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_E DATA FIRST_RESID 13 DATA SEQUENCE ARPLPQDFET ALAELESLVS AXENGTLPLE QSLSAYRRGV ELARVCQDRL DATA SEQUENCE AQAEQQVKVL EGDLLRP 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 18.999 19.000 -0.001 0.000 0.831 14 R N 1.167 121.663 120.500 -0.007 0.000 2.643 14 R HA 0.405 4.745 4.340 0.000 0.000 0.270 14 R C -2.320 173.975 176.300 -0.009 0.000 1.061 14 R CA -1.102 54.993 56.100 -0.008 0.000 1.107 14 R CB -0.149 30.145 30.300 -0.010 0.000 0.999 14 R HN 0.168 nan 8.270 nan 0.000 0.460 15 P HA -0.068 nan 4.420 nan 0.000 0.266 15 P C -0.996 176.296 177.300 -0.013 0.000 1.195 15 P CA -0.175 62.919 63.100 -0.009 0.000 0.768 15 P CB 0.414 32.110 31.700 -0.007 0.000 0.838 16 L N 5.992 127.207 121.223 -0.014 0.000 2.265 16 L HA 0.402 4.742 4.340 0.000 0.000 0.288 16 L C -2.111 174.748 176.870 -0.017 0.000 1.058 16 L CA -2.188 52.640 54.840 -0.019 0.000 0.809 16 L CB 0.175 42.223 42.059 -0.019 0.000 1.179 16 L HN 0.291 nan 8.230 nan 0.000 0.429 17 P HA 0.034 nan 4.420 nan 0.000 0.267 17 P C -0.693 176.600 177.300 -0.013 0.000 1.200 17 P CA -0.030 63.058 63.100 -0.019 0.000 0.772 17 P CB 0.644 32.325 31.700 -0.033 0.000 0.855 18 Q N 0.238 120.037 119.800 -0.000 0.000 2.280 18 Q HA 0.060 4.400 4.340 0.000 0.000 0.228 18 Q C 0.241 176.260 176.000 0.032 0.000 0.857 18 Q CA 0.378 56.188 55.803 0.012 0.000 0.939 18 Q CB 0.529 29.274 28.738 0.011 0.000 1.114 18 Q HN 0.657 nan 8.270 nan 0.000 0.514 19 D N -0.659 119.760 120.400 0.032 0.000 2.210 19 D HA 0.013 4.653 4.640 0.000 0.000 0.249 19 D C 0.644 176.996 176.300 0.086 0.000 1.062 19 D CA -0.619 53.421 54.000 0.067 0.000 0.891 19 D CB 1.273 42.105 40.800 0.053 0.000 1.186 19 D HN -0.166 nan 8.370 nan 0.000 0.432 20 F N 1.987 121.932 119.950 -0.008 0.000 2.091 20 F HA -0.292 4.235 4.527 -0.000 0.000 0.299 20 F C 2.312 178.108 175.800 -0.008 0.000 1.103 20 F CA 2.282 60.278 58.000 -0.008 0.000 1.228 20 F CB -0.073 38.923 39.000 -0.007 0.000 0.984 20 F HN 0.369 nan 8.300 nan 0.000 0.477 21 E N -0.743 119.508 120.200 0.084 0.000 2.058 21 E HA -0.207 4.143 4.350 0.000 0.000 0.194 21 E C 2.255 178.790 176.600 -0.108 0.000 0.997 21 E CA 1.772 58.164 56.400 -0.013 0.000 0.801 21 E CB -1.182 28.561 29.700 0.073 0.000 0.746 21 E HN 0.613 nan 8.360 nan 0.000 0.450 22 T N 0.426 114.939 114.554 -0.068 0.000 2.777 22 T HA -0.084 4.266 4.350 0.000 0.000 0.266 22 T C 2.133 176.763 174.700 -0.116 0.000 1.040 22 T CA 1.219 63.275 62.100 -0.072 0.000 1.141 22 T CB -0.461 68.384 68.868 -0.039 0.000 0.868 22 T HN 0.406 nan 8.240 nan 0.000 0.444 23 A N 1.322 124.052 122.820 -0.151 0.000 1.877 23 A HA -0.002 4.318 4.320 0.000 0.000 0.216 23 A C 2.274 179.716 177.584 -0.237 0.000 1.186 23 A CA 1.354 53.289 52.037 -0.170 0.000 0.620 23 A CB -0.886 18.021 19.000 -0.156 0.000 0.822 23 A HN 0.407 nan 8.150 nan 0.000 0.443 24 L N -0.287 120.695 121.223 -0.401 0.000 1.994 24 L HA -0.087 4.253 4.340 0.000 0.000 0.208 24 L C 2.746 179.489 176.870 -0.212 0.000 1.071 24 L CA 2.270 56.873 54.840 -0.395 0.000 0.745 24 L CB -0.615 41.056 42.059 -0.647 0.000 0.892 24 L HN 0.341 nan 8.230 nan 0.000 0.431 25 A N -0.975 121.741 122.820 -0.174 0.000 1.940 25 A HA -0.285 4.035 4.320 0.000 0.000 0.219 25 A C 2.324 179.858 177.584 -0.083 0.000 1.176 25 A CA 1.949 53.925 52.037 -0.102 0.000 0.631 25 A CB -0.746 18.209 19.000 -0.075 0.000 0.814 25 A HN 0.658 nan 8.150 nan 0.000 0.446 26 E N -0.640 119.506 120.200 -0.091 0.000 2.072 26 E HA -0.161 4.189 4.350 0.000 0.000 0.190 26 E C 1.906 178.465 176.600 -0.068 0.000 0.982 26 E CA 1.088 57.447 56.400 -0.068 0.000 0.803 26 E CB -0.200 29.462 29.700 -0.063 0.000 0.755 26 E HN 0.417 nan 8.360 nan 0.000 0.453 27 L N 1.699 122.868 121.223 -0.089 0.000 2.043 27 L HA -0.209 4.131 4.340 0.000 0.000 0.212 27 L C 1.833 178.667 176.870 -0.061 0.000 1.075 27 L CA 1.949 56.740 54.840 -0.080 0.000 0.752 27 L CB -0.331 41.666 42.059 -0.102 0.000 0.891 27 L HN 0.156 nan 8.230 nan 0.000 0.432 28 E N -1.286 118.876 120.200 -0.064 0.000 2.028 28 E HA -0.208 4.142 4.350 0.000 0.000 0.191 28 E C 2.255 178.837 176.600 -0.031 0.000 0.988 28 E CA 1.261 57.635 56.400 -0.044 0.000 0.799 28 E CB -0.309 29.365 29.700 -0.045 0.000 0.755 28 E HN 0.519 nan 8.360 nan 0.000 0.447 29 S N 0.660 116.340 115.700 -0.034 0.000 2.387 29 S HA -0.171 4.299 4.470 0.000 0.000 0.230 29 S C 1.920 176.509 174.600 -0.018 0.000 1.035 29 S CA 1.047 59.232 58.200 -0.024 0.000 1.014 29 S CB -0.109 63.075 63.200 -0.027 0.000 0.836 29 S HN 0.281 nan 8.310 nan 0.000 0.466 30 L N 0.387 121.596 121.223 -0.022 0.000 2.202 30 L HA 0.133 4.473 4.340 0.000 0.000 0.205 30 L C 2.188 179.055 176.870 -0.005 0.000 1.083 30 L CA 0.743 55.574 54.840 -0.014 0.000 0.790 30 L CB -0.217 41.828 42.059 -0.023 0.000 0.942 30 L HN 0.167 nan 8.230 nan 0.000 0.452 31 V N -0.457 119.452 119.914 -0.008 0.000 2.343 31 V HA -0.274 3.846 4.120 0.000 0.000 0.247 31 V C 2.814 178.911 176.094 0.005 0.000 1.051 31 V CA 1.941 64.243 62.300 0.003 0.000 1.036 31 V CB -0.266 31.556 31.823 -0.001 0.000 0.654 31 V HN 0.676 nan 8.190 nan 0.000 0.451 32 S N -0.092 115.606 115.700 -0.002 0.000 2.382 32 S HA -0.034 4.436 4.470 0.000 0.000 0.228 32 S C 1.276 175.877 174.600 0.002 0.000 1.027 32 S CA 0.950 59.149 58.200 -0.001 0.000 0.991 32 S CB -0.331 62.866 63.200 -0.005 0.000 0.823 32 S HN 0.635 nan 8.310 nan 0.000 0.469 36 N N 2.127 120.831 118.700 0.007 0.000 2.289 36 N HA -0.095 4.645 4.740 0.000 0.000 0.184 36 N C 1.709 177.221 175.510 0.004 0.000 1.016 36 N CA 3.165 56.218 53.050 0.005 0.000 0.872 36 N CB -0.063 38.426 38.487 0.004 0.000 0.973 36 N HN 0.456 nan 8.380 nan 0.000 0.433 37 G N -1.443 107.360 108.800 0.005 0.000 2.212 37 G HA2 -0.375 3.585 3.960 0.000 0.000 0.266 37 G HA3 -0.375 3.585 3.960 0.000 0.000 0.266 37 G C 1.079 175.980 174.900 0.003 0.000 0.978 37 G CA 1.234 46.337 45.100 0.004 0.000 0.632 37 G HN 0.646 nan 8.290 nan 0.000 0.537 38 T N -0.817 113.738 114.554 0.003 0.000 3.025 38 T HA 0.262 4.612 4.350 0.000 0.000 0.270 38 T C 1.303 176.004 174.700 0.003 0.000 1.126 38 T CA 0.881 62.982 62.100 0.002 0.000 1.105 38 T CB 0.026 68.895 68.868 0.002 0.000 0.884 38 T HN 0.495 nan 8.240 nan 0.000 0.522 39 L N 2.376 123.602 121.223 0.004 0.000 2.367 39 L HA 0.333 4.673 4.340 0.000 0.000 0.275 39 L C -1.937 174.935 176.870 0.004 0.000 1.129 39 L CA -2.234 52.609 54.840 0.005 0.000 0.839 39 L CB 0.216 42.281 42.059 0.009 0.000 1.133 39 L HN 0.021 nan 8.230 nan 0.000 0.453 40 P HA -0.056 nan 4.420 nan 0.000 0.269 40 P C 0.526 177.827 177.300 0.003 0.000 1.217 40 P CA -0.485 62.617 63.100 0.002 0.000 0.783 40 P CB 0.613 32.314 31.700 0.002 0.000 0.898 41 L N 2.269 123.492 121.223 -0.000 0.000 1.989 41 L HA -0.206 4.134 4.340 0.000 0.000 0.211 41 L C 2.363 179.235 176.870 0.003 0.000 1.071 41 L CA 2.219 57.058 54.840 -0.003 0.000 0.749 41 L CB -1.362 40.692 42.059 -0.008 0.000 0.890 41 L HN 0.344 nan 8.230 nan 0.000 0.431 42 E N -0.877 119.326 120.200 0.005 0.000 2.077 42 E HA -0.287 4.064 4.350 0.000 0.000 0.193 42 E C 2.205 178.815 176.600 0.017 0.000 0.989 42 E CA 1.640 58.046 56.400 0.010 0.000 0.800 42 E CB -0.294 29.410 29.700 0.008 0.000 0.746 42 E HN 0.781 nan 8.360 nan 0.000 0.452 43 Q N -0.214 119.594 119.800 0.014 0.000 2.084 43 Q HA -0.080 4.260 4.340 0.000 0.000 0.202 43 Q C 2.623 178.640 176.000 0.028 0.000 0.978 43 Q CA 1.913 57.727 55.803 0.018 0.000 0.844 43 Q CB -0.263 28.482 28.738 0.012 0.000 0.898 43 Q HN 0.297 nan 8.270 nan 0.000 0.426 44 S N 0.595 116.311 115.700 0.026 0.000 2.370 44 S HA -0.144 4.326 4.470 0.000 0.000 0.226 44 S C 1.848 176.489 174.600 0.070 0.000 1.033 44 S CA 1.049 59.273 58.200 0.039 0.000 1.011 44 S CB -0.252 62.961 63.200 0.021 0.000 0.852 44 S HN 0.275 nan 8.310 nan 0.000 0.457 45 L N 0.654 121.911 121.223 0.056 0.000 2.027 45 L HA -0.077 4.263 4.340 0.000 0.000 0.206 45 L C 2.754 179.700 176.870 0.126 0.000 1.074 45 L CA 1.271 56.163 54.840 0.086 0.000 0.745 45 L CB -0.753 41.331 42.059 0.042 0.000 0.898 45 L HN 0.350 nan 8.230 nan 0.000 0.433 46 S N 0.076 115.820 115.700 0.074 0.000 2.365 46 S HA -0.261 4.209 4.470 0.000 0.000 0.225 46 S C 2.150 176.780 174.600 0.051 0.000 1.039 46 S CA 1.505 59.738 58.200 0.055 0.000 1.033 46 S CB -0.167 63.052 63.200 0.032 0.000 0.887 46 S HN 0.434 nan 8.310 nan 0.000 0.447 47 A N 0.080 122.932 122.820 0.054 0.000 1.940 47 A HA -0.106 4.214 4.320 0.000 0.000 0.219 47 A C 2.053 179.670 177.584 0.055 0.000 1.176 47 A CA 1.866 53.928 52.037 0.042 0.000 0.631 47 A CB -1.272 17.754 19.000 0.043 0.000 0.814 47 A HN 0.829 nan 8.150 nan 0.000 0.446 48 Y N 0.384 120.680 120.300 -0.007 0.000 2.145 48 Y HA -0.197 4.353 4.550 0.000 0.000 0.286 48 Y C 2.499 178.396 175.900 -0.006 0.000 1.145 48 Y CA 2.074 60.170 58.100 -0.006 0.000 1.148 48 Y CB -0.269 38.189 38.460 -0.005 0.000 0.981 48 Y HN 0.233 nan 8.280 nan 0.000 0.507 49 R N -0.349 120.139 120.500 -0.020 0.000 2.096 49 R HA -0.182 4.158 4.340 0.000 0.000 0.235 49 R C 2.363 178.585 176.300 -0.130 0.000 1.127 49 R CA 1.520 57.565 56.100 -0.091 0.000 0.968 49 R CB -0.311 30.009 30.300 0.033 0.000 0.861 49 R HN 0.209 nan 8.270 nan 0.000 0.440 50 R N 0.519 120.970 120.500 -0.082 0.000 2.075 50 R HA -0.054 4.286 4.340 0.000 0.000 0.232 50 R C 2.131 178.365 176.300 -0.109 0.000 1.126 50 R CA 1.878 57.934 56.100 -0.072 0.000 0.963 50 R CB -0.976 29.300 30.300 -0.040 0.000 0.858 50 R HN 0.268 nan 8.270 nan 0.000 0.435 51 G N -0.462 108.253 108.800 -0.143 0.000 2.408 51 G HA2 -0.172 3.788 3.960 0.000 0.000 0.217 51 G HA3 -0.172 3.788 3.960 0.000 0.000 0.217 51 G C 1.414 176.193 174.900 -0.201 0.000 1.150 51 G CA 0.866 45.873 45.100 -0.155 0.000 0.776 51 G HN 0.235 nan 8.290 nan 0.000 0.542 52 V N 0.645 120.368 119.914 -0.317 0.000 2.407 52 V HA -0.128 3.992 4.120 0.000 0.000 0.248 52 V C 2.805 178.809 176.094 -0.150 0.000 1.055 52 V CA 1.927 64.059 62.300 -0.280 0.000 1.049 52 V CB -0.210 31.379 31.823 -0.390 0.000 0.662 52 V HN 0.283 nan 8.190 nan 0.000 0.455 53 E N -0.064 120.060 120.200 -0.126 0.000 2.107 53 E HA -0.066 4.285 4.350 0.000 0.000 0.191 53 E C 2.201 178.761 176.600 -0.066 0.000 0.982 53 E CA 0.887 57.240 56.400 -0.078 0.000 0.809 53 E CB -0.224 29.439 29.700 -0.062 0.000 0.756 53 E HN 0.525 nan 8.360 nan 0.000 0.459 54 L N 0.374 121.550 121.223 -0.079 0.000 2.093 54 L HA -0.121 4.219 4.340 0.000 0.000 0.208 54 L C 2.484 179.311 176.870 -0.072 0.000 1.085 54 L CA 1.173 55.967 54.840 -0.076 0.000 0.755 54 L CB -0.491 41.515 42.059 -0.088 0.000 0.904 54 L HN 0.039 nan 8.230 nan 0.000 0.435 55 A N -0.073 122.702 122.820 -0.073 0.000 1.930 55 A HA -0.207 4.113 4.320 0.000 0.000 0.217 55 A C 2.446 180.018 177.584 -0.019 0.000 1.175 55 A CA 1.414 53.422 52.037 -0.049 0.000 0.627 55 A CB -0.513 18.453 19.000 -0.056 0.000 0.815 55 A HN 0.319 nan 8.150 nan 0.000 0.443 56 R N -0.292 120.191 120.500 -0.029 0.000 2.081 56 R HA -0.099 4.241 4.340 0.000 0.000 0.235 56 R C 1.897 178.203 176.300 0.011 0.000 1.131 56 R CA 1.718 57.813 56.100 -0.009 0.000 0.960 56 R CB -0.369 29.919 30.300 -0.020 0.000 0.856 56 R HN 0.316 nan 8.270 nan 0.000 0.436 57 V N 0.199 120.116 119.914 0.005 0.000 2.295 57 V HA -0.346 3.774 4.120 0.000 0.000 0.246 57 V C 2.557 178.700 176.094 0.082 0.000 1.049 57 V CA 1.830 64.147 62.300 0.027 0.000 1.024 57 V CB -0.521 31.305 31.823 0.005 0.000 0.648 57 V HN 0.530 nan 8.190 nan 0.000 0.447 58 C N -0.645 118.700 119.300 0.075 0.000 2.413 58 C HA -0.186 4.274 4.460 0.000 0.000 0.277 58 C C 2.905 178.046 174.990 0.252 0.000 1.228 58 C CA 0.815 59.964 59.018 0.219 0.000 1.731 58 C CB -1.105 26.677 27.740 0.070 0.000 2.042 58 C HN 0.552 nan 8.230 nan 0.000 0.468 59 Q N 0.871 120.748 119.800 0.129 0.000 2.112 59 Q HA -0.180 4.160 4.340 0.000 0.000 0.206 59 Q C 1.659 177.694 176.000 0.059 0.000 0.987 59 Q CA 1.824 57.676 55.803 0.082 0.000 0.858 59 Q CB -0.722 28.044 28.738 0.046 0.000 0.905 59 Q HN 0.667 nan 8.270 nan 0.000 0.420 60 D N -0.338 120.096 120.400 0.057 0.000 2.123 60 D HA -0.089 4.551 4.640 0.000 0.000 0.200 60 D C 1.961 178.283 176.300 0.037 0.000 0.976 60 D CA 0.661 54.683 54.000 0.038 0.000 0.831 60 D CB -0.052 40.766 40.800 0.031 0.000 0.974 60 D HN 0.079 nan 8.370 nan 0.000 0.469 61 R N 0.352 120.894 120.500 0.070 0.000 2.096 61 R HA -0.010 4.330 4.340 0.000 0.000 0.235 61 R C 2.476 178.753 176.300 -0.038 0.000 1.127 61 R CA 0.393 56.521 56.100 0.046 0.000 0.968 61 R CB -0.872 29.506 30.300 0.129 0.000 0.861 61 R HN 0.315 nan 8.270 nan 0.000 0.440 62 L N 0.167 121.363 121.223 -0.046 0.000 2.141 62 L HA -0.073 4.267 4.340 0.000 0.000 0.209 62 L C 2.581 179.411 176.870 -0.066 0.000 1.094 62 L CA 1.098 55.867 54.840 -0.119 0.000 0.763 62 L CB -0.536 41.462 42.059 -0.103 0.000 0.908 62 L HN 0.135 nan 8.230 nan 0.000 0.437 63 A N -0.425 122.379 122.820 -0.027 0.000 1.897 63 A HA -0.217 4.103 4.320 0.000 0.000 0.215 63 A C 2.207 179.777 177.584 -0.024 0.000 1.181 63 A CA 1.242 53.267 52.037 -0.020 0.000 0.620 63 A CB -0.390 18.606 19.000 -0.006 0.000 0.821 63 A HN 0.381 nan 8.150 nan 0.000 0.443 64 Q N -0.431 119.356 119.800 -0.022 0.000 2.061 64 Q HA -0.162 4.178 4.340 0.000 0.000 0.204 64 Q C 2.401 178.381 176.000 -0.033 0.000 0.984 64 Q CA 1.865 57.655 55.803 -0.021 0.000 0.846 64 Q CB -0.441 28.288 28.738 -0.015 0.000 0.902 64 Q HN 0.681 nan 8.270 nan 0.000 0.421 65 A N 0.521 123.310 122.820 -0.053 0.000 1.902 65 A HA -0.245 4.075 4.320 0.000 0.000 0.217 65 A C 1.961 179.510 177.584 -0.058 0.000 1.181 65 A CA 1.795 53.792 52.037 -0.068 0.000 0.623 65 A CB -0.783 18.148 19.000 -0.113 0.000 0.818 65 A HN 0.332 nan 8.150 nan 0.000 0.443 66 E N -0.564 119.603 120.200 -0.056 0.000 2.051 66 E HA -0.264 4.086 4.350 0.000 0.000 0.192 66 E C 2.307 178.889 176.600 -0.031 0.000 0.991 66 E CA 1.836 58.211 56.400 -0.043 0.000 0.799 66 E CB -0.523 29.154 29.700 -0.038 0.000 0.748 66 E HN 0.820 nan 8.360 nan 0.000 0.449 67 Q N 0.445 120.230 119.800 -0.026 0.000 2.061 67 Q HA -0.213 4.127 4.340 0.000 0.000 0.204 67 Q C 2.292 178.280 176.000 -0.019 0.000 0.984 67 Q CA 2.620 58.412 55.803 -0.019 0.000 0.846 67 Q CB -0.504 28.225 28.738 -0.016 0.000 0.902 67 Q HN 0.593 nan 8.270 nan 0.000 0.421 68 Q N -0.697 119.090 119.800 -0.022 0.000 2.096 68 Q HA -0.129 4.211 4.340 0.000 0.000 0.204 68 Q C 2.190 178.178 176.000 -0.021 0.000 0.982 68 Q CA 1.825 57.616 55.803 -0.020 0.000 0.850 68 Q CB -0.123 28.601 28.738 -0.023 0.000 0.901 68 Q HN 0.297 nan 8.270 nan 0.000 0.422 69 V N 1.197 121.096 119.914 -0.026 0.000 2.343 69 V HA -0.274 3.846 4.120 0.000 0.000 0.247 69 V C 2.030 178.112 176.094 -0.019 0.000 1.051 69 V CA 1.814 64.100 62.300 -0.024 0.000 1.036 69 V CB -0.413 31.392 31.823 -0.030 0.000 0.654 69 V HN 0.296 nan 8.190 nan 0.000 0.451 70 K N -0.432 119.957 120.400 -0.018 0.000 2.097 70 K HA -0.115 4.206 4.320 0.000 0.000 0.206 70 K C 2.056 178.649 176.600 -0.012 0.000 1.049 70 K CA 1.249 57.527 56.287 -0.014 0.000 0.933 70 K CB -0.294 32.197 32.500 -0.013 0.000 0.717 70 K HN 0.334 nan 8.250 nan 0.000 0.442 71 V N 1.764 121.671 119.914 -0.012 0.000 2.270 71 V HA -0.236 3.884 4.120 0.000 0.000 0.245 71 V C 2.195 178.283 176.094 -0.010 0.000 1.043 71 V CA 1.587 63.881 62.300 -0.010 0.000 1.014 71 V CB -0.384 31.433 31.823 -0.010 0.000 0.645 71 V HN 0.269 nan 8.190 nan 0.000 0.447 72 L N -0.420 120.796 121.223 -0.011 0.000 2.079 72 L HA -0.221 4.119 4.340 0.000 0.000 0.210 72 L C 2.538 179.402 176.870 -0.010 0.000 1.081 72 L CA 1.646 56.479 54.840 -0.011 0.000 0.752 72 L CB -0.535 41.516 42.059 -0.012 0.000 0.896 72 L HN 0.393 nan 8.230 nan 0.000 0.433 73 E N -0.135 120.058 120.200 -0.011 0.000 2.051 73 E HA -0.172 4.178 4.350 0.000 0.000 0.192 73 E C 2.212 178.807 176.600 -0.008 0.000 0.991 73 E CA 1.074 57.468 56.400 -0.010 0.000 0.799 73 E CB -0.294 29.399 29.700 -0.011 0.000 0.748 73 E HN 0.512 nan 8.360 nan 0.000 0.449 74 G N 0.577 109.373 108.800 -0.008 0.000 2.491 74 G HA2 -0.413 3.547 3.960 0.000 0.000 0.218 74 G HA3 -0.413 3.547 3.960 0.000 0.000 0.218 74 G C 1.453 176.349 174.900 -0.006 0.000 1.180 74 G CA 1.620 46.716 45.100 -0.007 0.000 0.774 74 G HN 0.477 nan 8.290 nan 0.000 0.562 75 D N 0.376 120.772 120.400 -0.006 0.000 2.178 75 D HA 0.095 4.735 4.640 0.000 0.000 0.202 75 D C 2.363 178.660 176.300 -0.005 0.000 0.974 75 D CA 1.260 55.257 54.000 -0.006 0.000 0.841 75 D CB -0.178 40.619 40.800 -0.006 0.000 0.953 75 D HN 0.280 nan 8.370 nan 0.000 0.478 76 L N -0.378 120.842 121.223 -0.006 0.000 1.988 76 L HA 0.012 4.352 4.340 0.000 0.000 0.207 76 L C 2.269 179.136 176.870 -0.005 0.000 1.071 76 L CA 1.233 56.069 54.840 -0.006 0.000 0.744 76 L CB -0.426 41.630 42.059 -0.006 0.000 0.893 76 L HN 0.224 nan 8.230 nan 0.000 0.433 77 L N -0.115 121.105 121.223 -0.005 0.000 2.261 77 L HA -0.107 4.233 4.340 0.000 0.000 0.216 77 L C 0.903 177.771 176.870 -0.004 0.000 1.114 77 L CA 1.295 56.132 54.840 -0.005 0.000 0.777 77 L CB -0.920 41.136 42.059 -0.005 0.000 0.910 77 L HN 0.340 nan 8.230 nan 0.000 0.440 78 R N -1.089 119.409 120.500 -0.004 0.000 2.534 78 R HA 0.477 4.818 4.340 0.000 0.000 0.301 78 R C -2.119 174.179 176.300 -0.003 0.000 0.961 78 R CA -2.055 54.043 56.100 -0.003 0.000 0.871 78 R CB 0.077 30.375 30.300 -0.003 0.000 1.170 78 R HN -0.186 nan 8.270 nan 0.000 0.446 79 P HA 0.000 nan 4.420 nan 0.000 0.216 79 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 79 P CB 0.000 31.698 31.700 -0.003 0.000 0.726