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_F DATA FIRST_RESID 13 DATA SEQUENCE ARPLPQDFET ALAELESLVS AXENXXLPLE 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 0.000 177.580 177.584 -0.006 0.000 1.274 13 A CA 0.000 52.034 52.037 -0.004 0.000 0.836 13 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 14 R N 1.740 122.235 120.500 -0.008 0.000 2.298 14 R HA 0.480 4.820 4.340 0.000 0.000 0.310 14 R C -2.417 173.876 176.300 -0.012 0.000 1.068 14 R CA -1.400 54.694 56.100 -0.010 0.000 0.957 14 R CB 0.210 30.504 30.300 -0.011 0.000 1.003 14 R HN 0.126 nan 8.270 nan 0.000 0.454 15 P HA -0.162 nan 4.420 nan 0.000 0.265 15 P C -1.066 176.224 177.300 -0.015 0.000 1.167 15 P CA 0.159 63.252 63.100 -0.011 0.000 0.760 15 P CB 0.339 32.034 31.700 -0.009 0.000 0.783 16 L N 6.078 127.291 121.223 -0.017 0.000 2.282 16 L HA 0.484 4.824 4.340 0.000 0.000 0.288 16 L C -2.293 174.565 176.870 -0.021 0.000 1.033 16 L CA -2.106 52.720 54.840 -0.022 0.000 0.807 16 L CB 0.804 42.848 42.059 -0.025 0.000 1.209 16 L HN 0.254 nan 8.230 nan 0.000 0.423 17 P HA 0.152 nan 4.420 nan 0.000 0.268 17 P C -0.671 176.619 177.300 -0.017 0.000 1.204 17 P CA -0.150 62.937 63.100 -0.023 0.000 0.768 17 P CB 0.540 32.219 31.700 -0.034 0.000 0.842 18 Q N 0.916 120.713 119.800 -0.005 0.000 2.219 18 Q HA 0.082 4.423 4.340 0.000 0.000 0.209 18 Q C -0.083 175.932 176.000 0.025 0.000 0.854 18 Q CA 0.321 56.128 55.803 0.007 0.000 0.960 18 Q CB 0.487 29.230 28.738 0.008 0.000 1.116 18 Q HN 0.639 nan 8.270 nan 0.000 0.500 19 D N -1.254 119.162 120.400 0.026 0.000 2.248 19 D HA 0.051 4.691 4.640 0.000 0.000 0.246 19 D C 0.467 176.813 176.300 0.078 0.000 1.027 19 D CA -0.768 53.269 54.000 0.062 0.000 0.853 19 D CB 1.263 42.095 40.800 0.053 0.000 1.243 19 D HN -0.139 nan 8.370 nan 0.000 0.462 20 F N 1.936 121.881 119.950 -0.007 0.000 2.120 20 F HA -0.236 4.291 4.527 0.000 0.000 0.300 20 F C 2.480 178.276 175.800 -0.007 0.000 1.095 20 F CA 3.019 61.014 58.000 -0.007 0.000 1.249 20 F CB -0.251 38.745 39.000 -0.006 0.000 0.995 20 F HN 0.610 nan 8.300 nan 0.000 0.480 21 E N -0.233 120.023 120.200 0.093 0.000 2.015 21 E HA -0.180 4.170 4.350 0.000 0.000 0.191 21 E C 2.008 178.552 176.600 -0.093 0.000 0.991 21 E CA 2.028 58.432 56.400 0.007 0.000 0.802 21 E CB -1.674 28.081 29.700 0.091 0.000 0.759 21 E HN 0.483 nan 8.360 nan 0.000 0.447 22 T N 0.361 114.884 114.554 -0.052 0.000 2.788 22 T HA 0.077 4.427 4.350 0.000 0.000 0.268 22 T C 2.321 176.962 174.700 -0.099 0.000 1.044 22 T CA 1.596 63.661 62.100 -0.059 0.000 1.139 22 T CB -0.366 68.484 68.868 -0.030 0.000 0.867 22 T HN 0.580 nan 8.240 nan 0.000 0.454 23 A N 1.198 123.938 122.820 -0.134 0.000 1.873 23 A HA 0.061 4.381 4.320 0.000 0.000 0.215 23 A C 2.247 179.687 177.584 -0.241 0.000 1.186 23 A CA 1.127 53.065 52.037 -0.164 0.000 0.616 23 A CB -0.814 18.098 19.000 -0.147 0.000 0.823 23 A HN 0.403 nan 8.150 nan 0.000 0.442 24 L N -0.157 120.823 121.223 -0.404 0.000 2.012 24 L HA -0.109 4.231 4.340 0.000 0.000 0.210 24 L C 2.732 179.473 176.870 -0.216 0.000 1.073 24 L CA 2.256 56.844 54.840 -0.420 0.000 0.748 24 L CB -0.627 41.026 42.059 -0.677 0.000 0.891 24 L HN 0.350 nan 8.230 nan 0.000 0.431 25 A N -0.801 121.921 122.820 -0.164 0.000 1.883 25 A HA -0.300 4.020 4.320 0.000 0.000 0.217 25 A C 2.318 179.856 177.584 -0.077 0.000 1.186 25 A CA 1.944 53.926 52.037 -0.092 0.000 0.624 25 A CB -0.819 18.142 19.000 -0.063 0.000 0.822 25 A HN 0.640 nan 8.150 nan 0.000 0.444 26 E N -0.672 119.478 120.200 -0.082 0.000 2.106 26 E HA -0.187 4.163 4.350 0.000 0.000 0.192 26 E C 1.876 178.437 176.600 -0.065 0.000 0.984 26 E CA 1.241 57.603 56.400 -0.064 0.000 0.806 26 E CB -0.213 29.451 29.700 -0.060 0.000 0.750 26 E HN 0.436 nan 8.360 nan 0.000 0.458 27 L N 1.545 122.715 121.223 -0.087 0.000 2.017 27 L HA -0.159 4.181 4.340 0.000 0.000 0.208 27 L C 2.459 179.294 176.870 -0.058 0.000 1.073 27 L CA 2.887 57.680 54.840 -0.079 0.000 0.745 27 L CB -1.115 40.881 42.059 -0.105 0.000 0.894 27 L HN 0.301 nan 8.230 nan 0.000 0.432 28 E N -0.675 119.487 120.200 -0.063 0.000 2.118 28 E HA -0.248 4.102 4.350 0.000 0.000 0.195 28 E C 2.278 178.862 176.600 -0.028 0.000 0.992 28 E CA 1.814 58.189 56.400 -0.042 0.000 0.804 28 E CB -1.334 28.340 29.700 -0.043 0.000 0.741 28 E HN 0.811 nan 8.360 nan 0.000 0.458 29 S N -0.389 115.293 115.700 -0.030 0.000 2.406 29 S HA 0.052 4.522 4.470 0.000 0.000 0.224 29 S C 2.211 176.802 174.600 -0.015 0.000 1.030 29 S CA 0.920 59.108 58.200 -0.020 0.000 0.958 29 S CB -0.265 62.923 63.200 -0.020 0.000 0.811 29 S HN 0.467 nan 8.310 nan 0.000 0.489 30 L N 1.523 122.735 121.223 -0.019 0.000 2.012 30 L HA -0.059 4.281 4.340 0.000 0.000 0.210 30 L C 2.451 179.320 176.870 -0.001 0.000 1.073 30 L CA 1.587 56.420 54.840 -0.012 0.000 0.748 30 L CB -0.361 41.685 42.059 -0.021 0.000 0.891 30 L HN 0.246 nan 8.230 nan 0.000 0.431 31 V N -1.529 118.383 119.914 -0.004 0.000 2.667 31 V HA -0.214 3.906 4.120 0.000 0.000 0.252 31 V C 2.611 178.709 176.094 0.006 0.000 1.065 31 V CA 1.626 63.930 62.300 0.007 0.000 1.083 31 V CB -0.037 31.788 31.823 0.004 0.000 0.692 31 V HN 0.555 nan 8.190 nan 0.000 0.468 32 S N -0.420 115.281 115.700 0.000 0.000 2.368 32 S HA 0.049 4.519 4.470 0.000 0.000 0.224 32 S C 1.334 175.936 174.600 0.003 0.000 1.029 32 S CA 0.823 59.024 58.200 0.001 0.000 0.988 32 S CB -0.226 62.973 63.200 -0.002 0.000 0.838 32 S HN 0.621 nan 8.310 nan 0.000 0.462 40 P HA 0.532 nan 4.420 nan 0.000 0.270 40 P C 1.199 178.500 177.300 0.003 0.000 1.223 40 P CA -0.419 62.682 63.100 0.002 0.000 0.785 40 P CB 0.904 32.605 31.700 0.002 0.000 0.923 41 L N 2.156 123.379 121.223 -0.001 0.000 1.990 41 L HA -0.263 4.077 4.340 0.000 0.000 0.213 41 L C 2.503 179.375 176.870 0.004 0.000 1.072 41 L CA 2.905 57.743 54.840 -0.002 0.000 0.755 41 L CB -1.694 40.361 42.059 -0.007 0.000 0.889 41 L HN 0.610 nan 8.230 nan 0.000 0.432 42 E N -1.202 119.001 120.200 0.006 0.000 2.048 42 E HA -0.342 4.008 4.350 0.000 0.000 0.202 42 E C 2.011 178.621 176.600 0.017 0.000 1.021 42 E CA 2.336 58.742 56.400 0.010 0.000 0.825 42 E CB -1.419 28.285 29.700 0.008 0.000 0.756 42 E HN 0.680 nan 8.360 nan 0.000 0.454 43 Q N 0.040 119.849 119.800 0.015 0.000 2.096 43 Q HA -0.143 4.197 4.340 0.000 0.000 0.204 43 Q C 2.806 178.822 176.000 0.028 0.000 0.982 43 Q CA 1.432 57.246 55.803 0.018 0.000 0.850 43 Q CB -0.645 28.101 28.738 0.012 0.000 0.901 43 Q HN 0.807 nan 8.270 nan 0.000 0.422 44 S N 0.850 116.566 115.700 0.026 0.000 2.359 44 S HA -0.126 4.344 4.470 0.000 0.000 0.223 44 S C 1.956 176.599 174.600 0.071 0.000 1.039 44 S CA 1.638 59.861 58.200 0.037 0.000 1.042 44 S CB -0.471 62.738 63.200 0.016 0.000 0.915 44 S HN 0.432 nan 8.310 nan 0.000 0.439 45 L N 1.303 122.561 121.223 0.058 0.000 2.056 45 L HA -0.108 4.232 4.340 0.000 0.000 0.207 45 L C 2.797 179.745 176.870 0.130 0.000 1.078 45 L CA 1.308 56.208 54.840 0.100 0.000 0.749 45 L CB -0.823 41.268 42.059 0.054 0.000 0.901 45 L HN 0.401 nan 8.230 nan 0.000 0.433 46 S N 0.480 116.224 115.700 0.073 0.000 2.368 46 S HA -0.321 4.149 4.470 0.000 0.000 0.226 46 S C 2.157 176.788 174.600 0.050 0.000 1.044 46 S CA 1.757 59.988 58.200 0.051 0.000 1.062 46 S CB -0.301 62.917 63.200 0.030 0.000 0.931 46 S HN 0.417 nan 8.310 nan 0.000 0.440 47 A N -0.030 122.825 122.820 0.057 0.000 1.933 47 A HA -0.005 4.315 4.320 0.000 0.000 0.218 47 A C 2.055 179.677 177.584 0.064 0.000 1.175 47 A CA 1.660 53.724 52.037 0.045 0.000 0.628 47 A CB -1.284 17.741 19.000 0.042 0.000 0.814 47 A HN 0.822 nan 8.150 nan 0.000 0.444 48 Y N 1.129 121.424 120.300 -0.008 0.000 2.049 48 Y HA -0.293 4.257 4.550 0.000 0.000 0.277 48 Y C 2.764 178.659 175.900 -0.008 0.000 1.143 48 Y CA 2.691 60.786 58.100 -0.008 0.000 1.115 48 Y CB -0.662 37.794 38.460 -0.006 0.000 0.975 48 Y HN 0.212 nan 8.280 nan 0.000 0.487 49 R N 0.037 120.487 120.500 -0.083 0.000 2.119 49 R HA -0.243 4.097 4.340 0.000 0.000 0.246 49 R C 2.168 178.365 176.300 -0.173 0.000 1.146 49 R CA 1.747 57.752 56.100 -0.158 0.000 0.962 49 R CB -1.257 29.043 30.300 -0.001 0.000 0.863 49 R HN 0.498 nan 8.270 nan 0.000 0.442 50 R N 0.432 120.869 120.500 -0.104 0.000 2.081 50 R HA 0.019 4.359 4.340 0.000 0.000 0.235 50 R C 2.532 178.762 176.300 -0.117 0.000 1.131 50 R CA 1.953 58.002 56.100 -0.085 0.000 0.960 50 R CB -1.279 28.995 30.300 -0.044 0.000 0.856 50 R HN 0.433 nan 8.270 nan 0.000 0.436 51 G N -0.421 108.291 108.800 -0.146 0.000 2.422 51 G HA2 -0.188 3.772 3.960 0.000 0.000 0.218 51 G HA3 -0.188 3.772 3.960 0.000 0.000 0.218 51 G C 1.438 176.215 174.900 -0.205 0.000 1.146 51 G CA 0.949 45.958 45.100 -0.153 0.000 0.769 51 G HN 0.239 nan 8.290 nan 0.000 0.547 52 V N 0.841 120.552 119.914 -0.337 0.000 2.332 52 V HA -0.154 3.966 4.120 0.000 0.000 0.248 52 V C 2.828 178.823 176.094 -0.165 0.000 1.055 52 V CA 2.025 64.146 62.300 -0.299 0.000 1.038 52 V CB -0.308 31.265 31.823 -0.416 0.000 0.651 52 V HN 0.306 nan 8.190 nan 0.000 0.450 53 E N 0.031 120.145 120.200 -0.143 0.000 2.110 53 E HA -0.148 4.202 4.350 0.000 0.000 0.193 53 E C 2.192 178.746 176.600 -0.076 0.000 0.988 53 E CA 1.113 57.459 56.400 -0.090 0.000 0.804 53 E CB -0.311 29.345 29.700 -0.074 0.000 0.745 53 E HN 0.531 nan 8.360 nan 0.000 0.458 54 L N 0.417 121.587 121.223 -0.088 0.000 2.056 54 L HA -0.090 4.251 4.340 0.000 0.000 0.207 54 L C 2.510 179.329 176.870 -0.085 0.000 1.078 54 L CA 1.131 55.919 54.840 -0.087 0.000 0.749 54 L CB -0.495 41.507 42.059 -0.095 0.000 0.901 54 L HN 0.034 nan 8.230 nan 0.000 0.433 55 A N -0.001 122.769 122.820 -0.084 0.000 2.019 55 A HA -0.232 4.088 4.320 0.000 0.000 0.219 55 A C 2.435 180.000 177.584 -0.031 0.000 1.164 55 A CA 1.722 53.723 52.037 -0.060 0.000 0.644 55 A CB -0.567 18.398 19.000 -0.058 0.000 0.805 55 A HN 0.389 nan 8.150 nan 0.000 0.449 56 R N -0.586 119.891 120.500 -0.038 0.000 2.119 56 R HA -0.003 4.337 4.340 0.000 0.000 0.222 56 R C 1.735 178.035 176.300 0.000 0.000 1.088 56 R CA 1.310 57.400 56.100 -0.018 0.000 0.984 56 R CB -0.260 30.023 30.300 -0.028 0.000 0.884 56 R HN 0.264 nan 8.270 nan 0.000 0.447 57 V N 0.441 120.349 119.914 -0.009 0.000 2.307 57 V HA -0.320 3.800 4.120 0.000 0.000 0.245 57 V C 2.491 178.619 176.094 0.056 0.000 1.045 57 V CA 1.809 64.115 62.300 0.010 0.000 1.024 57 V CB -0.435 31.380 31.823 -0.014 0.000 0.651 57 V HN 0.530 nan 8.190 nan 0.000 0.449 58 C N -0.655 118.668 119.300 0.037 0.000 2.413 58 C HA -0.181 4.279 4.460 0.000 0.000 0.276 58 C C 2.862 177.988 174.990 0.228 0.000 1.236 58 C CA 0.765 59.877 59.018 0.156 0.000 1.735 58 C CB -1.082 26.646 27.740 -0.020 0.000 2.031 58 C HN 0.563 nan 8.230 nan 0.000 0.474 59 Q N 0.684 120.552 119.800 0.114 0.000 2.119 59 Q HA -0.140 4.200 4.340 0.000 0.000 0.201 59 Q C 1.722 177.762 176.000 0.067 0.000 0.972 59 Q CA 1.543 57.398 55.803 0.087 0.000 0.847 59 Q CB -0.578 28.188 28.738 0.048 0.000 0.903 59 Q HN 0.654 nan 8.270 nan 0.000 0.433 60 D N 0.081 120.516 120.400 0.059 0.000 2.097 60 D HA -0.123 4.517 4.640 0.000 0.000 0.195 60 D C 1.941 178.271 176.300 0.050 0.000 0.989 60 D CA 0.783 54.808 54.000 0.043 0.000 0.827 60 D CB -0.013 40.807 40.800 0.033 0.000 0.966 60 D HN 0.029 nan 8.370 nan 0.000 0.456 61 R N 0.310 120.864 120.500 0.089 0.000 2.096 61 R HA -0.011 4.329 4.340 0.000 0.000 0.235 61 R C 2.501 178.810 176.300 0.015 0.000 1.127 61 R CA 0.398 56.547 56.100 0.082 0.000 0.968 61 R CB -0.942 29.465 30.300 0.179 0.000 0.861 61 R HN 0.326 nan 8.270 nan 0.000 0.440 62 L N -0.122 121.112 121.223 0.019 0.000 2.072 62 L HA -0.042 4.298 4.340 0.000 0.000 0.205 62 L C 2.578 179.426 176.870 -0.036 0.000 1.079 62 L CA 1.147 55.952 54.840 -0.059 0.000 0.752 62 L CB -0.667 41.371 42.059 -0.035 0.000 0.906 62 L HN 0.112 nan 8.230 nan 0.000 0.436 63 A N -0.242 122.575 122.820 -0.005 0.000 1.883 63 A HA -0.270 4.050 4.320 0.000 0.000 0.217 63 A C 2.239 179.816 177.584 -0.011 0.000 1.186 63 A CA 1.705 53.739 52.037 -0.005 0.000 0.624 63 A CB -0.513 18.490 19.000 0.006 0.000 0.822 63 A HN 0.458 nan 8.150 nan 0.000 0.444 64 Q N -0.842 118.953 119.800 -0.008 0.000 2.050 64 Q HA -0.132 4.208 4.340 0.000 0.000 0.202 64 Q C 2.490 178.476 176.000 -0.023 0.000 0.980 64 Q CA 1.527 57.324 55.803 -0.011 0.000 0.840 64 Q CB -0.383 28.353 28.738 -0.003 0.000 0.898 64 Q HN 0.691 nan 8.270 nan 0.000 0.424 65 A N 0.937 123.733 122.820 -0.040 0.000 1.902 65 A HA -0.250 4.071 4.320 0.000 0.000 0.217 65 A C 1.926 179.480 177.584 -0.051 0.000 1.181 65 A CA 1.723 53.726 52.037 -0.057 0.000 0.623 65 A CB -0.557 18.384 19.000 -0.098 0.000 0.818 65 A HN 0.372 nan 8.150 nan 0.000 0.443 66 E N -0.205 119.965 120.200 -0.050 0.000 2.097 66 E HA -0.295 4.055 4.350 0.000 0.000 0.196 66 E C 2.107 178.691 176.600 -0.027 0.000 1.000 66 E CA 2.027 58.404 56.400 -0.039 0.000 0.804 66 E CB -0.302 29.379 29.700 -0.032 0.000 0.740 66 E HN 0.606 nan 8.360 nan 0.000 0.454 67 Q N 0.259 120.045 119.800 -0.022 0.000 2.061 67 Q HA -0.208 4.132 4.340 0.000 0.000 0.204 67 Q C 2.178 178.168 176.000 -0.017 0.000 0.984 67 Q CA 2.318 58.111 55.803 -0.016 0.000 0.846 67 Q CB -0.185 28.546 28.738 -0.012 0.000 0.902 67 Q HN 0.466 nan 8.270 nan 0.000 0.421 68 Q N -1.098 118.690 119.800 -0.020 0.000 2.135 68 Q HA -0.130 4.210 4.340 0.000 0.000 0.204 68 Q C 2.078 178.066 176.000 -0.019 0.000 0.981 68 Q CA 1.687 57.479 55.803 -0.018 0.000 0.856 68 Q CB -0.008 28.718 28.738 -0.021 0.000 0.902 68 Q HN 0.265 nan 8.270 nan 0.000 0.425 69 V N 0.337 120.237 119.914 -0.024 0.000 2.358 69 V HA -0.252 3.868 4.120 0.000 0.000 0.246 69 V C 2.244 178.327 176.094 -0.018 0.000 1.047 69 V CA 1.777 64.063 62.300 -0.023 0.000 1.035 69 V CB -0.468 31.337 31.823 -0.030 0.000 0.658 69 V HN 0.178 nan 8.190 nan 0.000 0.452 70 K N -0.301 120.089 120.400 -0.017 0.000 2.026 70 K HA -0.144 4.176 4.320 0.000 0.000 0.208 70 K C 2.144 178.737 176.600 -0.011 0.000 1.048 70 K CA 1.650 57.929 56.287 -0.013 0.000 0.929 70 K CB -0.589 31.903 32.500 -0.012 0.000 0.713 70 K HN 0.428 nan 8.250 nan 0.000 0.439 71 V N 1.210 121.117 119.914 -0.011 0.000 2.287 71 V HA -0.228 3.892 4.120 0.000 0.000 0.248 71 V C 2.406 178.494 176.094 -0.009 0.000 1.053 71 V CA 2.249 64.544 62.300 -0.009 0.000 1.027 71 V CB -0.500 31.318 31.823 -0.009 0.000 0.646 71 V HN 0.357 nan 8.190 nan 0.000 0.447 72 L N -0.607 120.609 121.223 -0.011 0.000 2.093 72 L HA -0.161 4.179 4.340 0.000 0.000 0.208 72 L C 2.567 179.431 176.870 -0.010 0.000 1.085 72 L CA 1.510 56.344 54.840 -0.010 0.000 0.755 72 L CB -0.597 41.455 42.059 -0.012 0.000 0.904 72 L HN 0.371 nan 8.230 nan 0.000 0.435 73 E N 0.048 120.241 120.200 -0.010 0.000 2.077 73 E HA -0.189 4.161 4.350 0.000 0.000 0.193 73 E C 2.213 178.808 176.600 -0.008 0.000 0.989 73 E CA 1.071 57.465 56.400 -0.009 0.000 0.800 73 E CB -0.324 29.370 29.700 -0.010 0.000 0.746 73 E HN 0.570 nan 8.360 nan 0.000 0.452 74 G N 1.857 110.652 108.800 -0.007 0.000 2.514 74 G HA2 -0.316 3.644 3.960 0.000 0.000 0.217 74 G HA3 -0.316 3.644 3.960 0.000 0.000 0.217 74 G C 1.174 176.071 174.900 -0.006 0.000 1.198 74 G CA 1.319 46.416 45.100 -0.006 0.000 0.780 74 G HN 0.166 nan 8.290 nan 0.000 0.565 75 D N -0.031 120.365 120.400 -0.006 0.000 2.178 75 D HA -0.067 4.573 4.640 0.000 0.000 0.201 75 D C 2.408 178.705 176.300 -0.005 0.000 0.980 75 D CA 0.525 54.522 54.000 -0.005 0.000 0.842 75 D CB -0.242 40.554 40.800 -0.006 0.000 0.948 75 D HN 0.270 nan 8.370 nan 0.000 0.472 76 L N 0.383 121.603 121.223 -0.006 0.000 2.027 76 L HA -0.141 4.199 4.340 0.000 0.000 0.206 76 L C 1.952 178.819 176.870 -0.005 0.000 1.074 76 L CA 1.232 56.068 54.840 -0.006 0.000 0.745 76 L CB -0.245 41.810 42.059 -0.007 0.000 0.898 76 L HN -0.036 nan 8.230 nan 0.000 0.433 77 L N -0.357 120.863 121.223 -0.005 0.000 2.156 77 L HA -0.007 4.333 4.340 0.000 0.000 0.208 77 L C 1.180 178.047 176.870 -0.004 0.000 1.095 77 L CA 1.066 55.903 54.840 -0.005 0.000 0.770 77 L CB -1.148 40.908 42.059 -0.005 0.000 0.914 77 L HN 0.258 nan 8.230 nan 0.000 0.439 78 R N -0.058 120.439 120.500 -0.004 0.000 2.297 78 R HA 0.303 4.643 4.340 0.000 0.000 0.308 78 R C -1.874 174.424 176.300 -0.003 0.000 1.029 78 R CA -1.826 54.272 56.100 -0.003 0.000 0.929 78 R CB 0.484 30.782 30.300 -0.003 0.000 1.046 78 R HN -0.027 nan 8.270 nan 0.000 0.461 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