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 2o7g_1_A DATA FIRST_RESID 4 DATA SEQUENCE TASDDEAVTA LALSAAKGNG RALEAFIKAT QQDVWRFVAY LSDVGSADDL DATA SEQUENCE TQETFLRAIG AIPRFSARSS ARTWLLAIAR HVVADHIR 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.711 174.700 0.018 0.000 1.109 4 T CA 0.000 62.108 62.100 0.014 0.000 1.349 4 T CB 0.000 68.875 68.868 0.011 0.000 0.612 5 A N 1.071 123.902 122.820 0.019 0.000 1.968 5 A HA 0.108 4.424 4.320 -0.007 0.000 0.217 5 A C 2.306 179.906 177.584 0.026 0.000 1.169 5 A CA 2.296 54.347 52.037 0.023 0.000 0.638 5 A CB -0.704 18.308 19.000 0.021 0.000 0.812 5 A HN 0.458 nan 8.150 nan 0.000 0.446 6 S N -0.094 115.619 115.700 0.021 0.000 2.382 6 S HA -0.196 4.270 4.470 -0.007 0.000 0.228 6 S C 1.618 176.233 174.600 0.026 0.000 1.027 6 S CA 1.760 59.974 58.200 0.022 0.000 0.991 6 S CB -0.484 62.727 63.200 0.017 0.000 0.823 6 S HN 0.537 nan 8.310 nan 0.000 0.469 7 D N 1.024 121.438 120.400 0.024 0.000 2.144 7 D HA -0.048 4.588 4.640 -0.007 0.000 0.200 7 D C 1.597 177.919 176.300 0.037 0.000 0.978 7 D CA 1.121 55.136 54.000 0.026 0.000 0.833 7 D CB -0.660 40.151 40.800 0.018 0.000 0.961 7 D HN 0.426 nan 8.370 nan 0.000 0.470 8 D N 0.279 120.702 120.400 0.039 0.000 2.149 8 D HA -0.121 4.515 4.640 -0.007 0.000 0.198 8 D C 1.910 178.251 176.300 0.067 0.000 0.990 8 D CA 0.794 54.827 54.000 0.054 0.000 0.839 8 D CB 0.120 40.949 40.800 0.049 0.000 0.948 8 D HN 0.117 nan 8.370 nan 0.000 0.460 9 E N 0.021 120.254 120.200 0.054 0.000 2.106 9 E HA -0.093 4.253 4.350 -0.007 0.000 0.192 9 E C 2.064 178.701 176.600 0.061 0.000 0.984 9 E CA 0.816 57.249 56.400 0.055 0.000 0.806 9 E CB -0.299 29.424 29.700 0.039 0.000 0.750 9 E HN 0.272 nan 8.360 nan 0.000 0.458 10 A N 1.067 123.921 122.820 0.056 0.000 1.877 10 A HA -0.135 4.181 4.320 -0.007 0.000 0.216 10 A C 2.632 180.273 177.584 0.095 0.000 1.186 10 A CA 1.462 53.536 52.037 0.061 0.000 0.620 10 A CB -0.761 18.268 19.000 0.049 0.000 0.822 10 A HN 0.128 nan 8.150 nan 0.000 0.443 11 V N -0.142 119.839 119.914 0.112 0.000 2.287 11 V HA -0.256 3.859 4.120 -0.007 0.000 0.248 11 V C 2.767 178.992 176.094 0.220 0.000 1.053 11 V CA 2.564 64.979 62.300 0.191 0.000 1.027 11 V CB -1.285 30.626 31.823 0.146 0.000 0.646 11 V HN 0.620 nan 8.190 nan 0.000 0.447 12 T N 0.233 114.880 114.554 0.154 0.000 2.746 12 T HA -0.154 4.192 4.350 -0.007 0.000 0.267 12 T C 2.043 176.811 174.700 0.112 0.000 1.039 12 T CA 1.580 63.770 62.100 0.150 0.000 1.142 12 T CB -0.425 68.540 68.868 0.162 0.000 0.866 12 T HN 0.580 nan 8.240 nan 0.000 0.444 13 A N 1.274 124.144 122.820 0.083 0.000 1.902 13 A HA 0.012 4.327 4.320 -0.007 0.000 0.217 13 A C 2.302 179.906 177.584 0.034 0.000 1.181 13 A CA 1.148 53.216 52.037 0.051 0.000 0.623 13 A CB -0.877 18.147 19.000 0.040 0.000 0.818 13 A HN 0.473 nan 8.150 nan 0.000 0.443 14 L N -0.774 120.485 121.223 0.060 0.000 2.043 14 L HA -0.264 4.072 4.340 -0.007 0.000 0.212 14 L C 3.093 179.902 176.870 -0.100 0.000 1.075 14 L CA 1.261 56.132 54.840 0.051 0.000 0.752 14 L CB -0.559 41.616 42.059 0.192 0.000 0.891 14 L HN 0.462 nan 8.230 nan 0.000 0.432 15 A N -0.299 122.387 122.820 -0.224 0.000 1.930 15 A HA -0.134 4.181 4.320 -0.007 0.000 0.217 15 A C 2.254 179.686 177.584 -0.253 0.000 1.175 15 A CA 1.268 52.933 52.037 -0.619 0.000 0.627 15 A CB -0.544 17.870 19.000 -0.978 0.000 0.815 15 A HN 0.354 nan 8.150 nan 0.000 0.443 16 L N -0.866 120.339 121.223 -0.031 0.000 2.072 16 L HA -0.122 4.214 4.340 -0.007 0.000 0.205 16 L C 2.960 179.805 176.870 -0.042 0.000 1.079 16 L CA 1.479 56.325 54.840 0.011 0.000 0.752 16 L CB -0.305 41.758 42.059 0.007 0.000 0.906 16 L HN 0.525 nan 8.230 nan 0.000 0.436 17 S N -0.305 115.368 115.700 -0.044 0.000 2.368 17 S HA -0.152 4.314 4.470 -0.007 0.000 0.224 17 S C 2.136 176.704 174.600 -0.054 0.000 1.029 17 S CA 1.143 59.320 58.200 -0.039 0.000 0.988 17 S CB -0.058 63.129 63.200 -0.021 0.000 0.838 17 S HN 0.412 nan 8.310 nan 0.000 0.462 18 A N 1.750 124.516 122.820 -0.091 0.000 1.883 18 A HA 0.137 4.453 4.320 -0.007 0.000 0.217 18 A C 2.533 180.062 177.584 -0.092 0.000 1.186 18 A CA 2.009 53.986 52.037 -0.100 0.000 0.624 18 A CB -1.597 17.300 19.000 -0.173 0.000 0.822 18 A HN 0.873 nan 8.150 nan 0.000 0.444 19 A N -0.315 122.436 122.820 -0.115 0.000 1.958 19 A HA -0.222 4.094 4.320 -0.007 0.000 0.221 19 A C 1.933 179.490 177.584 -0.045 0.000 1.178 19 A CA 2.076 54.069 52.037 -0.073 0.000 0.642 19 A CB -0.439 18.524 19.000 -0.060 0.000 0.816 19 A HN 0.532 nan 8.150 nan 0.000 0.453 20 K N -1.371 119.003 120.400 -0.044 0.000 2.522 20 K HA 0.277 4.592 4.320 -0.007 0.000 0.194 20 K C 0.920 177.507 176.600 -0.022 0.000 1.026 20 K CA 0.505 56.773 56.287 -0.031 0.000 1.119 20 K CB -0.186 32.295 32.500 -0.031 0.000 0.856 20 K HN 0.700 nan 8.250 nan 0.000 0.513 21 G N 1.234 110.022 108.800 -0.021 0.000 2.141 21 G HA2 -0.253 3.702 3.960 -0.007 0.000 0.231 21 G HA3 -0.253 3.702 3.960 -0.007 0.000 0.231 21 G C -0.350 174.544 174.900 -0.010 0.000 0.984 21 G CA -0.404 44.689 45.100 -0.011 0.000 0.660 21 G HN 0.393 nan 8.290 nan 0.000 0.525 22 N N 1.167 119.858 118.700 -0.015 0.000 2.402 22 N HA 0.354 5.089 4.740 -0.007 0.000 0.252 22 N C 1.628 177.136 175.510 -0.004 0.000 1.118 22 N CA 0.784 53.829 53.050 -0.009 0.000 0.945 22 N CB 0.706 39.187 38.487 -0.010 0.000 1.147 22 N HN 0.250 nan 8.380 nan 0.000 0.495 23 G N 3.802 112.604 108.800 0.003 0.000 2.432 23 G HA2 -0.213 3.743 3.960 -0.007 0.000 0.219 23 G HA3 -0.213 3.743 3.960 -0.007 0.000 0.219 23 G C 1.469 176.377 174.900 0.014 0.000 1.135 23 G CA 0.340 45.445 45.100 0.010 0.000 0.767 23 G HN 0.601 nan 8.290 nan 0.000 0.550 24 R N 0.570 121.077 120.500 0.011 0.000 2.148 24 R HA 0.127 4.463 4.340 -0.007 0.000 0.223 24 R C 2.893 179.208 176.300 0.025 0.000 1.088 24 R CA 0.926 57.034 56.100 0.014 0.000 0.985 24 R CB -0.367 29.938 30.300 0.009 0.000 0.880 24 R HN 0.342 nan 8.270 nan 0.000 0.451 25 A N 1.941 124.774 122.820 0.022 0.000 1.873 25 A HA -0.097 4.219 4.320 -0.007 0.000 0.215 25 A C 2.199 179.821 177.584 0.063 0.000 1.186 25 A CA 0.792 52.848 52.037 0.032 0.000 0.616 25 A CB -0.545 18.456 19.000 0.002 0.000 0.823 25 A HN 0.191 nan 8.150 nan 0.000 0.442 26 L N -0.410 120.837 121.223 0.040 0.000 2.012 26 L HA -0.225 4.111 4.340 -0.007 0.000 0.210 26 L C 2.658 179.605 176.870 0.128 0.000 1.073 26 L CA 2.478 57.365 54.840 0.078 0.000 0.748 26 L CB -0.528 41.560 42.059 0.048 0.000 0.891 26 L HN 0.713 nan 8.230 nan 0.000 0.431 27 E N -0.243 119.995 120.200 0.064 0.000 2.038 27 E HA -0.259 4.086 4.350 -0.007 0.000 0.195 27 E C 2.078 178.696 176.600 0.029 0.000 1.000 27 E CA 1.428 57.846 56.400 0.029 0.000 0.803 27 E CB -0.039 29.666 29.700 0.008 0.000 0.750 27 E HN 0.533 nan 8.360 nan 0.000 0.448 28 A N 0.691 123.543 122.820 0.053 0.000 1.908 28 A HA -0.197 4.118 4.320 -0.007 0.000 0.218 28 A C 2.056 179.689 177.584 0.083 0.000 1.181 28 A CA 1.491 53.557 52.037 0.048 0.000 0.627 28 A CB -1.032 18.000 19.000 0.053 0.000 0.818 28 A HN 0.558 nan 8.150 nan 0.000 0.445 29 F N 0.639 120.578 119.950 -0.017 0.000 2.126 29 F HA -0.203 4.321 4.527 -0.004 0.000 0.299 29 F C 1.911 177.716 175.800 0.007 0.000 1.096 29 F CA 1.909 59.914 58.000 0.008 0.000 1.255 29 F CB -0.226 38.786 39.000 0.020 0.000 0.997 29 F HN 0.199 nan 8.300 nan 0.000 0.479 30 I N 0.234 120.779 120.570 -0.040 0.000 2.202 30 I HA -0.298 3.868 4.170 -0.007 0.000 0.242 30 I C 2.384 178.266 176.117 -0.392 0.000 1.091 30 I CA 1.406 62.459 61.300 -0.411 0.000 1.368 30 I CB -0.514 37.194 38.000 -0.487 0.000 1.058 30 I HN 0.074 nan 8.210 nan 0.000 0.410 31 K N 0.871 121.141 120.400 -0.216 0.000 2.044 31 K HA -0.198 4.117 4.320 -0.007 0.000 0.210 31 K C 2.189 178.714 176.600 -0.125 0.000 1.049 31 K CA 1.738 57.935 56.287 -0.150 0.000 0.927 31 K CB -0.320 32.126 32.500 -0.089 0.000 0.713 31 K HN 0.331 nan 8.250 nan 0.000 0.443 32 A N 0.817 123.562 122.820 -0.125 0.000 2.015 32 A HA -0.108 4.207 4.320 -0.007 0.000 0.219 32 A C 2.020 179.529 177.584 -0.124 0.000 1.163 32 A CA 1.915 53.890 52.037 -0.102 0.000 0.646 32 A CB -0.457 18.500 19.000 -0.072 0.000 0.806 32 A HN 0.489 nan 8.150 nan 0.000 0.448 33 T N -4.327 110.118 114.554 -0.182 0.000 3.010 33 T HA 0.145 4.491 4.350 -0.007 0.000 0.257 33 T C 1.596 176.366 174.700 0.117 0.000 1.020 33 T CA 0.592 62.633 62.100 -0.098 0.000 0.938 33 T CB 0.055 68.754 68.868 -0.281 0.000 1.049 33 T HN 0.393 nan 8.240 nan 0.000 0.522 34 Q N 0.867 120.738 119.800 0.117 0.000 2.112 34 Q HA -0.242 4.094 4.340 -0.007 0.000 0.206 34 Q C 2.392 178.537 176.000 0.241 0.000 0.987 34 Q CA 1.951 57.910 55.803 0.259 0.000 0.858 34 Q CB -0.153 28.595 28.738 0.017 0.000 0.905 34 Q HN 0.557 nan 8.270 nan 0.000 0.420 35 Q N 0.313 120.187 119.800 0.123 0.000 2.046 35 Q HA -0.163 4.173 4.340 -0.007 0.000 0.200 35 Q C 1.384 177.496 176.000 0.186 0.000 0.975 35 Q CA 1.940 57.816 55.803 0.122 0.000 0.836 35 Q CB -0.028 28.733 28.738 0.038 0.000 0.896 35 Q HN 0.416 nan 8.270 nan 0.000 0.428 36 D N -0.746 119.727 120.400 0.121 0.000 2.123 36 D HA -0.153 4.483 4.640 -0.007 0.000 0.196 36 D C 1.857 178.247 176.300 0.150 0.000 0.992 36 D CA 1.459 55.523 54.000 0.106 0.000 0.833 36 D CB -0.143 40.672 40.800 0.025 0.000 0.954 36 D HN 0.178 nan 8.370 nan 0.000 0.455 37 V N -0.061 119.944 119.914 0.151 0.000 2.358 37 V HA -0.201 3.915 4.120 -0.007 0.000 0.246 37 V C 2.134 178.367 176.094 0.232 0.000 1.047 37 V CA 1.356 63.730 62.300 0.122 0.000 1.035 37 V CB -0.603 31.185 31.823 -0.060 0.000 0.658 37 V HN 0.269 nan 8.190 nan 0.000 0.452 38 W N 1.152 122.512 121.300 0.101 0.000 2.354 38 W HA -0.173 4.483 4.660 -0.008 0.000 0.315 38 W C 2.813 179.390 176.519 0.096 0.000 1.206 38 W CA 1.923 59.320 57.345 0.087 0.000 1.290 38 W CB -0.195 29.310 29.460 0.075 0.000 1.152 38 W HN 0.012 nan 8.180 nan 0.000 0.489 39 R N -0.919 119.851 120.500 0.450 0.000 2.096 39 R HA -0.244 4.092 4.340 -0.007 0.000 0.240 39 R C 2.258 178.644 176.300 0.144 0.000 1.139 39 R CA 1.965 58.215 56.100 0.250 0.000 0.952 39 R CB -1.342 29.095 30.300 0.228 0.000 0.854 39 R HN 0.245 nan 8.270 nan 0.000 0.436 40 F N 0.959 120.936 119.950 0.045 0.000 2.069 40 F HA -0.228 4.295 4.527 -0.007 0.000 0.298 40 F C 2.221 178.081 175.800 0.101 0.000 1.113 40 F CA 1.405 59.478 58.000 0.121 0.000 1.214 40 F CB -0.471 38.559 39.000 0.051 0.000 0.978 40 F HN -0.250 nan 8.300 nan 0.000 0.474 41 V N 0.158 120.053 119.914 -0.031 0.000 2.427 41 V HA -0.218 3.898 4.120 -0.007 0.000 0.248 41 V C 2.537 178.417 176.094 -0.356 0.000 1.051 41 V CA 1.555 63.709 62.300 -0.242 0.000 1.048 41 V CB -1.023 30.702 31.823 -0.163 0.000 0.666 41 V HN 0.462 nan 8.190 nan 0.000 0.456 42 A N -1.862 120.691 122.820 -0.445 0.000 2.234 42 A HA -0.226 4.089 4.320 -0.007 0.000 0.216 42 A C 1.910 179.368 177.584 -0.210 0.000 1.167 42 A CA 2.117 53.829 52.037 -0.542 0.000 0.698 42 A CB -0.443 18.090 19.000 -0.777 0.000 0.779 42 A HN 0.851 nan 8.150 nan 0.000 0.475 43 Y N -3.066 117.024 120.300 -0.350 0.000 2.550 43 Y HA 0.236 4.781 4.550 -0.008 0.000 0.275 43 Y C 1.286 177.017 175.900 -0.281 0.000 1.148 43 Y CA -0.145 57.795 58.100 -0.267 0.000 1.200 43 Y CB 0.155 38.475 38.460 -0.232 0.000 1.299 43 Y HN 0.019 nan 8.280 nan 0.000 0.509 44 L N 1.300 121.917 121.223 -1.011 0.000 2.127 44 L HA -0.125 4.211 4.340 -0.007 0.000 0.211 44 L C 2.029 178.639 176.870 -0.434 0.000 1.089 44 L CA 2.110 56.509 54.840 -0.735 0.000 0.757 44 L CB -1.087 40.573 42.059 -0.665 0.000 0.899 44 L HN 0.577 nan 8.230 nan 0.000 0.434 45 S N -1.586 113.908 115.700 -0.344 0.000 3.152 45 S HA 0.375 4.840 4.470 -0.007 0.000 0.173 45 S C -0.244 174.247 174.600 -0.183 0.000 0.751 45 S CA 0.002 58.073 58.200 -0.214 0.000 0.933 45 S CB 0.428 63.548 63.200 -0.133 0.000 0.877 45 S HN 0.321 nan 8.310 nan 0.000 0.766 46 D N -1.048 119.242 120.400 -0.183 0.000 2.609 46 D HA 0.517 5.153 4.640 -0.007 0.000 0.239 46 D C 0.472 176.653 176.300 -0.198 0.000 1.229 46 D CA -0.852 53.062 54.000 -0.143 0.000 0.808 46 D CB 1.231 41.987 40.800 -0.073 0.000 1.448 46 D HN 0.034 nan 8.370 nan 0.000 0.433 47 V N 1.303 121.127 119.914 -0.151 0.000 2.363 47 V HA -0.215 3.901 4.120 -0.007 0.000 0.254 47 V C 2.365 178.444 176.094 -0.026 0.000 1.074 47 V CA 2.664 64.896 62.300 -0.115 0.000 1.069 47 V CB -0.927 30.938 31.823 0.070 0.000 0.659 47 V HN 0.862 nan 8.190 nan 0.000 0.455 48 G N -0.357 108.434 108.800 -0.015 0.000 2.408 48 G HA2 -0.196 3.760 3.960 -0.007 0.000 0.217 48 G HA3 -0.196 3.760 3.960 -0.007 0.000 0.217 48 G C 1.575 176.470 174.900 -0.009 0.000 1.150 48 G CA 1.121 46.232 45.100 0.018 0.000 0.776 48 G HN 0.679 nan 8.290 nan 0.000 0.542 49 S N 0.230 115.878 115.700 -0.086 0.000 2.556 49 S HA 0.519 4.984 4.470 -0.007 0.000 0.216 49 S C 2.240 176.717 174.600 -0.205 0.000 0.970 49 S CA 0.721 58.837 58.200 -0.141 0.000 0.912 49 S CB 0.607 63.669 63.200 -0.229 0.000 0.790 49 S HN 0.457 nan 8.310 nan 0.000 0.504 50 A N 2.824 125.489 122.820 -0.258 0.000 1.902 50 A HA -0.129 4.187 4.320 -0.007 0.000 0.217 50 A C 1.882 179.375 177.584 -0.152 0.000 1.181 50 A CA 1.725 53.477 52.037 -0.474 0.000 0.623 50 A CB -0.706 17.525 19.000 -1.282 0.000 0.818 50 A HN 0.405 nan 8.150 nan 0.000 0.443 51 D N 0.121 120.627 120.400 0.176 0.000 2.092 51 D HA -0.107 4.529 4.640 -0.007 0.000 0.193 51 D C 1.802 178.184 176.300 0.138 0.000 0.994 51 D CA 1.594 55.765 54.000 0.285 0.000 0.828 51 D CB -0.836 40.112 40.800 0.247 0.000 0.963 51 D HN 0.439 nan 8.370 nan 0.000 0.450 52 D N -0.257 120.174 120.400 0.052 0.000 2.116 52 D HA -0.130 4.506 4.640 -0.007 0.000 0.193 52 D C 2.166 178.458 176.300 -0.012 0.000 0.998 52 D CA 0.620 54.630 54.000 0.016 0.000 0.836 52 D CB -0.233 40.552 40.800 -0.024 0.000 0.951 52 D HN 0.039 nan 8.370 nan 0.000 0.449 53 L N 0.643 121.813 121.223 -0.088 0.000 2.109 53 L HA -0.014 4.321 4.340 -0.007 0.000 0.207 53 L C 2.756 179.598 176.870 -0.048 0.000 1.086 53 L CA 1.613 56.383 54.840 -0.117 0.000 0.760 53 L CB -1.523 40.395 42.059 -0.234 0.000 0.910 53 L HN 0.205 nan 8.230 nan 0.000 0.437 54 T N -1.058 113.507 114.554 0.019 0.000 2.684 54 T HA -0.235 4.111 4.350 -0.007 0.000 0.267 54 T C 1.844 176.662 174.700 0.196 0.000 1.036 54 T CA 1.160 63.333 62.100 0.121 0.000 1.148 54 T CB -0.134 68.929 68.868 0.324 0.000 0.863 54 T HN 0.360 nan 8.240 nan 0.000 0.436 55 Q N 0.047 119.969 119.800 0.202 0.000 2.173 55 Q HA -0.232 4.104 4.340 -0.007 0.000 0.208 55 Q C 2.383 178.481 176.000 0.164 0.000 0.989 55 Q CA 1.874 57.801 55.803 0.208 0.000 0.872 55 Q CB -0.108 28.709 28.738 0.132 0.000 0.909 55 Q HN 0.502 nan 8.270 nan 0.000 0.420 56 E N -0.632 119.609 120.200 0.068 0.000 2.206 56 E HA -0.032 4.314 4.350 -0.007 0.000 0.195 56 E C 1.787 178.386 176.600 -0.002 0.000 0.935 56 E CA 1.412 57.834 56.400 0.037 0.000 0.875 56 E CB -0.304 29.402 29.700 0.010 0.000 0.841 56 E HN 0.093 nan 8.360 nan 0.000 0.477 57 T N 0.682 115.195 114.554 -0.069 0.000 2.624 57 T HA -0.194 4.152 4.350 -0.007 0.000 0.268 57 T C 1.560 176.129 174.700 -0.218 0.000 1.041 57 T CA 2.022 64.004 62.100 -0.197 0.000 1.159 57 T CB -0.653 68.014 68.868 -0.335 0.000 0.863 57 T HN 0.178 nan 8.240 nan 0.000 0.434 58 F N 0.277 120.252 119.950 0.041 0.000 2.186 58 F HA -0.010 4.513 4.527 -0.008 0.000 0.299 58 F C 2.185 178.027 175.800 0.070 0.000 1.090 58 F CA 0.191 58.234 58.000 0.072 0.000 1.307 58 F CB -0.351 38.696 39.000 0.078 0.000 1.019 58 F HN 0.046 nan 8.300 nan 0.000 0.489 59 L N 0.617 121.967 121.223 0.212 0.000 1.970 59 L HA -0.225 4.111 4.340 -0.007 0.000 0.212 59 L C 2.487 179.415 176.870 0.097 0.000 1.071 59 L CA 1.755 56.678 54.840 0.137 0.000 0.751 59 L CB -1.196 40.921 42.059 0.097 0.000 0.889 59 L HN 0.099 nan 8.230 nan 0.000 0.432 60 R N -0.524 120.001 120.500 0.041 0.000 2.091 60 R HA -0.135 4.201 4.340 -0.007 0.000 0.238 60 R C 2.116 178.419 176.300 0.005 0.000 1.136 60 R CA 1.410 57.508 56.100 -0.004 0.000 0.959 60 R CB -1.068 29.189 30.300 -0.071 0.000 0.856 60 R HN 0.389 nan 8.270 nan 0.000 0.437 61 A N 1.934 124.764 122.820 0.018 0.000 1.883 61 A HA -0.160 4.156 4.320 -0.007 0.000 0.217 61 A C 2.340 180.091 177.584 0.279 0.000 1.186 61 A CA 1.396 53.504 52.037 0.118 0.000 0.624 61 A CB -0.586 18.575 19.000 0.269 0.000 0.822 61 A HN 0.194 nan 8.150 nan 0.000 0.444 62 I N -0.260 120.456 120.570 0.242 0.000 2.208 62 I HA -0.241 3.925 4.170 -0.007 0.000 0.245 62 I C 2.631 178.838 176.117 0.149 0.000 1.097 62 I CA 1.328 62.745 61.300 0.194 0.000 1.363 62 I CB -0.477 37.620 38.000 0.160 0.000 1.051 62 I HN 0.405 nan 8.210 nan 0.000 0.413 63 G N -0.173 108.702 108.800 0.125 0.000 2.443 63 G HA2 -0.110 3.846 3.960 -0.007 0.000 0.219 63 G HA3 -0.110 3.846 3.960 -0.007 0.000 0.219 63 G C 1.613 176.586 174.900 0.122 0.000 1.131 63 G CA 0.752 45.911 45.100 0.098 0.000 0.775 63 G HN 0.508 nan 8.290 nan 0.000 0.547 64 A N -0.122 122.812 122.820 0.189 0.000 2.252 64 A HA 0.418 4.733 4.320 -0.007 0.000 0.213 64 A C 2.016 179.833 177.584 0.389 0.000 1.188 64 A CA -0.037 52.169 52.037 0.280 0.000 0.863 64 A CB -0.057 19.115 19.000 0.287 0.000 0.893 64 A HN 0.310 nan 8.150 nan 0.000 0.495 65 I N 0.315 121.082 120.570 0.329 0.000 2.567 65 I HA -0.091 4.075 4.170 -0.007 0.000 0.257 65 I C -1.104 175.022 176.117 0.015 0.000 1.184 65 I CA 0.778 62.151 61.300 0.122 0.000 1.451 65 I CB 0.015 38.009 38.000 -0.011 0.000 1.089 65 I HN 0.158 nan 8.210 nan 0.000 0.441 66 P HA -0.085 nan 4.420 nan 0.000 0.226 66 P C 0.718 178.030 177.300 0.020 0.000 1.153 66 P CA 1.220 64.333 63.100 0.022 0.000 0.777 66 P CB -0.009 31.712 31.700 0.034 0.000 0.794 67 R N -1.922 118.617 120.500 0.064 0.000 2.466 67 R HA 0.203 4.538 4.340 -0.007 0.000 0.279 67 R C 0.038 176.352 176.300 0.024 0.000 0.976 67 R CA -0.439 55.691 56.100 0.050 0.000 1.081 67 R CB -0.307 30.051 30.300 0.095 0.000 1.215 67 R HN 0.151 nan 8.270 nan 0.000 0.546 68 F N 1.436 121.242 119.950 -0.240 0.000 2.427 68 F HA 0.096 4.620 4.527 -0.005 0.000 0.352 68 F C 0.941 176.550 175.800 -0.317 0.000 1.100 68 F CA -0.480 57.234 58.000 -0.475 0.000 1.191 68 F CB 1.134 39.541 39.000 -0.988 0.000 1.128 68 F HN -0.081 nan 8.300 nan 0.000 0.533 69 S N 3.738 118.853 115.700 -0.975 0.000 2.847 69 S HA 0.487 4.953 4.470 -0.007 0.000 0.254 69 S C 0.564 174.684 174.600 -0.800 0.000 1.039 69 S CA 0.032 57.816 58.200 -0.694 0.000 1.113 69 S CB 0.055 63.048 63.200 -0.345 0.000 1.092 69 S HN 1.878 nan 8.310 nan 0.000 0.620 70 A N 1.868 123.863 122.820 -1.375 0.000 3.061 70 A HA -0.197 4.119 4.320 -0.007 0.000 0.244 70 A C 1.441 178.842 177.584 -0.305 0.000 1.357 70 A CA 0.779 52.395 52.037 -0.701 0.000 0.889 70 A CB -2.514 16.279 19.000 -0.346 0.000 1.092 70 A HN 0.542 nan 8.150 nan 0.000 0.694 71 R N 0.215 120.547 120.500 -0.280 0.000 2.193 71 R HA -0.023 4.313 4.340 -0.007 0.000 0.229 71 R C 1.096 177.384 176.300 -0.019 0.000 1.110 71 R CA 1.465 57.501 56.100 -0.106 0.000 0.988 71 R CB -0.330 29.930 30.300 -0.066 0.000 0.871 71 R HN 1.382 nan 8.270 nan 0.000 0.458 72 S N -0.648 115.069 115.700 0.028 0.000 2.720 72 S HA 0.325 4.791 4.470 -0.007 0.000 0.287 72 S C -0.261 174.454 174.600 0.191 0.000 1.168 72 S CA -0.821 57.450 58.200 0.117 0.000 0.832 72 S CB 1.686 64.990 63.200 0.174 0.000 1.166 72 S HN 0.166 nan 8.310 nan 0.000 0.493 73 S N 0.438 116.252 115.700 0.190 0.000 2.579 73 S HA 0.539 5.005 4.470 -0.007 0.000 0.275 73 S C 1.485 176.277 174.600 0.321 0.000 1.345 73 S CA -0.301 58.034 58.200 0.225 0.000 1.031 73 S CB 0.487 63.775 63.200 0.146 0.000 0.892 73 S HN 1.613 nan 8.310 nan 0.000 0.529 74 A N 2.228 125.203 122.820 0.259 0.000 1.940 74 A HA -0.127 4.189 4.320 -0.007 0.000 0.219 74 A C 2.313 180.074 177.584 0.295 0.000 1.176 74 A CA 1.720 53.786 52.037 0.048 0.000 0.631 74 A CB -0.851 18.118 19.000 -0.052 0.000 0.814 74 A HN 0.949 nan 8.150 nan 0.000 0.446 75 R N -0.982 119.644 120.500 0.211 0.000 2.091 75 R HA -0.118 4.217 4.340 -0.007 0.000 0.238 75 R C 2.226 178.577 176.300 0.085 0.000 1.136 75 R CA 2.149 58.319 56.100 0.118 0.000 0.959 75 R CB -0.514 29.818 30.300 0.053 0.000 0.856 75 R HN 0.540 nan 8.270 nan 0.000 0.437 76 T N -0.613 114.018 114.554 0.129 0.000 2.737 76 T HA -0.183 4.163 4.350 -0.007 0.000 0.265 76 T C 1.074 175.868 174.700 0.157 0.000 1.038 76 T CA 1.315 63.474 62.100 0.098 0.000 1.144 76 T CB -0.454 68.490 68.868 0.127 0.000 0.866 76 T HN 0.507 nan 8.240 nan 0.000 0.434 77 W N 1.721 123.058 121.300 0.062 0.000 2.304 77 W HA -0.210 4.448 4.660 -0.005 0.000 0.315 77 W C 1.913 178.442 176.519 0.018 0.000 1.233 77 W CA 1.076 58.465 57.345 0.074 0.000 1.261 77 W CB -0.668 28.869 29.460 0.129 0.000 1.150 77 W HN 0.174 nan 8.180 nan 0.000 0.494 78 L N 0.511 121.815 121.223 0.135 0.000 2.072 78 L HA -0.077 4.259 4.340 -0.007 0.000 0.205 78 L C 2.317 179.052 176.870 -0.224 0.000 1.079 78 L CA 1.921 56.692 54.840 -0.116 0.000 0.752 78 L CB -1.051 41.098 42.059 0.150 0.000 0.906 78 L HN 0.109 nan 8.230 nan 0.000 0.436 79 L N -0.683 120.424 121.223 -0.192 0.000 2.201 79 L HA -0.107 4.229 4.340 -0.007 0.000 0.212 79 L C 2.630 179.404 176.870 -0.160 0.000 1.105 79 L CA 0.863 55.505 54.840 -0.328 0.000 0.775 79 L CB -1.020 40.648 42.059 -0.651 0.000 0.913 79 L HN 0.347 nan 8.230 nan 0.000 0.440 80 A N 0.684 123.443 122.820 -0.102 0.000 1.933 80 A HA -0.167 4.148 4.320 -0.007 0.000 0.218 80 A C 2.220 179.834 177.584 0.050 0.000 1.175 80 A CA 1.460 53.501 52.037 0.008 0.000 0.628 80 A CB -0.541 18.465 19.000 0.010 0.000 0.814 80 A HN 0.345 nan 8.150 nan 0.000 0.444 81 I N -0.276 120.181 120.570 -0.188 0.000 2.202 81 I HA -0.259 3.907 4.170 -0.007 0.000 0.242 81 I C 2.993 179.077 176.117 -0.054 0.000 1.091 81 I CA 0.989 62.162 61.300 -0.211 0.000 1.368 81 I CB -0.432 37.306 38.000 -0.438 0.000 1.058 81 I HN 0.339 nan 8.210 nan 0.000 0.410 82 A N 0.857 123.640 122.820 -0.062 0.000 1.927 82 A HA -0.294 4.022 4.320 -0.007 0.000 0.220 82 A C 2.357 180.020 177.584 0.132 0.000 1.185 82 A CA 2.058 54.122 52.037 0.046 0.000 0.639 82 A CB -0.696 18.402 19.000 0.163 0.000 0.820 82 A HN 0.307 nan 8.150 nan 0.000 0.451 83 R N -1.262 119.358 120.500 0.199 0.000 2.083 83 R HA -0.133 4.202 4.340 -0.007 0.000 0.237 83 R C 2.241 178.532 176.300 -0.015 0.000 1.137 83 R CA 1.778 57.932 56.100 0.091 0.000 0.951 83 R CB -0.510 29.820 30.300 0.051 0.000 0.851 83 R HN 0.749 nan 8.270 nan 0.000 0.434 84 H N -0.686 118.371 119.070 -0.021 0.000 2.353 84 H HA -0.105 4.447 4.556 -0.006 0.000 0.300 84 H C 2.149 177.458 175.328 -0.032 0.000 1.090 84 H CA 1.719 57.748 56.048 -0.032 0.000 1.327 84 H CB -0.020 29.712 29.762 -0.050 0.000 1.383 84 H HN 0.060 nan 8.280 nan 0.000 0.508 85 V N 0.698 120.658 119.914 0.077 0.000 2.295 85 V HA -0.209 3.907 4.120 -0.007 0.000 0.246 85 V C 2.781 178.880 176.094 0.009 0.000 1.049 85 V CA 1.338 63.652 62.300 0.023 0.000 1.024 85 V CB -0.526 31.284 31.823 -0.021 0.000 0.648 85 V HN 0.179 nan 8.190 nan 0.000 0.447 86 V N 0.383 120.281 119.914 -0.027 0.000 2.343 86 V HA -0.270 3.846 4.120 -0.007 0.000 0.247 86 V C 2.711 178.802 176.094 -0.004 0.000 1.051 86 V CA 1.949 64.223 62.300 -0.042 0.000 1.036 86 V CB -1.332 30.410 31.823 -0.135 0.000 0.654 86 V HN 0.553 nan 8.190 nan 0.000 0.451 87 A N 0.577 123.374 122.820 -0.038 0.000 1.859 87 A HA -0.315 4.001 4.320 -0.007 0.000 0.217 87 A C 1.991 179.568 177.584 -0.012 0.000 1.198 87 A CA 2.325 54.333 52.037 -0.048 0.000 0.629 87 A CB -0.911 18.034 19.000 -0.092 0.000 0.830 87 A HN 0.551 nan 8.150 nan 0.000 0.446 88 D N -1.244 119.166 120.400 0.017 0.000 2.149 88 D HA -0.215 4.421 4.640 -0.007 0.000 0.194 88 D C 1.677 177.999 176.300 0.036 0.000 1.001 88 D CA 1.965 55.980 54.000 0.026 0.000 0.849 88 D CB -0.772 40.053 40.800 0.042 0.000 0.939 88 D HN 0.808 nan 8.370 nan 0.000 0.449 89 H N 0.619 119.664 119.070 -0.042 0.000 2.489 89 H HA -0.037 4.515 4.556 -0.007 0.000 0.293 89 H C 1.709 177.006 175.328 -0.052 0.000 1.066 89 H CA 1.132 57.152 56.048 -0.046 0.000 1.305 89 H CB -0.139 29.587 29.762 -0.059 0.000 1.386 89 H HN 0.320 nan 8.280 nan 0.000 0.551 90 I N -0.772 119.741 120.570 -0.094 0.000 3.914 90 I HA 0.228 4.393 4.170 -0.007 0.000 0.333 90 I C 0.623 176.671 176.117 -0.115 0.000 1.449 90 I CA -0.506 60.697 61.300 -0.163 0.000 1.135 90 I CB -0.108 37.833 38.000 -0.097 0.000 1.073 90 I HN 0.084 nan 8.210 nan 0.000 0.401 91 R N 0.000 120.448 120.500 -0.087 0.000 2.786 91 R HA 0.000 4.336 4.340 -0.007 0.000 0.208 91 R CA 0.000 56.062 56.100 -0.064 0.000 0.921 91 R CB 0.000 30.276 30.300 -0.039 0.000 0.687 91 R HN 0.000 nan 8.270 nan 0.000 0.535