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_D DATA FIRST_RESID 13 DATA SEQUENCE ARPLPQDFET ALAELESLVS AXEXXXLPLE QSLSAYRRGV ELARVCQDRL DATA SEQUENCE AQAEQQVKVL EGDLLRPLDP AA 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 0.000 13 A C 0.000 177.580 177.584 -0.007 0.000 0.000 13 A CA 0.000 52.034 52.037 -0.005 0.000 0.000 13 A CB 0.000 18.998 19.000 -0.003 0.000 0.000 14 R N 1.412 121.906 120.500 -0.008 0.000 2.442 14 R HA 0.504 4.844 4.340 -0.000 0.000 0.291 14 R C -2.623 173.670 176.300 -0.012 0.000 1.069 14 R CA -0.797 55.297 56.100 -0.010 0.000 1.022 14 R CB -0.653 29.640 30.300 -0.012 0.000 0.976 14 R HN 0.485 nan 8.270 nan 0.000 0.443 15 P HA 0.063 nan 4.420 nan 0.000 0.267 15 P C -0.638 176.652 177.300 -0.017 0.000 1.200 15 P CA -0.498 62.595 63.100 -0.012 0.000 0.772 15 P CB 0.355 32.049 31.700 -0.010 0.000 0.855 16 L N 5.643 126.855 121.223 -0.018 0.000 2.276 16 L HA 0.426 4.766 4.340 -0.000 0.000 0.286 16 L C -2.212 174.644 176.870 -0.023 0.000 1.061 16 L CA -2.177 52.649 54.840 -0.024 0.000 0.807 16 L CB 0.232 42.275 42.059 -0.026 0.000 1.177 16 L HN 0.284 nan 8.230 nan 0.000 0.429 17 P HA 0.031 nan 4.420 nan 0.000 0.264 17 P C -0.535 176.752 177.300 -0.022 0.000 1.179 17 P CA 0.127 63.211 63.100 -0.027 0.000 0.763 17 P CB 0.429 32.103 31.700 -0.043 0.000 0.806 18 Q N 0.859 120.654 119.800 -0.009 0.000 2.189 18 Q HA 0.084 4.424 4.340 -0.000 0.000 0.223 18 Q C -0.080 175.932 176.000 0.021 0.000 0.828 18 Q CA 0.314 56.119 55.803 0.003 0.000 0.967 18 Q CB 0.576 29.317 28.738 0.005 0.000 1.139 18 Q HN 0.639 nan 8.270 nan 0.000 0.497 19 D N -1.340 119.074 120.400 0.022 0.000 2.269 19 D HA 0.065 4.705 4.640 -0.000 0.000 0.244 19 D C 0.560 176.906 176.300 0.076 0.000 0.992 19 D CA -0.749 53.288 54.000 0.060 0.000 0.894 19 D CB 1.224 42.056 40.800 0.055 0.000 1.248 19 D HN -0.155 nan 8.370 nan 0.000 0.468 20 F N 1.406 121.351 119.950 -0.007 0.000 2.065 20 F HA -0.247 4.280 4.527 -0.000 0.000 0.298 20 F C 2.052 177.848 175.800 -0.007 0.000 1.112 20 F CA 1.773 59.768 58.000 -0.008 0.000 1.212 20 F CB 0.116 39.112 39.000 -0.007 0.000 0.975 20 F HN 0.288 nan 8.300 nan 0.000 0.476 21 E N -0.177 120.105 120.200 0.137 0.000 2.051 21 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 21 E C 2.216 178.763 176.600 -0.089 0.000 0.991 21 E CA 1.981 58.399 56.400 0.030 0.000 0.799 21 E CB -1.016 28.752 29.700 0.114 0.000 0.748 21 E HN 0.449 nan 8.360 nan 0.000 0.449 22 T N 1.390 115.910 114.554 -0.057 0.000 2.821 22 T HA -0.051 4.299 4.350 -0.000 0.000 0.267 22 T C 2.018 176.650 174.700 -0.113 0.000 1.046 22 T CA 1.288 63.349 62.100 -0.065 0.000 1.139 22 T CB -0.156 68.691 68.868 -0.035 0.000 0.871 22 T HN 0.253 nan 8.240 nan 0.000 0.454 23 A N 1.329 124.053 122.820 -0.161 0.000 1.898 23 A HA 0.075 4.395 4.320 -0.000 0.000 0.216 23 A C 2.239 179.674 177.584 -0.249 0.000 1.181 23 A CA 1.077 53.003 52.037 -0.185 0.000 0.620 23 A CB -0.753 18.137 19.000 -0.183 0.000 0.819 23 A HN 0.397 nan 8.150 nan 0.000 0.442 24 L N -0.151 120.830 121.223 -0.404 0.000 2.017 24 L HA -0.040 4.300 4.340 -0.000 0.000 0.208 24 L C 2.668 179.416 176.870 -0.203 0.000 1.073 24 L CA 2.238 56.841 54.840 -0.395 0.000 0.745 24 L CB -0.755 40.932 42.059 -0.620 0.000 0.894 24 L HN 0.328 nan 8.230 nan 0.000 0.432 25 A N -0.997 121.730 122.820 -0.155 0.000 1.908 25 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 25 A C 2.346 179.884 177.584 -0.075 0.000 1.181 25 A CA 1.978 53.963 52.037 -0.086 0.000 0.627 25 A CB -0.742 18.223 19.000 -0.059 0.000 0.818 25 A HN 0.620 nan 8.150 nan 0.000 0.445 26 E N -0.856 119.293 120.200 -0.086 0.000 2.107 26 E HA -0.151 4.199 4.350 -0.000 0.000 0.191 26 E C 1.912 178.472 176.600 -0.067 0.000 0.982 26 E CA 1.046 57.406 56.400 -0.067 0.000 0.809 26 E CB -0.132 29.530 29.700 -0.064 0.000 0.756 26 E HN 0.470 nan 8.360 nan 0.000 0.459 27 L N 1.653 122.822 121.223 -0.089 0.000 2.083 27 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 27 L C 1.772 178.607 176.870 -0.058 0.000 1.083 27 L CA 1.823 56.615 54.840 -0.081 0.000 0.752 27 L CB -0.285 41.710 42.059 -0.107 0.000 0.899 27 L HN 0.082 nan 8.230 nan 0.000 0.433 28 E N -0.928 119.236 120.200 -0.061 0.000 2.051 28 E HA -0.191 4.159 4.350 -0.000 0.000 0.192 28 E C 2.163 178.747 176.600 -0.027 0.000 0.991 28 E CA 1.505 57.882 56.400 -0.039 0.000 0.799 28 E CB -0.171 29.506 29.700 -0.038 0.000 0.748 28 E HN 0.486 nan 8.360 nan 0.000 0.449 29 S N 0.894 116.577 115.700 -0.029 0.000 2.382 29 S HA -0.136 4.334 4.470 -0.000 0.000 0.228 29 S C 1.950 176.540 174.600 -0.016 0.000 1.027 29 S CA 0.641 58.829 58.200 -0.020 0.000 0.991 29 S CB -0.167 63.021 63.200 -0.021 0.000 0.823 29 S HN 0.143 nan 8.310 nan 0.000 0.469 30 L N 1.293 122.504 121.223 -0.021 0.000 1.994 30 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 30 L C 2.233 179.102 176.870 -0.003 0.000 1.071 30 L CA 1.329 56.161 54.840 -0.014 0.000 0.745 30 L CB -0.441 41.604 42.059 -0.024 0.000 0.892 30 L HN 0.118 nan 8.230 nan 0.000 0.431 31 V N -1.193 118.718 119.914 -0.005 0.000 2.287 31 V HA -0.323 3.797 4.120 -0.000 0.000 0.248 31 V C 2.717 178.815 176.094 0.006 0.000 1.053 31 V CA 1.938 64.242 62.300 0.006 0.000 1.027 31 V CB -0.750 31.075 31.823 0.003 0.000 0.646 31 V HN 0.651 nan 8.190 nan 0.000 0.447 32 S N -0.155 115.545 115.700 -0.000 0.000 2.370 32 S HA -0.083 4.387 4.470 -0.000 0.000 0.226 32 S C 1.309 175.910 174.600 0.003 0.000 1.033 32 S CA 1.045 59.245 58.200 0.001 0.000 1.011 32 S CB -0.379 62.820 63.200 -0.003 0.000 0.852 32 S HN 0.677 nan 8.310 nan 0.000 0.457 40 P HA 0.133 nan 4.420 nan 0.000 0.271 40 P C 0.446 177.748 177.300 0.004 0.000 1.233 40 P CA -0.568 62.533 63.100 0.003 0.000 0.789 40 P CB 0.784 32.486 31.700 0.003 0.000 0.951 41 L N 1.616 122.840 121.223 0.001 0.000 2.027 41 L HA -0.148 4.192 4.340 -0.000 0.000 0.206 41 L C 2.285 179.159 176.870 0.006 0.000 1.074 41 L CA 2.096 56.936 54.840 -0.000 0.000 0.745 41 L CB -1.126 40.930 42.059 -0.005 0.000 0.898 41 L HN 0.383 nan 8.230 nan 0.000 0.433 42 E N -1.119 119.085 120.200 0.008 0.000 2.204 42 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 42 E C 2.164 178.775 176.600 0.018 0.000 0.989 42 E CA 1.294 57.701 56.400 0.013 0.000 0.824 42 E CB -0.145 29.561 29.700 0.009 0.000 0.756 42 E HN 0.735 nan 8.360 nan 0.000 0.477 43 Q N -0.603 119.207 119.800 0.016 0.000 2.083 43 Q HA -0.036 4.304 4.340 -0.000 0.000 0.198 43 Q C 2.595 178.612 176.000 0.028 0.000 0.969 43 Q CA 1.531 57.345 55.803 0.018 0.000 0.838 43 Q CB -0.119 28.627 28.738 0.013 0.000 0.900 43 Q HN 0.329 nan 8.270 nan 0.000 0.436 44 S N 0.818 116.535 115.700 0.028 0.000 2.356 44 S HA -0.090 4.380 4.470 -0.000 0.000 0.223 44 S C 1.932 176.575 174.600 0.071 0.000 1.032 44 S CA 0.896 59.120 58.200 0.039 0.000 1.005 44 S CB -0.180 63.032 63.200 0.019 0.000 0.867 44 S HN 0.277 nan 8.310 nan 0.000 0.449 45 L N 0.662 121.920 121.223 0.058 0.000 2.046 45 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 45 L C 2.614 179.554 176.870 0.117 0.000 1.077 45 L CA 0.918 55.815 54.840 0.094 0.000 0.747 45 L CB -0.682 41.408 42.059 0.052 0.000 0.896 45 L HN 0.264 nan 8.230 nan 0.000 0.432 46 S N -0.238 115.502 115.700 0.067 0.000 2.370 46 S HA -0.209 4.261 4.470 -0.000 0.000 0.226 46 S C 2.101 176.727 174.600 0.043 0.000 1.033 46 S CA 1.448 59.676 58.200 0.047 0.000 1.011 46 S CB -0.160 63.056 63.200 0.026 0.000 0.852 46 S HN 0.514 nan 8.310 nan 0.000 0.457 47 A N -0.231 122.621 122.820 0.055 0.000 1.929 47 A HA -0.020 4.300 4.320 -0.000 0.000 0.216 47 A C 1.901 179.518 177.584 0.056 0.000 1.176 47 A CA 1.281 53.343 52.037 0.041 0.000 0.628 47 A CB -0.859 18.166 19.000 0.041 0.000 0.816 47 A HN 0.626 nan 8.150 nan 0.000 0.444 48 Y N 0.862 121.157 120.300 -0.009 0.000 2.128 48 Y HA -0.241 4.309 4.550 -0.000 0.000 0.284 48 Y C 2.475 178.370 175.900 -0.009 0.000 1.154 48 Y CA 2.151 60.246 58.100 -0.008 0.000 1.149 48 Y CB -0.330 38.127 38.460 -0.006 0.000 0.976 48 Y HN 0.236 nan 8.280 nan 0.000 0.505 49 R N -0.299 120.161 120.500 -0.066 0.000 2.083 49 R HA -0.236 4.104 4.340 -0.000 0.000 0.237 49 R C 2.399 178.600 176.300 -0.164 0.000 1.137 49 R CA 1.829 57.844 56.100 -0.141 0.000 0.951 49 R CB -0.437 29.861 30.300 -0.003 0.000 0.851 49 R HN 0.236 nan 8.270 nan 0.000 0.434 50 R N 0.515 120.956 120.500 -0.098 0.000 2.081 50 R HA -0.085 4.255 4.340 -0.000 0.000 0.235 50 R C 2.220 178.449 176.300 -0.118 0.000 1.131 50 R CA 1.884 57.934 56.100 -0.083 0.000 0.960 50 R CB -0.939 29.332 30.300 -0.048 0.000 0.856 50 R HN 0.312 nan 8.270 nan 0.000 0.436 51 G N -0.354 108.358 108.800 -0.147 0.000 2.421 51 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.216 51 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.216 51 G C 1.465 176.239 174.900 -0.210 0.000 1.171 51 G CA 0.944 45.950 45.100 -0.156 0.000 0.775 51 G HN 0.235 nan 8.290 nan 0.000 0.543 52 V N 0.905 120.610 119.914 -0.349 0.000 2.282 52 V HA -0.190 3.930 4.120 -0.000 0.000 0.249 52 V C 2.886 178.880 176.094 -0.167 0.000 1.057 52 V CA 2.218 64.335 62.300 -0.304 0.000 1.032 52 V CB -0.352 31.215 31.823 -0.427 0.000 0.645 52 V HN 0.348 nan 8.190 nan 0.000 0.447 53 E N -0.121 119.993 120.200 -0.142 0.000 2.085 53 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 53 E C 2.199 178.751 176.600 -0.079 0.000 0.994 53 E CA 1.285 57.630 56.400 -0.090 0.000 0.801 53 E CB -0.361 29.295 29.700 -0.073 0.000 0.743 53 E HN 0.538 nan 8.360 nan 0.000 0.453 54 L N 0.407 121.574 121.223 -0.092 0.000 2.056 54 L HA -0.132 4.208 4.340 -0.000 0.000 0.207 54 L C 2.593 179.407 176.870 -0.094 0.000 1.078 54 L CA 1.094 55.878 54.840 -0.093 0.000 0.749 54 L CB -0.556 41.442 42.059 -0.102 0.000 0.901 54 L HN 0.057 nan 8.230 nan 0.000 0.433 55 A N 0.065 122.832 122.820 -0.089 0.000 1.940 55 A HA -0.265 4.055 4.320 -0.000 0.000 0.219 55 A C 2.423 179.986 177.584 -0.035 0.000 1.176 55 A CA 1.898 53.897 52.037 -0.064 0.000 0.631 55 A CB -0.600 18.363 19.000 -0.061 0.000 0.814 55 A HN 0.348 nan 8.150 nan 0.000 0.446 56 R N -0.502 119.973 120.500 -0.042 0.000 2.081 56 R HA -0.091 4.249 4.340 -0.000 0.000 0.235 56 R C 1.974 178.272 176.300 -0.003 0.000 1.131 56 R CA 1.708 57.795 56.100 -0.021 0.000 0.960 56 R CB -0.422 29.860 30.300 -0.031 0.000 0.856 56 R HN 0.311 nan 8.270 nan 0.000 0.436 57 V N 0.319 120.224 119.914 -0.015 0.000 2.233 57 V HA -0.380 3.740 4.120 -0.000 0.000 0.247 57 V C 2.573 178.695 176.094 0.047 0.000 1.050 57 V CA 2.013 64.315 62.300 0.003 0.000 1.010 57 V CB -0.571 31.240 31.823 -0.021 0.000 0.637 57 V HN 0.553 nan 8.190 nan 0.000 0.444 58 C N -0.484 118.824 119.300 0.013 0.000 2.393 58 C HA -0.216 4.244 4.460 -0.000 0.000 0.276 58 C C 2.891 178.026 174.990 0.242 0.000 1.215 58 C CA 0.969 60.059 59.018 0.121 0.000 1.743 58 C CB -1.247 26.443 27.740 -0.084 0.000 2.044 58 C HN 0.585 nan 8.230 nan 0.000 0.464 59 Q N 0.523 120.397 119.800 0.123 0.000 2.152 59 Q HA -0.149 4.191 4.340 -0.000 0.000 0.206 59 Q C 2.023 178.068 176.000 0.075 0.000 0.985 59 Q CA 2.519 58.379 55.803 0.095 0.000 0.863 59 Q CB -0.950 27.818 28.738 0.050 0.000 0.904 59 Q HN 0.912 nan 8.270 nan 0.000 0.422 60 D N 0.923 121.363 120.400 0.067 0.000 2.123 60 D HA -0.124 4.516 4.640 -0.000 0.000 0.200 60 D C 2.013 178.347 176.300 0.056 0.000 0.976 60 D CA 0.893 54.922 54.000 0.048 0.000 0.831 60 D CB -0.171 40.649 40.800 0.034 0.000 0.974 60 D HN 0.023 nan 8.370 nan 0.000 0.469 61 R N -0.019 120.540 120.500 0.098 0.000 2.083 61 R HA 0.014 4.354 4.340 -0.000 0.000 0.237 61 R C 2.605 178.920 176.300 0.024 0.000 1.137 61 R CA 0.607 56.763 56.100 0.093 0.000 0.951 61 R CB -1.111 29.310 30.300 0.202 0.000 0.851 61 R HN 0.481 nan 8.270 nan 0.000 0.434 62 L N 0.226 121.468 121.223 0.032 0.000 2.042 62 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 62 L C 2.629 179.480 176.870 -0.031 0.000 1.076 62 L CA 1.493 56.301 54.840 -0.053 0.000 0.749 62 L CB -0.679 41.371 42.059 -0.014 0.000 0.893 62 L HN 0.162 nan 8.230 nan 0.000 0.432 63 A N -0.505 122.316 122.820 0.002 0.000 1.902 63 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 63 A C 2.223 179.802 177.584 -0.010 0.000 1.181 63 A CA 1.597 53.633 52.037 -0.002 0.000 0.623 63 A CB -0.488 18.517 19.000 0.008 0.000 0.818 63 A HN 0.464 nan 8.150 nan 0.000 0.443 64 Q N -0.630 119.166 119.800 -0.006 0.000 2.061 64 Q HA -0.143 4.197 4.340 -0.000 0.000 0.204 64 Q C 2.450 178.436 176.000 -0.023 0.000 0.984 64 Q CA 1.573 57.370 55.803 -0.009 0.000 0.846 64 Q CB -0.419 28.318 28.738 -0.001 0.000 0.902 64 Q HN 0.691 nan 8.270 nan 0.000 0.421 65 A N 0.940 123.735 122.820 -0.041 0.000 1.877 65 A HA -0.258 4.062 4.320 -0.000 0.000 0.216 65 A C 1.966 179.519 177.584 -0.052 0.000 1.186 65 A CA 1.746 53.748 52.037 -0.059 0.000 0.620 65 A CB -0.554 18.381 19.000 -0.107 0.000 0.822 65 A HN 0.313 nan 8.150 nan 0.000 0.443 66 E N -0.405 119.766 120.200 -0.048 0.000 2.085 66 E HA -0.256 4.094 4.350 -0.000 0.000 0.194 66 E C 2.125 178.710 176.600 -0.026 0.000 0.994 66 E CA 1.890 58.268 56.400 -0.036 0.000 0.801 66 E CB -0.293 29.390 29.700 -0.029 0.000 0.743 66 E HN 0.529 nan 8.360 nan 0.000 0.453 67 Q N 0.469 120.257 119.800 -0.021 0.000 2.020 67 Q HA -0.155 4.185 4.340 -0.000 0.000 0.202 67 Q C 2.153 178.143 176.000 -0.016 0.000 0.982 67 Q CA 2.161 57.955 55.803 -0.015 0.000 0.838 67 Q CB -0.365 28.366 28.738 -0.011 0.000 0.899 67 Q HN 0.462 nan 8.270 nan 0.000 0.423 68 Q N -1.043 118.746 119.800 -0.019 0.000 2.135 68 Q HA -0.140 4.200 4.340 -0.000 0.000 0.204 68 Q C 2.057 178.045 176.000 -0.020 0.000 0.981 68 Q CA 1.737 57.529 55.803 -0.019 0.000 0.856 68 Q CB -0.058 28.667 28.738 -0.022 0.000 0.902 68 Q HN 0.250 nan 8.270 nan 0.000 0.425 69 V N 0.401 120.301 119.914 -0.024 0.000 2.307 69 V HA -0.269 3.851 4.120 -0.000 0.000 0.245 69 V C 2.261 178.344 176.094 -0.018 0.000 1.045 69 V CA 1.816 64.102 62.300 -0.023 0.000 1.024 69 V CB -0.499 31.306 31.823 -0.029 0.000 0.651 69 V HN 0.161 nan 8.190 nan 0.000 0.449 70 K N -0.449 119.941 120.400 -0.017 0.000 2.063 70 K HA -0.137 4.183 4.320 -0.000 0.000 0.208 70 K C 2.117 178.711 176.600 -0.011 0.000 1.048 70 K CA 1.397 57.676 56.287 -0.013 0.000 0.928 70 K CB -0.779 31.714 32.500 -0.012 0.000 0.713 70 K HN 0.481 nan 8.250 nan 0.000 0.442 71 V N 1.141 121.049 119.914 -0.011 0.000 2.295 71 V HA -0.211 3.909 4.120 -0.000 0.000 0.246 71 V C 2.257 178.346 176.094 -0.009 0.000 1.049 71 V CA 1.911 64.206 62.300 -0.009 0.000 1.024 71 V CB -0.552 31.266 31.823 -0.009 0.000 0.648 71 V HN 0.305 nan 8.190 nan 0.000 0.447 72 L N -0.424 120.792 121.223 -0.011 0.000 2.083 72 L HA -0.199 4.141 4.340 -0.000 0.000 0.209 72 L C 2.533 179.397 176.870 -0.010 0.000 1.083 72 L CA 1.684 56.517 54.840 -0.010 0.000 0.752 72 L CB -0.607 41.445 42.059 -0.012 0.000 0.899 72 L HN 0.358 nan 8.230 nan 0.000 0.433 73 E N -0.158 120.036 120.200 -0.010 0.000 2.110 73 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 73 E C 2.237 178.833 176.600 -0.008 0.000 0.988 73 E CA 0.992 57.387 56.400 -0.009 0.000 0.804 73 E CB -0.268 29.426 29.700 -0.010 0.000 0.745 73 E HN 0.559 nan 8.360 nan 0.000 0.458 74 G N 1.132 109.927 108.800 -0.007 0.000 2.402 74 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.216 74 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.216 74 G C 1.124 176.021 174.900 -0.006 0.000 1.162 74 G CA 0.814 45.910 45.100 -0.006 0.000 0.777 74 G HN 0.114 nan 8.290 nan 0.000 0.539 75 D N 0.052 120.448 120.400 -0.006 0.000 2.178 75 D HA -0.061 4.579 4.640 -0.000 0.000 0.202 75 D C 2.349 178.646 176.300 -0.005 0.000 0.974 75 D CA 0.283 54.280 54.000 -0.005 0.000 0.841 75 D CB -0.216 40.581 40.800 -0.006 0.000 0.953 75 D HN 0.232 nan 8.370 nan 0.000 0.478 76 L N 0.348 121.567 121.223 -0.006 0.000 2.127 76 L HA -0.096 4.244 4.340 -0.000 0.000 0.211 76 L C 1.912 178.779 176.870 -0.005 0.000 1.089 76 L CA 1.326 56.163 54.840 -0.006 0.000 0.757 76 L CB -0.229 41.826 42.059 -0.006 0.000 0.899 76 L HN 0.015 nan 8.230 nan 0.000 0.434 77 L N -1.606 119.614 121.223 -0.005 0.000 2.270 77 L HA -0.053 4.287 4.340 -0.000 0.000 0.210 77 L C 2.630 179.498 176.870 -0.004 0.000 1.104 77 L CA 0.422 55.260 54.840 -0.004 0.000 0.804 77 L CB -0.290 41.766 42.059 -0.004 0.000 0.937 77 L HN 0.160 nan 8.230 nan 0.000 0.450 78 R N 0.543 121.041 120.500 -0.004 0.000 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