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 1tyg_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLQLNGKDVK WKKDTGTIQD LLASYQLENK IVIVERNKEI IGKERYHEVE DATA SEQUENCE LCDRDVIEIV HFVGG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.348 176.300 0.080 0.000 1.140 1 M CA 0.000 55.365 55.300 0.108 0.000 0.988 1 M CB 0.000 32.640 32.600 0.067 0.000 1.302 2 L N 1.788 123.061 121.223 0.082 0.000 2.304 2 L HA 0.664 5.004 4.340 -0.000 0.000 0.268 2 L C -0.135 176.739 176.870 0.007 0.000 1.010 2 L CA -0.851 54.003 54.840 0.024 0.000 0.813 2 L CB 2.060 44.112 42.059 -0.012 0.000 1.315 2 L HN 0.632 nan 8.230 nan 0.000 0.445 3 Q N 1.937 121.721 119.800 -0.026 0.000 2.462 3 Q HA 0.442 4.782 4.340 -0.000 0.000 0.247 3 Q C -1.564 174.397 176.000 -0.065 0.000 1.044 3 Q CA -0.336 55.447 55.803 -0.033 0.000 0.803 3 Q CB 1.002 29.722 28.738 -0.030 0.000 1.190 3 Q HN 0.526 nan 8.270 nan 0.000 0.507 4 L N 4.347 125.526 121.223 -0.074 0.000 2.255 4 L HA 0.303 4.643 4.340 -0.000 0.000 0.289 4 L C -0.035 176.761 176.870 -0.125 0.000 1.046 4 L CA -0.608 54.152 54.840 -0.133 0.000 0.816 4 L CB 0.832 42.786 42.059 -0.174 0.000 1.197 4 L HN 0.734 nan 8.230 nan 0.000 0.427 5 N N 3.715 122.339 118.700 -0.127 0.000 2.701 5 N HA -0.244 4.496 4.740 -0.000 0.000 0.252 5 N C 1.035 176.502 175.510 -0.071 0.000 1.002 5 N CA 1.197 54.186 53.050 -0.102 0.000 0.758 5 N CB -0.738 37.676 38.487 -0.121 0.000 0.937 5 N HN 1.089 nan 8.380 nan 0.000 0.538 6 G N -1.373 107.392 108.800 -0.058 0.000 2.336 6 G HA2 -0.393 3.566 3.960 -0.000 0.000 0.233 6 G HA3 -0.393 3.566 3.960 -0.000 0.000 0.233 6 G C 0.190 175.074 174.900 -0.027 0.000 1.053 6 G CA 0.727 45.804 45.100 -0.038 0.000 0.625 6 G HN 0.688 nan 8.290 nan 0.000 0.511 7 K N 1.258 121.642 120.400 -0.027 0.000 2.258 7 K HA 0.348 4.668 4.320 -0.000 0.000 0.264 7 K C -1.020 175.578 176.600 -0.003 0.000 1.007 7 K CA -0.183 56.098 56.287 -0.010 0.000 0.941 7 K CB 0.297 32.794 32.500 -0.005 0.000 0.966 7 K HN 0.049 nan 8.250 nan 0.000 0.480 8 D N 3.249 123.656 120.400 0.012 0.000 2.443 8 D HA 0.178 4.818 4.640 -0.000 0.000 0.221 8 D C -0.873 175.455 176.300 0.046 0.000 1.097 8 D CA -0.266 53.748 54.000 0.022 0.000 0.865 8 D CB 1.015 41.827 40.800 0.020 0.000 1.034 8 D HN 0.246 nan 8.370 nan 0.000 0.511 9 V N 1.328 121.283 119.914 0.069 0.000 2.612 9 V HA 0.390 4.510 4.120 -0.000 0.000 0.301 9 V C 0.583 176.759 176.094 0.137 0.000 1.046 9 V CA -1.144 61.226 62.300 0.117 0.000 0.946 9 V CB 1.805 33.742 31.823 0.189 0.000 1.003 9 V HN 0.176 nan 8.190 nan 0.000 0.459 10 K N 3.916 124.391 120.400 0.126 0.000 2.378 10 K HA 0.098 4.418 4.320 -0.000 0.000 0.288 10 K C -0.397 176.323 176.600 0.200 0.000 1.057 10 K CA -0.137 56.224 56.287 0.123 0.000 0.971 10 K CB 0.459 32.994 32.500 0.058 0.000 0.975 10 K HN 0.866 nan 8.250 nan 0.000 0.475 11 W N 6.375 127.688 121.300 0.021 0.000 2.332 11 W HA 0.079 4.739 4.660 -0.000 0.000 0.306 11 W C 0.776 177.296 176.519 0.001 0.000 1.149 11 W CA -0.807 56.551 57.345 0.021 0.000 1.271 11 W CB 1.017 30.492 29.460 0.025 0.000 1.243 11 W HN 0.708 nan 8.180 nan 0.000 0.459 12 K N 5.130 124.962 120.400 -0.947 0.000 2.090 12 K HA -0.271 4.049 4.320 -0.000 0.000 0.218 12 K C 0.761 177.025 176.600 -0.560 0.000 1.055 12 K CA 2.957 58.804 56.287 -0.732 0.000 0.941 12 K CB -0.289 31.750 32.500 -0.767 0.000 0.722 12 K HN 0.416 nan 8.250 nan 0.000 0.458 13 K N -0.244 119.729 120.400 -0.712 0.000 2.331 13 K HA 0.246 4.566 4.320 -0.000 0.000 0.238 13 K C 0.629 177.181 176.600 -0.081 0.000 1.058 13 K CA 0.101 56.210 56.287 -0.297 0.000 0.871 13 K CB -0.003 32.360 32.500 -0.228 0.000 1.292 13 K HN 0.105 nan 8.250 nan 0.000 0.470 14 D N 0.121 120.511 120.400 -0.015 0.000 2.116 14 D HA -0.101 4.539 4.640 -0.000 0.000 0.193 14 D C 0.784 177.146 176.300 0.103 0.000 0.998 14 D CA 2.545 56.570 54.000 0.043 0.000 0.836 14 D CB 0.198 41.011 40.800 0.022 0.000 0.951 14 D HN 0.788 nan 8.370 nan 0.000 0.449 15 T N -3.232 111.394 114.554 0.120 0.000 2.926 15 T HA 0.731 5.081 4.350 -0.000 0.000 0.289 15 T C 0.146 174.995 174.700 0.249 0.000 1.054 15 T CA -0.490 61.701 62.100 0.151 0.000 1.015 15 T CB 2.565 71.491 68.868 0.095 0.000 1.167 15 T HN 0.161 nan 8.240 nan 0.000 0.526 16 G N 0.063 108.983 108.800 0.200 0.000 2.368 16 G HA2 0.566 4.526 3.960 -0.000 0.000 0.293 16 G HA3 0.566 4.526 3.960 -0.000 0.000 0.293 16 G C -0.967 173.968 174.900 0.058 0.000 1.467 16 G CA -0.262 44.962 45.100 0.207 0.000 0.804 16 G HN 1.259 nan 8.290 nan 0.000 0.535 17 T N -1.256 113.308 114.554 0.016 0.000 2.900 17 T HA 0.521 4.871 4.350 -0.000 0.000 0.295 17 T C 1.521 176.152 174.700 -0.114 0.000 1.044 17 T CA -0.733 61.351 62.100 -0.026 0.000 0.995 17 T CB 1.439 70.325 68.868 0.030 0.000 1.072 17 T HN 0.546 nan 8.240 nan 0.000 0.473 18 I N 1.267 121.761 120.570 -0.127 0.000 2.227 18 I HA -0.338 3.832 4.170 -0.000 0.000 0.250 18 I C 2.683 178.627 176.117 -0.289 0.000 1.087 18 I CA 2.509 63.664 61.300 -0.242 0.000 1.352 18 I CB -1.340 36.525 38.000 -0.225 0.000 1.043 18 I HN 0.934 nan 8.210 nan 0.000 0.425 19 Q N 1.283 120.998 119.800 -0.142 0.000 2.016 19 Q HA -0.217 4.122 4.340 -0.000 0.000 0.200 19 Q C 1.757 177.701 176.000 -0.093 0.000 0.978 19 Q CA 1.869 57.607 55.803 -0.107 0.000 0.833 19 Q CB -0.442 28.281 28.738 -0.026 0.000 0.895 19 Q HN 0.326 nan 8.270 nan 0.000 0.427 20 D N 0.534 120.902 120.400 -0.054 0.000 2.191 20 D HA -0.190 4.450 4.640 -0.000 0.000 0.195 20 D C 1.906 178.276 176.300 0.117 0.000 1.003 20 D CA 1.369 55.410 54.000 0.069 0.000 0.867 20 D CB -0.183 40.732 40.800 0.191 0.000 0.926 20 D HN 0.285 nan 8.370 nan 0.000 0.450 21 L N 0.588 121.730 121.223 -0.135 0.000 2.023 21 L HA -0.067 4.273 4.340 -0.000 0.000 0.205 21 L C 2.288 179.141 176.870 -0.029 0.000 1.073 21 L CA 1.331 55.990 54.840 -0.301 0.000 0.745 21 L CB -0.862 40.849 42.059 -0.580 0.000 0.900 21 L HN 0.006 nan 8.230 nan 0.000 0.435 22 L N -0.336 120.823 121.223 -0.106 0.000 2.042 22 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 22 L C 2.692 179.589 176.870 0.045 0.000 1.076 22 L CA 1.295 56.103 54.840 -0.053 0.000 0.749 22 L CB -1.114 40.855 42.059 -0.150 0.000 0.893 22 L HN 0.398 nan 8.230 nan 0.000 0.432 23 A N 0.699 123.544 122.820 0.041 0.000 1.852 23 A HA -0.326 3.994 4.320 -0.000 0.000 0.217 23 A C 2.519 180.156 177.584 0.089 0.000 1.215 23 A CA 2.843 54.917 52.037 0.062 0.000 0.641 23 A CB -1.242 17.789 19.000 0.053 0.000 0.838 23 A HN 0.541 nan 8.150 nan 0.000 0.450 24 S N -2.049 113.739 115.700 0.147 0.000 2.441 24 S HA -0.220 4.250 4.470 -0.000 0.000 0.242 24 S C 1.476 176.049 174.600 -0.044 0.000 1.018 24 S CA 1.834 60.087 58.200 0.088 0.000 0.988 24 S CB -0.642 62.708 63.200 0.250 0.000 0.778 24 S HN 0.584 nan 8.310 nan 0.000 0.498 25 Y N 0.961 121.298 120.300 0.061 0.000 2.467 25 Y HA 0.406 4.956 4.550 -0.000 0.000 0.250 25 Y C 0.855 176.756 175.900 0.001 0.000 1.155 25 Y CA -0.332 57.783 58.100 0.024 0.000 1.249 25 Y CB 0.103 38.562 38.460 -0.002 0.000 1.146 25 Y HN 0.226 nan 8.280 nan 0.000 0.524 26 Q N -0.216 119.654 119.800 0.117 0.000 2.504 26 Q HA -0.199 4.141 4.340 -0.000 0.000 0.274 26 Q C -0.007 176.028 176.000 0.057 0.000 1.103 26 Q CA 0.457 56.300 55.803 0.067 0.000 0.962 26 Q CB -1.698 27.070 28.738 0.050 0.000 1.322 26 Q HN 0.490 nan 8.270 nan 0.000 0.500 27 L N -0.944 120.311 121.223 0.053 0.000 2.769 27 L HA 0.123 4.463 4.340 -0.000 0.000 0.240 27 L C 1.434 178.323 176.870 0.033 0.000 1.163 27 L CA 0.039 54.895 54.840 0.025 0.000 0.962 27 L CB 0.056 42.107 42.059 -0.013 0.000 1.258 27 L HN 0.254 nan 8.230 nan 0.000 0.513 28 E N 0.217 120.443 120.200 0.043 0.000 2.106 28 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 28 E C 0.556 177.198 176.600 0.069 0.000 0.984 28 E CA 0.937 57.371 56.400 0.058 0.000 0.806 28 E CB -0.123 29.607 29.700 0.050 0.000 0.750 28 E HN 0.315 nan 8.360 nan 0.000 0.458 29 N N 0.744 119.478 118.700 0.057 0.000 2.451 29 N HA 0.123 4.863 4.740 -0.000 0.000 0.264 29 N C -1.047 174.501 175.510 0.063 0.000 1.167 29 N CA 0.120 53.204 53.050 0.058 0.000 0.898 29 N CB 0.486 39.002 38.487 0.047 0.000 1.176 29 N HN 0.022 nan 8.380 nan 0.000 0.507 30 K N 0.381 120.824 120.400 0.072 0.000 2.464 30 K HA 0.405 4.725 4.320 -0.000 0.000 0.253 30 K C -0.435 176.227 176.600 0.103 0.000 0.933 30 K CA -0.599 55.737 56.287 0.081 0.000 0.801 30 K CB 2.407 34.942 32.500 0.058 0.000 1.271 30 K HN -0.033 nan 8.250 nan 0.000 0.430 31 I N 2.883 123.533 120.570 0.133 0.000 2.517 31 I HA 0.096 4.266 4.170 -0.000 0.000 0.285 31 I C 0.434 176.651 176.117 0.167 0.000 1.106 31 I CA -0.444 60.955 61.300 0.164 0.000 1.402 31 I CB 0.372 38.496 38.000 0.208 0.000 1.399 31 I HN 0.299 nan 8.210 nan 0.000 0.535 32 V N 4.311 124.306 119.914 0.134 0.000 3.147 32 V HA 0.622 4.742 4.120 -0.000 0.000 0.306 32 V C -0.850 175.289 176.094 0.074 0.000 1.209 32 V CA -0.938 61.405 62.300 0.072 0.000 1.023 32 V CB 2.147 33.964 31.823 -0.009 0.000 1.059 32 V HN 0.438 nan 8.190 nan 0.000 0.435 33 I N 2.233 122.805 120.570 0.005 0.000 2.441 33 I HA 0.731 4.901 4.170 -0.000 0.000 0.295 33 I C -0.196 175.918 176.117 -0.006 0.000 0.994 33 I CA -0.683 60.629 61.300 0.020 0.000 1.144 33 I CB 2.015 39.989 38.000 -0.044 0.000 1.314 33 I HN 0.642 nan 8.210 nan 0.000 0.445 34 V N 3.554 123.488 119.914 0.033 0.000 2.448 34 V HA 0.644 4.764 4.120 -0.000 0.000 0.295 34 V C -0.370 175.711 176.094 -0.021 0.000 1.025 34 V CA -0.756 61.522 62.300 -0.038 0.000 0.859 34 V CB 1.102 32.852 31.823 -0.122 0.000 0.988 34 V HN 0.852 nan 8.190 nan 0.000 0.431 35 E N 4.293 124.463 120.200 -0.051 0.000 2.207 35 E HA 0.706 5.056 4.350 -0.000 0.000 0.270 35 E C -0.805 175.761 176.600 -0.056 0.000 0.927 35 E CA -1.124 55.252 56.400 -0.039 0.000 0.799 35 E CB 2.820 32.499 29.700 -0.034 0.000 1.172 35 E HN 0.629 nan 8.360 nan 0.000 0.404 36 R N 3.203 123.677 120.500 -0.043 0.000 2.500 36 R HA 0.151 4.491 4.340 -0.000 0.000 0.299 36 R C -0.979 175.299 176.300 -0.037 0.000 1.038 36 R CA -0.425 55.643 56.100 -0.052 0.000 0.903 36 R CB 0.398 30.666 30.300 -0.054 0.000 1.177 36 R HN 0.819 nan 8.270 nan 0.000 0.455 37 N N 3.572 122.249 118.700 -0.038 0.000 2.714 37 N HA -0.230 4.509 4.740 -0.000 0.000 0.253 37 N C -0.373 175.124 175.510 -0.022 0.000 1.024 37 N CA 1.397 54.430 53.050 -0.028 0.000 0.726 37 N CB -0.716 37.758 38.487 -0.023 0.000 0.908 37 N HN 0.881 nan 8.380 nan 0.000 0.542 38 K N -2.093 118.293 120.400 -0.025 0.000 3.547 38 K HA -0.215 4.105 4.320 -0.000 0.000 0.309 38 K C -0.228 176.363 176.600 -0.015 0.000 1.324 38 K CA 1.639 57.915 56.287 -0.020 0.000 0.988 38 K CB -0.687 31.803 32.500 -0.016 0.000 1.261 38 K HN 0.621 nan 8.250 nan 0.000 0.444 39 E N 0.602 120.793 120.200 -0.014 0.000 2.146 39 E HA 0.237 4.587 4.350 -0.000 0.000 0.282 39 E C -0.426 176.173 176.600 -0.003 0.000 0.989 39 E CA -0.551 55.845 56.400 -0.007 0.000 0.799 39 E CB 0.686 30.383 29.700 -0.005 0.000 1.088 39 E HN 0.130 nan 8.360 nan 0.000 0.397 40 I N 4.740 125.311 120.570 0.003 0.000 2.496 40 I HA 0.073 4.242 4.170 -0.000 0.000 0.285 40 I C 0.034 176.168 176.117 0.029 0.000 1.080 40 I CA 0.156 61.462 61.300 0.011 0.000 1.404 40 I CB 0.633 38.639 38.000 0.009 0.000 1.403 40 I HN 0.419 nan 8.210 nan 0.000 0.539 41 I N 6.407 127.011 120.570 0.056 0.000 2.328 41 I HA 0.285 4.455 4.170 -0.000 0.000 0.287 41 I C 0.838 177.029 176.117 0.123 0.000 1.012 41 I CA -0.304 61.057 61.300 0.102 0.000 1.195 41 I CB 1.047 39.130 38.000 0.139 0.000 1.350 41 I HN 0.617 nan 8.210 nan 0.000 0.464 42 G N 4.248 113.069 108.800 0.036 0.000 2.340 42 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.245 42 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.245 42 G C 0.957 175.711 174.900 -0.243 0.000 1.294 42 G CA -0.275 44.795 45.100 -0.048 0.000 0.896 42 G HN 0.728 nan 8.290 nan 0.000 0.522 43 K N 1.625 121.773 120.400 -0.420 0.000 2.160 43 K HA -0.186 4.134 4.320 -0.000 0.000 0.206 43 K C 1.869 177.986 176.600 -0.806 0.000 1.047 43 K CA 2.007 57.650 56.287 -1.074 0.000 0.930 43 K CB 0.049 32.220 32.500 -0.549 0.000 0.720 43 K HN 0.546 nan 8.250 nan 0.000 0.450 44 E N 0.010 119.995 120.200 -0.358 0.000 2.438 44 E HA -0.005 4.345 4.350 -0.000 0.000 0.192 44 E C 0.717 177.245 176.600 -0.120 0.000 1.110 44 E CA 0.379 56.665 56.400 -0.190 0.000 0.893 44 E CB -0.017 29.618 29.700 -0.108 0.000 0.990 44 E HN 0.347 nan 8.360 nan 0.000 0.490 45 R N -1.121 119.297 120.500 -0.137 0.000 2.539 45 R HA 0.254 4.594 4.340 -0.000 0.000 0.342 45 R C 0.738 177.122 176.300 0.141 0.000 0.941 45 R CA -0.156 55.948 56.100 0.007 0.000 1.146 45 R CB 0.203 30.510 30.300 0.012 0.000 1.541 45 R HN 0.204 nan 8.270 nan 0.000 0.525 46 Y N 0.384 120.710 120.300 0.043 0.000 1.979 46 Y HA -0.418 4.132 4.550 -0.000 0.000 0.262 46 Y C 2.129 178.071 175.900 0.071 0.000 1.142 46 Y CA 1.574 59.694 58.100 0.034 0.000 1.096 46 Y CB -0.576 37.898 38.460 0.023 0.000 0.958 46 Y HN 0.268 nan 8.280 nan 0.000 0.484 47 H N -0.014 119.178 119.070 0.203 0.000 2.526 47 H HA -0.202 4.354 4.556 -0.000 0.000 0.294 47 H C 1.459 176.831 175.328 0.072 0.000 1.118 47 H CA 1.492 57.604 56.048 0.107 0.000 1.178 47 H CB 0.249 30.058 29.762 0.079 0.000 1.344 47 H HN 0.460 nan 8.280 nan 0.000 0.542 48 E N -0.566 119.767 120.200 0.222 0.000 2.354 48 E HA 0.053 4.402 4.350 -0.000 0.000 0.203 48 E C 0.461 177.116 176.600 0.092 0.000 0.841 48 E CA 0.108 56.584 56.400 0.126 0.000 1.046 48 E CB -0.076 29.669 29.700 0.073 0.000 1.040 48 E HN 0.149 nan 8.360 nan 0.000 0.504 49 V N 2.701 122.670 119.914 0.092 0.000 2.521 49 V HA 0.041 4.161 4.120 -0.000 0.000 0.286 49 V C -0.371 175.745 176.094 0.037 0.000 1.034 49 V CA 0.064 62.398 62.300 0.057 0.000 1.045 49 V CB 0.620 32.475 31.823 0.053 0.000 0.974 49 V HN 0.061 nan 8.190 nan 0.000 0.480 50 E N 4.951 125.166 120.200 0.025 0.000 2.227 50 E HA 0.336 4.686 4.350 -0.000 0.000 0.282 50 E C -0.105 176.486 176.600 -0.015 0.000 1.015 50 E CA -0.382 56.028 56.400 0.015 0.000 0.823 50 E CB 1.180 30.898 29.700 0.030 0.000 1.081 50 E HN 0.766 nan 8.360 nan 0.000 0.396 51 L N 4.323 125.518 121.223 -0.045 0.000 2.694 51 L HA -0.084 4.256 4.340 -0.000 0.000 0.287 51 L C -0.020 176.836 176.870 -0.024 0.000 1.249 51 L CA -0.353 54.438 54.840 -0.083 0.000 1.177 51 L CB -0.340 41.623 42.059 -0.160 0.000 1.435 51 L HN 0.682 nan 8.230 nan 0.000 0.440 52 C N 3.374 122.663 119.300 -0.017 0.000 3.260 52 C HA -0.057 4.403 4.460 -0.000 0.000 0.459 52 C C 1.645 176.636 174.990 0.002 0.000 1.044 52 C CA -0.577 58.443 59.018 0.002 0.000 1.091 52 C CB -1.875 25.864 27.740 -0.002 0.000 1.536 52 C HN 0.820 nan 8.230 nan 0.000 0.590 53 D N 1.803 122.217 120.400 0.023 0.000 1.464 53 D HA -0.221 4.419 4.640 -0.000 0.000 0.625 53 D C 0.999 177.310 176.300 0.018 0.000 0.701 53 D CA 1.705 55.730 54.000 0.043 0.000 1.722 53 D CB 0.086 40.952 40.800 0.110 0.000 0.642 53 D HN 0.546 nan 8.370 nan 0.000 0.257 54 R N 1.739 122.259 120.500 0.033 0.000 2.824 54 R HA 0.139 4.479 4.340 -0.000 0.000 0.240 54 R C -0.226 176.078 176.300 0.007 0.000 1.548 54 R CA 0.351 56.468 56.100 0.028 0.000 1.119 54 R CB -0.919 29.402 30.300 0.034 0.000 1.189 54 R HN 0.472 nan 8.270 nan 0.000 0.596 55 D N -1.227 119.167 120.400 -0.010 0.000 2.946 55 D HA 0.119 4.758 4.640 -0.000 0.000 0.337 55 D C -1.081 175.192 176.300 -0.045 0.000 1.332 55 D CA -0.757 53.227 54.000 -0.026 0.000 0.935 55 D CB 1.071 41.853 40.800 -0.029 0.000 1.440 55 D HN -0.072 nan 8.370 nan 0.000 0.540 56 V N 0.654 120.537 119.914 -0.051 0.000 2.304 56 V HA 0.492 4.612 4.120 -0.000 0.000 0.278 56 V C -0.316 175.732 176.094 -0.077 0.000 1.018 56 V CA -0.566 61.700 62.300 -0.058 0.000 0.814 56 V CB 0.397 32.194 31.823 -0.043 0.000 1.021 56 V HN 0.385 nan 8.190 nan 0.000 0.440 57 I N 3.590 124.099 120.570 -0.101 0.000 2.460 57 I HA 0.512 4.682 4.170 -0.000 0.000 0.298 57 I C 0.216 176.261 176.117 -0.120 0.000 0.989 57 I CA -0.114 61.111 61.300 -0.124 0.000 1.173 57 I CB 1.699 39.594 38.000 -0.175 0.000 1.338 57 I HN 0.469 nan 8.210 nan 0.000 0.456 58 E N 6.365 126.498 120.200 -0.112 0.000 2.191 58 E HA 0.508 4.858 4.350 -0.000 0.000 0.263 58 E C -1.005 175.520 176.600 -0.125 0.000 0.881 58 E CA -0.474 55.860 56.400 -0.110 0.000 0.757 58 E CB 2.328 31.979 29.700 -0.081 0.000 1.147 58 E HN 0.422 nan 8.360 nan 0.000 0.414 59 I N 2.499 122.977 120.570 -0.152 0.000 2.392 59 I HA 0.434 4.604 4.170 -0.000 0.000 0.295 59 I C -0.059 175.976 176.117 -0.138 0.000 0.985 59 I CA -0.845 60.358 61.300 -0.161 0.000 1.221 59 I CB 1.684 39.556 38.000 -0.214 0.000 1.366 59 I HN 0.082 nan 8.210 nan 0.000 0.467 60 V N 5.368 125.215 119.914 -0.112 0.000 3.114 60 V HA 0.591 4.711 4.120 -0.000 0.000 0.308 60 V C -1.226 174.856 176.094 -0.021 0.000 1.168 60 V CA -0.420 61.836 62.300 -0.074 0.000 1.015 60 V CB 2.714 34.481 31.823 -0.093 0.000 1.050 60 V HN 1.030 nan 8.190 nan 0.000 0.433 61 H N 0.796 119.742 119.070 -0.208 0.000 3.003 61 H HA 0.607 5.163 4.556 0.000 0.000 0.327 61 H C -1.905 173.280 175.328 -0.239 0.000 1.353 61 H CA -1.019 54.891 56.048 -0.231 0.000 1.142 61 H CB 0.991 30.718 29.762 -0.059 0.000 1.864 61 H HN 0.352 nan 8.280 nan 0.000 0.529 62 F N 1.555 121.428 119.950 -0.128 0.000 2.412 62 F HA 0.358 4.885 4.527 -0.000 0.000 0.348 62 F C 0.643 176.233 175.800 -0.349 0.000 1.102 62 F CA -0.317 57.572 58.000 -0.186 0.000 1.196 62 F CB 1.745 40.694 39.000 -0.085 0.000 1.144 62 F HN 0.518 nan 8.300 nan 0.000 0.541 63 V N 0.608 120.481 119.914 -0.068 0.000 2.850 63 V HA 0.720 4.840 4.120 -0.000 0.000 0.284 63 V C -0.235 175.837 176.094 -0.035 0.000 0.940 63 V CA -0.447 61.776 62.300 -0.128 0.000 1.131 63 V CB 0.339 32.036 31.823 -0.210 0.000 1.024 63 V HN 1.297 nan 8.190 nan 0.000 0.513 64 G N 0.648 109.443 108.800 -0.007 0.000 3.391 64 G HA2 0.443 4.403 3.960 -0.000 0.000 0.675 64 G HA3 0.443 4.403 3.960 -0.000 0.000 0.675 64 G C 0.167 175.069 174.900 0.003 0.000 0.899 64 G CA 0.143 45.239 45.100 -0.005 0.000 0.755 64 G HN 2.394 nan 8.290 nan 0.000 0.475 65 G N 0.000 108.803 108.800 0.006 0.000 0.000 65 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 65 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 65 G CA 0.000 45.105 45.100 0.008 0.000 0.000 65 G HN 0.000 nan 8.290 nan 0.000 0.000