan 8.240 nan 0.000 0.435 59 I N 1.666 122.238 120.570 0.003 0.000 2.179 59 I HA -0.145 4.025 4.170 0.000 0.000 0.242 59 I C 2.567 178.686 176.117 0.004 0.000 1.088 59 I CA 1.401 62.703 61.300 0.004 0.000 1.357 59 I CB -1.453 36.551 38.000 0.006 0.000 1.051 59 I HN 0.377 nan 8.210 nan 0.000 0.409 60 Q N 0.580 120.381 119.800 0.003 0.000 2.152 60 Q HA -0.176 4.164 4.340 0.000 0.000 0.206 60 Q C 2.317 178.318 176.000 0.002 0.000 0.985 60 Q CA 1.726 57.530 55.803 0.002 0.000 0.863 60 Q CB -0.446 28.293 28.738 0.002 0.000 0.904 60 Q HN 0.655 nan 8.270 nan 0.000 0.422 61 G N 0.856 109.657 108.800 0.002 0.000 2.404 61 G HA2 -0.245 3.715 3.960 0.000 0.000 0.215 61 G HA3 -0.245 3.715 3.960 0.000 0.000 0.215 61 G C 1.072 175.973 174.900 0.002 0.000 1.174 61 G CA 0.583 45.684 45.100 0.001 0.000 0.780 61 G HN 0.303 nan 8.290 nan 0.000 0.537 62 E N 0.466 120.667 120.200 0.002 0.000 2.058 62 E HA -0.125 4.225 4.350 0.000 0.000 0.194 62 E C 2.295 178.897 176.600 0.003 0.000 0.997 62 E CA 1.103 57.505 56.400 0.003 0.000 0.801 62 E CB -0.015 29.687 29.700 0.003 0.000 0.746 62 E HN 0.339 nan 8.360 nan 0.000 0.450 63 E N -0.527 119.675 120.200 0.003 0.000 2.482 63 E HA -0.010 4.340 4.350 0.000 0.000 0.196 63 E C 0.998 177.599 176.600 0.002 0.000 1.047 63 E CA 0.712 57.114 56.400 0.003 0.000 0.869 63 E CB 0.376 30.078 29.700 0.004 0.000 0.836 63 E HN 0.386 nan 8.360 nan 0.000 0.520 64 G N 2.151 110.952 108.800 0.002 0.000 2.212 64 G HA2 -0.244 3.716 3.960 0.000 0.000 0.255 64 G HA3 -0.244 3.716 3.960 0.000 0.000 0.255 64 G C -0.532 174.369 174.900 0.002 0.000 1.062 64 G CA 0.399 45.500 45.100 0.002 0.000 0.815 64 G HN 0.343 nan 8.290 nan 0.000 0.497 65 D N 0.000 120.401 120.400 0.002 0.000 0.000 65 D HA 0.000 4.640 4.640 0.000 0.000 0.000 65 D CA 0.000 54.001 54.000 0.002 0.000 0.000 65 D CB 0.000 40.801 40.800 0.002 0.000 0.000 65 D HN 0.000 nan 8.370 nan 0.000 0.000