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 2w19_1_D DATA FIRST_RESID 16 DATA SEQUENCE TLREEIDRLD AEILALVKRR AEVSKAIGKA RMASGGTRLV HSREMKVIER DATA SEQUENCE YSELGPDGKD LAILLLRLGR GRLGH 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 16 T HA 0.000 nan 4.350 nan 0.000 0.000 16 T C 0.000 174.701 174.700 0.001 0.000 0.000 16 T CA 0.000 62.101 62.100 0.001 0.000 0.000 16 T CB 0.000 68.868 68.868 0.001 0.000 0.000 17 L N 2.327 123.551 121.223 0.001 0.000 2.093 17 L HA 0.317 4.657 4.340 -0.000 0.000 0.208 17 L C 3.424 180.295 176.870 0.002 0.000 1.085 17 L CA 2.507 57.348 54.840 0.002 0.000 0.755 17 L CB -1.042 41.018 42.059 0.002 0.000 0.904 17 L HN 0.622 nan 8.230 nan 0.000 0.435 18 R N 0.203 120.704 120.500 0.001 0.000 2.096 18 R HA -0.119 4.221 4.340 -0.000 0.000 0.235 18 R C 2.184 178.485 176.300 0.001 0.000 1.127 18 R CA 1.823 57.923 56.100 0.001 0.000 0.968 18 R CB -1.956 28.345 30.300 0.001 0.000 0.861 18 R HN 0.544 nan 8.270 nan 0.000 0.440 19 E N 0.796 120.997 120.200 0.001 0.000 2.150 19 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 19 E C 1.808 178.409 176.600 0.002 0.000 0.985 19 E CA 1.339 57.740 56.400 0.001 0.000 0.814 19 E CB -0.386 29.314 29.700 0.001 0.000 0.752 19 E HN 0.869 nan 8.360 nan 0.000 0.466 20 E N -0.491 119.710 120.200 0.002 0.000 2.051 20 E HA -0.044 4.306 4.350 -0.000 0.000 0.189 20 E C 2.238 178.840 176.600 0.003 0.000 0.979 20 E CA 0.672 57.073 56.400 0.002 0.000 0.803 20 E CB -0.124 29.577 29.700 0.003 0.000 0.761 20 E HN 0.561 nan 8.360 nan 0.000 0.451 21 I N 1.817 122.388 120.570 0.003 0.000 2.315 21 I HA -0.290 3.880 4.170 -0.000 0.000 0.251 21 I C 1.675 177.794 176.117 0.002 0.000 1.125 21 I CA 1.238 62.539 61.300 0.003 0.000 1.392 21 I CB -0.312 37.689 38.000 0.002 0.000 1.065 21 I HN 0.168 nan 8.210 nan 0.000 0.424 22 D N 0.674 121.075 120.400 0.002 0.000 2.097 22 D HA -0.161 4.479 4.640 -0.000 0.000 0.195 22 D C 2.309 178.610 176.300 0.002 0.000 0.989 22 D CA 1.281 55.282 54.000 0.001 0.000 0.827 22 D CB -0.204 40.596 40.800 0.001 0.000 0.966 22 D HN 0.330 nan 8.370 nan 0.000 0.456 23 R N -0.190 120.311 120.500 0.002 0.000 2.075 23 R HA -0.019 4.321 4.340 -0.000 0.000 0.232 23 R C 2.159 178.461 176.300 0.004 0.000 1.126 23 R CA 0.368 56.469 56.100 0.003 0.000 0.963 23 R CB -0.387 29.915 30.300 0.003 0.000 0.858 23 R HN 0.088 nan 8.270 nan 0.000 0.435 24 L N 1.293 122.519 121.223 0.005 0.000 2.131 24 L HA -0.146 4.194 4.340 -0.000 0.000 0.210 24 L C 1.345 178.219 176.870 0.007 0.000 1.092 24 L CA 1.798 56.642 54.840 0.007 0.000 0.759 24 L CB -0.396 41.667 42.059 0.007 0.000 0.903 24 L HN 0.108 nan 8.230 nan 0.000 0.435 25 D N -1.035 119.368 120.400 0.005 0.000 2.162 25 D HA -0.017 4.623 4.640 -0.000 0.000 0.203 25 D C 2.178 178.480 176.300 0.003 0.000 0.967 25 D CA 1.166 55.167 54.000 0.003 0.000 0.840 25 D CB 0.182 40.982 40.800 0.001 0.000 0.972 25 D HN 0.358 nan 8.370 nan 0.000 0.482 26 A N 0.859 123.681 122.820 0.003 0.000 1.933 26 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 26 A C 2.115 179.702 177.584 0.004 0.000 1.175 26 A CA 1.786 53.825 52.037 0.002 0.000 0.628 26 A CB -0.382 18.620 19.000 0.002 0.000 0.814 26 A HN 0.125 nan 8.150 nan 0.000 0.444 27 E N 0.178 120.382 120.200 0.006 0.000 2.072 27 E HA -0.076 4.274 4.350 -0.000 0.000 0.190 27 E C 1.683 178.290 176.600 0.011 0.000 0.982 27 E CA 1.145 57.550 56.400 0.008 0.000 0.803 27 E CB -0.375 29.330 29.700 0.009 0.000 0.755 27 E HN 0.622 nan 8.360 nan 0.000 0.453 28 I N 0.182 120.759 120.570 0.012 0.000 2.142 28 I HA -0.238 3.931 4.170 -0.000 0.000 0.240 28 I C 2.292 178.414 176.117 0.008 0.000 1.078 28 I CA 0.863 62.172 61.300 0.014 0.000 1.343 28 I CB -0.347 37.660 38.000 0.012 0.000 1.046 28 I HN 0.229 nan 8.210 nan 0.000 0.405 29 L N 1.155 122.380 121.223 0.003 0.000 2.042 29 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 29 L C 2.483 179.354 176.870 0.002 0.000 1.076 29 L CA 2.215 57.054 54.840 -0.000 0.000 0.749 29 L CB -0.806 41.252 42.059 -0.002 0.000 0.893 29 L HN 0.213 nan 8.230 nan 0.000 0.432 30 A N -0.643 122.179 122.820 0.004 0.000 1.873 30 A HA -0.124 4.196 4.320 -0.000 0.000 0.215 30 A C 2.244 179.833 177.584 0.008 0.000 1.186 30 A CA 1.853 53.893 52.037 0.005 0.000 0.616 30 A CB -0.858 18.145 19.000 0.005 0.000 0.823 30 A HN 0.493 nan 8.150 nan 0.000 0.442 31 L N -0.512 120.718 121.223 0.012 0.000 2.093 31 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 31 L C 2.473 179.354 176.870 0.018 0.000 1.085 31 L CA 0.880 55.730 54.840 0.018 0.000 0.755 31 L CB -0.499 41.575 42.059 0.026 0.000 0.904 31 L HN 0.233 nan 8.230 nan 0.000 0.435 32 V N -0.172 119.750 119.914 0.013 0.000 2.427 32 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 32 V C 2.471 178.566 176.094 0.002 0.000 1.051 32 V CA 1.641 63.944 62.300 0.005 0.000 1.048 32 V CB -0.475 31.344 31.823 -0.007 0.000 0.666 32 V HN 0.401 nan 8.190 nan 0.000 0.456 33 K N -0.141 120.260 120.400 0.001 0.000 2.057 33 K HA -0.220 4.100 4.320 -0.000 0.000 0.207 33 K C 2.387 178.989 176.600 0.004 0.000 1.049 33 K CA 1.538 57.826 56.287 0.001 0.000 0.931 33 K CB -0.190 32.310 32.500 0.000 0.000 0.714 33 K HN 0.186 nan 8.250 nan 0.000 0.440 34 R N 1.458 121.962 120.500 0.007 0.000 2.073 34 R HA -0.027 4.313 4.340 -0.000 0.000 0.229 34 R C 2.030 178.337 176.300 0.011 0.000 1.120 34 R CA 1.401 57.507 56.100 0.009 0.000 0.967 34 R CB -0.251 30.055 30.300 0.010 0.000 0.862 34 R HN 0.022 nan 8.270 nan 0.000 0.436 35 R N -0.313 120.196 120.500 0.015 0.000 2.096 35 R HA -0.059 4.281 4.340 -0.000 0.000 0.235 35 R C 1.912 178.220 176.300 0.013 0.000 1.127 35 R CA 1.441 57.553 56.100 0.019 0.000 0.968 35 R CB -0.336 29.981 30.300 0.029 0.000 0.861 35 R HN 0.331 nan 8.270 nan 0.000 0.440 36 A N 0.862 123.686 122.820 0.007 0.000 1.933 36 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 36 A C 1.842 179.429 177.584 0.004 0.000 1.175 36 A CA 1.490 53.529 52.037 0.003 0.000 0.628 36 A CB -0.290 18.709 19.000 -0.002 0.000 0.814 36 A HN 0.455 nan 8.150 nan 0.000 0.444 37 E N -0.480 119.723 120.200 0.005 0.000 2.046 37 E HA -0.093 4.257 4.350 -0.000 0.000 0.190 37 E C 1.963 178.567 176.600 0.007 0.000 0.982 37 E CA 1.237 57.641 56.400 0.005 0.000 0.800 37 E CB -0.220 29.483 29.700 0.005 0.000 0.756 37 E HN 0.379 nan 8.360 nan 0.000 0.449 38 V N 0.878 120.797 119.914 0.009 0.000 2.427 38 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 38 V C 2.377 178.477 176.094 0.010 0.000 1.051 38 V CA 1.784 64.090 62.300 0.010 0.000 1.048 38 V CB -0.343 31.486 31.823 0.011 0.000 0.666 38 V HN 0.239 nan 8.190 nan 0.000 0.456 39 S N -0.386 115.321 115.700 0.011 0.000 2.355 39 S HA -0.219 4.251 4.470 -0.000 0.000 0.222 39 S C 2.087 176.693 174.600 0.010 0.000 1.031 39 S CA 1.689 59.896 58.200 0.012 0.000 0.993 39 S CB -0.167 63.041 63.200 0.012 0.000 0.859 39 S HN 0.606 nan 8.310 nan 0.000 0.453 40 K N 0.823 121.228 120.400 0.008 0.000 2.057 40 K HA -0.011 4.309 4.320 -0.000 0.000 0.207 40 K C 2.380 178.985 176.600 0.008 0.000 1.049 40 K CA 1.231 57.522 56.287 0.008 0.000 0.931 40 K CB -0.393 32.111 32.500 0.007 0.000 0.714 40 K HN 0.436 nan 8.250 nan 0.000 0.440 41 A N 1.283 124.107 122.820 0.008 0.000 1.902 41 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 41 A C 2.095 179.684 177.584 0.008 0.000 1.181 41 A CA 1.304 53.345 52.037 0.007 0.000 0.623 41 A CB -0.571 18.433 19.000 0.007 0.000 0.818 41 A HN 0.191 nan 8.150 nan 0.000 0.443 42 I N -0.342 120.233 120.570 0.008 0.000 2.286 42 I HA -0.186 3.984 4.170 -0.000 0.000 0.248 42 I C 2.665 178.787 176.117 0.009 0.000 1.115 42 I CA 0.946 62.251 61.300 0.009 0.000 1.392 42 I CB -0.597 37.409 38.000 0.010 0.000 1.065 42 I HN 0.405 nan 8.210 nan 0.000 0.418 43 G N 1.229 110.035 108.800 0.010 0.000 2.459 43 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.217 43 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.217 43 G C 1.708 176.614 174.900 0.010 0.000 1.183 43 G CA 0.707 45.814 45.100 0.011 0.000 0.776 43 G HN 0.317 nan 8.290 nan 0.000 0.552 44 K N 0.717 121.123 120.400 0.009 0.000 2.063 44 K HA 0.024 4.344 4.320 -0.000 0.000 0.208 44 K C 2.929 179.533 176.600 0.007 0.000 1.048 44 K CA 1.122 57.414 56.287 0.008 0.000 0.928 44 K CB -0.277 32.228 32.500 0.007 0.000 0.713 44 K HN 0.273 nan 8.250 nan 0.000 0.442 45 A N 1.512 124.337 122.820 0.007 0.000 1.902 45 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 45 A C 2.143 179.732 177.584 0.007 0.000 1.181 45 A CA 1.423 53.464 52.037 0.007 0.000 0.623 45 A CB -0.430 18.574 19.000 0.006 0.000 0.818 45 A HN 0.196 nan 8.150 nan 0.000 0.443 46 R N -1.104 119.401 120.500 0.008 0.000 2.092 46 R HA -0.013 4.326 4.340 -0.000 0.000 0.231 46 R C 2.173 178.478 176.300 0.009 0.000 1.119 46 R CA 1.542 57.647 56.100 0.009 0.000 0.970 46 R CB -0.257 30.050 30.300 0.010 0.000 0.864 46 R HN 0.583 nan 8.270 nan 0.000 0.440 47 M N -0.492 119.113 119.600 0.009 0.000 2.132 47 M HA -0.063 4.416 4.480 -0.000 0.000 0.263 47 M C 2.414 178.718 176.300 0.007 0.000 1.065 47 M CA 1.565 56.870 55.300 0.008 0.000 1.122 47 M CB -0.152 32.454 32.600 0.009 0.000 1.365 47 M HN 0.214 nan 8.290 nan 0.000 0.411 48 A N -0.678 122.146 122.820 0.006 0.000 1.940 48 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 48 A C 2.192 179.779 177.584 0.005 0.000 1.176 48 A CA 2.110 54.151 52.037 0.005 0.000 0.631 48 A CB -0.764 18.239 19.000 0.005 0.000 0.814 48 A HN 0.450 nan 8.150 nan 0.000 0.446 49 S N -1.483 114.220 115.700 0.005 0.000 2.650 49 S HA 0.330 4.800 4.470 -0.000 0.000 0.219 49 S C 1.217 175.820 174.600 0.005 0.000 0.960 49 S CA 1.174 59.377 58.200 0.005 0.000 0.925 49 S CB -0.667 62.537 63.200 0.006 0.000 0.775 49 S HN 1.835 nan 8.310 nan 0.000 0.525 50 G N -0.139 108.665 108.800 0.006 0.000 2.132 50 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.234 50 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.234 50 G C 0.343 175.247 174.900 0.006 0.000 0.989 50 G CA -0.049 45.054 45.100 0.005 0.000 0.676 50 G HN 0.926 nan 8.290 nan 0.000 0.522 51 G N -0.825 107.979 108.800 0.008 0.000 2.557 51 G HA2 0.795 4.755 3.960 -0.000 0.000 0.302 51 G HA3 0.795 4.755 3.960 -0.000 0.000 0.302 51 G C 0.363 175.270 174.900 0.010 0.000 1.311 51 G CA 0.524 45.630 45.100 0.009 0.000 1.030 51 G HN 1.277 nan 8.290 nan 0.000 0.509 52 T N -2.424 112.138 114.554 0.013 0.000 2.907 52 T HA 0.320 4.670 4.350 -0.000 0.000 0.284 52 T C 1.340 176.050 174.700 0.016 0.000 1.004 52 T CA -0.573 61.535 62.100 0.014 0.000 1.063 52 T CB 2.183 71.061 68.868 0.017 0.000 0.992 52 T HN 0.576 nan 8.240 nan 0.000 0.483 53 R N 1.293 121.803 120.500 0.016 0.000 2.103 53 R HA -0.056 4.284 4.340 -0.000 0.000 0.234 53 R C 0.381 176.693 176.300 0.021 0.000 1.132 53 R CA 1.202 57.312 56.100 0.017 0.000 0.925 53 R CB -0.645 29.666 30.300 0.018 0.000 0.842 53 R HN 0.733 nan 8.270 nan 0.000 0.430 54 L N 1.514 122.752 121.223 0.025 0.000 2.371 54 L HA 0.283 4.623 4.340 -0.000 0.000 0.272 54 L C -0.574 176.320 176.870 0.040 0.000 1.124 54 L CA -0.587 54.272 54.840 0.032 0.000 0.816 54 L CB 1.757 43.840 42.059 0.039 0.000 1.129 54 L HN -0.057 nan 8.230 nan 0.000 0.448 55 V N 1.353 121.292 119.914 0.042 0.000 2.447 55 V HA 0.098 4.218 4.120 -0.000 0.000 0.292 55 V C 0.540 176.674 176.094 0.067 0.000 1.021 55 V CA -0.558 61.775 62.300 0.054 0.000 0.850 55 V CB 1.181 33.026 31.823 0.035 0.000 1.005 55 V HN 0.794 nan 8.190 nan 0.000 0.426 56 H N 4.288 123.363 119.070 0.009 0.000 2.352 56 H HA -0.174 4.382 4.556 0.000 0.000 0.299 56 H C 2.227 177.562 175.328 0.011 0.000 1.097 56 H CA 2.594 58.648 56.048 0.010 0.000 1.311 56 H CB 0.409 30.175 29.762 0.008 0.000 1.377 56 H HN 0.734 nan 8.280 nan 0.000 0.504 57 S N 0.150 115.888 115.700 0.063 0.000 2.382 57 S HA -0.176 4.294 4.470 -0.000 0.000 0.228 57 S C 2.125 176.701 174.600 -0.040 0.000 1.027 57 S CA 1.115 59.322 58.200 0.012 0.000 0.991 57 S CB -0.210 63.023 63.200 0.055 0.000 0.823 57 S HN 0.468 nan 8.310 nan 0.000 0.469 58 R N 1.232 121.716 120.500 -0.027 0.000 2.090 58 R HA 0.047 4.387 4.340 -0.000 0.000 0.228 58 R C 2.492 178.766 176.300 -0.043 0.000 1.110 58 R CA 1.406 57.492 56.100 -0.023 0.000 0.973 58 R CB -0.294 30.004 30.300 -0.004 0.000 0.869 58 R HN 0.644 nan 8.270 nan 0.000 0.440 59 E N 0.306 120.456 120.200 -0.084 0.000 2.110 59 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 59 E C 1.944 178.479 176.600 -0.108 0.000 0.988 59 E CA 0.935 57.278 56.400 -0.095 0.000 0.804 59 E CB -0.008 29.615 29.700 -0.128 0.000 0.745 59 E HN 0.213 nan 8.360 nan 0.000 0.458 60 M N 0.823 120.320 119.600 -0.171 0.000 2.229 60 M HA -0.092 4.388 4.480 -0.000 0.000 0.264 60 M C 1.890 178.163 176.300 -0.045 0.000 1.063 60 M CA 1.325 56.554 55.300 -0.118 0.000 1.114 60 M CB -0.644 31.875 32.600 -0.136 0.000 1.387 60 M HN -0.020 nan 8.290 nan 0.000 0.420 61 K N -0.238 120.141 120.400 -0.035 0.000 2.057 61 K HA -0.049 4.271 4.320 -0.000 0.000 0.206 61 K C 2.050 178.656 176.600 0.009 0.000 1.050 61 K CA 0.940 57.219 56.287 -0.012 0.000 0.935 61 K CB -0.084 32.410 32.500 -0.011 0.000 0.715 61 K HN 0.110 nan 8.250 nan 0.000 0.439 62 V N 1.630 121.561 119.914 0.029 0.000 2.343 62 V HA -0.241 3.879 4.120 -0.000 0.000 0.247 62 V C 2.117 178.305 176.094 0.157 0.000 1.051 62 V CA 1.591 63.950 62.300 0.099 0.000 1.036 62 V CB -0.370 31.510 31.823 0.095 0.000 0.654 62 V HN 0.269 nan 8.190 nan 0.000 0.451 63 I N 0.018 120.635 120.570 0.079 0.000 2.202 63 I HA -0.221 3.949 4.170 -0.000 0.000 0.242 63 I C 2.625 178.792 176.117 0.083 0.000 1.091 63 I CA 1.691 63.039 61.300 0.081 0.000 1.368 63 I CB -0.317 37.695 38.000 0.020 0.000 1.058 63 I HN 0.317 nan 8.210 nan 0.000 0.410 64 E N 1.256 121.480 120.200 0.039 0.000 2.160 64 E HA -0.260 4.090 4.350 -0.000 0.000 0.195 64 E C 2.201 178.802 176.600 0.002 0.000 0.991 64 E CA 1.308 57.719 56.400 0.019 0.000 0.810 64 E CB -0.191 29.509 29.700 0.001 0.000 0.742 64 E HN 0.199 nan 8.360 nan 0.000 0.466 65 R N -1.373 119.120 120.500 -0.012 0.000 2.148 65 R HA -0.116 4.224 4.340 -0.000 0.000 0.227 65 R C 0.980 177.127 176.300 -0.255 0.000 1.103 65 R CA 1.188 57.208 56.100 -0.133 0.000 0.983 65 R CB -0.085 30.112 30.300 -0.171 0.000 0.874 65 R HN 0.285 nan 8.270 nan 0.000 0.451 66 Y N -0.527 119.767 120.300 -0.010 0.000 2.458 66 Y HA 0.087 4.637 4.550 -0.000 0.000 0.256 66 Y C 2.099 177.994 175.900 -0.007 0.000 1.159 66 Y CA 0.339 58.434 58.100 -0.008 0.000 1.261 66 Y CB 0.670 39.125 38.460 -0.009 0.000 1.119 66 Y HN 0.145 nan 8.280 nan 0.000 0.524 67 S N -0.343 115.412 115.700 0.091 0.000 2.419 67 S HA -0.252 4.218 4.470 -0.000 0.000 0.235 67 S C 1.550 176.174 174.600 0.040 0.000 1.019 67 S CA 1.495 59.729 58.200 0.057 0.000 0.982 67 S CB -0.297 62.921 63.200 0.030 0.000 0.789 67 S HN 0.551 nan 8.310 nan 0.000 0.490 68 E N 1.150 121.364 120.200 0.023 0.000 2.267 68 E HA -0.037 4.313 4.350 -0.000 0.000 0.197 68 E C 1.628 178.247 176.600 0.032 0.000 0.998 68 E CA 0.987 57.395 56.400 0.014 0.000 0.830 68 E CB -0.420 29.274 29.700 -0.011 0.000 0.751 68 E HN 0.600 nan 8.360 nan 0.000 0.491 69 L N -0.103 121.158 121.223 0.062 0.000 2.552 69 L HA 0.045 4.384 4.340 -0.000 0.000 0.227 69 L C 1.224 178.120 176.870 0.043 0.000 1.146 69 L CA 0.316 55.194 54.840 0.064 0.000 0.858 69 L CB -0.569 41.551 42.059 0.101 0.000 0.969 69 L HN 0.188 nan 8.230 nan 0.000 0.451 70 G N -0.154 108.669 108.800 0.038 0.000 2.587 70 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.212 70 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.212 70 G C -2.103 172.813 174.900 0.027 0.000 1.327 70 G CA -0.368 44.748 45.100 0.026 0.000 0.898 70 G HN -0.018 nan 8.290 nan 0.000 0.551 71 P HA -0.026 nan 4.420 nan 0.000 0.217 71 P C 1.136 178.444 177.300 0.013 0.000 1.151 71 P CA 1.861 64.970 63.100 0.015 0.000 0.849 71 P CB -0.046 31.660 31.700 0.010 0.000 0.787 72 D N -1.515 118.893 120.400 0.013 0.000 2.312 72 D HA -0.019 4.621 4.640 -0.000 0.000 0.211 72 D C 2.165 178.467 176.300 0.005 0.000 0.964 72 D CA 1.052 55.054 54.000 0.004 0.000 0.877 72 D CB -0.866 39.935 40.800 0.002 0.000 0.924 72 D HN 0.139 nan 8.370 nan 0.000 0.515 73 G N 1.945 110.764 108.800 0.032 0.000 2.446 73 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.217 73 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.217 73 G C 1.508 176.432 174.900 0.040 0.000 1.168 73 G CA 1.337 46.479 45.100 0.069 0.000 0.771 73 G HN 0.422 nan 8.290 nan 0.000 0.551 74 K N 0.120 120.538 120.400 0.031 0.000 2.147 74 K HA -0.051 4.269 4.320 -0.000 0.000 0.205 74 K C 1.655 178.241 176.600 -0.024 0.000 1.049 74 K CA 1.596 57.890 56.287 0.013 0.000 0.936 74 K CB -0.202 32.307 32.500 0.015 0.000 0.722 74 K HN 0.094 nan 8.250 nan 0.000 0.446 75 D N 1.226 121.608 120.400 -0.031 0.000 2.144 75 D HA -0.115 4.525 4.640 -0.000 0.000 0.200 75 D C 1.869 178.118 176.300 -0.085 0.000 0.978 75 D CA 0.696 54.669 54.000 -0.045 0.000 0.833 75 D CB -0.198 40.582 40.800 -0.032 0.000 0.961 75 D HN 0.135 nan 8.370 nan 0.000 0.470 76 L N 1.127 122.275 121.223 -0.125 0.000 2.017 76 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 76 L C 2.102 178.781 176.870 -0.320 0.000 1.073 76 L CA 1.732 56.434 54.840 -0.229 0.000 0.745 76 L CB -0.996 40.884 42.059 -0.298 0.000 0.894 76 L HN -0.023 nan 8.230 nan 0.000 0.432 77 A N -0.196 122.439 122.820 -0.307 0.000 1.883 77 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 77 A C 2.307 179.822 177.584 -0.116 0.000 1.186 77 A CA 2.329 54.234 52.037 -0.219 0.000 0.624 77 A CB -0.952 18.034 19.000 -0.024 0.000 0.822 77 A HN 0.519 nan 8.150 nan 0.000 0.444 78 I N -0.851 119.670 120.570 -0.081 0.000 2.315 78 I HA -0.214 3.956 4.170 -0.000 0.000 0.248 78 I C 2.451 178.535 176.117 -0.055 0.000 1.117 78 I CA 1.020 62.290 61.300 -0.050 0.000 1.404 78 I CB -0.180 37.800 38.000 -0.033 0.000 1.071 78 I HN 0.381 nan 8.210 nan 0.000 0.419 79 L N 0.367 121.544 121.223 -0.077 0.000 2.083 79 L HA -0.215 4.125 4.340 -0.000 0.000 0.209 79 L C 2.411 179.236 176.870 -0.074 0.000 1.083 79 L CA 1.458 56.255 54.840 -0.072 0.000 0.752 79 L CB -0.080 41.928 42.059 -0.086 0.000 0.899 79 L HN 0.203 nan 8.230 nan 0.000 0.433 80 L N -1.014 120.146 121.223 -0.105 0.000 2.093 80 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 80 L C 2.417 179.263 176.870 -0.040 0.000 1.085 80 L CA 0.989 55.779 54.840 -0.082 0.000 0.755 80 L CB -0.449 41.540 42.059 -0.118 0.000 0.904 80 L HN 0.295 nan 8.230 nan 0.000 0.435 81 L N -0.687 120.515 121.223 -0.035 0.000 2.083 81 L HA -0.174 4.166 4.340 -0.000 0.000 0.209 81 L C 2.793 179.657 176.870 -0.011 0.000 1.083 81 L CA 1.151 55.982 54.840 -0.015 0.000 0.752 81 L CB -0.458 41.593 42.059 -0.014 0.000 0.899 81 L HN 0.181 nan 8.230 nan 0.000 0.433 82 R N -0.097 120.393 120.500 -0.017 0.000 2.092 82 R HA -0.084 4.256 4.340 -0.000 0.000 0.231 82 R C 2.270 178.563 176.300 -0.011 0.000 1.119 82 R CA 1.081 57.175 56.100 -0.010 0.000 0.970 82 R CB -0.259 30.031 30.300 -0.016 0.000 0.864 82 R HN 0.321 nan 8.270 nan 0.000 0.440 83 L N -0.802 120.410 121.223 -0.018 0.000 2.156 83 L HA -0.038 4.302 4.340 -0.000 0.000 0.208 83 L C 2.461 179.326 176.870 -0.007 0.000 1.095 83 L CA 1.197 56.028 54.840 -0.016 0.000 0.770 83 L CB -0.533 41.513 42.059 -0.021 0.000 0.914 83 L HN 0.313 nan 8.230 nan 0.000 0.439 84 G N 0.732 109.529 108.800 -0.005 0.000 2.424 84 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.214 84 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.214 84 G C 1.656 176.560 174.900 0.006 0.000 1.202 84 G CA 0.868 45.969 45.100 0.002 0.000 0.793 84 G HN 0.336 nan 8.290 nan 0.000 0.534 85 R N -0.354 120.151 120.500 0.008 0.000 2.051 85 R HA 0.547 4.886 4.340 -0.000 0.000 0.218 85 R C 1.241 177.551 176.300 0.016 0.000 1.188 85 R CA 0.703 56.811 56.100 0.014 0.000 0.992 85 R CB -0.838 29.472 30.300 0.017 0.000 0.883 85 R HN 0.711 nan 8.270 nan 0.000 0.444 86 G N -0.536 108.275 108.800 0.017 0.000 2.362 86 G HA2 0.146 4.106 3.960 -0.000 0.000 0.288 86 G HA3 0.146 4.106 3.960 -0.000 0.000 0.288 86 G C -1.558 173.363 174.900 0.036 0.000 1.305 86 G CA -1.154 43.959 45.100 0.021 0.000 0.910 86 G HN 0.150 nan 8.290 nan 0.000 0.518 87 R N -0.526 120.005 120.500 0.052 0.000 2.491 87 R HA 0.569 4.909 4.340 -0.000 0.000 0.283 87 R C 0.455 176.844 176.300 0.149 0.000 1.072 87 R CA -0.443 55.718 56.100 0.102 0.000 1.048 87 R CB 0.290 30.663 30.300 0.121 0.000 0.983 87 R HN 0.414 nan 8.270 nan 0.000 0.450 88 L N 1.875 123.163 121.223 0.109 0.000 2.514 88 L HA 0.128 4.468 4.340 -0.000 0.000 0.280 88 L C 1.639 178.528 176.870 0.031 0.000 1.223 88 L CA 1.839 56.718 54.840 0.065 0.000 0.864 88 L CB 0.472 42.555 42.059 0.040 0.000 1.118 88 L HN 0.913 nan 8.230 nan 0.000 0.494 89 G N 0.480 109.244 108.800 -0.060 0.000 2.179 89 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.260 89 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.260 89 G C 0.438 175.084 174.900 -0.423 0.000 0.977 89 G CA 0.192 45.156 45.100 -0.228 0.000 0.641 89 G HN 0.663 nan 8.290 nan 0.000 0.533 90 H N 0.000 119.072 119.070 0.003 0.000 2.539 90 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 90 H CA 0.000 56.049 56.048 0.002 0.000 1.023 90 H CB 0.000 29.763 29.762 0.001 0.000 1.292 90 H HN 0.000 nan 8.280 nan 0.000 0.496