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 1xpp_1_D DATA FIRST_RESID 7 DATA SEQUENCE AESSLRVISK EKNSITVEMI NYDNTLLRTL VEEILKDDQV DEARYYIKHP DATA SEQUENCE VIDNPQIYVR VKSGKPQSAI KRAVRKLSKL YEDLGTQFQK EFQRYESDHM DATA SEQUENCE I 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.530 177.584 -0.089 0.000 1.274 7 A CA 0.000 51.999 52.037 -0.064 0.000 0.836 7 A CB 0.000 18.963 19.000 -0.061 0.000 0.831 8 E N 1.268 121.414 120.200 -0.090 0.000 2.301 8 E HA 0.610 4.959 4.350 -0.001 0.000 0.275 8 E C 0.782 177.274 176.600 -0.180 0.000 1.030 8 E CA 0.482 56.813 56.400 -0.115 0.000 0.852 8 E CB 1.043 30.696 29.700 -0.079 0.000 1.060 8 E HN 0.754 nan 8.360 nan 0.000 0.401 9 S N 1.899 117.428 115.700 -0.285 0.000 2.617 9 S HA 0.719 5.189 4.470 -0.001 0.000 0.269 9 S C -0.257 174.170 174.600 -0.288 0.000 1.292 9 S CA -0.471 57.413 58.200 -0.526 0.000 1.010 9 S CB 1.064 63.567 63.200 -1.160 0.000 0.944 9 S HN 0.517 nan 8.310 nan 0.000 0.536 10 S N 0.556 116.145 115.700 -0.185 0.000 2.596 10 S HA 0.774 5.243 4.470 -0.001 0.000 0.270 10 S C -1.191 173.538 174.600 0.214 0.000 1.155 10 S CA -1.019 57.205 58.200 0.039 0.000 0.827 10 S CB 0.720 63.928 63.200 0.014 0.000 1.130 10 S HN 1.468 nan 8.310 nan 0.000 0.467 11 L N -1.341 119.993 121.223 0.186 0.000 2.409 11 L HA 1.035 5.374 4.340 -0.001 0.000 0.255 11 L C -0.811 176.115 176.870 0.094 0.000 1.027 11 L CA -1.018 53.920 54.840 0.165 0.000 0.834 11 L CB 1.517 43.669 42.059 0.154 0.000 1.426 11 L HN 0.973 nan 8.230 nan 0.000 0.411 12 R N 0.095 120.641 120.500 0.076 0.000 2.536 12 R HA 0.700 5.039 4.340 -0.001 0.000 0.269 12 R C -1.950 174.381 176.300 0.051 0.000 1.113 12 R CA -0.454 55.679 56.100 0.055 0.000 0.948 12 R CB 2.016 32.346 30.300 0.050 0.000 1.237 12 R HN 0.619 nan 8.270 nan 0.000 0.441 13 V N 7.034 126.974 119.914 0.042 0.000 2.521 13 V HA 0.147 4.266 4.120 -0.001 0.000 0.286 13 V C 1.303 177.421 176.094 0.040 0.000 1.034 13 V CA 0.555 62.880 62.300 0.042 0.000 1.045 13 V CB 0.731 32.575 31.823 0.035 0.000 0.974 13 V HN 0.816 nan 8.190 nan 0.000 0.480 14 I N 1.447 122.043 120.570 0.044 0.000 4.327 14 I HA 0.505 4.674 4.170 -0.001 0.000 0.331 14 I C 0.504 176.640 176.117 0.032 0.000 1.348 14 I CA 0.177 61.498 61.300 0.035 0.000 1.152 14 I CB 0.857 38.875 38.000 0.031 0.000 1.151 14 I HN 0.509 nan 8.210 nan 0.000 0.410 15 S N 1.289 117.016 115.700 0.045 0.000 2.542 15 S HA 0.640 5.110 4.470 -0.001 0.000 0.276 15 S C -1.537 173.100 174.600 0.061 0.000 1.148 15 S CA -0.588 57.640 58.200 0.046 0.000 0.886 15 S CB 1.663 64.889 63.200 0.044 0.000 1.109 15 S HN 0.291 nan 8.310 nan 0.000 0.458 16 K N 2.928 123.359 120.400 0.052 0.000 2.731 16 K HA 0.451 4.770 4.320 -0.001 0.000 0.257 16 K C -1.076 175.551 176.600 0.045 0.000 1.032 16 K CA -0.238 56.080 56.287 0.050 0.000 0.983 16 K CB 0.799 33.321 32.500 0.036 0.000 1.248 16 K HN 0.564 nan 8.250 nan 0.000 0.484 17 E N 1.998 122.233 120.200 0.058 0.000 2.469 17 E HA 0.272 4.621 4.350 -0.001 0.000 0.246 17 E C 0.341 176.965 176.600 0.041 0.000 0.969 17 E CA -0.806 55.624 56.400 0.050 0.000 0.881 17 E CB 0.839 30.578 29.700 0.065 0.000 1.320 17 E HN 0.500 nan 8.360 nan 0.000 0.421 18 K N 0.518 120.939 120.400 0.035 0.000 2.005 18 K HA -0.209 4.110 4.320 -0.001 0.000 0.229 18 K C 0.499 177.110 176.600 0.019 0.000 1.050 18 K CA 2.006 58.308 56.287 0.024 0.000 0.994 18 K CB -0.077 32.437 32.500 0.024 0.000 0.736 18 K HN 0.272 nan 8.250 nan 0.000 0.448 19 N N 0.136 118.848 118.700 0.020 0.000 2.416 19 N HA 0.062 4.801 4.740 -0.001 0.000 0.267 19 N C -1.025 174.477 175.510 -0.012 0.000 1.294 19 N CA 0.057 53.108 53.050 0.002 0.000 0.891 19 N CB 1.261 39.748 38.487 -0.001 0.000 1.238 19 N HN 0.236 nan 8.380 nan 0.000 0.508 20 S N -0.640 115.066 115.700 0.010 0.000 2.607 20 S HA 0.763 5.232 4.470 -0.001 0.000 0.273 20 S C -0.824 173.796 174.600 0.034 0.000 1.148 20 S CA -0.757 57.440 58.200 -0.006 0.000 0.833 20 S CB 2.454 65.716 63.200 0.103 0.000 1.130 20 S HN 0.087 nan 8.310 nan 0.000 0.470 21 I N 0.644 121.226 120.570 0.020 0.000 2.841 21 I HA 0.586 4.755 4.170 -0.001 0.000 0.298 21 I C -1.632 174.571 176.117 0.145 0.000 1.304 21 I CA -0.219 61.123 61.300 0.070 0.000 1.019 21 I CB 2.391 40.405 38.000 0.023 0.000 1.282 21 I HN 0.875 nan 8.210 nan 0.000 0.432 22 T N 5.493 120.144 114.554 0.161 0.000 2.848 22 T HA 0.601 4.951 4.350 -0.001 0.000 0.285 22 T C -1.054 173.713 174.700 0.111 0.000 0.995 22 T CA -0.459 61.751 62.100 0.184 0.000 0.970 22 T CB 1.868 70.838 68.868 0.170 0.000 0.976 22 T HN 0.239 nan 8.240 nan 0.000 0.441 23 V N 2.637 122.617 119.914 0.110 0.000 2.540 23 V HA 0.431 4.550 4.120 -0.001 0.000 0.302 23 V C 0.052 176.199 176.094 0.088 0.000 1.035 23 V CA -0.967 61.380 62.300 0.079 0.000 0.873 23 V CB 1.855 33.709 31.823 0.051 0.000 0.992 23 V HN 0.878 nan 8.190 nan 0.000 0.428 24 E N 4.890 125.138 120.200 0.079 0.000 2.229 24 E HA 0.418 4.768 4.350 -0.001 0.000 0.283 24 E C -0.988 175.677 176.600 0.109 0.000 1.030 24 E CA -0.563 55.890 56.400 0.088 0.000 0.836 24 E CB 0.752 30.495 29.700 0.071 0.000 1.068 24 E HN 0.512 nan 8.360 nan 0.000 0.401 25 M N 5.858 125.537 119.600 0.132 0.000 2.125 25 M HA 0.409 4.889 4.480 -0.001 0.000 0.321 25 M C -0.707 175.770 176.300 0.294 0.000 0.983 25 M CA -0.498 54.934 55.300 0.220 0.000 0.934 25 M CB 0.790 33.431 32.600 0.068 0.000 1.542 25 M HN 0.444 nan 8.290 nan 0.000 0.424 26 I N 4.179 124.929 120.570 0.300 0.000 2.404 26 I HA 0.319 4.489 4.170 -0.001 0.000 0.293 26 I C 0.184 176.276 176.117 -0.041 0.000 0.992 26 I CA -0.506 60.863 61.300 0.115 0.000 1.149 26 I CB 1.445 39.476 38.000 0.052 0.000 1.315 26 I HN 0.715 nan 8.210 nan 0.000 0.446 27 N N 3.178 121.852 118.700 -0.042 0.000 2.747 27 N HA -0.239 4.500 4.740 -0.001 0.000 0.249 27 N C -0.998 174.365 175.510 -0.245 0.000 1.107 27 N CA 1.019 53.987 53.050 -0.137 0.000 0.707 27 N CB -1.609 36.770 38.487 -0.181 0.000 1.054 27 N HN 0.493 nan 8.380 nan 0.000 0.555 28 Y N 0.614 120.907 120.300 -0.012 0.000 2.354 28 Y HA 0.300 4.849 4.550 -0.001 0.000 0.322 28 Y C 1.104 176.986 175.900 -0.030 0.000 1.253 28 Y CA -0.685 57.402 58.100 -0.021 0.000 1.272 28 Y CB 0.716 39.164 38.460 -0.019 0.000 1.255 28 Y HN -0.104 nan 8.280 nan 0.000 0.500 29 D N 0.842 121.319 120.400 0.129 0.000 2.458 29 D HA 0.004 4.644 4.640 -0.001 0.000 0.243 29 D C 0.636 176.958 176.300 0.037 0.000 1.146 29 D CA 0.570 54.600 54.000 0.052 0.000 0.877 29 D CB 0.437 41.250 40.800 0.022 0.000 1.176 29 D HN 0.561 nan 8.370 nan 0.000 0.461 30 N N 0.934 119.631 118.700 -0.005 0.000 2.137 30 N HA -0.196 4.543 4.740 -0.001 0.000 0.190 30 N C 1.345 176.786 175.510 -0.114 0.000 1.017 30 N CA 1.029 54.040 53.050 -0.065 0.000 0.859 30 N CB 0.089 38.532 38.487 -0.073 0.000 1.002 30 N HN 0.360 nan 8.380 nan 0.000 0.428 31 T N 1.597 116.108 114.554 -0.072 0.000 2.720 31 T HA -0.139 4.210 4.350 -0.001 0.000 0.268 31 T C 1.922 176.581 174.700 -0.068 0.000 1.037 31 T CA 0.703 62.761 62.100 -0.070 0.000 1.144 31 T CB -0.290 68.559 68.868 -0.033 0.000 0.864 31 T HN 0.233 nan 8.240 nan 0.000 0.444 32 L N 0.639 121.837 121.223 -0.042 0.000 2.012 32 L HA -0.094 4.245 4.340 -0.001 0.000 0.210 32 L C 2.200 179.014 176.870 -0.094 0.000 1.073 32 L CA 1.513 56.329 54.840 -0.041 0.000 0.748 32 L CB -0.344 41.719 42.059 0.006 0.000 0.891 32 L HN 0.268 nan 8.230 nan 0.000 0.431 33 L N -0.765 120.379 121.223 -0.132 0.000 2.046 33 L HA -0.188 4.151 4.340 -0.001 0.000 0.208 33 L C 2.821 179.562 176.870 -0.214 0.000 1.077 33 L CA 1.334 56.071 54.840 -0.171 0.000 0.747 33 L CB -0.700 41.260 42.059 -0.164 0.000 0.896 33 L HN 0.239 nan 8.230 nan 0.000 0.432 34 R N -0.491 119.802 120.500 -0.345 0.000 2.092 34 R HA -0.085 4.254 4.340 -0.001 0.000 0.231 34 R C 2.313 178.554 176.300 -0.098 0.000 1.119 34 R CA 1.711 57.586 56.100 -0.375 0.000 0.970 34 R CB -0.682 29.354 30.300 -0.440 0.000 0.864 34 R HN 0.326 nan 8.270 nan 0.000 0.440 35 T N 2.004 116.518 114.554 -0.067 0.000 2.746 35 T HA -0.119 4.230 4.350 -0.001 0.000 0.267 35 T C 1.750 176.454 174.700 0.007 0.000 1.039 35 T CA 1.004 63.103 62.100 -0.001 0.000 1.142 35 T CB -0.204 68.687 68.868 0.039 0.000 0.866 35 T HN 0.069 nan 8.240 nan 0.000 0.444 36 L N 1.350 122.563 121.223 -0.015 0.000 2.017 36 L HA -0.032 4.308 4.340 -0.001 0.000 0.208 36 L C 2.420 179.294 176.870 0.006 0.000 1.073 36 L CA 1.562 56.394 54.840 -0.012 0.000 0.745 36 L CB -0.800 41.229 42.059 -0.050 0.000 0.894 36 L HN 0.073 nan 8.230 nan 0.000 0.432 37 V N -0.194 119.739 119.914 0.032 0.000 2.358 37 V HA -0.280 3.839 4.120 -0.001 0.000 0.246 37 V C 2.599 178.726 176.094 0.055 0.000 1.047 37 V CA 1.904 64.247 62.300 0.071 0.000 1.035 37 V CB -0.642 31.302 31.823 0.202 0.000 0.658 37 V HN 0.603 nan 8.190 nan 0.000 0.452 38 E N 0.052 120.288 120.200 0.059 0.000 2.097 38 E HA -0.329 4.021 4.350 -0.001 0.000 0.196 38 E C 2.180 178.790 176.600 0.017 0.000 1.000 38 E CA 1.881 58.304 56.400 0.040 0.000 0.804 38 E CB -0.003 29.719 29.700 0.037 0.000 0.740 38 E HN 0.639 nan 8.360 nan 0.000 0.454 39 E N 0.539 120.746 120.200 0.012 0.000 2.072 39 E HA -0.139 4.210 4.350 -0.001 0.000 0.191 39 E C 1.978 178.575 176.600 -0.004 0.000 0.985 39 E CA 1.211 57.611 56.400 0.001 0.000 0.801 39 E CB -0.202 29.500 29.700 0.003 0.000 0.750 39 E HN 0.365 nan 8.360 nan 0.000 0.452 40 I N 0.226 120.793 120.570 -0.004 0.000 2.286 40 I HA -0.238 3.932 4.170 -0.001 0.000 0.248 40 I C 2.037 178.144 176.117 -0.017 0.000 1.115 40 I CA 0.734 62.025 61.300 -0.014 0.000 1.392 40 I CB -0.167 37.821 38.000 -0.020 0.000 1.065 40 I HN 0.146 nan 8.210 nan 0.000 0.418 41 L N 0.440 121.658 121.223 -0.010 0.000 2.450 41 L HA -0.171 4.168 4.340 -0.001 0.000 0.224 41 L C 2.134 178.996 176.870 -0.012 0.000 1.149 41 L CA 1.109 55.942 54.840 -0.012 0.000 0.816 41 L CB -0.413 41.643 42.059 -0.004 0.000 0.932 41 L HN 0.208 nan 8.230 nan 0.000 0.449 42 K N -0.870 119.523 120.400 -0.011 0.000 2.418 42 K HA -0.037 4.282 4.320 -0.001 0.000 0.195 42 K C 0.464 177.055 176.600 -0.015 0.000 1.035 42 K CA 0.016 56.296 56.287 -0.013 0.000 1.003 42 K CB 0.024 32.516 32.500 -0.014 0.000 0.793 42 K HN 0.099 nan 8.250 nan 0.000 0.494 43 D N 2.105 122.494 120.400 -0.017 0.000 2.343 43 D HA -0.064 4.576 4.640 -0.001 0.000 0.255 43 D C 0.621 176.910 176.300 -0.018 0.000 1.187 43 D CA -0.072 53.917 54.000 -0.018 0.000 0.875 43 D CB 0.892 41.679 40.800 -0.021 0.000 1.136 43 D HN 0.191 nan 8.370 nan 0.000 0.469 44 D N 2.458 122.848 120.400 -0.016 0.000 2.350 44 D HA -0.180 4.459 4.640 -0.001 0.000 0.216 44 D C 0.702 176.993 176.300 -0.016 0.000 0.968 44 D CA 0.680 54.671 54.000 -0.015 0.000 0.894 44 D CB 0.129 40.922 40.800 -0.012 0.000 0.909 44 D HN 0.535 nan 8.370 nan 0.000 0.520 45 Q N 0.274 120.063 119.800 -0.018 0.000 2.403 45 Q HA 0.136 4.475 4.340 -0.001 0.000 0.203 45 Q C 0.208 176.192 176.000 -0.027 0.000 0.932 45 Q CA 0.031 55.822 55.803 -0.020 0.000 0.945 45 Q CB 1.370 30.097 28.738 -0.019 0.000 1.045 45 Q HN 0.153 nan 8.270 nan 0.000 0.511 46 V N 1.583 121.479 119.914 -0.030 0.000 2.439 46 V HA 0.010 4.130 4.120 -0.001 0.000 0.282 46 V C 0.756 176.827 176.094 -0.037 0.000 1.039 46 V CA 0.026 62.301 62.300 -0.042 0.000 0.913 46 V CB 1.625 33.420 31.823 -0.046 0.000 0.983 46 V HN 0.155 nan 8.190 nan 0.000 0.460 47 D N 2.881 123.254 120.400 -0.045 0.000 2.269 47 D HA 0.113 4.752 4.640 -0.001 0.000 0.220 47 D C 0.471 176.756 176.300 -0.026 0.000 0.962 47 D CA 0.819 54.802 54.000 -0.028 0.000 0.884 47 D CB 0.832 41.619 40.800 -0.022 0.000 1.023 47 D HN 0.694 nan 8.370 nan 0.000 0.484 48 E N -1.156 119.009 120.200 -0.057 0.000 2.366 48 E HA 0.629 4.979 4.350 -0.001 0.000 0.278 48 E C -1.675 174.860 176.600 -0.109 0.000 0.923 48 E CA -0.705 55.671 56.400 -0.040 0.000 0.761 48 E CB 2.765 32.496 29.700 0.053 0.000 1.231 48 E HN 0.041 nan 8.360 nan 0.000 0.443 49 A N 3.121 125.905 122.820 -0.061 0.000 2.437 49 A HA 0.728 5.048 4.320 -0.001 0.000 0.293 49 A C -1.215 176.341 177.584 -0.047 0.000 1.038 49 A CA -0.780 51.217 52.037 -0.067 0.000 0.708 49 A CB 1.288 20.257 19.000 -0.053 0.000 1.251 49 A HN 0.400 nan 8.150 nan 0.000 0.409 50 R N 1.131 121.610 120.500 -0.035 0.000 2.673 50 R HA 0.500 4.839 4.340 -0.001 0.000 0.281 50 R C -1.606 174.536 176.300 -0.264 0.000 0.991 50 R CA -0.427 55.525 56.100 -0.246 0.000 0.896 50 R CB 1.772 31.880 30.300 -0.319 0.000 1.201 50 R HN 0.844 nan 8.270 nan 0.000 0.457 51 Y N -0.578 119.517 120.300 -0.343 0.000 2.457 51 Y HA 0.676 5.226 4.550 -0.001 0.000 0.333 51 Y C -0.985 174.597 175.900 -0.529 0.000 1.119 51 Y CA -1.292 56.642 58.100 -0.278 0.000 1.143 51 Y CB 0.993 39.385 38.460 -0.113 0.000 1.230 51 Y HN 0.409 nan 8.280 nan 0.000 0.469 52 Y N 3.202 123.644 120.300 0.237 0.000 2.363 52 Y HA 0.532 5.082 4.550 -0.001 0.000 0.325 52 Y C -0.139 175.862 175.900 0.169 0.000 0.984 52 Y CA -0.727 57.466 58.100 0.155 0.000 1.248 52 Y CB 1.198 39.707 38.460 0.082 0.000 1.116 52 Y HN 0.641 nan 8.280 nan 0.000 0.470 53 I N 1.606 122.343 120.570 0.278 0.000 3.674 53 I HA -0.011 4.159 4.170 -0.001 0.000 0.248 53 I C 1.751 177.893 176.117 0.042 0.000 1.134 53 I CA 0.042 61.432 61.300 0.151 0.000 1.519 53 I CB 0.315 38.382 38.000 0.112 0.000 1.598 53 I HN 0.401 nan 8.210 nan 0.000 0.442 54 K N 0.167 120.525 120.400 -0.069 0.000 2.361 54 K HA 0.200 4.519 4.320 -0.001 0.000 0.194 54 K C -0.085 176.211 176.600 -0.508 0.000 1.032 54 K CA 0.504 56.606 56.287 -0.308 0.000 1.048 54 K CB 0.328 32.577 32.500 -0.418 0.000 0.842 54 K HN 0.314 nan 8.250 nan 0.000 0.526 55 H N 1.605 120.753 119.070 0.131 0.000 2.679 55 H HA 0.353 4.908 4.556 -0.001 0.000 0.360 55 H C -2.455 172.989 175.328 0.192 0.000 1.105 55 H CA -2.124 53.996 56.048 0.119 0.000 1.196 55 H CB 2.033 31.850 29.762 0.092 0.000 1.636 55 H HN -0.022 nan 8.280 nan 0.000 0.531 56 P HA 0.092 nan 4.420 nan 0.000 0.318 56 P C -0.140 177.217 177.300 0.095 0.000 1.309 56 P CA -0.601 62.588 63.100 0.148 0.000 0.736 56 P CB 0.971 32.703 31.700 0.053 0.000 1.440 57 V N 1.569 121.520 119.914 0.061 0.000 2.415 57 V HA 0.159 4.278 4.120 -0.001 0.000 0.267 57 V C 0.669 176.774 176.094 0.018 0.000 1.042 57 V CA 0.325 62.648 62.300 0.037 0.000 1.000 57 V CB -1.126 30.716 31.823 0.032 0.000 1.015 57 V HN 0.285 nan 8.190 nan 0.000 0.478 58 I N 0.172 120.755 120.570 0.021 0.000 2.969 58 I HA 0.631 4.800 4.170 -0.001 0.000 0.307 58 I C 0.276 176.405 176.117 0.020 0.000 1.149 58 I CA -0.892 60.417 61.300 0.015 0.000 1.008 58 I CB 2.231 40.241 38.000 0.017 0.000 1.232 58 I HN 0.179 nan 8.210 nan 0.000 0.435 59 D N 1.720 122.131 120.400 0.017 0.000 2.117 59 D HA -0.004 4.635 4.640 -0.001 0.000 0.198 59 D C 0.004 176.321 176.300 0.028 0.000 0.982 59 D CA 1.740 55.751 54.000 0.019 0.000 0.828 59 D CB 0.040 40.849 40.800 0.015 0.000 0.967 59 D HN 0.514 nan 8.370 nan 0.000 0.464 60 N N -0.615 118.109 118.700 0.040 0.000 2.329 60 N HA 0.285 5.024 4.740 -0.001 0.000 0.282 60 N C -2.781 172.777 175.510 0.080 0.000 1.198 60 N CA -1.216 51.869 53.050 0.057 0.000 0.790 60 N CB 2.414 40.937 38.487 0.060 0.000 1.579 60 N HN -0.246 nan 8.380 nan 0.000 0.475 61 P HA 0.034 nan 4.420 nan 0.000 0.267 61 P C -0.767 176.623 177.300 0.150 0.000 1.201 61 P CA 0.449 63.631 63.100 0.136 0.000 0.775 61 P CB 0.639 32.413 31.700 0.123 0.000 0.854 62 Q N 0.941 120.869 119.800 0.214 0.000 2.423 62 Q HA 0.663 5.003 4.340 -0.001 0.000 0.278 62 Q C -0.540 175.656 176.000 0.327 0.000 1.097 62 Q CA -0.926 55.014 55.803 0.228 0.000 0.809 62 Q CB 2.257 31.108 28.738 0.188 0.000 1.391 62 Q HN 0.425 nan 8.270 nan 0.000 0.428 63 I N -1.625 119.097 120.570 0.252 0.000 2.646 63 I HA 0.653 4.823 4.170 -0.001 0.000 0.299 63 I C -1.526 174.776 176.117 0.309 0.000 1.036 63 I CA -1.077 60.377 61.300 0.256 0.000 1.074 63 I CB 1.618 39.693 38.000 0.125 0.000 1.258 63 I HN 0.590 nan 8.210 nan 0.000 0.430 64 Y N 5.401 125.815 120.300 0.191 0.000 2.391 64 Y HA 0.787 5.336 4.550 -0.001 0.000 0.341 64 Y C -1.722 174.230 175.900 0.087 0.000 0.965 64 Y CA -1.041 57.157 58.100 0.163 0.000 1.067 64 Y CB 1.884 40.512 38.460 0.280 0.000 1.199 64 Y HN 0.501 nan 8.280 nan 0.000 0.450 65 V N 7.261 126.834 119.914 -0.569 0.000 2.577 65 V HA 0.576 4.695 4.120 -0.001 0.000 0.303 65 V C -0.851 174.845 176.094 -0.663 0.000 1.042 65 V CA -0.940 61.052 62.300 -0.514 0.000 0.872 65 V CB 1.846 33.545 31.823 -0.206 0.000 0.998 65 V HN 0.782 nan 8.190 nan 0.000 0.423 66 R N 3.194 123.359 120.500 -0.558 0.000 2.599 66 R HA 0.829 5.168 4.340 -0.001 0.000 0.295 66 R C -1.057 175.154 176.300 -0.148 0.000 0.963 66 R CA -0.478 55.443 56.100 -0.298 0.000 0.883 66 R CB 2.106 32.289 30.300 -0.194 0.000 1.171 66 R HN 0.690 nan 8.270 nan 0.000 0.450 67 V N 1.309 121.169 119.914 -0.090 0.000 2.630 67 V HA 0.437 4.557 4.120 -0.001 0.000 0.305 67 V C 0.535 176.610 176.094 -0.031 0.000 1.046 67 V CA -0.720 61.546 62.300 -0.056 0.000 0.934 67 V CB 1.964 33.759 31.823 -0.047 0.000 1.003 67 V HN 0.866 nan 8.190 nan 0.000 0.451 68 K N 2.199 122.585 120.400 -0.024 0.000 2.155 68 K HA 0.139 4.458 4.320 -0.001 0.000 0.203 68 K C 0.662 177.256 176.600 -0.011 0.000 1.052 68 K CA 1.394 57.673 56.287 -0.013 0.000 0.948 68 K CB -0.058 32.435 32.500 -0.011 0.000 0.728 68 K HN 0.956 nan 8.250 nan 0.000 0.448 69 S N -1.113 114.579 115.700 -0.014 0.000 2.607 69 S HA 0.664 5.134 4.470 -0.001 0.000 0.273 69 S C 0.177 174.770 174.600 -0.013 0.000 1.148 69 S CA -0.638 57.555 58.200 -0.011 0.000 0.833 69 S CB 1.780 64.975 63.200 -0.009 0.000 1.130 69 S HN 0.408 nan 8.310 nan 0.000 0.470 70 G N 1.378 110.172 108.800 -0.010 0.000 2.601 70 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.252 70 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.252 70 G C -0.951 173.942 174.900 -0.012 0.000 1.294 70 G CA -0.034 45.060 45.100 -0.010 0.000 0.912 70 G HN 0.934 nan 8.290 nan 0.000 0.574 71 K N 1.661 122.054 120.400 -0.012 0.000 2.164 71 K HA 0.467 4.787 4.320 -0.001 0.000 0.258 71 K C -1.303 175.284 176.600 -0.021 0.000 0.951 71 K CA -1.439 54.841 56.287 -0.012 0.000 0.844 71 K CB 2.596 35.092 32.500 -0.007 0.000 1.099 71 K HN 0.269 nan 8.250 nan 0.000 0.435 72 P HA -0.233 nan 4.420 nan 0.000 0.217 72 P C 0.918 178.199 177.300 -0.032 0.000 1.151 72 P CA 1.316 64.391 63.100 -0.042 0.000 0.828 72 P CB 0.285 31.954 31.700 -0.053 0.000 0.788 73 Q N 0.334 120.123 119.800 -0.017 0.000 2.170 73 Q HA -0.088 4.251 4.340 -0.001 0.000 0.203 73 Q C 1.894 177.887 176.000 -0.012 0.000 0.976 73 Q CA 1.675 57.472 55.803 -0.010 0.000 0.858 73 Q CB -1.549 27.188 28.738 -0.002 0.000 0.907 73 Q HN 0.164 nan 8.270 nan 0.000 0.433 74 S N 1.655 117.348 115.700 -0.013 0.000 2.383 74 S HA 0.009 4.478 4.470 -0.001 0.000 0.227 74 S C 2.145 176.736 174.600 -0.016 0.000 1.026 74 S CA 1.087 59.280 58.200 -0.012 0.000 0.981 74 S CB -0.311 62.883 63.200 -0.010 0.000 0.818 74 S HN 0.641 nan 8.310 nan 0.000 0.472 75 A N 1.592 124.398 122.820 -0.023 0.000 1.902 75 A HA -0.025 4.294 4.320 -0.001 0.000 0.217 75 A C 2.052 179.621 177.584 -0.025 0.000 1.181 75 A CA 1.109 53.130 52.037 -0.027 0.000 0.623 75 A CB -0.696 18.280 19.000 -0.040 0.000 0.818 75 A HN 0.476 nan 8.150 nan 0.000 0.443 76 I N -0.504 120.051 120.570 -0.026 0.000 2.179 76 I HA -0.287 3.883 4.170 -0.001 0.000 0.242 76 I C 2.560 178.668 176.117 -0.015 0.000 1.088 76 I CA 1.945 63.232 61.300 -0.022 0.000 1.357 76 I CB -0.300 37.687 38.000 -0.022 0.000 1.051 76 I HN 0.385 nan 8.210 nan 0.000 0.409 77 K N 1.259 121.652 120.400 -0.010 0.000 2.032 77 K HA -0.207 4.112 4.320 -0.001 0.000 0.209 77 K C 2.345 178.943 176.600 -0.004 0.000 1.048 77 K CA 1.507 57.791 56.287 -0.005 0.000 0.927 77 K CB -0.059 32.440 32.500 -0.002 0.000 0.712 77 K HN 0.184 nan 8.250 nan 0.000 0.441 78 R N -0.073 120.423 120.500 -0.007 0.000 2.096 78 R HA -0.171 4.168 4.340 -0.001 0.000 0.240 78 R C 2.418 178.715 176.300 -0.006 0.000 1.139 78 R CA 1.528 57.624 56.100 -0.007 0.000 0.952 78 R CB -0.449 29.845 30.300 -0.010 0.000 0.854 78 R HN 0.292 nan 8.270 nan 0.000 0.436 79 A N 0.600 123.415 122.820 -0.008 0.000 1.898 79 A HA -0.095 4.225 4.320 -0.001 0.000 0.216 79 A C 2.394 179.981 177.584 0.005 0.000 1.181 79 A CA 1.302 53.336 52.037 -0.005 0.000 0.620 79 A CB -0.498 18.497 19.000 -0.008 0.000 0.819 79 A HN 0.117 nan 8.150 nan 0.000 0.442 80 V N 0.489 120.405 119.914 0.004 0.000 2.295 80 V HA -0.251 3.869 4.120 -0.001 0.000 0.246 80 V C 2.730 178.839 176.094 0.025 0.000 1.049 80 V CA 2.085 64.394 62.300 0.014 0.000 1.024 80 V CB -0.818 31.009 31.823 0.006 0.000 0.648 80 V HN 0.465 nan 8.190 nan 0.000 0.447 81 R N 0.379 120.889 120.500 0.016 0.000 2.092 81 R HA -0.092 4.247 4.340 -0.001 0.000 0.231 81 R C 2.239 178.549 176.300 0.017 0.000 1.119 81 R CA 1.117 57.228 56.100 0.018 0.000 0.970 81 R CB -0.568 29.739 30.300 0.010 0.000 0.864 81 R HN 0.532 nan 8.270 nan 0.000 0.440 82 K N 0.630 121.035 120.400 0.008 0.000 2.057 82 K HA -0.059 4.260 4.320 -0.001 0.000 0.207 82 K C 2.278 178.878 176.600 0.001 0.000 1.049 82 K CA 1.071 57.356 56.287 -0.003 0.000 0.931 82 K CB -0.201 32.291 32.500 -0.013 0.000 0.714 82 K HN 0.104 nan 8.250 nan 0.000 0.440 83 L N 0.652 121.892 121.223 0.028 0.000 2.056 83 L HA -0.182 4.157 4.340 -0.001 0.000 0.207 83 L C 2.434 179.397 176.870 0.155 0.000 1.078 83 L CA 0.994 55.879 54.840 0.075 0.000 0.749 83 L CB -0.354 41.782 42.059 0.129 0.000 0.901 83 L HN 0.106 nan 8.230 nan 0.000 0.433 84 S N -0.284 115.489 115.700 0.122 0.000 2.370 84 S HA -0.248 4.222 4.470 -0.001 0.000 0.226 84 S C 1.972 176.633 174.600 0.102 0.000 1.033 84 S CA 1.578 59.854 58.200 0.128 0.000 1.011 84 S CB -0.185 63.059 63.200 0.074 0.000 0.852 84 S HN 0.332 nan 8.310 nan 0.000 0.457 85 K N 1.029 121.458 120.400 0.048 0.000 2.057 85 K HA -0.017 4.302 4.320 -0.001 0.000 0.207 85 K C 2.056 178.650 176.600 -0.010 0.000 1.049 85 K CA 0.919 57.217 56.287 0.018 0.000 0.931 85 K CB -0.257 32.242 32.500 -0.001 0.000 0.714 85 K HN 0.259 nan 8.250 nan 0.000 0.440 86 L N 0.063 121.251 121.223 -0.059 0.000 1.989 86 L HA -0.240 4.100 4.340 -0.001 0.000 0.211 86 L C 2.309 179.064 176.870 -0.192 0.000 1.071 86 L CA 1.701 56.434 54.840 -0.179 0.000 0.749 86 L CB -0.497 41.369 42.059 -0.322 0.000 0.890 86 L HN 0.269 nan 8.230 nan 0.000 0.431 87 Y N -0.359 119.949 120.300 0.014 0.000 2.263 87 Y HA -0.200 4.350 4.550 -0.001 0.000 0.292 87 Y C 2.571 178.492 175.900 0.036 0.000 1.130 87 Y CA 0.990 59.109 58.100 0.032 0.000 1.179 87 Y CB -0.133 38.347 38.460 0.034 0.000 0.998 87 Y HN 0.191 nan 8.280 nan 0.000 0.532 88 E N 0.185 120.480 120.200 0.159 0.000 2.051 88 E HA -0.211 4.138 4.350 -0.001 0.000 0.192 88 E C 1.542 178.178 176.600 0.060 0.000 0.991 88 E CA 1.507 57.966 56.400 0.098 0.000 0.799 88 E CB -0.109 29.632 29.700 0.069 0.000 0.748 88 E HN 0.430 nan 8.360 nan 0.000 0.449 89 D N 0.485 120.898 120.400 0.020 0.000 2.144 89 D HA -0.135 4.505 4.640 -0.001 0.000 0.200 89 D C 1.933 178.213 176.300 -0.034 0.000 0.978 89 D CA 0.479 54.468 54.000 -0.018 0.000 0.833 89 D CB -0.237 40.535 40.800 -0.047 0.000 0.961 89 D HN 0.044 nan 8.370 nan 0.000 0.470 90 L N 0.924 122.135 121.223 -0.021 0.000 2.012 90 L HA -0.065 4.275 4.340 -0.001 0.000 0.210 90 L C 2.177 179.096 176.870 0.082 0.000 1.073 90 L CA 2.260 57.085 54.840 -0.024 0.000 0.748 90 L CB -0.978 41.116 42.059 0.058 0.000 0.891 90 L HN 0.076 nan 8.230 nan 0.000 0.431 91 G N -2.221 106.678 108.800 0.166 0.000 2.422 91 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.218 91 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.218 91 G C 1.437 176.402 174.900 0.107 0.000 1.146 91 G CA 1.107 46.326 45.100 0.198 0.000 0.769 91 G HN 0.446 nan 8.290 nan 0.000 0.547 92 T N 0.847 115.427 114.554 0.045 0.000 2.746 92 T HA -0.129 4.221 4.350 -0.001 0.000 0.267 92 T C 2.446 177.123 174.700 -0.039 0.000 1.039 92 T CA 1.497 63.603 62.100 0.009 0.000 1.142 92 T CB -0.175 68.692 68.868 -0.003 0.000 0.866 92 T HN 0.351 nan 8.240 nan 0.000 0.444 93 Q N -0.276 119.466 119.800 -0.097 0.000 2.046 93 Q HA -0.039 4.300 4.340 -0.001 0.000 0.200 93 Q C 2.138 177.963 176.000 -0.293 0.000 0.975 93 Q CA 1.200 56.883 55.803 -0.200 0.000 0.836 93 Q CB -0.330 28.239 28.738 -0.280 0.000 0.896 93 Q HN 0.451 nan 8.270 nan 0.000 0.428 94 F N 1.535 121.288 119.950 -0.328 0.000 2.161 94 F HA -0.236 4.291 4.527 -0.001 0.000 0.300 94 F C 2.522 177.842 175.800 -0.800 0.000 1.089 94 F CA 1.186 58.756 58.000 -0.717 0.000 1.282 94 F CB -0.200 38.540 39.000 -0.433 0.000 1.010 94 F HN 0.091 nan 8.300 nan 0.000 0.485 95 Q N 0.034 119.782 119.800 -0.086 0.000 2.049 95 Q HA -0.144 4.196 4.340 -0.001 0.000 0.198 95 Q C 2.327 178.334 176.000 0.012 0.000 0.971 95 Q CA 1.116 56.938 55.803 0.033 0.000 0.833 95 Q CB -0.574 28.215 28.738 0.084 0.000 0.896 95 Q HN 0.382 nan 8.270 nan 0.000 0.434 96 K N 0.645 121.023 120.400 -0.035 0.000 2.057 96 K HA -0.189 4.130 4.320 -0.001 0.000 0.206 96 K C 1.968 178.571 176.600 0.005 0.000 1.050 96 K CA 1.358 57.642 56.287 -0.006 0.000 0.935 96 K CB 0.152 32.639 32.500 -0.021 0.000 0.715 96 K HN 0.011 nan 8.250 nan 0.000 0.439 97 E N 0.168 120.324 120.200 -0.074 0.000 2.106 97 E HA -0.152 4.197 4.350 -0.001 0.000 0.192 97 E C 1.673 178.358 176.600 0.141 0.000 0.984 97 E CA 1.287 57.674 56.400 -0.021 0.000 0.806 97 E CB -0.201 29.421 29.700 -0.129 0.000 0.750 97 E HN 0.146 nan 8.360 nan 0.000 0.458 98 F N 1.368 121.396 119.950 0.131 0.000 2.095 98 F HA -0.181 4.345 4.527 -0.001 0.000 0.298 98 F C 2.483 178.371 175.800 0.146 0.000 1.104 98 F CA 1.671 59.753 58.000 0.137 0.000 1.232 98 F CB -1.590 37.479 39.000 0.114 0.000 0.987 98 F HN 0.251 nan 8.300 nan 0.000 0.475 99 Q N 0.718 120.697 119.800 0.298 0.000 2.084 99 Q HA -0.201 4.138 4.340 -0.001 0.000 0.202 99 Q C 2.208 178.309 176.000 0.168 0.000 0.978 99 Q CA 1.789 57.710 55.803 0.196 0.000 0.844 99 Q CB -0.831 27.989 28.738 0.137 0.000 0.898 99 Q HN 0.280 nan 8.270 nan 0.000 0.426 100 R N -0.102 120.496 120.500 0.163 0.000 2.070 100 R HA -0.215 4.124 4.340 -0.001 0.000 0.233 100 R C 2.120 178.532 176.300 0.187 0.000 1.137 100 R CA 1.820 58.008 56.100 0.147 0.000 0.945 100 R CB -1.155 29.224 30.300 0.131 0.000 0.845 100 R HN 0.524 nan 8.270 nan 0.000 0.430 101 Y N 1.802 122.181 120.300 0.132 0.000 2.128 101 Y HA -0.173 4.377 4.550 -0.001 0.000 0.284 101 Y C 2.047 178.018 175.900 0.119 0.000 1.154 101 Y CA 2.242 60.419 58.100 0.128 0.000 1.149 101 Y CB -0.326 38.209 38.460 0.126 0.000 0.976 101 Y HN 0.274 nan 8.280 nan 0.000 0.505 102 E N -0.536 119.834 120.200 0.284 0.000 2.492 102 E HA -0.199 4.150 4.350 -0.001 0.000 0.204 102 E C 1.373 178.007 176.600 0.057 0.000 1.073 102 E CA 0.701 57.225 56.400 0.206 0.000 0.887 102 E CB -0.313 29.496 29.700 0.182 0.000 0.813 102 E HN 0.272 nan 8.360 nan 0.000 0.562 103 S N 0.796 116.484 115.700 -0.020 0.000 2.679 103 S HA -0.061 4.408 4.470 -0.001 0.000 0.233 103 S C -0.272 174.241 174.600 -0.144 0.000 0.951 103 S CA -0.233 57.933 58.200 -0.056 0.000 0.973 103 S CB -0.159 63.016 63.200 -0.040 0.000 0.778 103 S HN 0.366 nan 8.310 nan 0.000 0.477 104 D N 1.993 122.234 120.400 -0.264 0.000 5.645 104 D HA -0.269 4.370 4.640 -0.001 0.000 0.083 104 D C -0.497 175.514 176.300 -0.482 0.000 0.946 104 D CA 1.751 55.404 54.000 -0.578 0.000 0.733 104 D CB -0.349 40.342 40.800 -0.182 0.000 1.206 104 D HN 0.834 nan 8.370 nan 0.000 0.639 105 H N 2.131 120.611 119.070 -0.983 0.000 2.904 105 H HA 0.601 5.157 4.556 -0.001 0.000 0.290 105 H C -1.723 173.485 175.328 -0.199 0.000 1.437 105 H CA -0.647 55.157 56.048 -0.408 0.000 1.147 105 H CB 0.456 30.075 29.762 -0.239 0.000 1.824 105 H HN 0.287 nan 8.280 nan 0.000 0.505 106 M N 2.675 121.685 119.600 -0.983 0.000 2.183 106 M HA 0.461 4.940 4.480 -0.001 0.000 0.277 106 M C -1.280 174.651 176.300 -0.616 0.000 0.995 106 M CA 0.056 55.054 55.300 -0.503 0.000 0.969 106 M CB 1.646 34.218 32.600 -0.047 0.000 1.659 106 M HN 0.518 nan 8.290 nan 0.000 0.462 107 I N 0.000 120.366 120.570 -0.340 0.000 2.984 107 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 107 I CA 0.000 61.249 61.300 -0.085 0.000 1.566 107 I CB 0.000 38.016 38.000 0.027 0.000 1.214 107 I HN 0.000 nan 8.210 nan 0.000 0.494