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 2vkl_1_A DATA FIRST_RESID 13 DATA SEQUENCE EIDTLREEID RLDAEILALV KRRAEVSKAI GKARMASGGT RLVHSREMKV DATA SEQUENCE IERYSELGPD GKDLAILLLR LGRGRLG 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 E HA 0.000 nan 4.350 nan 0.000 0.000 13 E C 0.000 176.601 176.600 0.002 0.000 0.000 13 E CA 0.000 56.401 56.400 0.001 0.000 0.000 13 E CB 0.000 29.701 29.700 0.001 0.000 0.000 14 I N 2.677 123.248 120.570 0.002 0.000 2.286 14 I HA -0.166 3.991 4.170 -0.021 0.000 0.248 14 I C 0.718 176.836 176.117 0.002 0.000 1.115 14 I CA 1.511 62.812 61.300 0.002 0.000 1.392 14 I CB 0.233 38.234 38.000 0.002 0.000 1.065 14 I HN 0.633 nan 8.210 nan 0.000 0.418 15 D N -0.008 120.393 120.400 0.002 0.000 2.183 15 D HA -0.122 4.506 4.640 -0.021 0.000 0.203 15 D C 2.115 178.416 176.300 0.002 0.000 0.969 15 D CA 1.296 55.297 54.000 0.002 0.000 0.842 15 D CB -0.130 40.671 40.800 0.001 0.000 0.957 15 D HN 0.325 nan 8.370 nan 0.000 0.484 16 T N 1.116 115.671 114.554 0.002 0.000 2.777 16 T HA -0.042 4.295 4.350 -0.021 0.000 0.266 16 T C 2.219 176.920 174.700 0.002 0.000 1.040 16 T CA 0.446 62.547 62.100 0.002 0.000 1.141 16 T CB -0.155 68.714 68.868 0.002 0.000 0.868 16 T HN 0.130 nan 8.240 nan 0.000 0.444 17 L N 0.393 121.617 121.223 0.002 0.000 2.042 17 L HA -0.120 4.208 4.340 -0.021 0.000 0.210 17 L C 2.884 179.755 176.870 0.003 0.000 1.076 17 L CA 1.454 56.296 54.840 0.003 0.000 0.749 17 L CB -0.467 41.593 42.059 0.003 0.000 0.893 17 L HN 0.172 nan 8.230 nan 0.000 0.432 18 R N -0.059 120.443 120.500 0.003 0.000 2.092 18 R HA -0.154 4.173 4.340 -0.021 0.000 0.231 18 R C 2.177 178.479 176.300 0.003 0.000 1.119 18 R CA 1.297 57.399 56.100 0.003 0.000 0.970 18 R CB -0.224 30.077 30.300 0.002 0.000 0.864 18 R HN 0.448 nan 8.270 nan 0.000 0.440 19 E N 0.265 120.467 120.200 0.002 0.000 2.118 19 E HA -0.246 4.091 4.350 -0.021 0.000 0.195 19 E C 1.848 178.449 176.600 0.003 0.000 0.992 19 E CA 1.274 57.676 56.400 0.002 0.000 0.804 19 E CB 0.022 29.723 29.700 0.002 0.000 0.741 19 E HN 0.224 nan 8.360 nan 0.000 0.458 20 E N 0.889 121.091 120.200 0.003 0.000 2.106 20 E HA -0.150 4.187 4.350 -0.021 0.000 0.192 20 E C 1.880 178.483 176.600 0.005 0.000 0.984 20 E CA 0.719 57.121 56.400 0.004 0.000 0.806 20 E CB -0.057 29.645 29.700 0.004 0.000 0.750 20 E HN 0.123 nan 8.360 nan 0.000 0.458 21 I N 1.616 122.188 120.570 0.005 0.000 2.194 21 I HA -0.267 3.890 4.170 -0.021 0.000 0.246 21 I C 1.479 177.599 176.117 0.005 0.000 1.093 21 I CA 1.592 62.896 61.300 0.005 0.000 1.355 21 I CB -1.065 36.938 38.000 0.005 0.000 1.046 21 I HN 0.207 nan 8.210 nan 0.000 0.413 22 D N 0.386 120.789 120.400 0.004 0.000 2.144 22 D HA -0.129 4.498 4.640 -0.021 0.000 0.200 22 D C 2.370 178.673 176.300 0.004 0.000 0.978 22 D CA 0.933 54.935 54.000 0.004 0.000 0.833 22 D CB -0.155 40.647 40.800 0.003 0.000 0.961 22 D HN 0.349 nan 8.370 nan 0.000 0.470 23 R N 0.059 120.562 120.500 0.004 0.000 2.075 23 R HA 0.025 4.352 4.340 -0.021 0.000 0.232 23 R C 2.537 178.841 176.300 0.006 0.000 1.126 23 R CA 0.523 56.626 56.100 0.005 0.000 0.963 23 R CB -0.359 29.944 30.300 0.004 0.000 0.858 23 R HN 0.188 nan 8.270 nan 0.000 0.435 24 L N 0.836 122.063 121.223 0.007 0.000 2.042 24 L HA -0.222 4.106 4.340 -0.021 0.000 0.210 24 L C 1.803 178.679 176.870 0.010 0.000 1.076 24 L CA 1.185 56.031 54.840 0.009 0.000 0.749 24 L CB -0.419 41.647 42.059 0.010 0.000 0.893 24 L HN 0.159 nan 8.230 nan 0.000 0.432 25 D N -0.036 120.368 120.400 0.008 0.000 2.144 25 D HA -0.153 4.474 4.640 -0.021 0.000 0.199 25 D C 2.228 178.532 176.300 0.007 0.000 0.984 25 D CA 1.407 55.411 54.000 0.007 0.000 0.834 25 D CB -0.022 40.781 40.800 0.005 0.000 0.955 25 D HN 0.326 nan 8.370 nan 0.000 0.465 26 A N 1.323 124.147 122.820 0.006 0.000 1.883 26 A HA -0.211 4.097 4.320 -0.021 0.000 0.217 26 A C 2.094 179.682 177.584 0.007 0.000 1.186 26 A CA 1.411 53.451 52.037 0.005 0.000 0.624 26 A CB -0.319 18.684 19.000 0.004 0.000 0.822 26 A HN 0.053 nan 8.150 nan 0.000 0.444 27 E N -0.166 120.039 120.200 0.008 0.000 2.047 27 E HA -0.125 4.212 4.350 -0.021 0.000 0.191 27 E C 2.044 178.652 176.600 0.014 0.000 0.987 27 E CA 1.104 57.510 56.400 0.010 0.000 0.799 27 E CB -0.418 29.289 29.700 0.011 0.000 0.752 27 E HN 0.725 nan 8.360 nan 0.000 0.449 28 I N 0.784 121.363 120.570 0.015 0.000 2.179 28 I HA -0.279 3.879 4.170 -0.021 0.000 0.242 28 I C 2.533 178.659 176.117 0.015 0.000 1.088 28 I CA 0.608 61.920 61.300 0.020 0.000 1.357 28 I CB -0.272 37.740 38.000 0.021 0.000 1.051 28 I HN 0.086 nan 8.210 nan 0.000 0.409 29 L N 1.274 122.503 121.223 0.009 0.000 2.013 29 L HA -0.233 4.094 4.340 -0.021 0.000 0.212 29 L C 2.592 179.466 176.870 0.006 0.000 1.073 29 L CA 2.264 57.107 54.840 0.005 0.000 0.753 29 L CB -0.897 41.163 42.059 0.003 0.000 0.890 29 L HN 0.234 nan 8.230 nan 0.000 0.432 30 A N -0.685 122.140 122.820 0.008 0.000 1.892 30 A HA -0.221 4.087 4.320 -0.021 0.000 0.218 30 A C 2.288 179.878 177.584 0.010 0.000 1.188 30 A CA 2.264 54.305 52.037 0.007 0.000 0.631 30 A CB -0.967 18.038 19.000 0.007 0.000 0.822 30 A HN 0.520 nan 8.150 nan 0.000 0.447 31 L N -0.737 120.494 121.223 0.014 0.000 2.056 31 L HA -0.130 4.197 4.340 -0.021 0.000 0.207 31 L C 2.515 179.397 176.870 0.020 0.000 1.078 31 L CA 0.930 55.781 54.840 0.020 0.000 0.749 31 L CB -0.463 41.613 42.059 0.028 0.000 0.901 31 L HN 0.247 nan 8.230 nan 0.000 0.433 32 V N -0.123 119.801 119.914 0.016 0.000 2.407 32 V HA -0.281 3.827 4.120 -0.021 0.000 0.248 32 V C 2.457 178.553 176.094 0.004 0.000 1.055 32 V CA 1.674 63.980 62.300 0.009 0.000 1.049 32 V CB -0.549 31.274 31.823 -0.000 0.000 0.662 32 V HN 0.409 nan 8.190 nan 0.000 0.455 33 K N -0.044 120.358 120.400 0.004 0.000 2.032 33 K HA -0.239 4.069 4.320 -0.021 0.000 0.209 33 K C 2.392 178.994 176.600 0.004 0.000 1.048 33 K CA 1.766 58.054 56.287 0.002 0.000 0.927 33 K CB -0.255 32.246 32.500 0.002 0.000 0.712 33 K HN 0.194 nan 8.250 nan 0.000 0.441 34 R N 1.516 122.020 120.500 0.007 0.000 2.073 34 R HA -0.082 4.246 4.340 -0.021 0.000 0.234 34 R C 2.167 178.473 176.300 0.010 0.000 1.134 34 R CA 1.527 57.631 56.100 0.008 0.000 0.952 34 R CB -0.283 30.023 30.300 0.010 0.000 0.850 34 R HN 0.057 nan 8.270 nan 0.000 0.433 35 R N -0.328 120.180 120.500 0.014 0.000 2.091 35 R HA -0.135 4.192 4.340 -0.021 0.000 0.238 35 R C 1.993 178.298 176.300 0.007 0.000 1.136 35 R CA 1.703 57.812 56.100 0.016 0.000 0.959 35 R CB -0.439 29.876 30.300 0.024 0.000 0.856 35 R HN 0.353 nan 8.270 nan 0.000 0.437 36 A N 1.106 123.927 122.820 0.002 0.000 1.902 36 A HA -0.165 4.143 4.320 -0.021 0.000 0.217 36 A C 1.922 179.505 177.584 -0.002 0.000 1.181 36 A CA 1.461 53.496 52.037 -0.003 0.000 0.623 36 A CB -0.363 18.633 19.000 -0.007 0.000 0.818 36 A HN 0.334 nan 8.150 nan 0.000 0.443 37 E N -0.095 120.106 120.200 0.001 0.000 2.077 37 E HA -0.118 4.219 4.350 -0.021 0.000 0.193 37 E C 2.240 178.842 176.600 0.002 0.000 0.989 37 E CA 1.394 57.794 56.400 0.001 0.000 0.800 37 E CB -0.691 29.010 29.700 0.002 0.000 0.746 37 E HN 0.410 nan 8.360 nan 0.000 0.452 38 V N 1.278 121.195 119.914 0.004 0.000 2.307 38 V HA -0.203 3.904 4.120 -0.021 0.000 0.245 38 V C 2.416 178.513 176.094 0.004 0.000 1.045 38 V CA 1.741 64.044 62.300 0.006 0.000 1.024 38 V CB -0.594 31.234 31.823 0.009 0.000 0.651 38 V HN 0.167 nan 8.190 nan 0.000 0.449 39 S N -0.335 115.368 115.700 0.004 0.000 2.359 39 S HA -0.260 4.197 4.470 -0.021 0.000 0.224 39 S C 2.010 176.609 174.600 -0.002 0.000 1.035 39 S CA 1.767 59.968 58.200 0.001 0.000 1.018 39 S CB -0.307 62.892 63.200 -0.002 0.000 0.876 39 S HN 0.580 nan 8.310 nan 0.000 0.448 40 K N 1.145 121.543 120.400 -0.003 0.000 2.097 40 K HA -0.001 4.307 4.320 -0.021 0.000 0.206 40 K C 2.389 178.987 176.600 -0.002 0.000 1.049 40 K CA 1.139 57.424 56.287 -0.004 0.000 0.933 40 K CB -0.301 32.197 32.500 -0.004 0.000 0.717 40 K HN 0.339 nan 8.250 nan 0.000 0.442 41 A N 1.330 124.149 122.820 -0.001 0.000 1.898 41 A HA -0.138 4.169 4.320 -0.021 0.000 0.216 41 A C 2.102 179.686 177.584 0.000 0.000 1.181 41 A CA 1.233 53.270 52.037 -0.000 0.000 0.620 41 A CB -0.544 18.456 19.000 0.001 0.000 0.819 41 A HN 0.166 nan 8.150 nan 0.000 0.442 42 I N -0.236 120.335 120.570 0.000 0.000 2.179 42 I HA -0.225 3.933 4.170 -0.021 0.000 0.242 42 I C 2.738 178.854 176.117 -0.002 0.000 1.088 42 I CA 1.204 62.504 61.300 0.000 0.000 1.357 42 I CB -0.678 37.323 38.000 0.001 0.000 1.051 42 I HN 0.396 nan 8.210 nan 0.000 0.409 43 G N 0.863 109.661 108.800 -0.003 0.000 2.446 43 G HA2 -0.263 3.685 3.960 -0.021 0.000 0.217 43 G HA3 -0.263 3.685 3.960 -0.021 0.000 0.217 43 G C 1.729 176.627 174.900 -0.004 0.000 1.168 43 G CA 0.842 45.939 45.100 -0.005 0.000 0.771 43 G HN 0.321 nan 8.290 nan 0.000 0.551 44 K N 0.561 120.959 120.400 -0.003 0.000 2.026 44 K HA 0.067 4.374 4.320 -0.021 0.000 0.208 44 K C 2.971 179.570 176.600 -0.002 0.000 1.048 44 K CA 1.060 57.345 56.287 -0.002 0.000 0.929 44 K CB -0.275 32.224 32.500 -0.002 0.000 0.713 44 K HN 0.262 nan 8.250 nan 0.000 0.439 45 A N 1.531 124.351 122.820 -0.001 0.000 1.902 45 A HA -0.208 4.099 4.320 -0.021 0.000 0.217 45 A C 2.126 179.710 177.584 -0.000 0.000 1.181 45 A CA 1.619 53.656 52.037 -0.000 0.000 0.623 45 A CB -0.474 18.527 19.000 0.000 0.000 0.818 45 A HN 0.240 nan 8.150 nan 0.000 0.443 46 R N -0.968 119.531 120.500 -0.001 0.000 2.066 46 R HA -0.052 4.276 4.340 -0.021 0.000 0.232 46 R C 2.180 178.479 176.300 -0.002 0.000 1.131 46 R CA 1.842 57.942 56.100 -0.001 0.000 0.955 46 R CB -0.307 29.991 30.300 -0.003 0.000 0.851 46 R HN 0.531 nan 8.270 nan 0.000 0.432 47 M N -0.067 119.532 119.600 -0.002 0.000 2.229 47 M HA -0.069 4.399 4.480 -0.021 0.000 0.264 47 M C 2.329 178.629 176.300 -0.001 0.000 1.063 47 M CA 1.597 56.895 55.300 -0.002 0.000 1.114 47 M CB -0.071 32.527 32.600 -0.003 0.000 1.387 47 M HN 0.306 nan 8.290 nan 0.000 0.420 48 A N -0.908 121.911 122.820 -0.001 0.000 2.019 48 A HA -0.096 4.212 4.320 -0.021 0.000 0.219 48 A C 2.205 179.789 177.584 0.000 0.000 1.164 48 A CA 1.810 53.847 52.037 -0.000 0.000 0.644 48 A CB -0.460 18.540 19.000 -0.000 0.000 0.805 48 A HN 0.414 nan 8.150 nan 0.000 0.449 49 S N -1.885 113.815 115.700 0.000 0.000 2.535 49 S HA 0.360 4.817 4.470 -0.021 0.000 0.214 49 S C 1.296 175.896 174.600 0.001 0.000 0.980 49 S CA 0.603 58.804 58.200 0.001 0.000 0.907 49 S CB 0.136 63.337 63.200 0.001 0.000 0.790 49 S HN 1.539 nan 8.310 nan 0.000 0.510 50 G N 1.920 110.721 108.800 0.001 0.000 2.249 50 G HA2 -0.193 3.755 3.960 -0.021 0.000 0.273 50 G HA3 -0.193 3.755 3.960 -0.021 0.000 0.273 50 G C 0.290 175.191 174.900 0.002 0.000 1.036 50 G CA -0.036 45.065 45.100 0.001 0.000 0.824 50 G HN 0.745 nan 8.290 nan 0.000 0.504 51 G N -0.684 108.117 108.800 0.001 0.000 2.467 51 G HA2 0.541 4.488 3.960 -0.021 0.000 0.257 51 G HA3 0.541 4.488 3.960 -0.021 0.000 0.257 51 G C 0.325 175.226 174.900 0.001 0.000 1.227 51 G CA 0.490 45.591 45.100 0.002 0.000 0.835 51 G HN 0.482 nan 8.290 nan 0.000 0.556 52 T N 1.310 115.866 114.554 0.003 0.000 2.869 52 T HA 0.217 4.554 4.350 -0.021 0.000 0.295 52 T C 0.836 175.534 174.700 -0.002 0.000 0.987 52 T CA -0.172 61.930 62.100 0.003 0.000 1.109 52 T CB 0.754 69.628 68.868 0.011 0.000 0.932 52 T HN 0.530 nan 8.240 nan 0.000 0.518 53 R N 2.792 123.285 120.500 -0.011 0.000 2.489 53 R HA 0.146 4.474 4.340 -0.021 0.000 0.287 53 R C -0.074 176.207 176.300 -0.031 0.000 1.053 53 R CA -0.255 55.831 56.100 -0.024 0.000 1.036 53 R CB 0.097 30.374 30.300 -0.037 0.000 0.966 53 R HN 0.603 nan 8.270 nan 0.000 0.432 54 L N 6.222 127.428 121.223 -0.028 0.000 2.796 54 L HA 0.090 4.417 4.340 -0.021 0.000 0.235 54 L C 1.386 178.224 176.870 -0.053 0.000 1.344 54 L CA -0.281 54.546 54.840 -0.022 0.000 1.245 54 L CB 0.622 42.680 42.059 -0.002 0.000 1.556 54 L HN 0.626 nan 8.230 nan 0.000 0.423 55 V N 0.481 120.314 119.914 -0.134 0.000 2.379 55 V HA -0.227 3.880 4.120 -0.021 0.000 0.245 55 V C 2.235 178.196 176.094 -0.221 0.000 1.044 55 V CA 1.650 63.815 62.300 -0.226 0.000 1.036 55 V CB -0.277 31.322 31.823 -0.373 0.000 0.664 55 V HN 0.693 nan 8.190 nan 0.000 0.453 56 H N -0.249 118.825 119.070 0.007 0.000 2.512 56 H HA 0.105 4.650 4.556 -0.019 0.000 0.279 56 H C 2.310 177.643 175.328 0.009 0.000 0.999 56 H CA 1.336 57.389 56.048 0.007 0.000 1.283 56 H CB 0.114 29.880 29.762 0.006 0.000 1.421 56 H HN 0.701 nan 8.280 nan 0.000 0.554 57 S N 0.197 115.957 115.700 0.100 0.000 2.885 57 S HA 0.015 4.472 4.470 -0.021 0.000 0.172 57 S C 2.106 176.730 174.600 0.040 0.000 0.703 57 S CA -0.081 58.158 58.200 0.065 0.000 0.820 57 S CB 0.481 63.715 63.200 0.056 0.000 0.766 57 S HN 0.175 nan 8.310 nan 0.000 0.605 58 R N 1.420 121.936 120.500 0.026 0.000 2.073 58 R HA -0.033 4.295 4.340 -0.021 0.000 0.234 58 R C 2.320 178.633 176.300 0.021 0.000 1.134 58 R CA 1.863 57.976 56.100 0.021 0.000 0.952 58 R CB -0.427 29.882 30.300 0.015 0.000 0.850 58 R HN 0.656 nan 8.270 nan 0.000 0.433 59 E N -0.058 120.146 120.200 0.007 0.000 2.110 59 E HA -0.248 4.090 4.350 -0.021 0.000 0.193 59 E C 1.941 178.553 176.600 0.020 0.000 0.988 59 E CA 1.466 57.868 56.400 0.005 0.000 0.804 59 E CB -0.154 29.532 29.700 -0.024 0.000 0.745 59 E HN 0.262 nan 8.360 nan 0.000 0.458 60 M N 1.758 121.371 119.600 0.023 0.000 2.117 60 M HA -0.199 4.268 4.480 -0.021 0.000 0.262 60 M C 2.099 178.426 176.300 0.045 0.000 1.065 60 M CA 1.773 57.096 55.300 0.039 0.000 1.114 60 M CB -0.106 32.528 32.600 0.056 0.000 1.361 60 M HN -0.071 nan 8.290 nan 0.000 0.408 61 K N -1.071 119.354 120.400 0.041 0.000 2.097 61 K HA -0.094 4.214 4.320 -0.021 0.000 0.206 61 K C 1.456 178.089 176.600 0.055 0.000 1.049 61 K CA 1.954 58.264 56.287 0.039 0.000 0.933 61 K CB -0.863 31.655 32.500 0.029 0.000 0.717 61 K HN 0.257 nan 8.250 nan 0.000 0.442 62 V N 1.725 121.682 119.914 0.072 0.000 2.295 62 V HA -0.230 3.878 4.120 -0.021 0.000 0.246 62 V C 2.420 178.632 176.094 0.197 0.000 1.049 62 V CA 1.905 64.286 62.300 0.136 0.000 1.024 62 V CB -0.433 31.465 31.823 0.126 0.000 0.648 62 V HN 0.342 nan 8.190 nan 0.000 0.447 63 I N -0.066 120.577 120.570 0.122 0.000 2.208 63 I HA -0.291 3.867 4.170 -0.021 0.000 0.245 63 I C 2.551 178.737 176.117 0.116 0.000 1.097 63 I CA 1.820 63.187 61.300 0.111 0.000 1.363 63 I CB -0.447 37.586 38.000 0.056 0.000 1.051 63 I HN 0.394 nan 8.210 nan 0.000 0.413 64 E N 0.292 120.539 120.200 0.079 0.000 2.110 64 E HA -0.251 4.086 4.350 -0.021 0.000 0.193 64 E C 2.257 178.882 176.600 0.043 0.000 0.988 64 E CA 0.886 57.318 56.400 0.053 0.000 0.804 64 E CB -0.103 29.618 29.700 0.035 0.000 0.745 64 E HN 0.343 nan 8.360 nan 0.000 0.458 65 R N -0.016 120.506 120.500 0.037 0.000 2.073 65 R HA -0.169 4.159 4.340 -0.021 0.000 0.234 65 R C 1.766 178.010 176.300 -0.093 0.000 1.134 65 R CA 1.454 57.522 56.100 -0.053 0.000 0.952 65 R CB -0.190 30.045 30.300 -0.108 0.000 0.850 65 R HN 0.199 nan 8.270 nan 0.000 0.433 66 Y N 0.143 120.444 120.300 0.001 0.000 2.509 66 Y HA 0.026 4.575 4.550 -0.001 0.000 0.293 66 Y C 2.307 178.208 175.900 0.002 0.000 1.133 66 Y CA 1.032 59.132 58.100 0.001 0.000 1.283 66 Y CB 0.296 38.756 38.460 0.000 0.000 1.001 66 Y HN 0.096 nan 8.280 nan 0.000 0.555 67 S N -0.142 115.638 115.700 0.133 0.000 2.547 67 S HA -0.206 4.252 4.470 -0.021 0.000 0.235 67 S C 1.858 176.486 174.600 0.047 0.000 0.980 67 S CA 0.924 59.172 58.200 0.079 0.000 0.941 67 S CB -0.296 62.938 63.200 0.058 0.000 0.763 67 S HN 0.575 nan 8.310 nan 0.000 0.532 68 E N 1.560 121.777 120.200 0.028 0.000 2.187 68 E HA -0.198 4.139 4.350 -0.021 0.000 0.199 68 E C 1.217 177.831 176.600 0.022 0.000 1.004 68 E CA 1.092 57.497 56.400 0.009 0.000 0.813 68 E CB -0.222 29.464 29.700 -0.024 0.000 0.736 68 E HN 0.518 nan 8.360 nan 0.000 0.468 69 L N 0.045 121.296 121.223 0.047 0.000 2.627 69 L HA 0.245 4.573 4.340 -0.021 0.000 0.233 69 L C 1.128 178.022 176.870 0.041 0.000 1.144 69 L CA 0.044 54.914 54.840 0.050 0.000 0.892 69 L CB -0.473 41.636 42.059 0.082 0.000 1.039 69 L HN 0.387 nan 8.230 nan 0.000 0.442 70 G N 0.355 109.177 108.800 0.037 0.000 2.660 70 G HA2 -0.220 3.728 3.960 -0.021 0.000 0.215 70 G HA3 -0.220 3.728 3.960 -0.021 0.000 0.215 70 G C -2.181 172.738 174.900 0.033 0.000 1.345 70 G CA -0.406 44.711 45.100 0.030 0.000 0.877 70 G HN 0.027 nan 8.290 nan 0.000 0.549 71 P HA 0.009 nan 4.420 nan 0.000 0.218 71 P C 1.208 178.520 177.300 0.019 0.000 1.148 71 P CA 1.743 64.855 63.100 0.020 0.000 0.822 71 P CB -0.015 31.693 31.700 0.014 0.000 0.784 72 D N -1.088 119.323 120.400 0.019 0.000 2.219 72 D HA -0.052 4.575 4.640 -0.021 0.000 0.205 72 D C 2.204 178.515 176.300 0.018 0.000 0.970 72 D CA 1.309 55.317 54.000 0.013 0.000 0.851 72 D CB -0.889 39.919 40.800 0.012 0.000 0.943 72 D HN 0.165 nan 8.370 nan 0.000 0.488 73 G N 1.070 109.898 108.800 0.047 0.000 2.408 73 G HA2 -0.286 3.661 3.960 -0.021 0.000 0.217 73 G HA3 -0.286 3.661 3.960 -0.021 0.000 0.217 73 G C 1.542 176.483 174.900 0.068 0.000 1.150 73 G CA 0.813 45.969 45.100 0.093 0.000 0.776 73 G HN 0.278 nan 8.290 nan 0.000 0.542 74 K N 0.357 120.786 120.400 0.049 0.000 2.032 74 K HA -0.147 4.161 4.320 -0.021 0.000 0.209 74 K C 1.955 178.544 176.600 -0.018 0.000 1.048 74 K CA 1.767 58.071 56.287 0.027 0.000 0.927 74 K CB -0.201 32.314 32.500 0.025 0.000 0.712 74 K HN 0.110 nan 8.250 nan 0.000 0.441 75 D N 0.792 121.178 120.400 -0.023 0.000 2.144 75 D HA -0.159 4.468 4.640 -0.021 0.000 0.199 75 D C 1.794 178.043 176.300 -0.086 0.000 0.984 75 D CA 0.726 54.700 54.000 -0.042 0.000 0.834 75 D CB -0.196 40.586 40.800 -0.029 0.000 0.955 75 D HN 0.153 nan 8.370 nan 0.000 0.465 76 L N 0.992 122.148 121.223 -0.111 0.000 1.989 76 L HA -0.123 4.205 4.340 -0.021 0.000 0.211 76 L C 2.085 178.741 176.870 -0.357 0.000 1.071 76 L CA 2.006 56.719 54.840 -0.211 0.000 0.749 76 L CB -1.087 40.840 42.059 -0.221 0.000 0.890 76 L HN 0.010 nan 8.230 nan 0.000 0.431 77 A N -0.167 122.407 122.820 -0.411 0.000 1.892 77 A HA -0.253 4.055 4.320 -0.021 0.000 0.218 77 A C 2.305 179.779 177.584 -0.183 0.000 1.188 77 A CA 2.405 54.216 52.037 -0.376 0.000 0.631 77 A CB -1.036 17.894 19.000 -0.117 0.000 0.822 77 A HN 0.552 nan 8.150 nan 0.000 0.447 78 I N -0.454 120.046 120.570 -0.117 0.000 2.163 78 I HA -0.242 3.915 4.170 -0.021 0.000 0.243 78 I C 2.499 178.566 176.117 -0.082 0.000 1.085 78 I CA 1.133 62.388 61.300 -0.076 0.000 1.347 78 I CB -0.294 37.675 38.000 -0.052 0.000 1.044 78 I HN 0.367 nan 8.210 nan 0.000 0.408 79 L N 0.903 122.066 121.223 -0.100 0.000 2.046 79 L HA -0.194 4.133 4.340 -0.021 0.000 0.208 79 L C 2.435 179.249 176.870 -0.093 0.000 1.077 79 L CA 2.041 56.828 54.840 -0.087 0.000 0.747 79 L CB -0.651 41.355 42.059 -0.088 0.000 0.896 79 L HN 0.269 nan 8.230 nan 0.000 0.432 80 L N -0.609 120.531 121.223 -0.138 0.000 2.046 80 L HA -0.266 4.062 4.340 -0.021 0.000 0.208 80 L C 2.689 179.516 176.870 -0.072 0.000 1.077 80 L CA 0.996 55.766 54.840 -0.117 0.000 0.747 80 L CB -0.504 41.450 42.059 -0.176 0.000 0.896 80 L HN 0.270 nan 8.230 nan 0.000 0.432 81 L N -0.655 120.526 121.223 -0.071 0.000 2.046 81 L HA -0.207 4.121 4.340 -0.021 0.000 0.208 81 L C 2.835 179.683 176.870 -0.037 0.000 1.077 81 L CA 1.305 56.119 54.840 -0.043 0.000 0.747 81 L CB -0.484 41.552 42.059 -0.039 0.000 0.896 81 L HN 0.171 nan 8.230 nan 0.000 0.432 82 R N -0.077 120.397 120.500 -0.043 0.000 2.091 82 R HA -0.150 4.178 4.340 -0.021 0.000 0.238 82 R C 2.294 178.576 176.300 -0.030 0.000 1.136 82 R CA 1.216 57.296 56.100 -0.035 0.000 0.959 82 R CB -0.468 29.811 30.300 -0.036 0.000 0.856 82 R HN 0.311 nan 8.270 nan 0.000 0.437 83 L N -0.393 120.810 121.223 -0.033 0.000 2.187 83 L HA -0.120 4.207 4.340 -0.021 0.000 0.213 83 L C 2.319 179.178 176.870 -0.020 0.000 1.100 83 L CA 1.226 56.050 54.840 -0.026 0.000 0.765 83 L CB -0.449 41.592 42.059 -0.029 0.000 0.904 83 L HN 0.377 nan 8.230 nan 0.000 0.437 84 G N -1.001 107.787 108.800 -0.020 0.000 2.650 84 G HA2 -0.120 3.828 3.960 -0.021 0.000 0.214 84 G HA3 -0.120 3.828 3.960 -0.021 0.000 0.214 84 G C 1.643 176.535 174.900 -0.013 0.000 1.136 84 G CA -0.074 45.018 45.100 -0.014 0.000 0.789 84 G HN 0.274 nan 8.290 nan 0.000 0.536 85 R N -0.210 120.281 120.500 -0.016 0.000 2.362 85 R HA 0.317 4.644 4.340 -0.021 0.000 0.227 85 R C 0.908 177.200 176.300 -0.013 0.000 0.905 85 R CA 0.460 56.551 56.100 -0.015 0.000 1.067 85 R CB 0.478 30.767 30.300 -0.018 0.000 1.078 85 R HN 0.335 nan 8.270 nan 0.000 0.516 86 G N 1.587 110.380 108.800 -0.012 0.000 2.692 86 G HA2 -0.208 3.740 3.960 -0.021 0.000 0.686 86 G HA3 -0.208 3.740 3.960 -0.021 0.000 0.686 86 G C -0.930 173.964 174.900 -0.010 0.000 1.243 86 G CA -0.867 44.227 45.100 -0.010 0.000 0.782 86 G HN 0.207 nan 8.290 nan 0.000 0.625 87 R N -0.249 120.245 120.500 -0.009 0.000 2.764 87 R HA 0.635 4.963 4.340 -0.021 0.000 0.270 87 R C -0.314 175.982 176.300 -0.007 0.000 1.014 87 R CA -1.084 55.011 56.100 -0.009 0.000 0.904 87 R CB 1.565 31.859 30.300 -0.009 0.000 1.236 87 R HN 0.472 nan 8.270 nan 0.000 0.466 88 L N 0.581 121.800 121.223 -0.007 0.000 2.343 88 L HA 0.619 4.947 4.340 -0.021 0.000 0.275 88 L C 0.772 177.639 176.870 -0.005 0.000 1.056 88 L CA -0.538 54.299 54.840 -0.005 0.000 0.804 88 L CB 1.534 43.590 42.059 -0.005 0.000 1.203 88 L HN 0.771 nan 8.230 nan 0.000 0.440 89 G N 0.000 108.797 108.800 -0.004 0.000 0.000 89 G HA2 0.000 3.948 3.960 -0.021 0.000 0.000 89 G HA3 0.000 3.948 3.960 -0.021 0.000 0.000 89 G CA 0.000 45.098 45.100 -0.004 0.000 0.000 89 G HN 0.000 nan 8.290 nan 0.000 0.000