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_B DATA FIRST_RESID 3 DATA SEQUENCE ATASDDEAVT ALALSAAKGN GRALEAFIKA TQQDVWRFVA YLSDVGSADD DATA SEQUENCE LTQETFLRAI GAIPRFSARS SARTWLLAIA RHVVADHIR 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.597 177.584 0.022 0.000 1.274 3 A CA 0.000 52.049 52.037 0.020 0.000 0.836 3 A CB 0.000 19.011 19.000 0.018 0.000 0.831 4 T N -0.320 114.247 114.554 0.022 0.000 9.700 4 T HA -0.337 4.012 4.350 -0.002 0.000 0.364 4 T C 2.391 177.108 174.700 0.029 0.000 1.428 4 T CA 4.458 66.573 62.100 0.025 0.000 2.245 4 T CB -1.571 nan 68.868 nan 0.000 2.685 4 T HN 2.083 nan 8.240 nan 0.000 1.033 5 A N -0.017 122.820 122.820 0.030 0.000 2.067 5 A HA 0.298 4.617 4.320 -0.002 0.000 0.219 5 A C 2.854 180.459 177.584 0.034 0.000 1.158 5 A CA 2.167 54.224 52.037 0.034 0.000 0.661 5 A CB -0.704 18.314 19.000 0.031 0.000 0.801 5 A HN 1.009 nan 8.150 nan 0.000 0.452 6 S N -0.246 115.471 115.700 0.029 0.000 2.383 6 S HA -0.239 4.229 4.470 -0.002 0.000 0.229 6 S C 1.697 176.316 174.600 0.032 0.000 1.030 6 S CA 2.024 60.241 58.200 0.028 0.000 1.002 6 S CB -0.442 62.771 63.200 0.023 0.000 0.829 6 S HN 0.657 nan 8.310 nan 0.000 0.467 7 D N 0.493 120.912 120.400 0.032 0.000 2.092 7 D HA -0.101 4.538 4.640 -0.002 0.000 0.193 7 D C 1.637 177.964 176.300 0.045 0.000 0.994 7 D CA 1.428 55.449 54.000 0.034 0.000 0.828 7 D CB -0.201 40.616 40.800 0.029 0.000 0.963 7 D HN 0.302 nan 8.370 nan 0.000 0.450 8 D N 0.058 120.487 120.400 0.049 0.000 2.190 8 D HA -0.139 4.500 4.640 -0.002 0.000 0.200 8 D C 1.904 178.250 176.300 0.077 0.000 0.992 8 D CA 0.674 54.713 54.000 0.065 0.000 0.854 8 D CB -0.077 40.762 40.800 0.065 0.000 0.936 8 D HN 0.228 nan 8.370 nan 0.000 0.462 9 E N 0.116 120.354 120.200 0.063 0.000 2.110 9 E HA -0.116 4.232 4.350 -0.002 0.000 0.193 9 E C 2.026 178.667 176.600 0.069 0.000 0.988 9 E CA 0.823 57.261 56.400 0.063 0.000 0.804 9 E CB -0.194 29.534 29.700 0.046 0.000 0.745 9 E HN 0.251 nan 8.360 nan 0.000 0.458 10 A N 0.930 123.788 122.820 0.064 0.000 1.858 10 A HA -0.144 4.175 4.320 -0.002 0.000 0.216 10 A C 2.622 180.266 177.584 0.101 0.000 1.190 10 A CA 1.545 53.623 52.037 0.068 0.000 0.617 10 A CB -0.820 18.212 19.000 0.054 0.000 0.827 10 A HN 0.132 nan 8.150 nan 0.000 0.443 11 V N 0.077 120.060 119.914 0.116 0.000 2.282 11 V HA -0.291 3.828 4.120 -0.002 0.000 0.249 11 V C 2.751 178.984 176.094 0.231 0.000 1.057 11 V CA 2.614 65.028 62.300 0.190 0.000 1.032 11 V CB -1.418 30.486 31.823 0.134 0.000 0.645 11 V HN 0.635 nan 8.190 nan 0.000 0.447 12 T N 0.177 114.833 114.554 0.171 0.000 2.746 12 T HA -0.152 4.197 4.350 -0.002 0.000 0.267 12 T C 2.058 176.846 174.700 0.147 0.000 1.039 12 T CA 1.562 63.770 62.100 0.181 0.000 1.142 12 T CB -0.441 68.540 68.868 0.189 0.000 0.866 12 T HN 0.597 nan 8.240 nan 0.000 0.444 13 A N 1.375 124.258 122.820 0.105 0.000 1.877 13 A HA -0.006 4.313 4.320 -0.002 0.000 0.216 13 A C 2.315 179.932 177.584 0.055 0.000 1.186 13 A CA 1.220 53.298 52.037 0.069 0.000 0.620 13 A CB -0.935 18.097 19.000 0.054 0.000 0.822 13 A HN 0.468 nan 8.150 nan 0.000 0.443 14 L N -0.748 120.525 121.223 0.084 0.000 2.043 14 L HA -0.270 4.069 4.340 -0.002 0.000 0.212 14 L C 3.101 179.938 176.870 -0.054 0.000 1.075 14 L CA 1.247 56.134 54.840 0.079 0.000 0.752 14 L CB -0.561 41.623 42.059 0.208 0.000 0.891 14 L HN 0.467 nan 8.230 nan 0.000 0.432 15 A N -0.364 122.351 122.820 -0.174 0.000 1.933 15 A HA -0.159 4.160 4.320 -0.002 0.000 0.218 15 A C 2.257 179.724 177.584 -0.195 0.000 1.175 15 A CA 1.398 53.107 52.037 -0.547 0.000 0.628 15 A CB -0.545 17.933 19.000 -0.870 0.000 0.814 15 A HN 0.375 nan 8.150 nan 0.000 0.444 16 L N -1.132 120.093 121.223 0.004 0.000 2.131 16 L HA -0.090 4.249 4.340 -0.002 0.000 0.206 16 L C 2.929 179.781 176.870 -0.031 0.000 1.087 16 L CA 1.345 56.199 54.840 0.024 0.000 0.767 16 L CB -0.274 41.793 42.059 0.013 0.000 0.917 16 L HN 0.520 nan 8.230 nan 0.000 0.441 17 S N -0.234 115.447 115.700 -0.032 0.000 2.355 17 S HA -0.164 4.305 4.470 -0.002 0.000 0.222 17 S C 2.158 176.729 174.600 -0.048 0.000 1.031 17 S CA 1.212 59.394 58.200 -0.031 0.000 0.993 17 S CB -0.064 63.128 63.200 -0.013 0.000 0.859 17 S HN 0.428 nan 8.310 nan 0.000 0.453 18 A N 1.678 124.450 122.820 -0.081 0.000 1.892 18 A HA 0.047 4.366 4.320 -0.002 0.000 0.218 18 A C 2.492 180.025 177.584 -0.086 0.000 1.188 18 A CA 2.132 54.113 52.037 -0.094 0.000 0.631 18 A CB -1.536 17.360 19.000 -0.173 0.000 0.822 18 A HN 0.844 nan 8.150 nan 0.000 0.447 19 A N -0.478 122.281 122.820 -0.103 0.000 1.978 19 A HA -0.177 4.142 4.320 -0.002 0.000 0.220 19 A C 1.926 179.484 177.584 -0.044 0.000 1.170 19 A CA 1.913 53.910 52.037 -0.067 0.000 0.636 19 A CB -0.394 18.570 19.000 -0.060 0.000 0.810 19 A HN 0.536 nan 8.150 nan 0.000 0.448 20 K N -1.264 119.111 120.400 -0.042 0.000 2.522 20 K HA 0.270 4.589 4.320 -0.002 0.000 0.194 20 K C 0.900 177.487 176.600 -0.022 0.000 1.026 20 K CA 0.483 56.752 56.287 -0.031 0.000 1.119 20 K CB -0.158 32.324 32.500 -0.030 0.000 0.856 20 K HN 0.664 nan 8.250 nan 0.000 0.513 21 G N 1.487 110.275 108.800 -0.021 0.000 2.157 21 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.239 21 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.239 21 G C -0.339 174.556 174.900 -0.009 0.000 0.982 21 G CA -0.234 44.860 45.100 -0.011 0.000 0.650 21 G HN 0.515 nan 8.290 nan 0.000 0.527 22 N N 0.443 119.134 118.700 -0.014 0.000 2.401 22 N HA 0.437 5.176 4.740 -0.002 0.000 0.255 22 N C 1.728 177.236 175.510 -0.003 0.000 1.110 22 N CA 0.379 53.424 53.050 -0.008 0.000 0.949 22 N CB 0.238 38.720 38.487 -0.008 0.000 1.110 22 N HN 0.192 nan 8.380 nan 0.000 0.490 23 G N 3.272 112.074 108.800 0.002 0.000 2.418 23 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.217 23 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.217 23 G C 1.461 176.368 174.900 0.012 0.000 1.158 23 G CA 0.381 45.486 45.100 0.008 0.000 0.771 23 G HN 0.598 nan 8.290 nan 0.000 0.545 24 R N 0.358 120.864 120.500 0.010 0.000 2.189 24 R HA 0.143 4.482 4.340 -0.002 0.000 0.218 24 R C 2.783 179.096 176.300 0.022 0.000 1.074 24 R CA 0.830 56.938 56.100 0.012 0.000 0.991 24 R CB -0.148 30.157 30.300 0.008 0.000 0.883 24 R HN 0.381 nan 8.270 nan 0.000 0.457 25 A N 1.079 123.913 122.820 0.023 0.000 1.935 25 A HA -0.084 4.235 4.320 -0.002 0.000 0.214 25 A C 2.011 179.633 177.584 0.063 0.000 1.178 25 A CA 0.473 52.532 52.037 0.036 0.000 0.640 25 A CB -0.258 18.750 19.000 0.013 0.000 0.825 25 A HN 0.160 nan 8.150 nan 0.000 0.447 26 L N 0.635 121.881 121.223 0.039 0.000 2.042 26 L HA -0.176 4.163 4.340 -0.002 0.000 0.210 26 L C 2.237 179.181 176.870 0.123 0.000 1.076 26 L CA 2.712 57.596 54.840 0.074 0.000 0.749 26 L CB -0.850 41.233 42.059 0.041 0.000 0.893 26 L HN 0.642 nan 8.230 nan 0.000 0.432 27 E N -0.762 119.473 120.200 0.059 0.000 2.058 27 E HA -0.240 4.109 4.350 -0.002 0.000 0.194 27 E C 2.039 178.651 176.600 0.020 0.000 0.997 27 E CA 1.314 57.727 56.400 0.022 0.000 0.801 27 E CB -0.155 29.547 29.700 0.003 0.000 0.746 27 E HN 0.582 nan 8.360 nan 0.000 0.450 28 A N 0.594 123.443 122.820 0.049 0.000 1.898 28 A HA -0.143 4.175 4.320 -0.002 0.000 0.216 28 A C 2.014 179.643 177.584 0.075 0.000 1.181 28 A CA 1.186 53.247 52.037 0.041 0.000 0.620 28 A CB -0.937 18.091 19.000 0.048 0.000 0.819 28 A HN 0.533 nan 8.150 nan 0.000 0.442 29 F N 0.865 120.803 119.950 -0.020 0.000 2.091 29 F HA -0.242 4.285 4.527 -0.001 0.000 0.299 29 F C 1.925 177.722 175.800 -0.005 0.000 1.103 29 F CA 2.074 60.076 58.000 0.003 0.000 1.228 29 F CB -0.238 38.772 39.000 0.017 0.000 0.984 29 F HN 0.202 nan 8.300 nan 0.000 0.477 30 I N 0.142 120.688 120.570 -0.041 0.000 2.202 30 I HA -0.300 3.869 4.170 -0.002 0.000 0.242 30 I C 2.411 178.285 176.117 -0.404 0.000 1.091 30 I CA 1.410 62.457 61.300 -0.422 0.000 1.368 30 I CB -0.548 37.144 38.000 -0.513 0.000 1.058 30 I HN 0.095 nan 8.210 nan 0.000 0.410 31 K N 0.907 121.172 120.400 -0.226 0.000 2.044 31 K HA -0.217 4.102 4.320 -0.002 0.000 0.210 31 K C 2.178 178.701 176.600 -0.128 0.000 1.049 31 K CA 1.786 57.980 56.287 -0.155 0.000 0.927 31 K CB -0.327 32.117 32.500 -0.094 0.000 0.713 31 K HN 0.336 nan 8.250 nan 0.000 0.443 32 A N 0.704 123.447 122.820 -0.128 0.000 2.067 32 A HA -0.115 4.203 4.320 -0.002 0.000 0.219 32 A C 1.980 179.491 177.584 -0.123 0.000 1.158 32 A CA 1.985 53.959 52.037 -0.105 0.000 0.661 32 A CB -0.418 18.531 19.000 -0.085 0.000 0.801 32 A HN 0.512 nan 8.150 nan 0.000 0.452 33 T N -4.730 109.721 114.554 -0.171 0.000 2.975 33 T HA 0.140 4.489 4.350 -0.002 0.000 0.261 33 T C 1.608 176.384 174.700 0.127 0.000 0.984 33 T CA 0.591 62.636 62.100 -0.093 0.000 0.911 33 T CB -0.048 68.651 68.868 -0.282 0.000 1.127 33 T HN 0.361 nan 8.240 nan 0.000 0.514 34 Q N 1.105 120.995 119.800 0.149 0.000 2.096 34 Q HA -0.302 4.037 4.340 -0.002 0.000 0.208 34 Q C 2.393 178.532 176.000 0.231 0.000 0.993 34 Q CA 2.355 58.320 55.803 0.270 0.000 0.862 34 Q CB -0.213 28.531 28.738 0.010 0.000 0.915 34 Q HN 0.572 nan 8.270 nan 0.000 0.416 35 Q N 0.252 120.119 119.800 0.112 0.000 2.020 35 Q HA -0.182 4.157 4.340 -0.002 0.000 0.202 35 Q C 1.499 177.606 176.000 0.177 0.000 0.982 35 Q CA 2.070 57.938 55.803 0.109 0.000 0.838 35 Q CB -0.120 28.637 28.738 0.032 0.000 0.899 35 Q HN 0.448 nan 8.270 nan 0.000 0.423 36 D N -0.807 119.667 120.400 0.123 0.000 2.116 36 D HA -0.166 4.473 4.640 -0.002 0.000 0.193 36 D C 1.885 178.266 176.300 0.135 0.000 0.998 36 D CA 1.581 55.650 54.000 0.115 0.000 0.836 36 D CB -0.266 40.561 40.800 0.046 0.000 0.951 36 D HN 0.177 nan 8.370 nan 0.000 0.449 37 V N -0.034 119.946 119.914 0.109 0.000 2.295 37 V HA -0.220 3.899 4.120 -0.002 0.000 0.246 37 V C 2.154 178.346 176.094 0.163 0.000 1.049 37 V CA 1.532 63.868 62.300 0.059 0.000 1.024 37 V CB -0.677 31.069 31.823 -0.128 0.000 0.648 37 V HN 0.280 nan 8.190 nan 0.000 0.447 38 W N 1.110 122.435 121.300 0.041 0.000 2.317 38 W HA -0.216 4.443 4.660 -0.002 0.000 0.318 38 W C 2.821 179.319 176.519 -0.035 0.000 1.227 38 W CA 2.222 59.572 57.345 0.009 0.000 1.269 38 W CB -0.210 29.255 29.460 0.010 0.000 1.155 38 W HN 0.037 nan 8.180 nan 0.000 0.484 39 R N -1.014 119.659 120.500 0.288 0.000 2.080 39 R HA -0.237 4.102 4.340 -0.002 0.000 0.236 39 R C 2.283 178.451 176.300 -0.220 0.000 1.137 39 R CA 1.976 58.086 56.100 0.016 0.000 0.943 39 R CB -1.466 28.904 30.300 0.117 0.000 0.846 39 R HN 0.257 nan 8.270 nan 0.000 0.431 40 F N 1.204 121.116 119.950 -0.063 0.000 2.087 40 F HA -0.278 4.248 4.527 -0.001 0.000 0.299 40 F C 2.211 177.973 175.800 -0.064 0.000 1.100 40 F CA 1.556 59.581 58.000 0.041 0.000 1.226 40 F CB -0.383 38.633 39.000 0.026 0.000 0.983 40 F HN -0.228 nan 8.300 nan 0.000 0.479 41 V N 0.013 119.887 119.914 -0.067 0.000 2.427 41 V HA -0.259 3.859 4.120 -0.002 0.000 0.248 41 V C 2.537 178.398 176.094 -0.388 0.000 1.051 41 V CA 1.761 63.926 62.300 -0.225 0.000 1.048 41 V CB -0.967 30.754 31.823 -0.170 0.000 0.666 41 V HN 0.494 nan 8.190 nan 0.000 0.456 42 A N -2.057 120.421 122.820 -0.570 0.000 2.119 42 A HA -0.125 4.194 4.320 -0.002 0.000 0.216 42 A C 1.947 179.285 177.584 -0.411 0.000 1.152 42 A CA 0.984 52.652 52.037 -0.615 0.000 0.708 42 A CB -0.598 17.824 19.000 -0.962 0.000 0.805 42 A HN 0.643 nan 8.150 nan 0.000 0.460 43 Y N -1.573 118.554 120.300 -0.287 0.000 2.373 43 Y HA -0.059 4.489 4.550 -0.002 0.000 0.293 43 Y C 1.832 177.586 175.900 -0.243 0.000 1.129 43 Y CA 0.418 58.378 58.100 -0.233 0.000 1.226 43 Y CB 0.227 38.542 38.460 -0.242 0.000 1.000 43 Y HN 0.257 nan 8.280 nan 0.000 0.549 44 L N -1.474 119.659 121.223 -0.151 0.000 2.590 44 L HA 0.096 4.435 4.340 -0.002 0.000 0.227 44 L C 1.230 178.029 176.870 -0.119 0.000 1.099 44 L CA 0.379 55.116 54.840 -0.171 0.000 0.872 44 L CB -0.339 41.543 42.059 -0.294 0.000 1.088 44 L HN 0.108 nan 8.230 nan 0.000 0.479 45 S N -2.227 113.393 115.700 -0.132 0.000 4.333 45 S HA 0.393 4.862 4.470 -0.002 0.000 0.203 45 S C -0.125 174.414 174.600 -0.101 0.000 1.107 45 S CA -0.436 57.716 58.200 -0.080 0.000 1.753 45 S CB 0.586 63.768 63.200 -0.031 0.000 1.009 45 S HN 0.190 nan 8.310 nan 0.000 0.779 46 D N -0.024 120.312 120.400 -0.108 0.000 2.564 46 D HA 0.429 5.067 4.640 -0.002 0.000 0.273 46 D C 0.983 177.154 176.300 -0.215 0.000 1.192 46 D CA -0.695 53.231 54.000 -0.122 0.000 1.080 46 D CB 1.095 41.860 40.800 -0.058 0.000 1.160 46 D HN 0.205 nan 8.370 nan 0.000 0.607 47 V N 0.012 119.828 119.914 -0.164 0.000 2.788 47 V HA 0.026 4.144 4.120 -0.002 0.000 0.251 47 V C 2.323 178.375 176.094 -0.070 0.000 1.068 47 V CA 1.890 64.082 62.300 -0.180 0.000 1.090 47 V CB -0.251 31.556 31.823 -0.026 0.000 0.710 47 V HN 0.800 nan 8.190 nan 0.000 0.467 48 G N -0.227 108.552 108.800 -0.034 0.000 2.421 48 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.217 48 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.217 48 G C 1.711 176.595 174.900 -0.028 0.000 1.143 48 G CA 1.047 46.149 45.100 0.003 0.000 0.784 48 G HN 0.551 nan 8.290 nan 0.000 0.541 49 S N 1.301 116.948 115.700 -0.088 0.000 2.423 49 S HA 0.067 4.536 4.470 -0.002 0.000 0.231 49 S C 2.652 177.124 174.600 -0.213 0.000 1.014 49 S CA 0.938 59.044 58.200 -0.156 0.000 0.965 49 S CB -0.179 62.907 63.200 -0.190 0.000 0.785 49 S HN 0.545 nan 8.310 nan 0.000 0.495 50 A N 2.302 124.954 122.820 -0.280 0.000 1.898 50 A HA -0.136 4.183 4.320 -0.002 0.000 0.216 50 A C 1.874 179.347 177.584 -0.186 0.000 1.181 50 A CA 1.523 53.275 52.037 -0.475 0.000 0.620 50 A CB -0.638 17.652 19.000 -1.183 0.000 0.819 50 A HN 0.308 nan 8.150 nan 0.000 0.442 51 D N 0.273 120.750 120.400 0.129 0.000 2.104 51 D HA -0.136 4.503 4.640 -0.002 0.000 0.194 51 D C 1.389 177.760 176.300 0.118 0.000 0.994 51 D CA 1.581 55.740 54.000 0.266 0.000 0.830 51 D CB -0.362 40.579 40.800 0.235 0.000 0.959 51 D HN 0.379 nan 8.370 nan 0.000 0.452 52 D N -0.437 119.981 120.400 0.031 0.000 2.117 52 D HA -0.092 4.547 4.640 -0.002 0.000 0.198 52 D C 2.066 178.339 176.300 -0.045 0.000 0.982 52 D CA 0.322 54.318 54.000 -0.007 0.000 0.828 52 D CB -0.221 40.556 40.800 -0.038 0.000 0.967 52 D HN 0.076 nan 8.370 nan 0.000 0.464 53 L N 0.742 121.892 121.223 -0.122 0.000 2.083 53 L HA -0.111 4.228 4.340 -0.002 0.000 0.209 53 L C 2.397 179.224 176.870 -0.072 0.000 1.083 53 L CA 1.483 56.240 54.840 -0.139 0.000 0.752 53 L CB -1.229 40.690 42.059 -0.233 0.000 0.899 53 L HN 0.034 nan 8.230 nan 0.000 0.433 54 T N -0.519 114.028 114.554 -0.011 0.000 2.684 54 T HA -0.277 4.072 4.350 -0.002 0.000 0.267 54 T C 1.757 176.550 174.700 0.154 0.000 1.036 54 T CA 1.769 63.919 62.100 0.083 0.000 1.148 54 T CB -0.198 68.836 68.868 0.277 0.000 0.863 54 T HN 0.605 nan 8.240 nan 0.000 0.436 55 Q N 0.944 120.847 119.800 0.171 0.000 2.137 55 Q HA -0.048 4.291 4.340 -0.002 0.000 0.198 55 Q C 2.126 178.207 176.000 0.136 0.000 0.960 55 Q CA 1.361 57.288 55.803 0.206 0.000 0.847 55 Q CB -0.260 28.571 28.738 0.155 0.000 0.915 55 Q HN 0.351 nan 8.270 nan 0.000 0.448 56 E N 1.228 121.461 120.200 0.056 0.000 2.085 56 E HA -0.163 4.186 4.350 -0.002 0.000 0.194 56 E C 1.771 178.362 176.600 -0.015 0.000 0.994 56 E CA 2.337 58.749 56.400 0.020 0.000 0.801 56 E CB -0.508 29.188 29.700 -0.007 0.000 0.743 56 E HN 0.502 nan 8.360 nan 0.000 0.453 57 T N -0.180 114.325 114.554 -0.082 0.000 2.720 57 T HA -0.161 4.188 4.350 -0.002 0.000 0.268 57 T C 1.596 176.154 174.700 -0.237 0.000 1.037 57 T CA 1.616 63.587 62.100 -0.216 0.000 1.144 57 T CB -0.536 68.117 68.868 -0.358 0.000 0.864 57 T HN 0.196 nan 8.240 nan 0.000 0.444 58 F N 0.738 120.698 119.950 0.017 0.000 2.186 58 F HA 0.091 4.617 4.527 -0.002 0.000 0.299 58 F C 2.164 177.995 175.800 0.052 0.000 1.090 58 F CA 0.527 58.557 58.000 0.051 0.000 1.307 58 F CB -0.412 38.624 39.000 0.060 0.000 1.019 58 F HN 0.060 nan 8.300 nan 0.000 0.489 59 L N -0.192 121.149 121.223 0.197 0.000 2.017 59 L HA -0.220 4.119 4.340 -0.002 0.000 0.208 59 L C 2.567 179.486 176.870 0.082 0.000 1.073 59 L CA 1.359 56.273 54.840 0.124 0.000 0.745 59 L CB -0.610 41.500 42.059 0.085 0.000 0.894 59 L HN 0.071 nan 8.230 nan 0.000 0.432 60 R N 0.071 120.588 120.500 0.029 0.000 2.081 60 R HA -0.112 4.227 4.340 -0.002 0.000 0.235 60 R C 2.406 178.702 176.300 -0.006 0.000 1.131 60 R CA 1.293 57.384 56.100 -0.015 0.000 0.960 60 R CB -0.652 29.598 30.300 -0.083 0.000 0.856 60 R HN 0.351 nan 8.270 nan 0.000 0.436 61 A N 1.900 124.718 122.820 -0.004 0.000 1.883 61 A HA -0.176 4.143 4.320 -0.002 0.000 0.217 61 A C 2.253 179.992 177.584 0.258 0.000 1.186 61 A CA 1.387 53.474 52.037 0.084 0.000 0.624 61 A CB -0.612 18.519 19.000 0.219 0.000 0.822 61 A HN 0.184 nan 8.150 nan 0.000 0.444 62 I N -0.296 120.411 120.570 0.229 0.000 2.194 62 I HA -0.259 3.910 4.170 -0.002 0.000 0.246 62 I C 2.641 178.843 176.117 0.143 0.000 1.093 62 I CA 1.244 62.655 61.300 0.186 0.000 1.355 62 I CB -0.481 37.609 38.000 0.151 0.000 1.046 62 I HN 0.424 nan 8.210 nan 0.000 0.413 63 G N -0.020 108.851 108.800 0.118 0.000 2.402 63 G HA2 -0.170 3.788 3.960 -0.002 0.000 0.216 63 G HA3 -0.170 3.788 3.960 -0.002 0.000 0.216 63 G C 1.707 176.681 174.900 0.123 0.000 1.162 63 G CA 0.757 45.913 45.100 0.094 0.000 0.777 63 G HN 0.506 nan 8.290 nan 0.000 0.539 64 A N -0.086 122.845 122.820 0.185 0.000 2.147 64 A HA 0.371 4.690 4.320 -0.002 0.000 0.211 64 A C 2.167 179.996 177.584 0.407 0.000 1.160 64 A CA 0.407 52.614 52.037 0.284 0.000 0.781 64 A CB -0.150 19.024 19.000 0.290 0.000 0.842 64 A HN 0.325 nan 8.150 nan 0.000 0.475 65 I N 0.643 121.437 120.570 0.375 0.000 2.264 65 I HA -0.142 4.027 4.170 -0.002 0.000 0.248 65 I C -0.989 175.149 176.117 0.034 0.000 1.111 65 I CA 1.306 62.689 61.300 0.138 0.000 1.382 65 I CB -0.250 37.748 38.000 -0.002 0.000 1.060 65 I HN 0.166 nan 8.210 nan 0.000 0.418 66 P HA -0.163 nan 4.420 nan 0.000 0.224 66 P C 0.905 178.217 177.300 0.021 0.000 1.142 66 P CA 1.466 64.580 63.100 0.024 0.000 0.778 66 P CB -0.132 31.588 31.700 0.033 0.000 0.764 67 R N -2.886 117.649 120.500 0.059 0.000 2.437 67 R HA 0.190 4.529 4.340 -0.002 0.000 0.257 67 R C 0.183 176.481 176.300 -0.003 0.000 0.927 67 R CA -0.539 55.585 56.100 0.040 0.000 1.078 67 R CB -0.033 30.327 30.300 0.099 0.000 1.161 67 R HN 0.118 nan 8.270 nan 0.000 0.529 68 F N 1.637 121.424 119.950 -0.272 0.000 2.504 68 F HA 0.018 4.543 4.527 -0.003 0.000 0.369 68 F C 0.921 176.514 175.800 -0.345 0.000 1.082 68 F CA -0.013 57.668 58.000 -0.531 0.000 1.216 68 F CB 0.968 39.314 39.000 -1.091 0.000 1.108 68 F HN -0.099 nan 8.300 nan 0.000 0.554 69 S N 3.988 119.078 115.700 -1.016 0.000 2.847 69 S HA 0.488 4.957 4.470 -0.002 0.000 0.254 69 S C 0.566 174.674 174.600 -0.820 0.000 1.039 69 S CA -0.013 57.760 58.200 -0.713 0.000 1.113 69 S CB 0.000 62.984 63.200 -0.361 0.000 1.092 69 S HN 1.865 nan 8.310 nan 0.000 0.620 70 A N 1.871 123.824 122.820 -1.446 0.000 2.996 70 A HA -0.202 4.117 4.320 -0.002 0.000 0.257 70 A C 1.472 178.843 177.584 -0.354 0.000 1.394 70 A CA 0.819 52.364 52.037 -0.820 0.000 0.820 70 A CB -2.479 16.276 19.000 -0.407 0.000 1.054 70 A HN 0.546 nan 8.150 nan 0.000 0.619 71 R N 0.109 120.418 120.500 -0.317 0.000 2.249 71 R HA -0.039 4.300 4.340 -0.002 0.000 0.230 71 R C 1.102 177.391 176.300 -0.018 0.000 1.121 71 R CA 1.471 57.501 56.100 -0.118 0.000 0.997 71 R CB -0.372 29.885 30.300 -0.071 0.000 0.867 71 R HN 1.428 nan 8.270 nan 0.000 0.465 72 S N -0.754 114.968 115.700 0.037 0.000 2.705 72 S HA 0.304 4.773 4.470 -0.002 0.000 0.280 72 S C -0.321 174.418 174.600 0.232 0.000 1.174 72 S CA -0.764 57.518 58.200 0.137 0.000 0.823 72 S CB 1.643 64.956 63.200 0.188 0.000 1.162 72 S HN 0.163 nan 8.310 nan 0.000 0.487 73 S N 0.482 116.319 115.700 0.227 0.000 2.579 73 S HA 0.548 5.017 4.470 -0.002 0.000 0.275 73 S C 1.471 176.279 174.600 0.347 0.000 1.345 73 S CA -0.281 58.074 58.200 0.259 0.000 1.031 73 S CB 0.566 63.866 63.200 0.166 0.000 0.892 73 S HN 1.635 nan 8.310 nan 0.000 0.529 74 A N 2.466 125.453 122.820 0.278 0.000 1.940 74 A HA -0.112 4.207 4.320 -0.002 0.000 0.219 74 A C 2.320 180.057 177.584 0.254 0.000 1.176 74 A CA 1.640 53.673 52.037 -0.007 0.000 0.631 74 A CB -0.813 18.090 19.000 -0.161 0.000 0.814 74 A HN 0.947 nan 8.150 nan 0.000 0.446 75 R N -0.988 119.629 120.500 0.195 0.000 2.091 75 R HA -0.121 4.218 4.340 -0.002 0.000 0.238 75 R C 2.245 178.596 176.300 0.084 0.000 1.136 75 R CA 2.125 58.291 56.100 0.111 0.000 0.959 75 R CB -0.509 29.826 30.300 0.059 0.000 0.856 75 R HN 0.546 nan 8.270 nan 0.000 0.437 76 T N -0.604 114.033 114.554 0.138 0.000 2.737 76 T HA -0.192 4.157 4.350 -0.002 0.000 0.265 76 T C 1.080 175.873 174.700 0.154 0.000 1.038 76 T CA 1.386 63.554 62.100 0.113 0.000 1.144 76 T CB -0.428 68.530 68.868 0.151 0.000 0.866 76 T HN 0.512 nan 8.240 nan 0.000 0.434 77 W N 1.771 123.103 121.300 0.054 0.000 2.318 77 W HA -0.192 4.468 4.660 -0.001 0.000 0.313 77 W C 1.935 178.445 176.519 -0.015 0.000 1.221 77 W CA 1.033 58.413 57.345 0.060 0.000 1.266 77 W CB -0.716 28.816 29.460 0.120 0.000 1.150 77 W HN 0.174 nan 8.180 nan 0.000 0.496 78 L N 0.722 121.986 121.223 0.069 0.000 2.027 78 L HA -0.138 4.201 4.340 -0.002 0.000 0.206 78 L C 2.361 179.040 176.870 -0.319 0.000 1.074 78 L CA 2.032 56.755 54.840 -0.197 0.000 0.745 78 L CB -1.114 40.993 42.059 0.080 0.000 0.898 78 L HN 0.141 nan 8.230 nan 0.000 0.433 79 L N -0.696 120.349 121.223 -0.296 0.000 2.141 79 L HA -0.144 4.194 4.340 -0.002 0.000 0.209 79 L C 2.686 179.375 176.870 -0.301 0.000 1.094 79 L CA 0.974 55.506 54.840 -0.513 0.000 0.763 79 L CB -1.072 40.544 42.059 -0.739 0.000 0.908 79 L HN 0.378 nan 8.230 nan 0.000 0.437 80 A N 0.816 123.539 122.820 -0.162 0.000 1.908 80 A HA -0.210 4.109 4.320 -0.002 0.000 0.218 80 A C 2.215 179.817 177.584 0.031 0.000 1.181 80 A CA 1.698 53.720 52.037 -0.026 0.000 0.627 80 A CB -0.674 18.333 19.000 0.012 0.000 0.818 80 A HN 0.364 nan 8.150 nan 0.000 0.445 81 I N -0.251 120.195 120.570 -0.205 0.000 2.226 81 I HA -0.288 3.881 4.170 -0.002 0.000 0.245 81 I C 2.963 179.024 176.117 -0.094 0.000 1.100 81 I CA 1.039 62.207 61.300 -0.220 0.000 1.374 81 I CB -0.454 37.264 38.000 -0.470 0.000 1.057 81 I HN 0.359 nan 8.210 nan 0.000 0.413 82 A N 0.670 123.408 122.820 -0.137 0.000 1.948 82 A HA -0.249 4.070 4.320 -0.002 0.000 0.220 82 A C 2.445 180.107 177.584 0.130 0.000 1.177 82 A CA 1.693 53.717 52.037 -0.022 0.000 0.636 82 A CB -0.634 18.362 19.000 -0.007 0.000 0.815 82 A HN 0.329 nan 8.150 nan 0.000 0.449 83 R N -1.481 119.121 120.500 0.170 0.000 2.075 83 R HA -0.098 4.241 4.340 -0.002 0.000 0.232 83 R C 2.155 178.462 176.300 0.010 0.000 1.126 83 R CA 1.385 57.561 56.100 0.127 0.000 0.963 83 R CB -0.390 29.963 30.300 0.088 0.000 0.858 83 R HN 0.741 nan 8.270 nan 0.000 0.435 84 H N -0.554 118.508 119.070 -0.015 0.000 2.353 84 H HA -0.109 4.447 4.556 -0.001 0.000 0.300 84 H C 2.210 177.527 175.328 -0.019 0.000 1.090 84 H CA 1.695 57.728 56.048 -0.024 0.000 1.327 84 H CB -0.016 29.717 29.762 -0.048 0.000 1.383 84 H HN 0.046 nan 8.280 nan 0.000 0.508 85 V N 0.832 120.801 119.914 0.091 0.000 2.332 85 V HA -0.211 3.908 4.120 -0.002 0.000 0.248 85 V C 2.757 178.872 176.094 0.035 0.000 1.055 85 V CA 1.316 63.636 62.300 0.034 0.000 1.038 85 V CB -0.535 31.276 31.823 -0.019 0.000 0.651 85 V HN 0.180 nan 8.190 nan 0.000 0.450 86 V N 0.166 120.094 119.914 0.023 0.000 2.358 86 V HA -0.219 3.900 4.120 -0.002 0.000 0.246 86 V C 2.708 178.832 176.094 0.050 0.000 1.047 86 V CA 1.830 64.146 62.300 0.026 0.000 1.035 86 V CB -1.173 30.634 31.823 -0.027 0.000 0.658 86 V HN 0.548 nan 8.190 nan 0.000 0.452 87 A N 0.428 123.253 122.820 0.009 0.000 1.873 87 A HA -0.312 4.006 4.320 -0.002 0.000 0.218 87 A C 1.965 179.559 177.584 0.016 0.000 1.193 87 A CA 2.288 54.319 52.037 -0.012 0.000 0.629 87 A CB -0.888 18.078 19.000 -0.057 0.000 0.826 87 A HN 0.542 nan 8.150 nan 0.000 0.447 88 D N -1.391 119.034 120.400 0.042 0.000 2.190 88 D HA -0.192 4.447 4.640 -0.002 0.000 0.200 88 D C 1.601 177.938 176.300 0.062 0.000 0.992 88 D CA 1.920 55.950 54.000 0.049 0.000 0.854 88 D CB -0.506 40.330 40.800 0.059 0.000 0.936 88 D HN 0.840 nan 8.370 nan 0.000 0.462 89 H N 0.088 119.145 119.070 -0.021 0.000 2.551 89 H HA 0.106 4.661 4.556 -0.002 0.000 0.266 89 H C 0.581 175.892 175.328 -0.029 0.000 0.964 89 H CA 0.058 56.091 56.048 -0.025 0.000 1.180 89 H CB -0.058 29.684 29.762 -0.033 0.000 1.408 89 H HN 0.100 nan 8.280 nan 0.000 0.563 90 I N 0.457 120.949 120.570 -0.131 0.000 2.307 90 I HA 0.412 4.581 4.170 -0.002 0.000 0.287 90 I C -0.507 175.535 176.117 -0.125 0.000 1.054 90 I CA -1.022 60.162 61.300 -0.193 0.000 1.218 90 I CB 1.042 38.970 38.000 -0.120 0.000 1.398 90 I HN 0.020 nan 8.210 nan 0.000 0.475 91 R N 0.000 120.416 120.500 -0.141 0.000 2.786 91 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 91 R CA 0.000 56.010 56.100 -0.150 0.000 0.921 91 R CB 0.000 30.211 30.300 -0.148 0.000 0.687 91 R HN 0.000 nan 8.270 nan 0.000 0.535