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 2w1a_1_D DATA FIRST_RESID 12 DATA SEQUENCE PEIDTLREEI DRLDAEILAL VKRRAEVSKA IGKARMASGG TRLVHSREMK DATA SEQUENCE VIERYSELGP DGKDLAILLL RLGRGRLGH 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 12 P HA 0.000 nan 4.420 nan 0.000 0.216 12 P C 0.000 177.300 177.300 0.001 0.000 1.155 12 P CA 0.000 63.100 63.100 0.001 0.000 0.800 12 P CB 0.000 31.700 31.700 0.000 0.000 0.726 13 E N 0.581 120.781 120.200 0.001 0.000 2.268 13 E HA -0.079 4.271 4.350 -0.000 0.000 0.195 13 E C 1.609 178.209 176.600 0.001 0.000 0.995 13 E CA 1.443 57.843 56.400 0.001 0.000 0.836 13 E CB -0.550 29.151 29.700 0.001 0.000 0.763 13 E HN 0.454 nan 8.360 nan 0.000 0.491 14 I N 1.096 121.666 120.570 0.001 0.000 2.202 14 I HA -0.200 3.970 4.170 -0.000 0.000 0.242 14 I C 1.974 178.091 176.117 0.001 0.000 1.091 14 I CA 1.460 62.761 61.300 0.001 0.000 1.368 14 I CB -0.215 37.785 38.000 0.001 0.000 1.058 14 I HN 0.214 nan 8.210 nan 0.000 0.410 15 D N 0.521 120.922 120.400 0.001 0.000 2.117 15 D HA -0.149 4.491 4.640 -0.000 0.000 0.197 15 D C 2.197 178.497 176.300 0.001 0.000 0.987 15 D CA 1.654 55.654 54.000 0.001 0.000 0.829 15 D CB -0.523 40.278 40.800 0.001 0.000 0.961 15 D HN 0.270 nan 8.370 nan 0.000 0.460 16 T N 1.364 115.918 114.554 0.001 0.000 2.708 16 T HA -0.079 4.271 4.350 -0.000 0.000 0.266 16 T C 2.255 176.956 174.700 0.001 0.000 1.037 16 T CA 0.618 62.719 62.100 0.001 0.000 1.146 16 T CB -0.290 68.579 68.868 0.001 0.000 0.865 16 T HN 0.113 nan 8.240 nan 0.000 0.435 17 L N 0.172 121.396 121.223 0.001 0.000 2.093 17 L HA -0.027 4.313 4.340 -0.000 0.000 0.208 17 L C 2.907 179.778 176.870 0.002 0.000 1.085 17 L CA 1.257 56.098 54.840 0.002 0.000 0.755 17 L CB -0.415 41.645 42.059 0.002 0.000 0.904 17 L HN 0.137 nan 8.230 nan 0.000 0.435 18 R N 0.022 120.523 120.500 0.002 0.000 2.115 18 R HA -0.157 4.183 4.340 -0.000 0.000 0.230 18 R C 2.543 178.844 176.300 0.002 0.000 1.111 18 R CA 1.451 57.551 56.100 0.001 0.000 0.976 18 R CB -0.450 29.851 30.300 0.001 0.000 0.870 18 R HN 0.470 nan 8.270 nan 0.000 0.445 19 E N 1.487 121.688 120.200 0.001 0.000 2.118 19 E HA -0.266 4.084 4.350 -0.000 0.000 0.195 19 E C 1.659 178.260 176.600 0.002 0.000 0.992 19 E CA 1.644 58.045 56.400 0.001 0.000 0.804 19 E CB -0.505 29.196 29.700 0.001 0.000 0.741 19 E HN 0.639 nan 8.360 nan 0.000 0.458 20 E N -0.440 119.761 120.200 0.002 0.000 2.046 20 E HA -0.070 4.279 4.350 -0.000 0.000 0.190 20 E C 2.227 178.829 176.600 0.003 0.000 0.982 20 E CA 0.872 57.273 56.400 0.003 0.000 0.800 20 E CB -0.193 29.509 29.700 0.003 0.000 0.756 20 E HN 0.572 nan 8.360 nan 0.000 0.449 21 I N 1.633 122.205 120.570 0.003 0.000 2.264 21 I HA -0.283 3.887 4.170 -0.000 0.000 0.248 21 I C 1.659 177.777 176.117 0.003 0.000 1.111 21 I CA 1.229 62.532 61.300 0.004 0.000 1.382 21 I CB -0.303 37.698 38.000 0.003 0.000 1.060 21 I HN 0.208 nan 8.210 nan 0.000 0.418 22 D N 0.628 121.029 120.400 0.003 0.000 2.097 22 D HA -0.162 4.478 4.640 -0.000 0.000 0.195 22 D C 2.294 178.595 176.300 0.003 0.000 0.989 22 D CA 1.172 55.173 54.000 0.002 0.000 0.827 22 D CB -0.280 40.521 40.800 0.002 0.000 0.966 22 D HN 0.300 nan 8.370 nan 0.000 0.456 23 R N 0.126 120.628 120.500 0.003 0.000 2.073 23 R HA -0.043 4.297 4.340 -0.000 0.000 0.234 23 R C 2.589 178.892 176.300 0.005 0.000 1.134 23 R CA 0.661 56.763 56.100 0.004 0.000 0.952 23 R CB -0.488 29.814 30.300 0.004 0.000 0.850 23 R HN 0.223 nan 8.270 nan 0.000 0.433 24 L N 0.616 121.842 121.223 0.006 0.000 2.131 24 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 24 L C 1.774 178.649 176.870 0.008 0.000 1.092 24 L CA 1.048 55.893 54.840 0.008 0.000 0.759 24 L CB -0.319 41.745 42.059 0.008 0.000 0.903 24 L HN 0.151 nan 8.230 nan 0.000 0.435 25 D N -0.168 120.236 120.400 0.006 0.000 2.149 25 D HA -0.087 4.553 4.640 -0.000 0.000 0.201 25 D C 2.235 178.538 176.300 0.004 0.000 0.972 25 D CA 1.325 55.328 54.000 0.005 0.000 0.835 25 D CB 0.090 40.891 40.800 0.002 0.000 0.966 25 D HN 0.276 nan 8.370 nan 0.000 0.476 26 A N 0.767 123.590 122.820 0.004 0.000 1.933 26 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 26 A C 2.105 179.693 177.584 0.006 0.000 1.175 26 A CA 1.467 53.506 52.037 0.004 0.000 0.628 26 A CB -0.455 18.547 19.000 0.003 0.000 0.814 26 A HN 0.175 nan 8.150 nan 0.000 0.444 27 E N -0.391 119.813 120.200 0.007 0.000 2.047 27 E HA -0.129 4.221 4.350 -0.000 0.000 0.191 27 E C 1.872 178.479 176.600 0.013 0.000 0.987 27 E CA 1.182 57.587 56.400 0.009 0.000 0.799 27 E CB -0.190 29.516 29.700 0.010 0.000 0.752 27 E HN 0.679 nan 8.360 nan 0.000 0.449 28 I N 0.563 121.141 120.570 0.014 0.000 2.142 28 I HA -0.262 3.908 4.170 -0.000 0.000 0.240 28 I C 2.453 178.578 176.117 0.012 0.000 1.078 28 I CA 0.510 61.820 61.300 0.017 0.000 1.343 28 I CB -0.204 37.806 38.000 0.016 0.000 1.046 28 I HN 0.205 nan 8.210 nan 0.000 0.405 29 L N 1.248 122.475 121.223 0.007 0.000 2.021 29 L HA -0.257 4.083 4.340 -0.000 0.000 0.215 29 L C 2.502 179.375 176.870 0.005 0.000 1.074 29 L CA 2.358 57.199 54.840 0.003 0.000 0.760 29 L CB -0.696 41.364 42.059 0.001 0.000 0.889 29 L HN 0.228 nan 8.230 nan 0.000 0.433 30 A N -0.983 121.841 122.820 0.007 0.000 1.930 30 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 30 A C 2.210 179.800 177.584 0.011 0.000 1.175 30 A CA 1.693 53.734 52.037 0.007 0.000 0.627 30 A CB -0.780 18.224 19.000 0.007 0.000 0.815 30 A HN 0.510 nan 8.150 nan 0.000 0.443 31 L N -0.644 120.588 121.223 0.015 0.000 2.291 31 L HA -0.080 4.260 4.340 -0.000 0.000 0.214 31 L C 2.278 179.161 176.870 0.023 0.000 1.120 31 L CA 0.404 55.257 54.840 0.021 0.000 0.799 31 L CB -0.229 41.847 42.059 0.029 0.000 0.925 31 L HN 0.227 nan 8.230 nan 0.000 0.446 32 V N -0.374 119.550 119.914 0.017 0.000 2.407 32 V HA -0.192 3.928 4.120 -0.000 0.000 0.245 32 V C 2.401 178.499 176.094 0.007 0.000 1.041 32 V CA 1.416 63.723 62.300 0.011 0.000 1.040 32 V CB -0.339 31.484 31.823 -0.000 0.000 0.671 32 V HN 0.370 nan 8.190 nan 0.000 0.455 33 K N 0.002 120.405 120.400 0.005 0.000 2.063 33 K HA -0.233 4.087 4.320 -0.000 0.000 0.208 33 K C 2.378 178.982 176.600 0.007 0.000 1.048 33 K CA 1.618 57.907 56.287 0.004 0.000 0.928 33 K CB -0.223 32.279 32.500 0.003 0.000 0.713 33 K HN 0.150 nan 8.250 nan 0.000 0.442 34 R N 1.495 122.001 120.500 0.010 0.000 2.080 34 R HA -0.102 4.238 4.340 -0.000 0.000 0.236 34 R C 2.158 178.466 176.300 0.014 0.000 1.137 34 R CA 1.624 57.731 56.100 0.011 0.000 0.943 34 R CB -0.340 29.968 30.300 0.013 0.000 0.846 34 R HN 0.057 nan 8.270 nan 0.000 0.431 35 R N -0.462 120.049 120.500 0.018 0.000 2.105 35 R HA -0.134 4.206 4.340 -0.000 0.000 0.239 35 R C 1.951 178.262 176.300 0.018 0.000 1.135 35 R CA 1.638 57.751 56.100 0.023 0.000 0.967 35 R CB -0.362 29.958 30.300 0.034 0.000 0.861 35 R HN 0.357 nan 8.270 nan 0.000 0.442 36 A N 0.834 123.661 122.820 0.012 0.000 1.930 36 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 36 A C 1.846 179.436 177.584 0.009 0.000 1.175 36 A CA 1.456 53.498 52.037 0.008 0.000 0.627 36 A CB -0.305 18.697 19.000 0.003 0.000 0.815 36 A HN 0.467 nan 8.150 nan 0.000 0.443 37 E N -0.349 119.856 120.200 0.008 0.000 2.106 37 E HA -0.104 4.246 4.350 -0.000 0.000 0.192 37 E C 1.933 178.538 176.600 0.009 0.000 0.984 37 E CA 1.248 57.653 56.400 0.008 0.000 0.806 37 E CB -0.219 29.485 29.700 0.007 0.000 0.750 37 E HN 0.416 nan 8.360 nan 0.000 0.458 38 V N 0.705 120.625 119.914 0.011 0.000 2.379 38 V HA -0.231 3.889 4.120 -0.000 0.000 0.245 38 V C 2.390 178.492 176.094 0.013 0.000 1.044 38 V CA 1.751 64.058 62.300 0.012 0.000 1.036 38 V CB -0.416 31.416 31.823 0.014 0.000 0.664 38 V HN 0.249 nan 8.190 nan 0.000 0.453 39 S N -0.321 115.388 115.700 0.015 0.000 2.370 39 S HA -0.274 4.196 4.470 -0.000 0.000 0.226 39 S C 2.085 176.693 174.600 0.014 0.000 1.033 39 S CA 2.000 60.210 58.200 0.016 0.000 1.011 39 S CB -0.215 62.995 63.200 0.017 0.000 0.852 39 S HN 0.617 nan 8.310 nan 0.000 0.457 40 K N 0.760 121.168 120.400 0.012 0.000 2.057 40 K HA -0.000 4.320 4.320 -0.000 0.000 0.207 40 K C 2.400 179.006 176.600 0.011 0.000 1.049 40 K CA 1.281 57.575 56.287 0.011 0.000 0.931 40 K CB -0.410 32.095 32.500 0.010 0.000 0.714 40 K HN 0.434 nan 8.250 nan 0.000 0.440 41 A N 1.101 123.927 122.820 0.010 0.000 1.972 41 A HA -0.125 4.195 4.320 -0.000 0.000 0.219 41 A C 2.073 179.663 177.584 0.010 0.000 1.169 41 A CA 1.229 53.272 52.037 0.009 0.000 0.635 41 A CB -0.560 18.445 19.000 0.008 0.000 0.810 41 A HN 0.192 nan 8.150 nan 0.000 0.446 42 I N -0.484 120.093 120.570 0.011 0.000 2.315 42 I HA -0.156 4.014 4.170 -0.000 0.000 0.248 42 I C 2.659 178.784 176.117 0.012 0.000 1.117 42 I CA 1.045 62.352 61.300 0.012 0.000 1.404 42 I CB -0.525 37.483 38.000 0.013 0.000 1.071 42 I HN 0.382 nan 8.210 nan 0.000 0.419 43 G N 0.676 109.484 108.800 0.013 0.000 2.402 43 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.216 43 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.216 43 G C 1.719 176.627 174.900 0.012 0.000 1.162 43 G CA 0.591 45.700 45.100 0.014 0.000 0.777 43 G HN 0.290 nan 8.290 nan 0.000 0.539 44 K N 0.466 120.872 120.400 0.011 0.000 2.103 44 K HA 0.149 4.469 4.320 -0.000 0.000 0.204 44 K C 2.741 179.346 176.600 0.008 0.000 1.052 44 K CA 1.044 57.337 56.287 0.009 0.000 0.945 44 K CB -0.221 32.284 32.500 0.009 0.000 0.722 44 K HN 0.201 nan 8.250 nan 0.000 0.443 45 A N 1.404 124.229 122.820 0.008 0.000 1.873 45 A HA -0.154 4.166 4.320 -0.000 0.000 0.215 45 A C 2.129 179.718 177.584 0.008 0.000 1.186 45 A CA 1.447 53.489 52.037 0.008 0.000 0.616 45 A CB -0.522 18.483 19.000 0.007 0.000 0.823 45 A HN 0.353 nan 8.150 nan 0.000 0.442 46 R N -1.022 119.483 120.500 0.009 0.000 2.096 46 R HA -0.041 4.299 4.340 -0.000 0.000 0.235 46 R C 2.131 178.436 176.300 0.009 0.000 1.127 46 R CA 1.752 57.858 56.100 0.009 0.000 0.968 46 R CB -0.262 30.045 30.300 0.012 0.000 0.861 46 R HN 0.550 nan 8.270 nan 0.000 0.440 47 M N -0.699 118.906 119.600 0.009 0.000 2.236 47 M HA -0.001 4.479 4.480 -0.000 0.000 0.266 47 M C 2.326 178.630 176.300 0.007 0.000 1.070 47 M CA 1.347 56.651 55.300 0.008 0.000 1.137 47 M CB -0.009 32.596 32.600 0.009 0.000 1.378 47 M HN 0.280 nan 8.290 nan 0.000 0.426 48 A N -0.964 121.860 122.820 0.006 0.000 2.019 48 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 48 A C 2.145 179.732 177.584 0.005 0.000 1.164 48 A CA 1.832 53.872 52.037 0.005 0.000 0.644 48 A CB -0.555 18.448 19.000 0.005 0.000 0.805 48 A HN 0.410 nan 8.150 nan 0.000 0.449 49 S N -1.727 113.976 115.700 0.005 0.000 2.605 49 S HA 0.367 4.837 4.470 -0.000 0.000 0.217 49 S C 1.200 175.803 174.600 0.005 0.000 0.958 49 S CA 1.030 59.233 58.200 0.005 0.000 0.919 49 S CB -0.479 62.724 63.200 0.005 0.000 0.780 49 S HN 1.690 nan 8.310 nan 0.000 0.507 50 G N 0.092 108.895 108.800 0.005 0.000 2.141 50 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.242 50 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.242 50 G C 0.326 175.229 174.900 0.005 0.000 0.982 50 G CA -0.107 44.996 45.100 0.004 0.000 0.662 50 G HN 0.876 nan 8.290 nan 0.000 0.527 51 G N -0.606 108.198 108.800 0.006 0.000 2.531 51 G HA2 0.773 4.732 3.960 -0.000 0.000 0.313 51 G HA3 0.773 4.732 3.960 -0.000 0.000 0.313 51 G C 0.568 175.473 174.900 0.009 0.000 1.238 51 G CA 0.666 45.771 45.100 0.008 0.000 0.994 51 G HN 1.252 nan 8.290 nan 0.000 0.493 52 T N -2.446 112.114 114.554 0.011 0.000 2.788 52 T HA 0.208 4.558 4.350 -0.000 0.000 0.287 52 T C 1.409 176.117 174.700 0.014 0.000 1.007 52 T CA -0.345 61.762 62.100 0.011 0.000 1.005 52 T CB 1.646 70.522 68.868 0.013 0.000 1.012 52 T HN 0.544 nan 8.240 nan 0.000 0.530 53 R N -0.133 120.376 120.500 0.015 0.000 2.062 53 R HA 0.180 4.520 4.340 -0.000 0.000 0.226 53 R C 0.286 176.600 176.300 0.024 0.000 1.125 53 R CA 0.712 56.822 56.100 0.018 0.000 0.966 53 R CB -0.230 30.080 30.300 0.016 0.000 0.861 53 R HN 0.677 nan 8.270 nan 0.000 0.433 54 L N 0.594 121.835 121.223 0.029 0.000 2.333 54 L HA 0.465 4.805 4.340 -0.000 0.000 0.269 54 L C -0.900 176.000 176.870 0.051 0.000 1.010 54 L CA -1.155 53.710 54.840 0.042 0.000 0.818 54 L CB 2.342 44.433 42.059 0.053 0.000 1.306 54 L HN -0.223 nan 8.230 nan 0.000 0.430 55 V N 0.324 120.273 119.914 0.058 0.000 2.380 55 V HA 0.134 4.254 4.120 -0.000 0.000 0.286 55 V C 0.536 176.686 176.094 0.094 0.000 1.015 55 V CA -0.490 61.851 62.300 0.068 0.000 0.834 55 V CB 0.970 32.819 31.823 0.042 0.000 1.009 55 V HN 0.752 nan 8.190 nan 0.000 0.428 56 H N 4.222 123.297 119.070 0.009 0.000 2.319 56 H HA -0.177 4.379 4.556 -0.000 0.000 0.299 56 H C 2.285 177.620 175.328 0.011 0.000 1.092 56 H CA 2.633 58.687 56.048 0.010 0.000 1.302 56 H CB 0.308 30.074 29.762 0.007 0.000 1.373 56 H HN 0.721 nan 8.280 nan 0.000 0.497 57 S N -0.428 115.286 115.700 0.023 0.000 2.399 57 S HA -0.182 4.288 4.470 -0.000 0.000 0.231 57 S C 2.250 176.823 174.600 -0.046 0.000 1.022 57 S CA 1.231 59.409 58.200 -0.036 0.000 0.983 57 S CB -0.189 63.020 63.200 0.015 0.000 0.803 57 S HN 0.342 nan 8.310 nan 0.000 0.480 58 R N 1.789 122.278 120.500 -0.018 0.000 2.090 58 R HA 0.085 4.425 4.340 -0.000 0.000 0.228 58 R C 2.098 178.386 176.300 -0.020 0.000 1.110 58 R CA 1.696 57.790 56.100 -0.011 0.000 0.973 58 R CB -0.724 29.580 30.300 0.007 0.000 0.869 58 R HN 0.621 nan 8.270 nan 0.000 0.440 59 E N -0.310 119.868 120.200 -0.036 0.000 2.153 59 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 59 E C 1.716 178.276 176.600 -0.067 0.000 0.988 59 E CA 1.099 57.475 56.400 -0.040 0.000 0.811 59 E CB -0.069 29.609 29.700 -0.037 0.000 0.746 59 E HN 0.300 nan 8.360 nan 0.000 0.466 60 M N 0.720 120.246 119.600 -0.124 0.000 2.175 60 M HA -0.088 4.392 4.480 -0.000 0.000 0.264 60 M C 1.943 178.216 176.300 -0.044 0.000 1.063 60 M CA 1.296 56.531 55.300 -0.109 0.000 1.119 60 M CB -0.672 31.836 32.600 -0.153 0.000 1.377 60 M HN -0.025 nan 8.290 nan 0.000 0.415 61 K N -0.030 120.350 120.400 -0.032 0.000 2.026 61 K HA -0.099 4.221 4.320 -0.000 0.000 0.208 61 K C 2.061 178.667 176.600 0.011 0.000 1.048 61 K CA 1.240 57.520 56.287 -0.012 0.000 0.929 61 K CB -0.241 32.252 32.500 -0.011 0.000 0.713 61 K HN 0.123 nan 8.250 nan 0.000 0.439 62 V N 1.891 121.823 119.914 0.030 0.000 2.287 62 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 62 V C 2.219 178.404 176.094 0.153 0.000 1.053 62 V CA 1.711 64.066 62.300 0.092 0.000 1.027 62 V CB -0.397 31.479 31.823 0.088 0.000 0.646 62 V HN 0.289 nan 8.190 nan 0.000 0.447 63 I N 0.022 120.642 120.570 0.084 0.000 2.163 63 I HA -0.260 3.910 4.170 -0.000 0.000 0.243 63 I C 2.643 178.817 176.117 0.096 0.000 1.085 63 I CA 1.928 63.279 61.300 0.086 0.000 1.347 63 I CB -0.358 37.656 38.000 0.022 0.000 1.044 63 I HN 0.355 nan 8.210 nan 0.000 0.408 64 E N 1.818 122.046 120.200 0.046 0.000 2.118 64 E HA -0.245 4.105 4.350 -0.000 0.000 0.195 64 E C 2.021 178.631 176.600 0.016 0.000 0.992 64 E CA 1.375 57.789 56.400 0.024 0.000 0.804 64 E CB -0.158 29.543 29.700 0.000 0.000 0.741 64 E HN 0.510 nan 8.360 nan 0.000 0.458 65 R N -1.341 119.157 120.500 -0.002 0.000 2.313 65 R HA 0.014 4.354 4.340 -0.000 0.000 0.199 65 R C 0.659 176.821 176.300 -0.229 0.000 0.958 65 R CA 0.637 56.672 56.100 -0.108 0.000 1.047 65 R CB -0.281 29.925 30.300 -0.156 0.000 0.955 65 R HN 0.165 nan 8.270 nan 0.000 0.481 66 Y N 0.772 121.066 120.300 -0.009 0.000 2.507 66 Y HA 0.169 4.719 4.550 -0.000 0.000 0.254 66 Y C 1.902 177.798 175.900 -0.007 0.000 1.171 66 Y CA 0.015 58.110 58.100 -0.007 0.000 1.238 66 Y CB 0.939 39.395 38.460 -0.007 0.000 1.148 66 Y HN 0.231 nan 8.280 nan 0.000 0.525 67 S N -0.685 115.070 115.700 0.092 0.000 2.442 67 S HA -0.193 4.277 4.470 -0.000 0.000 0.236 67 S C 1.429 176.052 174.600 0.039 0.000 1.007 67 S CA 1.175 59.410 58.200 0.057 0.000 0.965 67 S CB -0.223 62.995 63.200 0.030 0.000 0.773 67 S HN 0.537 nan 8.310 nan 0.000 0.504 68 E N 1.096 121.311 120.200 0.025 0.000 2.338 68 E HA 0.039 4.389 4.350 -0.000 0.000 0.197 68 E C 1.496 178.114 176.600 0.030 0.000 1.007 68 E CA 0.676 57.085 56.400 0.015 0.000 0.849 68 E CB -0.373 29.323 29.700 -0.006 0.000 0.774 68 E HN 0.583 nan 8.360 nan 0.000 0.506 69 L N -0.229 121.029 121.223 0.057 0.000 2.492 69 L HA 0.082 4.422 4.340 -0.000 0.000 0.223 69 L C 1.253 178.147 176.870 0.040 0.000 1.132 69 L CA 0.321 55.196 54.840 0.059 0.000 0.850 69 L CB -0.372 41.743 42.059 0.094 0.000 0.966 69 L HN 0.215 nan 8.230 nan 0.000 0.454 70 G N -0.028 108.793 108.800 0.036 0.000 2.482 70 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.214 70 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.214 70 G C -2.139 172.776 174.900 0.025 0.000 1.271 70 G CA -0.260 44.855 45.100 0.025 0.000 0.944 70 G HN -0.003 nan 8.290 nan 0.000 0.568 71 P HA 0.086 nan 4.420 nan 0.000 0.216 71 P C 1.068 178.374 177.300 0.011 0.000 1.150 71 P CA 1.667 64.775 63.100 0.013 0.000 0.837 71 P CB -0.026 31.679 31.700 0.009 0.000 0.786 72 D N -1.247 119.159 120.400 0.010 0.000 2.347 72 D HA -0.005 4.635 4.640 -0.000 0.000 0.215 72 D C 2.130 178.430 176.300 -0.000 0.000 0.976 72 D CA 0.904 54.905 54.000 0.001 0.000 0.884 72 D CB -0.767 40.032 40.800 -0.001 0.000 0.915 72 D HN 0.134 nan 8.370 nan 0.000 0.526 73 G N 2.033 110.848 108.800 0.026 0.000 2.446 73 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.217 73 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.217 73 G C 1.519 176.435 174.900 0.026 0.000 1.168 73 G CA 1.254 46.390 45.100 0.059 0.000 0.771 73 G HN 0.414 nan 8.290 nan 0.000 0.551 74 K N 0.071 120.484 120.400 0.022 0.000 2.148 74 K HA -0.037 4.283 4.320 -0.000 0.000 0.204 74 K C 1.549 178.129 176.600 -0.034 0.000 1.050 74 K CA 1.553 57.844 56.287 0.006 0.000 0.942 74 K CB -0.162 32.345 32.500 0.012 0.000 0.724 74 K HN 0.101 nan 8.250 nan 0.000 0.446 75 D N 1.119 121.496 120.400 -0.039 0.000 2.234 75 D HA -0.085 4.555 4.640 -0.000 0.000 0.205 75 D C 1.873 178.117 176.300 -0.093 0.000 0.962 75 D CA 0.563 54.532 54.000 -0.051 0.000 0.855 75 D CB -0.043 40.737 40.800 -0.033 0.000 0.951 75 D HN 0.147 nan 8.370 nan 0.000 0.500 76 L N 1.189 122.329 121.223 -0.139 0.000 2.056 76 L HA 0.002 4.342 4.340 -0.000 0.000 0.207 76 L C 2.116 178.772 176.870 -0.358 0.000 1.078 76 L CA 1.583 56.277 54.840 -0.244 0.000 0.749 76 L CB -0.844 41.033 42.059 -0.304 0.000 0.901 76 L HN -0.053 nan 8.230 nan 0.000 0.433 77 A N -0.202 122.388 122.820 -0.382 0.000 1.902 77 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 77 A C 2.312 179.816 177.584 -0.133 0.000 1.181 77 A CA 2.130 53.990 52.037 -0.296 0.000 0.623 77 A CB -0.900 18.059 19.000 -0.068 0.000 0.818 77 A HN 0.506 nan 8.150 nan 0.000 0.443 78 I N -0.749 119.767 120.570 -0.090 0.000 2.286 78 I HA -0.223 3.947 4.170 -0.000 0.000 0.248 78 I C 2.470 178.556 176.117 -0.052 0.000 1.115 78 I CA 1.113 62.384 61.300 -0.049 0.000 1.392 78 I CB -0.156 37.826 38.000 -0.030 0.000 1.065 78 I HN 0.401 nan 8.210 nan 0.000 0.418 79 L N 0.398 121.575 121.223 -0.078 0.000 2.056 79 L HA -0.195 4.145 4.340 -0.000 0.000 0.207 79 L C 2.433 179.261 176.870 -0.070 0.000 1.078 79 L CA 1.349 56.147 54.840 -0.069 0.000 0.749 79 L CB -0.066 41.945 42.059 -0.080 0.000 0.901 79 L HN 0.181 nan 8.230 nan 0.000 0.433 80 L N -0.762 120.400 121.223 -0.102 0.000 2.083 80 L HA -0.252 4.088 4.340 -0.000 0.000 0.209 80 L C 2.473 179.323 176.870 -0.033 0.000 1.083 80 L CA 1.125 55.921 54.840 -0.074 0.000 0.752 80 L CB -0.543 41.453 42.059 -0.103 0.000 0.899 80 L HN 0.307 nan 8.230 nan 0.000 0.433 81 L N -0.585 120.621 121.223 -0.029 0.000 2.083 81 L HA -0.196 4.143 4.340 -0.000 0.000 0.209 81 L C 2.825 179.695 176.870 -0.001 0.000 1.083 81 L CA 1.260 56.097 54.840 -0.005 0.000 0.752 81 L CB -0.432 41.627 42.059 0.000 0.000 0.899 81 L HN 0.191 nan 8.230 nan 0.000 0.433 82 R N -0.134 120.361 120.500 -0.008 0.000 2.092 82 R HA -0.108 4.232 4.340 -0.000 0.000 0.231 82 R C 2.266 178.563 176.300 -0.005 0.000 1.119 82 R CA 1.094 57.193 56.100 -0.002 0.000 0.970 82 R CB -0.318 29.978 30.300 -0.008 0.000 0.864 82 R HN 0.297 nan 8.270 nan 0.000 0.440 83 L N -0.640 120.576 121.223 -0.012 0.000 2.201 83 L HA -0.071 4.269 4.340 -0.000 0.000 0.212 83 L C 2.369 179.238 176.870 -0.002 0.000 1.105 83 L CA 1.239 56.072 54.840 -0.010 0.000 0.775 83 L CB -0.475 41.574 42.059 -0.016 0.000 0.913 83 L HN 0.354 nan 8.230 nan 0.000 0.440 84 G N 0.851 109.652 108.800 0.002 0.000 2.473 84 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.212 84 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.212 84 G C 1.439 176.347 174.900 0.012 0.000 1.211 84 G CA 0.372 45.477 45.100 0.008 0.000 0.813 84 G HN 0.384 nan 8.290 nan 0.000 0.541 85 R N 0.289 120.798 120.500 0.015 0.000 2.393 85 R HA 0.465 4.805 4.340 -0.000 0.000 0.244 85 R C 1.009 177.325 176.300 0.026 0.000 0.920 85 R CA -0.448 55.665 56.100 0.021 0.000 1.076 85 R CB -0.820 29.495 30.300 0.025 0.000 1.119 85 R HN 0.720 nan 8.270 nan 0.000 0.524 86 G N 1.065 109.877 108.800 0.021 0.000 2.782 86 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.228 86 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.228 86 G C -1.026 173.899 174.900 0.042 0.000 1.372 86 G CA -0.398 44.718 45.100 0.026 0.000 0.862 86 G HN 0.369 nan 8.290 nan 0.000 0.547 87 R N -0.925 119.611 120.500 0.060 0.000 2.531 87 R HA 0.507 4.847 4.340 -0.000 0.000 0.273 87 R C 0.250 176.648 176.300 0.163 0.000 1.070 87 R CA -0.773 55.392 56.100 0.109 0.000 1.112 87 R CB 0.429 30.794 30.300 0.109 0.000 1.049 87 R HN 0.350 nan 8.270 nan 0.000 0.508 88 L N 0.977 122.278 121.223 0.130 0.000 2.417 88 L HA 0.177 4.516 4.340 -0.000 0.000 0.268 88 L C 1.390 178.253 176.870 -0.011 0.000 1.158 88 L CA 1.336 56.213 54.840 0.061 0.000 0.819 88 L CB 0.871 42.950 42.059 0.033 0.000 1.112 88 L HN 0.959 nan 8.230 nan 0.000 0.458 89 G N 0.652 109.403 108.800 -0.082 0.000 2.168 89 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.257 89 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.257 89 G C 0.390 175.038 174.900 -0.421 0.000 0.997 89 G CA 0.298 45.265 45.100 -0.220 0.000 0.708 89 G HN 0.648 nan 8.290 nan 0.000 0.520 90 H N 0.000 119.071 119.070 0.001 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 0.001 0.000 1.023 90 H CB 0.000 29.762 29.762 0.001 0.000 1.292 90 H HN 0.000 nan 8.280 nan 0.000 0.496