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 1vp7_1_A DATA FIRST_RESID 13 DATA SEQUENCE ARPLPQDFET ALAELESLVS AXENGTLPLE QSLSAYRRGV ELARVCQDRL DATA SEQUENCE AQAEQQVKVL EGDLLRPL 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 13 A HA 0.000 nan 4.320 nan 0.000 0.244 13 A C 0.000 177.581 177.584 -0.005 0.000 1.274 13 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 13 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 14 R N 1.240 121.736 120.500 -0.007 0.000 2.491 14 R HA 0.667 5.007 4.340 -0.000 0.000 0.283 14 R C -2.231 174.062 176.300 -0.011 0.000 1.072 14 R CA -0.722 55.372 56.100 -0.009 0.000 1.048 14 R CB -1.262 29.032 30.300 -0.010 0.000 0.983 14 R HN 0.720 nan 8.270 nan 0.000 0.450 15 P HA 0.141 nan 4.420 nan 0.000 0.268 15 P C -0.786 176.505 177.300 -0.015 0.000 1.208 15 P CA -0.465 62.629 63.100 -0.011 0.000 0.777 15 P CB 0.460 32.154 31.700 -0.009 0.000 0.875 16 L N 4.213 125.427 121.223 -0.016 0.000 2.296 16 L HA 0.514 4.854 4.340 -0.000 0.000 0.286 16 L C -2.356 174.501 176.870 -0.020 0.000 1.023 16 L CA -2.255 52.572 54.840 -0.022 0.000 0.812 16 L CB 0.893 42.938 42.059 -0.023 0.000 1.223 16 L HN 0.257 nan 8.230 nan 0.000 0.421 17 P HA 0.103 nan 4.420 nan 0.000 0.269 17 P C -0.864 176.425 177.300 -0.019 0.000 1.209 17 P CA -0.109 62.977 63.100 -0.023 0.000 0.776 17 P CB 0.728 32.407 31.700 -0.036 0.000 0.876 18 Q N 0.167 119.963 119.800 -0.007 0.000 2.189 18 Q HA 0.085 4.425 4.340 -0.000 0.000 0.223 18 Q C 0.064 176.078 176.000 0.023 0.000 0.828 18 Q CA 0.299 56.105 55.803 0.005 0.000 0.967 18 Q CB 0.587 29.329 28.738 0.007 0.000 1.139 18 Q HN 0.643 nan 8.270 nan 0.000 0.497 19 D N -0.854 119.560 120.400 0.024 0.000 2.193 19 D HA 0.036 4.676 4.640 -0.000 0.000 0.249 19 D C 0.659 177.001 176.300 0.069 0.000 1.034 19 D CA -0.710 53.326 54.000 0.059 0.000 0.902 19 D CB 1.208 42.038 40.800 0.050 0.000 1.182 19 D HN -0.156 nan 8.370 nan 0.000 0.436 20 F N 1.955 121.901 119.950 -0.008 0.000 2.065 20 F HA -0.287 4.240 4.527 -0.000 0.000 0.298 20 F C 2.221 178.016 175.800 -0.008 0.000 1.112 20 F CA 2.349 60.344 58.000 -0.008 0.000 1.212 20 F CB -0.092 38.904 39.000 -0.007 0.000 0.975 20 F HN 0.348 nan 8.300 nan 0.000 0.476 21 E N -0.639 119.606 120.200 0.075 0.000 2.051 21 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 21 E C 2.236 178.766 176.600 -0.118 0.000 0.991 21 E CA 1.690 58.077 56.400 -0.020 0.000 0.799 21 E CB -1.267 28.493 29.700 0.100 0.000 0.748 21 E HN 0.618 nan 8.360 nan 0.000 0.449 22 T N 0.492 115.002 114.554 -0.073 0.000 2.777 22 T HA -0.081 4.269 4.350 -0.000 0.000 0.266 22 T C 2.157 176.785 174.700 -0.120 0.000 1.040 22 T CA 1.213 63.268 62.100 -0.076 0.000 1.141 22 T CB -0.464 68.379 68.868 -0.042 0.000 0.868 22 T HN 0.414 nan 8.240 nan 0.000 0.444 23 A N 1.459 124.186 122.820 -0.155 0.000 1.877 23 A HA -0.016 4.304 4.320 -0.000 0.000 0.216 23 A C 2.258 179.700 177.584 -0.237 0.000 1.186 23 A CA 1.358 53.292 52.037 -0.172 0.000 0.620 23 A CB -0.890 18.012 19.000 -0.163 0.000 0.822 23 A HN 0.394 nan 8.150 nan 0.000 0.443 24 L N -0.105 120.877 121.223 -0.403 0.000 1.989 24 L HA -0.115 4.225 4.340 -0.000 0.000 0.211 24 L C 2.713 179.452 176.870 -0.219 0.000 1.071 24 L CA 2.441 57.035 54.840 -0.411 0.000 0.749 24 L CB -0.882 40.770 42.059 -0.679 0.000 0.890 24 L HN 0.354 nan 8.230 nan 0.000 0.431 25 A N -0.811 121.904 122.820 -0.175 0.000 1.908 25 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 25 A C 2.141 179.677 177.584 -0.081 0.000 1.181 25 A CA 1.997 53.975 52.037 -0.099 0.000 0.627 25 A CB -0.711 18.247 19.000 -0.071 0.000 0.818 25 A HN 0.667 nan 8.150 nan 0.000 0.445 26 E N -0.823 119.325 120.200 -0.086 0.000 2.106 26 E HA -0.169 4.181 4.350 -0.000 0.000 0.192 26 E C 1.951 178.510 176.600 -0.068 0.000 0.984 26 E CA 1.074 57.434 56.400 -0.067 0.000 0.806 26 E CB -0.290 29.372 29.700 -0.063 0.000 0.750 26 E HN 0.493 nan 8.360 nan 0.000 0.458 27 L N 1.940 123.109 121.223 -0.090 0.000 1.989 27 L HA -0.215 4.125 4.340 -0.000 0.000 0.211 27 L C 1.932 178.767 176.870 -0.059 0.000 1.071 27 L CA 1.900 56.692 54.840 -0.081 0.000 0.749 27 L CB -0.418 41.579 42.059 -0.103 0.000 0.890 27 L HN 0.027 nan 8.230 nan 0.000 0.431 28 E N -1.041 119.122 120.200 -0.062 0.000 2.070 28 E HA -0.272 4.078 4.350 -0.000 0.000 0.197 28 E C 2.282 178.865 176.600 -0.029 0.000 1.004 28 E CA 1.650 58.026 56.400 -0.040 0.000 0.805 28 E CB -0.331 29.345 29.700 -0.040 0.000 0.744 28 E HN 0.589 nan 8.360 nan 0.000 0.451 29 S N 0.117 115.798 115.700 -0.032 0.000 2.383 29 S HA -0.126 4.344 4.470 -0.000 0.000 0.227 29 S C 1.902 176.491 174.600 -0.018 0.000 1.026 29 S CA 0.598 58.784 58.200 -0.023 0.000 0.981 29 S CB -0.048 63.137 63.200 -0.026 0.000 0.818 29 S HN 0.091 nan 8.310 nan 0.000 0.472 30 L N 1.471 122.681 121.223 -0.023 0.000 2.093 30 L HA 0.080 4.420 4.340 -0.000 0.000 0.208 30 L C 2.506 179.373 176.870 -0.004 0.000 1.085 30 L CA 1.247 56.078 54.840 -0.015 0.000 0.755 30 L CB -0.982 41.063 42.059 -0.024 0.000 0.904 30 L HN 0.203 nan 8.230 nan 0.000 0.435 31 V N -1.026 118.883 119.914 -0.008 0.000 2.261 31 V HA -0.297 3.823 4.120 -0.000 0.000 0.246 31 V C 2.476 178.573 176.094 0.004 0.000 1.047 31 V CA 1.893 64.194 62.300 0.002 0.000 1.015 31 V CB -0.711 31.111 31.823 -0.002 0.000 0.642 31 V HN 0.487 nan 8.190 nan 0.000 0.446 32 S N 0.234 115.933 115.700 -0.001 0.000 2.365 32 S HA -0.090 4.380 4.470 -0.000 0.000 0.225 32 S C 1.313 175.915 174.600 0.002 0.000 1.039 32 S CA 0.970 59.170 58.200 0.000 0.000 1.033 32 S CB -0.526 62.672 63.200 -0.003 0.000 0.887 32 S HN 0.676 nan 8.310 nan 0.000 0.447 36 N N 1.286 119.989 118.700 0.005 0.000 2.461 36 N HA 0.028 4.768 4.740 -0.000 0.000 0.188 36 N C 1.317 176.829 175.510 0.003 0.000 1.134 36 N CA 1.185 54.237 53.050 0.004 0.000 0.878 36 N CB 0.318 38.806 38.487 0.003 0.000 0.972 36 N HN 0.186 nan 8.380 nan 0.000 0.456 37 G N -0.754 108.048 108.800 0.004 0.000 2.176 37 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.252 37 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.252 37 G C 0.644 175.545 174.900 0.002 0.000 1.024 37 G CA 0.957 46.059 45.100 0.003 0.000 0.755 37 G HN 0.771 nan 8.290 nan 0.000 0.507 38 T N -2.632 111.924 114.554 0.003 0.000 2.975 38 T HA 0.486 4.836 4.350 -0.000 0.000 0.261 38 T C 1.035 175.737 174.700 0.003 0.000 0.984 38 T CA -0.046 62.056 62.100 0.003 0.000 0.911 38 T CB 0.237 69.106 68.868 0.002 0.000 1.127 38 T HN 0.410 nan 8.240 nan 0.000 0.514 39 L N 3.187 124.413 121.223 0.005 0.000 2.418 39 L HA 0.384 4.724 4.340 -0.000 0.000 0.274 39 L C -2.128 174.745 176.870 0.006 0.000 1.135 39 L CA -2.042 52.803 54.840 0.007 0.000 0.870 39 L CB 0.231 42.297 42.059 0.011 0.000 1.154 39 L HN 0.069 nan 8.230 nan 0.000 0.462 40 P HA -0.075 nan 4.420 nan 0.000 0.270 40 P C 0.685 177.987 177.300 0.004 0.000 1.227 40 P CA -0.463 62.638 63.100 0.003 0.000 0.788 40 P CB 0.578 32.280 31.700 0.003 0.000 0.926 41 L N 1.837 123.060 121.223 0.001 0.000 2.010 41 L HA -0.260 4.080 4.340 -0.000 0.000 0.219 41 L C 2.084 178.956 176.870 0.003 0.000 1.077 41 L CA 2.151 56.990 54.840 -0.002 0.000 0.773 41 L CB -1.219 40.837 42.059 -0.006 0.000 0.892 41 L HN 0.536 nan 8.230 nan 0.000 0.436 42 E N -1.450 118.753 120.200 0.005 0.000 2.072 42 E HA -0.278 4.072 4.350 -0.000 0.000 0.191 42 E C 2.110 178.720 176.600 0.017 0.000 0.985 42 E CA 1.206 57.611 56.400 0.010 0.000 0.801 42 E CB -0.045 29.660 29.700 0.007 0.000 0.750 42 E HN 0.599 nan 8.360 nan 0.000 0.452 43 Q N 0.184 119.993 119.800 0.015 0.000 2.167 43 Q HA -0.052 4.288 4.340 -0.000 0.000 0.202 43 Q C 2.195 178.212 176.000 0.029 0.000 0.970 43 Q CA 1.532 57.346 55.803 0.018 0.000 0.855 43 Q CB -0.115 28.630 28.738 0.013 0.000 0.911 43 Q HN 0.131 nan 8.270 nan 0.000 0.438 44 S N 0.241 115.957 115.700 0.027 0.000 2.368 44 S HA -0.080 4.390 4.470 -0.000 0.000 0.225 44 S C 1.791 176.433 174.600 0.070 0.000 1.030 44 S CA 0.907 59.131 58.200 0.039 0.000 0.999 44 S CB -0.242 62.971 63.200 0.021 0.000 0.844 44 S HN 0.298 nan 8.310 nan 0.000 0.459 45 L N 0.974 122.229 121.223 0.054 0.000 2.056 45 L HA -0.071 4.269 4.340 -0.000 0.000 0.207 45 L C 2.581 179.524 176.870 0.121 0.000 1.078 45 L CA 0.928 55.818 54.840 0.083 0.000 0.749 45 L CB -0.739 41.344 42.059 0.041 0.000 0.901 45 L HN 0.250 nan 8.230 nan 0.000 0.433 46 S N 0.153 115.895 115.700 0.071 0.000 2.370 46 S HA -0.186 4.284 4.470 -0.000 0.000 0.226 46 S C 2.202 176.832 174.600 0.051 0.000 1.033 46 S CA 1.330 59.562 58.200 0.053 0.000 1.011 46 S CB -0.285 62.932 63.200 0.029 0.000 0.852 46 S HN 0.501 nan 8.310 nan 0.000 0.457 47 A N 0.231 123.087 122.820 0.059 0.000 1.930 47 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 47 A C 1.931 179.546 177.584 0.051 0.000 1.175 47 A CA 1.482 53.544 52.037 0.043 0.000 0.627 47 A CB -0.826 18.199 19.000 0.042 0.000 0.815 47 A HN 0.608 nan 8.150 nan 0.000 0.443 48 Y N 0.318 120.614 120.300 -0.008 0.000 2.133 48 Y HA -0.171 4.379 4.550 0.000 0.000 0.287 48 Y C 2.522 178.418 175.900 -0.007 0.000 1.134 48 Y CA 2.001 60.097 58.100 -0.007 0.000 1.133 48 Y CB -0.382 38.075 38.460 -0.005 0.000 0.987 48 Y HN 0.204 nan 8.280 nan 0.000 0.502 49 R N -0.263 120.224 120.500 -0.021 0.000 2.096 49 R HA -0.254 4.086 4.340 -0.000 0.000 0.240 49 R C 2.400 178.618 176.300 -0.137 0.000 1.139 49 R CA 1.867 57.913 56.100 -0.091 0.000 0.952 49 R CB -0.380 29.937 30.300 0.028 0.000 0.854 49 R HN 0.201 nan 8.270 nan 0.000 0.436 50 R N 0.167 120.617 120.500 -0.083 0.000 2.083 50 R HA -0.096 4.244 4.340 -0.000 0.000 0.237 50 R C 2.135 178.367 176.300 -0.114 0.000 1.137 50 R CA 2.033 58.088 56.100 -0.076 0.000 0.951 50 R CB -1.064 29.210 30.300 -0.044 0.000 0.851 50 R HN 0.348 nan 8.270 nan 0.000 0.434 51 G N -0.923 107.789 108.800 -0.147 0.000 2.421 51 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.217 51 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.217 51 G C 1.413 176.193 174.900 -0.200 0.000 1.143 51 G CA 0.749 45.758 45.100 -0.153 0.000 0.784 51 G HN 0.242 nan 8.290 nan 0.000 0.541 52 V N 0.719 120.443 119.914 -0.317 0.000 2.343 52 V HA -0.131 3.989 4.120 -0.000 0.000 0.247 52 V C 2.804 178.805 176.094 -0.155 0.000 1.051 52 V CA 1.882 64.014 62.300 -0.280 0.000 1.036 52 V CB -0.224 31.359 31.823 -0.400 0.000 0.654 52 V HN 0.293 nan 8.190 nan 0.000 0.451 53 E N 0.068 120.189 120.200 -0.132 0.000 2.072 53 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 53 E C 2.228 178.785 176.600 -0.072 0.000 0.985 53 E CA 1.114 57.464 56.400 -0.083 0.000 0.801 53 E CB -0.307 29.353 29.700 -0.067 0.000 0.750 53 E HN 0.520 nan 8.360 nan 0.000 0.452 54 L N 0.480 121.652 121.223 -0.084 0.000 2.017 54 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 54 L C 2.572 179.393 176.870 -0.082 0.000 1.073 54 L CA 1.235 56.025 54.840 -0.084 0.000 0.745 54 L CB -0.567 41.436 42.059 -0.095 0.000 0.894 54 L HN 0.054 nan 8.230 nan 0.000 0.432 55 A N -0.025 122.746 122.820 -0.081 0.000 1.933 55 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 55 A C 2.425 179.993 177.584 -0.028 0.000 1.175 55 A CA 1.800 53.803 52.037 -0.057 0.000 0.628 55 A CB -0.584 18.381 19.000 -0.058 0.000 0.814 55 A HN 0.348 nan 8.150 nan 0.000 0.444 56 R N -0.466 120.013 120.500 -0.035 0.000 2.081 56 R HA -0.091 4.249 4.340 -0.000 0.000 0.235 56 R C 1.926 178.227 176.300 0.002 0.000 1.131 56 R CA 1.712 57.803 56.100 -0.016 0.000 0.960 56 R CB -0.404 29.880 30.300 -0.025 0.000 0.856 56 R HN 0.298 nan 8.270 nan 0.000 0.436 57 V N 0.146 120.055 119.914 -0.008 0.000 2.295 57 V HA -0.348 3.772 4.120 -0.000 0.000 0.246 57 V C 2.504 178.630 176.094 0.053 0.000 1.049 57 V CA 1.858 64.164 62.300 0.010 0.000 1.024 57 V CB -0.479 31.337 31.823 -0.013 0.000 0.648 57 V HN 0.556 nan 8.190 nan 0.000 0.447 58 C N -0.594 118.728 119.300 0.037 0.000 2.413 58 C HA -0.161 4.299 4.460 -0.000 0.000 0.276 58 C C 2.844 177.970 174.990 0.226 0.000 1.248 58 C CA 0.725 59.834 59.018 0.152 0.000 1.742 58 C CB -1.039 26.706 27.740 0.008 0.000 2.017 58 C HN 0.569 nan 8.230 nan 0.000 0.481 59 Q N 0.549 120.417 119.800 0.114 0.000 2.172 59 Q HA -0.105 4.235 4.340 -0.000 0.000 0.200 59 Q C 1.640 177.679 176.000 0.065 0.000 0.964 59 Q CA 1.335 57.189 55.803 0.086 0.000 0.855 59 Q CB -0.520 28.246 28.738 0.048 0.000 0.918 59 Q HN 0.652 nan 8.270 nan 0.000 0.444 60 D N 0.172 120.608 120.400 0.060 0.000 2.097 60 D HA -0.093 4.547 4.640 -0.000 0.000 0.197 60 D C 1.928 178.257 176.300 0.048 0.000 0.984 60 D CA 0.685 54.710 54.000 0.042 0.000 0.826 60 D CB 0.093 40.912 40.800 0.032 0.000 0.973 60 D HN 0.016 nan 8.370 nan 0.000 0.460 61 R N 0.420 120.971 120.500 0.086 0.000 2.096 61 R HA -0.016 4.324 4.340 -0.000 0.000 0.235 61 R C 2.523 178.830 176.300 0.012 0.000 1.127 61 R CA 0.384 56.531 56.100 0.079 0.000 0.968 61 R CB -1.037 29.370 30.300 0.177 0.000 0.861 61 R HN 0.313 nan 8.270 nan 0.000 0.440 62 L N 0.079 121.312 121.223 0.016 0.000 2.093 62 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 62 L C 2.570 179.417 176.870 -0.040 0.000 1.085 62 L CA 1.268 56.068 54.840 -0.067 0.000 0.755 62 L CB -0.631 41.401 42.059 -0.045 0.000 0.904 62 L HN 0.125 nan 8.230 nan 0.000 0.435 63 A N -0.317 122.498 122.820 -0.007 0.000 1.877 63 A HA -0.265 4.055 4.320 -0.000 0.000 0.216 63 A C 2.233 179.808 177.584 -0.014 0.000 1.186 63 A CA 1.631 53.664 52.037 -0.007 0.000 0.620 63 A CB -0.515 18.487 19.000 0.004 0.000 0.822 63 A HN 0.434 nan 8.150 nan 0.000 0.443 64 Q N -0.682 119.112 119.800 -0.010 0.000 2.077 64 Q HA -0.185 4.155 4.340 -0.000 0.000 0.206 64 Q C 2.394 178.379 176.000 -0.026 0.000 0.989 64 Q CA 1.816 57.611 55.803 -0.013 0.000 0.853 64 Q CB -0.418 28.316 28.738 -0.006 0.000 0.907 64 Q HN 0.700 nan 8.270 nan 0.000 0.418 65 A N 0.411 123.205 122.820 -0.044 0.000 1.969 65 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 65 A C 1.889 179.442 177.584 -0.052 0.000 1.169 65 A CA 1.617 53.617 52.037 -0.061 0.000 0.635 65 A CB -0.395 18.542 19.000 -0.104 0.000 0.810 65 A HN 0.323 nan 8.150 nan 0.000 0.445 66 E N -0.441 119.731 120.200 -0.046 0.000 2.047 66 E HA -0.232 4.118 4.350 -0.000 0.000 0.191 66 E C 2.173 178.757 176.600 -0.026 0.000 0.987 66 E CA 1.640 58.018 56.400 -0.037 0.000 0.799 66 E CB -0.254 29.428 29.700 -0.030 0.000 0.752 66 E HN 0.543 nan 8.360 nan 0.000 0.449 67 Q N 0.661 120.448 119.800 -0.022 0.000 2.096 67 Q HA -0.249 4.091 4.340 -0.000 0.000 0.204 67 Q C 2.092 178.083 176.000 -0.017 0.000 0.982 67 Q CA 2.349 58.143 55.803 -0.016 0.000 0.850 67 Q CB -0.354 28.377 28.738 -0.012 0.000 0.901 67 Q HN 0.487 nan 8.270 nan 0.000 0.422 68 Q N -0.976 118.812 119.800 -0.020 0.000 2.124 68 Q HA -0.120 4.220 4.340 -0.000 0.000 0.202 68 Q C 1.824 177.812 176.000 -0.020 0.000 0.977 68 Q CA 1.725 57.517 55.803 -0.019 0.000 0.850 68 Q CB 0.044 28.768 28.738 -0.022 0.000 0.901 68 Q HN 0.351 nan 8.270 nan 0.000 0.429 69 V N 0.806 120.706 119.914 -0.024 0.000 2.307 69 V HA -0.258 3.862 4.120 -0.000 0.000 0.245 69 V C 2.484 178.567 176.094 -0.018 0.000 1.045 69 V CA 1.982 64.268 62.300 -0.023 0.000 1.024 69 V CB -0.652 31.154 31.823 -0.028 0.000 0.651 69 V HN 0.215 nan 8.190 nan 0.000 0.449 70 K N -0.362 120.028 120.400 -0.017 0.000 2.020 70 K HA -0.195 4.125 4.320 -0.000 0.000 0.212 70 K C 2.131 178.725 176.600 -0.011 0.000 1.050 70 K CA 1.583 57.862 56.287 -0.013 0.000 0.929 70 K CB -1.009 31.484 32.500 -0.012 0.000 0.714 70 K HN 0.466 nan 8.250 nan 0.000 0.443 71 V N 1.133 121.041 119.914 -0.011 0.000 2.332 71 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 71 V C 2.281 178.370 176.094 -0.009 0.000 1.055 71 V CA 2.041 64.336 62.300 -0.009 0.000 1.038 71 V CB -0.593 31.225 31.823 -0.009 0.000 0.651 71 V HN 0.309 nan 8.190 nan 0.000 0.450 72 L N -0.527 120.689 121.223 -0.011 0.000 2.093 72 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 72 L C 2.568 179.432 176.870 -0.010 0.000 1.085 72 L CA 1.563 56.396 54.840 -0.010 0.000 0.755 72 L CB -0.608 41.444 42.059 -0.012 0.000 0.904 72 L HN 0.374 nan 8.230 nan 0.000 0.435 73 E N -0.011 120.182 120.200 -0.010 0.000 2.077 73 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 73 E C 2.243 178.839 176.600 -0.007 0.000 0.989 73 E CA 1.119 57.513 56.400 -0.009 0.000 0.800 73 E CB -0.357 29.338 29.700 -0.010 0.000 0.746 73 E HN 0.574 nan 8.360 nan 0.000 0.452 74 G N 1.548 110.343 108.800 -0.007 0.000 2.440 74 G HA2 -0.280 3.680 3.960 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