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 2wdk_1_R DATA FIRST_RESID 19 DATA SEQUENCE KAKVKATLGE FDLRDYRNVE VLKRFLSETG KILPRRRTGL SAKEQRILAK DATA SEQUENCE TIKRARILGL LPFTEKLVRK 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 19 K HA 0.000 nan 4.320 nan 0.000 0.000 19 K C 0.000 176.583 176.600 -0.029 0.000 0.000 19 K CA 0.000 56.273 56.287 -0.022 0.000 0.000 19 K CB 0.000 32.486 32.500 -0.023 0.000 0.000 20 A N 1.651 124.450 122.820 -0.034 0.000 0.895 20 A HA 0.222 4.542 4.320 -0.000 0.000 0.184 20 A C -1.518 176.030 177.584 -0.060 0.000 1.103 20 A CA -0.794 51.217 52.037 -0.044 0.000 0.872 20 A CB -0.183 18.788 19.000 -0.048 0.000 0.421 20 A HN -0.042 nan 8.150 nan 0.000 0.445 21 K N 1.990 122.361 120.400 -0.050 0.000 2.402 21 K HA 0.214 4.534 4.320 -0.000 0.000 0.285 21 K C 1.491 178.033 176.600 -0.097 0.000 1.054 21 K CA 0.018 56.269 56.287 -0.060 0.000 1.001 21 K CB 0.859 33.343 32.500 -0.026 0.000 0.946 21 K HN 0.646 nan 8.250 nan 0.000 0.473 22 V N 2.870 122.676 119.914 -0.180 0.000 2.982 22 V HA -0.253 3.867 4.120 -0.000 0.000 0.265 22 V C 2.225 178.179 176.094 -0.234 0.000 1.122 22 V CA 1.631 63.746 62.300 -0.309 0.000 1.143 22 V CB -0.658 30.792 31.823 -0.622 0.000 0.726 22 V HN 0.652 nan 8.190 nan 0.000 0.507 23 K N 1.931 122.283 120.400 -0.080 0.000 2.057 23 K HA -0.076 4.244 4.320 -0.000 0.000 0.206 23 K C 2.014 178.671 176.600 0.094 0.000 1.050 23 K CA 1.865 58.208 56.287 0.092 0.000 0.935 23 K CB -0.560 32.002 32.500 0.103 0.000 0.715 23 K HN 0.368 nan 8.250 nan 0.000 0.439 24 A N -0.293 122.543 122.820 0.027 0.000 1.970 24 A HA -0.017 4.303 4.320 -0.000 0.000 0.216 24 A C 1.710 179.299 177.584 0.008 0.000 1.170 24 A CA 1.518 53.572 52.037 0.027 0.000 0.645 24 A CB -0.812 18.193 19.000 0.007 0.000 0.816 24 A HN 0.396 nan 8.150 nan 0.000 0.447 25 T N 0.656 115.189 114.554 -0.036 0.000 3.699 25 T HA 0.369 4.719 4.350 -0.000 0.000 0.257 25 T C 0.013 174.684 174.700 -0.049 0.000 1.155 25 T CA 0.662 62.729 62.100 -0.055 0.000 0.987 25 T CB -1.017 67.790 68.868 -0.101 0.000 1.028 25 T HN 0.302 nan 8.240 nan 0.000 0.583 26 L N -1.764 119.458 121.223 -0.001 0.000 2.838 26 L HA 0.657 4.997 4.340 -0.000 0.000 0.266 26 L C 0.501 177.448 176.870 0.128 0.000 1.040 26 L CA -1.302 53.549 54.840 0.017 0.000 0.906 26 L CB 1.579 43.564 42.059 -0.122 0.000 1.501 26 L HN 0.191 nan 8.230 nan 0.000 0.407 27 G N -1.041 107.864 108.800 0.175 0.000 3.175 27 G HA2 0.358 4.318 3.960 -0.000 0.000 0.153 27 G HA3 0.358 4.318 3.960 -0.000 0.000 0.153 27 G C -0.815 174.240 174.900 0.259 0.000 1.216 27 G CA -0.467 44.740 45.100 0.180 0.000 0.943 27 G HN 0.548 nan 8.290 nan 0.000 0.611 28 E N 1.035 121.322 120.200 0.145 0.000 2.168 28 E HA 0.196 4.546 4.350 -0.000 0.000 0.254 28 E C -1.071 175.619 176.600 0.149 0.000 1.228 28 E CA 0.311 56.764 56.400 0.089 0.000 0.956 28 E CB -0.356 29.367 29.700 0.039 0.000 1.031 28 E HN 0.316 nan 8.360 nan 0.000 0.441 29 F N 0.159 120.113 119.950 0.007 0.000 2.540 29 F HA 0.350 4.877 4.527 -0.000 0.000 0.317 29 F C -0.532 175.255 175.800 -0.022 0.000 1.104 29 F CA -1.767 56.230 58.000 -0.005 0.000 0.913 29 F CB 1.226 40.233 39.000 0.010 0.000 1.170 29 F HN -0.050 nan 8.300 nan 0.000 0.450 30 D N 5.643 126.013 120.400 -0.049 0.000 2.435 30 D HA 0.128 4.768 4.640 -0.000 0.000 0.230 30 D C 0.874 177.130 176.300 -0.074 0.000 1.215 30 D CA -0.400 53.520 54.000 -0.133 0.000 0.947 30 D CB 0.503 41.264 40.800 -0.065 0.000 1.048 30 D HN 0.747 nan 8.370 nan 0.000 0.512 31 L N 1.537 122.625 121.223 -0.225 0.000 2.798 31 L HA 0.324 4.664 4.340 -0.000 0.000 0.254 31 L C 1.297 178.138 176.870 -0.048 0.000 1.176 31 L CA -0.011 54.797 54.840 -0.055 0.000 0.991 31 L CB -0.169 41.822 42.059 -0.113 0.000 1.225 31 L HN 0.159 nan 8.230 nan 0.000 0.420 32 R N -0.211 120.261 120.500 -0.047 0.000 2.344 32 R HA 0.135 4.475 4.340 -0.000 0.000 0.209 32 R C 0.245 176.535 176.300 -0.016 0.000 0.886 32 R CA -0.162 55.926 56.100 -0.019 0.000 1.040 32 R CB 0.303 30.584 30.300 -0.032 0.000 1.114 32 R HN 0.393 nan 8.270 nan 0.000 0.547 33 D N 0.418 120.776 120.400 -0.071 0.000 2.317 33 D HA -0.060 4.580 4.640 -0.000 0.000 0.252 33 D C -0.401 175.816 176.300 -0.140 0.000 1.174 33 D CA -0.312 53.567 54.000 -0.202 0.000 0.866 33 D CB 0.651 41.355 40.800 -0.160 0.000 1.127 33 D HN 0.312 nan 8.370 nan 0.000 0.467 34 Y N 2.126 122.422 120.300 -0.007 0.000 2.801 34 Y HA 0.467 5.017 4.550 -0.000 0.000 0.340 34 Y C 1.133 177.031 175.900 -0.004 0.000 1.088 34 Y CA -0.574 57.519 58.100 -0.012 0.000 1.444 34 Y CB 0.122 38.575 38.460 -0.012 0.000 1.251 34 Y HN 0.273 nan 8.280 nan 0.000 0.522 35 R N 0.226 120.684 120.500 -0.072 0.000 2.562 35 R HA 0.059 4.399 4.340 -0.000 0.000 0.191 35 R C 0.229 176.523 176.300 -0.011 0.000 0.835 35 R CA 0.276 56.366 56.100 -0.017 0.000 1.036 35 R CB 0.075 30.319 30.300 -0.093 0.000 1.437 35 R HN 0.332 nan 8.270 nan 0.000 0.654 36 N N 3.968 122.649 118.700 -0.033 0.000 2.950 36 N HA -0.053 4.687 4.740 -0.000 0.000 0.313 36 N C 1.389 176.895 175.510 -0.006 0.000 1.213 36 N CA 0.431 53.472 53.050 -0.015 0.000 1.184 36 N CB -0.193 38.287 38.487 -0.012 0.000 1.454 36 N HN 0.057 nan 8.380 nan 0.000 0.532 37 V N -0.049 119.869 119.914 0.007 0.000 2.248 37 V HA -0.439 3.681 4.120 -0.000 0.000 0.254 37 V C 1.836 177.935 176.094 0.008 0.000 1.050 37 V CA 2.146 64.455 62.300 0.015 0.000 1.063 37 V CB -1.211 30.625 31.823 0.023 0.000 0.688 37 V HN 0.505 nan 8.190 nan 0.000 0.474 38 E N 0.297 120.501 120.200 0.006 0.000 2.324 38 E HA -0.216 4.134 4.350 -0.000 0.000 0.205 38 E C 2.035 178.631 176.600 -0.006 0.000 1.031 38 E CA 1.733 58.134 56.400 0.003 0.000 0.836 38 E CB -0.554 29.144 29.700 -0.002 0.000 0.742 38 E HN 0.701 nan 8.360 nan 0.000 0.491 39 V N 0.714 120.614 119.914 -0.024 0.000 2.231 39 V HA -0.243 3.877 4.120 -0.000 0.000 0.240 39 V C 2.174 178.244 176.094 -0.040 0.000 1.039 39 V CA 1.580 63.835 62.300 -0.075 0.000 0.998 39 V CB -0.524 31.242 31.823 -0.096 0.000 0.639 39 V HN 0.128 nan 8.190 nan 0.000 0.451 40 L N 0.058 121.241 121.223 -0.066 0.000 2.012 40 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 40 L C 2.373 179.311 176.870 0.113 0.000 1.073 40 L CA 1.874 56.660 54.840 -0.090 0.000 0.748 40 L CB -1.170 40.835 42.059 -0.089 0.000 0.891 40 L HN 0.250 nan 8.230 nan 0.000 0.431 41 K N 0.442 120.883 120.400 0.069 0.000 2.227 41 K HA -0.255 4.065 4.320 -0.000 0.000 0.208 41 K C 2.096 178.758 176.600 0.104 0.000 1.045 41 K CA 1.486 57.817 56.287 0.073 0.000 0.931 41 K CB -0.298 32.225 32.500 0.039 0.000 0.721 41 K HN 0.155 nan 8.250 nan 0.000 0.469 42 R N -1.007 119.580 120.500 0.145 0.000 2.325 42 R HA 0.018 4.358 4.340 -0.000 0.000 0.214 42 R C 0.031 176.321 176.300 -0.017 0.000 0.961 42 R CA 0.200 56.328 56.100 0.048 0.000 1.086 42 R CB 0.024 30.303 30.300 -0.035 0.000 1.037 42 R HN 0.124 nan 8.270 nan 0.000 0.493 43 F N -0.662 119.256 119.950 -0.053 0.000 2.724 43 F HA 0.233 4.760 4.527 0.000 0.000 0.310 43 F C 0.081 175.867 175.800 -0.024 0.000 1.107 43 F CA -0.287 57.692 58.000 -0.035 0.000 1.218 43 F CB 0.836 39.822 39.000 -0.025 0.000 1.042 43 F HN -0.101 nan 8.300 nan 0.000 0.540 44 L N 0.735 122.032 121.223 0.124 0.000 2.843 44 L HA 0.267 4.607 4.340 -0.000 0.000 0.234 44 L C 1.168 178.056 176.870 0.031 0.000 1.264 44 L CA -0.340 54.541 54.840 0.068 0.000 1.052 44 L CB -0.644 41.449 42.059 0.055 0.000 1.372 44 L HN 0.296 nan 8.230 nan 0.000 0.466 45 S N 0.864 116.573 115.700 0.015 0.000 3.612 45 S HA -0.330 4.140 4.470 -0.000 0.000 0.540 45 S C 0.808 175.409 174.600 0.002 0.000 1.808 45 S CA 1.569 59.769 58.200 0.001 0.000 3.733 45 S CB -0.212 62.992 63.200 0.006 0.000 1.911 45 S HN 0.629 nan 8.310 nan 0.000 1.007 46 E N 0.947 121.149 120.200 0.004 0.000 2.945 46 E HA 0.248 4.598 4.350 -0.000 0.000 0.196 46 E C 0.480 177.087 176.600 0.012 0.000 0.965 46 E CA 0.691 57.094 56.400 0.006 0.000 1.270 46 E CB 0.912 30.613 29.700 0.000 0.000 1.045 46 E HN 0.852 nan 8.360 nan 0.000 0.474 47 T N -4.082 110.482 114.554 0.016 0.000 3.253 47 T HA 0.389 4.739 4.350 -0.000 0.000 0.299 47 T C 1.266 175.983 174.700 0.028 0.000 0.927 47 T CA 0.306 62.419 62.100 0.021 0.000 0.926 47 T CB 1.152 70.031 68.868 0.018 0.000 1.183 47 T HN 0.145 nan 8.240 nan 0.000 0.557 48 G N 2.167 110.983 108.800 0.026 0.000 2.349 48 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.213 48 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.213 48 G C 0.173 175.080 174.900 0.011 0.000 1.044 48 G CA -0.357 44.759 45.100 0.026 0.000 0.633 48 G HN 0.539 nan 8.290 nan 0.000 0.506 49 K N 0.851 121.259 120.400 0.012 0.000 2.584 49 K HA 0.055 4.375 4.320 -0.000 0.000 0.277 49 K C 0.784 177.393 176.600 0.015 0.000 0.960 49 K CA 0.241 56.534 56.287 0.008 0.000 0.975 49 K CB 0.413 32.920 32.500 0.012 0.000 0.885 49 K HN 0.294 nan 8.250 nan 0.000 0.515 50 I N 3.422 124.001 120.570 0.016 0.000 2.410 50 I HA 0.068 4.238 4.170 -0.000 0.000 0.288 50 I C 0.336 176.488 176.117 0.059 0.000 1.106 50 I CA -0.704 60.620 61.300 0.040 0.000 1.389 50 I CB -1.362 36.650 38.000 0.021 0.000 1.561 50 I HN 0.445 nan 8.210 nan 0.000 0.605 51 L N 5.656 126.910 121.223 0.051 0.000 4.017 51 L HA -0.199 4.141 4.340 -0.000 0.000 0.482 51 L C -1.317 175.581 176.870 0.047 0.000 1.045 51 L CA -0.227 54.634 54.840 0.034 0.000 0.650 51 L CB -0.626 41.438 42.059 0.009 0.000 0.973 51 L HN 0.287 nan 8.230 nan 0.000 0.913 52 P HA -0.126 nan 4.420 nan 0.000 0.273 52 P C 0.376 177.701 177.300 0.041 0.000 1.248 52 P CA -0.015 63.104 63.100 0.032 0.000 0.817 52 P CB 0.459 32.170 31.700 0.018 0.000 0.995 53 R N -0.069 120.457 120.500 0.042 0.000 2.236 53 R HA -0.012 4.328 4.340 -0.000 0.000 0.208 53 R C 2.261 178.578 176.300 0.028 0.000 1.036 53 R CA 0.746 56.876 56.100 0.049 0.000 1.001 53 R CB -0.187 30.141 30.300 0.048 0.000 0.896 53 R HN 0.338 nan 8.270 nan 0.000 0.464 54 R N -0.421 120.088 120.500 0.015 0.000 2.377 54 R HA -0.020 4.320 4.340 -0.000 0.000 0.207 54 R C 1.197 177.492 176.300 -0.008 0.000 1.075 54 R CA 0.634 56.737 56.100 0.004 0.000 1.035 54 R CB 0.137 30.438 30.300 0.002 0.000 0.857 54 R HN 0.078 nan 8.270 nan 0.000 0.475 55 R N -1.263 119.229 120.500 -0.015 0.000 2.444 55 R HA 0.039 4.379 4.340 -0.000 0.000 0.201 55 R C 1.792 178.043 176.300 -0.082 0.000 0.861 55 R CA 1.196 57.267 56.100 -0.048 0.000 1.034 55 R CB -0.111 30.155 30.300 -0.055 0.000 1.347 55 R HN 0.218 nan 8.270 nan 0.000 0.659 56 T N -1.597 112.929 114.554 -0.047 0.000 3.129 56 T HA 0.100 4.450 4.350 -0.000 0.000 0.251 56 T C 1.325 176.055 174.700 0.049 0.000 1.117 56 T CA 0.591 62.661 62.100 -0.050 0.000 1.034 56 T CB 0.029 68.984 68.868 0.146 0.000 0.968 56 T HN 0.356 nan 8.240 nan 0.000 0.526 57 G N 1.488 110.306 108.800 0.030 0.000 2.468 57 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.311 57 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.311 57 G C 0.077 175.025 174.900 0.080 0.000 0.942 57 G CA 0.856 45.983 45.100 0.044 0.000 0.893 57 G HN 0.603 nan 8.290 nan 0.000 0.513 58 L N -0.752 120.539 121.223 0.114 0.000 2.642 58 L HA 0.693 5.033 4.340 -0.000 0.000 0.229 58 L C 1.217 178.130 176.870 0.072 0.000 1.179 58 L CA 0.086 54.999 54.840 0.121 0.000 0.834 58 L CB 0.784 42.944 42.059 0.168 0.000 1.515 58 L HN 0.195 nan 8.230 nan 0.000 0.512 59 S N -1.319 114.414 115.700 0.055 0.000 2.745 59 S HA 0.580 5.050 4.470 -0.000 0.000 0.292 59 S C 0.934 175.552 174.600 0.029 0.000 1.133 59 S CA -0.052 58.168 58.200 0.033 0.000 0.998 59 S CB 1.405 64.616 63.200 0.019 0.000 1.087 59 S HN 0.617 nan 8.310 nan 0.000 0.551 60 A N 2.100 124.932 122.820 0.020 0.000 1.883 60 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 60 A C 2.083 179.675 177.584 0.013 0.000 1.186 60 A CA 2.121 54.167 52.037 0.016 0.000 0.624 60 A CB -0.953 18.054 19.000 0.011 0.000 0.822 60 A HN 0.899 nan 8.150 nan 0.000 0.444 61 K N -0.338 120.066 120.400 0.007 0.000 2.057 61 K HA -0.187 4.133 4.320 -0.000 0.000 0.207 61 K C 1.911 178.510 176.600 -0.002 0.000 1.049 61 K CA 1.704 57.990 56.287 -0.000 0.000 0.931 61 K CB -0.157 32.340 32.500 -0.006 0.000 0.714 61 K HN 0.648 nan 8.250 nan 0.000 0.440 62 E N 0.204 120.406 120.200 0.004 0.000 2.028 62 E HA -0.222 4.128 4.350 -0.000 0.000 0.190 62 E C 2.114 178.725 176.600 0.019 0.000 0.984 62 E CA 1.070 57.472 56.400 0.004 0.000 0.800 62 E CB -0.066 29.646 29.700 0.020 0.000 0.758 62 E HN 0.209 nan 8.360 nan 0.000 0.448 63 Q N 1.185 121.009 119.800 0.040 0.000 2.197 63 Q HA -0.188 4.152 4.340 -0.000 0.000 0.207 63 Q C 1.809 177.824 176.000 0.024 0.000 0.984 63 Q CA 1.604 57.437 55.803 0.050 0.000 0.869 63 Q CB 0.066 28.836 28.738 0.054 0.000 0.906 63 Q HN 0.137 nan 8.270 nan 0.000 0.426 64 R N -0.161 120.346 120.500 0.011 0.000 2.065 64 R HA -0.027 4.313 4.340 -0.000 0.000 0.224 64 R C 2.438 178.735 176.300 -0.006 0.000 1.161 64 R CA 1.599 57.700 56.100 0.002 0.000 0.923 64 R CB -0.896 29.405 30.300 0.000 0.000 0.822 64 R HN 0.450 nan 8.270 nan 0.000 0.437 65 I N 0.920 121.484 120.570 -0.010 0.000 2.462 65 I HA -0.281 3.889 4.170 -0.000 0.000 0.259 65 I C 2.342 178.447 176.117 -0.020 0.000 1.156 65 I CA 1.107 62.398 61.300 -0.015 0.000 1.417 65 I CB -0.679 37.307 38.000 -0.023 0.000 1.088 65 I HN 0.122 nan 8.210 nan 0.000 0.442 66 L N 2.318 123.524 121.223 -0.027 0.000 1.971 66 L HA 0.056 4.396 4.340 -0.000 0.000 0.208 66 L C 2.803 179.646 176.870 -0.045 0.000 1.083 66 L CA 2.247 57.055 54.840 -0.054 0.000 0.753 66 L CB -1.180 40.834 42.059 -0.075 0.000 0.893 66 L HN 0.175 nan 8.230 nan 0.000 0.436 67 A N -0.561 122.242 122.820 -0.029 0.000 2.023 67 A HA -0.332 3.988 4.320 -0.000 0.000 0.223 67 A C 2.235 179.798 177.584 -0.036 0.000 1.180 67 A CA 2.420 54.440 52.037 -0.028 0.000 0.659 67 A CB -0.733 18.259 19.000 -0.014 0.000 0.817 67 A HN 0.526 nan 8.150 nan 0.000 0.466 68 K N -0.564 119.821 120.400 -0.025 0.000 2.025 68 K HA -0.079 4.241 4.320 -0.000 0.000 0.207 68 K C 2.354 178.944 176.600 -0.018 0.000 1.049 68 K CA 1.942 58.215 56.287 -0.023 0.000 0.933 68 K CB -0.936 31.556 32.500 -0.013 0.000 0.714 68 K HN 0.739 nan 8.250 nan 0.000 0.438 69 T N -0.409 114.148 114.554 0.006 0.000 2.821 69 T HA -0.074 4.276 4.350 -0.000 0.000 0.267 69 T C 1.852 176.566 174.700 0.023 0.000 1.046 69 T CA 0.833 62.965 62.100 0.055 0.000 1.139 69 T CB -0.264 68.655 68.868 0.085 0.000 0.871 69 T HN -0.076 nan 8.240 nan 0.000 0.454 70 I N 2.050 122.605 120.570 -0.024 0.000 2.151 70 I HA -0.159 4.011 4.170 -0.000 0.000 0.243 70 I C 2.539 178.610 176.117 -0.077 0.000 1.080 70 I CA 1.614 62.886 61.300 -0.047 0.000 1.339 70 I CB -0.864 37.099 38.000 -0.061 0.000 1.039 70 I HN 0.381 nan 8.210 nan 0.000 0.409 71 K N 0.251 120.596 120.400 -0.092 0.000 2.002 71 K HA -0.151 4.169 4.320 -0.000 0.000 0.209 71 K C 2.207 178.750 176.600 -0.095 0.000 1.048 71 K CA 1.245 57.452 56.287 -0.135 0.000 0.930 71 K CB -0.218 32.218 32.500 -0.107 0.000 0.714 71 K HN 0.222 nan 8.250 nan 0.000 0.438 72 R N 0.445 120.899 120.500 -0.075 0.000 2.113 72 R HA -0.209 4.131 4.340 -0.000 0.000 0.244 72 R C 2.420 178.679 176.300 -0.069 0.000 1.142 72 R CA 1.679 57.711 56.100 -0.114 0.000 0.953 72 R CB -0.569 29.599 30.300 -0.220 0.000 0.860 72 R HN 0.253 nan 8.270 nan 0.000 0.438 73 A N 0.967 123.790 122.820 0.004 0.000 1.933 73 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 73 A C 2.113 179.732 177.584 0.058 0.000 1.175 73 A CA 1.333 53.409 52.037 0.065 0.000 0.628 73 A CB -0.415 18.638 19.000 0.088 0.000 0.814 73 A HN 0.244 nan 8.150 nan 0.000 0.444 74 R N -0.658 119.851 120.500 0.014 0.000 2.091 74 R HA -0.083 4.257 4.340 -0.000 0.000 0.238 74 R C 1.949 178.429 176.300 0.300 0.000 1.136 74 R CA 1.663 57.805 56.100 0.070 0.000 0.959 74 R CB -0.456 29.640 30.300 -0.340 0.000 0.856 74 R HN 0.582 nan 8.270 nan 0.000 0.437 75 I N 0.580 121.264 120.570 0.191 0.000 2.361 75 I HA -0.232 3.938 4.170 -0.000 0.000 0.251 75 I C 1.160 177.340 176.117 0.104 0.000 1.133 75 I CA 0.783 62.191 61.300 0.179 0.000 1.413 75 I CB 0.015 38.058 38.000 0.072 0.000 1.073 75 I HN 0.168 nan 8.210 nan 0.000 0.424 76 L N 0.696 121.965 121.223 0.077 0.000 2.645 76 L HA 0.189 4.529 4.340 -0.000 0.000 0.234 76 L C 1.499 178.416 176.870 0.078 0.000 1.165 76 L CA 0.611 55.488 54.840 0.061 0.000 0.944 76 L CB -1.367 40.728 42.059 0.061 0.000 1.149 76 L HN 0.417 nan 8.230 nan 0.000 0.446 77 G N 0.319 109.183 108.800 0.108 0.000 2.296 77 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.282 77 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.282 77 G C 1.078 176.031 174.900 0.088 0.000 1.014 77 G CA 0.861 46.021 45.100 0.101 0.000 0.812 77 G HN 0.458 nan 8.290 nan 0.000 0.508 78 L N -1.635 119.643 121.223 0.092 0.000 2.286 78 L HA 0.386 4.726 4.340 -0.000 0.000 0.203 78 L C 1.523 178.435 176.870 0.070 0.000 1.068 78 L CA 0.399 55.283 54.840 0.074 0.000 0.811 78 L CB -0.019 42.086 42.059 0.076 0.000 0.989 78 L HN 0.169 nan 8.230 nan 0.000 0.467 79 L N 0.779 122.047 121.223 0.074 0.000 2.307 79 L HA 0.389 4.729 4.340 -0.000 0.000 0.284 79 L C -2.292 174.632 176.870 0.090 0.000 1.023 79 L CA -2.016 52.858 54.840 0.056 0.000 0.810 79 L CB 1.357 43.428 42.059 0.018 0.000 1.231 79 L HN -0.246 nan 8.230 nan 0.000 0.423 80 P HA 0.005 nan 4.420 nan 0.000 0.266 80 P C 0.063 177.458 177.300 0.159 0.000 1.195 80 P CA 0.041 63.225 63.100 0.140 0.000 0.768 80 P CB 0.432 32.187 31.700 0.092 0.000 0.838 81 F N 0.419 120.376 119.950 0.012 0.000 2.615 81 F HA 0.086 4.613 4.527 -0.000 0.000 0.297 81 F C 1.593 177.400 175.800 0.012 0.000 1.124 81 F CA 1.161 59.168 58.000 0.011 0.000 1.451 81 F CB 0.300 39.304 39.000 0.007 0.000 1.103 81 F HN 0.302 nan 8.300 nan 0.000 0.569 82 T N -0.988 113.677 114.554 0.186 0.000 2.684 82 T HA 0.439 4.789 4.350 -0.000 0.000 0.294 82 T C -2.183 172.564 174.700 0.077 0.000 1.783 82 T CA -0.344 61.820 62.100 0.107 0.000 0.963 82 T CB 0.977 69.909 68.868 0.107 0.000 2.009 82 T HN 0.199 nan 8.240 nan 0.000 0.448 83 E N 0.815 121.047 120.200 0.055 0.000 3.566 83 E HA 0.240 4.590 4.350 -0.000 0.000 0.329 83 E C -1.735 174.883 176.600 0.029 0.000 1.136 83 E CA -1.128 55.295 56.400 0.039 0.000 0.896 83 E CB 0.054 29.776 29.700 0.037 0.000 1.144 83 E HN 0.373 nan 8.360 nan 0.000 0.514 84 K N 1.821 122.235 120.400 0.023 0.000 2.202 84 K HA 0.364 4.684 4.320 -0.000 0.000 0.264 84 K C 0.237 176.846 176.600 0.014 0.000 1.010 84 K CA -0.751 55.547 56.287 0.018 0.000 0.940 84 K CB 0.670 33.179 32.500 0.015 0.000 0.983 84 K HN 0.533 nan 8.250 nan 0.000 0.475 85 L N 1.171 122.401 121.223 0.012 0.000 2.479 85 L HA 0.218 4.558 4.340 -0.000 0.000 0.248 85 L C -0.632 176.242 176.870 0.007 0.000 1.205 85 L CA -0.201 54.644 54.840 0.009 0.000 0.817 85 L CB 0.958 43.022 42.059 0.007 0.000 1.162 85 L HN 0.352 nan 8.230 nan 0.000 0.486 86 V N 2.011 121.928 119.914 0.005 0.000 2.715 86 V HA 0.573 4.693 4.120 -0.000 0.000 0.310 86 V C -0.742 175.354 176.094 0.003 0.000 1.054 86 V CA -1.149 61.153 62.300 0.004 0.000 0.928 86 V CB 1.368 33.193 31.823 0.003 0.000 1.007 86 V HN 0.867 nan 8.190 nan 0.000 0.437 87 R N 1.658 122.160 120.500 0.002 0.000 2.205 87 R HA -0.181 4.159 4.340 -0.000 0.000 0.308 87 R C -1.088 175.213 176.300 0.001 0.000 1.114 87 R CA 0.771 56.872 56.100 0.002 0.000 1.049 87 R CB -1.312 28.989 30.300 0.001 0.000 2.891 87 R HN 0.842 nan 8.270 nan 0.000 0.511 88 K N 0.000 120.401 120.400 0.002 0.000 2.780 88 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 88 K CA 0.000 56.288 56.287 0.002 0.000 0.838 88 K CB 0.000 32.502 32.500 0.002 0.000 1.064 88 K HN 0.000 nan 8.250 nan 0.000 0.543