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 2wj7_1_C DATA FIRST_RESID 3 DATA SEQUENCE MEMRLEKDRF SVNLDVKHFS PEELKVKVLG DVIEVHGKHE ERQDEHGFIS DATA SEQUENCE REFHRKYRIP ADVDPLTITS SLSSDGVLTV NGPRK 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 3 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.318 176.300 0.030 0.000 1.140 3 M CA 0.000 55.319 55.300 0.032 0.000 0.988 3 M CB 0.000 32.614 32.600 0.023 0.000 1.302 4 E N 0.846 121.056 120.200 0.018 0.000 2.565 4 E HA 0.385 4.735 4.350 -0.000 0.000 0.268 4 E C -0.139 176.466 176.600 0.008 0.000 1.000 4 E CA 0.840 57.248 56.400 0.012 0.000 0.964 4 E CB -0.156 29.548 29.700 0.007 0.000 0.955 4 E HN 1.564 nan 8.360 nan 0.000 0.459 5 M N -1.074 118.531 119.600 0.009 0.000 2.371 5 M HA 0.775 5.255 4.480 -0.000 0.000 0.287 5 M C -0.515 175.796 176.300 0.019 0.000 1.149 5 M CA -0.603 54.702 55.300 0.009 0.000 0.929 5 M CB 2.075 34.676 32.600 0.002 0.000 1.683 5 M HN 0.740 nan 8.290 nan 0.000 0.470 6 R N 2.485 123.003 120.500 0.030 0.000 2.589 6 R HA 0.942 5.282 4.340 -0.000 0.000 0.293 6 R C -2.044 174.297 176.300 0.069 0.000 0.963 6 R CA -0.693 55.427 56.100 0.033 0.000 0.905 6 R CB 1.615 31.923 30.300 0.014 0.000 1.144 6 R HN 0.847 nan 8.270 nan 0.000 0.459 7 L N 2.199 123.457 121.223 0.058 0.000 2.491 7 L HA 0.461 4.801 4.340 -0.000 0.000 0.267 7 L C -0.685 176.216 176.870 0.053 0.000 0.971 7 L CA -0.322 54.566 54.840 0.080 0.000 0.857 7 L CB 1.927 44.018 42.059 0.054 0.000 1.226 7 L HN 0.935 nan 8.230 nan 0.000 0.408 8 E N 3.303 123.537 120.200 0.056 0.000 2.334 8 E HA 0.378 4.727 4.350 -0.000 0.000 0.256 8 E C -0.065 176.558 176.600 0.038 0.000 0.958 8 E CA -0.799 55.621 56.400 0.034 0.000 0.821 8 E CB 0.977 30.690 29.700 0.022 0.000 1.269 8 E HN 0.500 nan 8.360 nan 0.000 0.413 9 K N 0.336 120.751 120.400 0.026 0.000 2.103 9 K HA -0.138 4.182 4.320 -0.000 0.000 0.207 9 K C 0.689 177.309 176.600 0.033 0.000 1.048 9 K CA 1.570 57.873 56.287 0.026 0.000 0.930 9 K CB -0.006 32.504 32.500 0.017 0.000 0.716 9 K HN 0.290 nan 8.250 nan 0.000 0.444 10 D N -0.086 120.329 120.400 0.026 0.000 2.392 10 D HA 0.023 4.663 4.640 -0.000 0.000 0.206 10 D C 0.114 176.425 176.300 0.020 0.000 1.046 10 D CA 0.241 54.254 54.000 0.021 0.000 0.865 10 D CB 0.572 41.375 40.800 0.006 0.000 0.969 10 D HN -0.015 nan 8.370 nan 0.000 0.509 11 R N -0.172 120.343 120.500 0.025 0.000 2.707 11 R HA 0.609 4.949 4.340 -0.000 0.000 0.272 11 R C -0.817 175.518 176.300 0.058 0.000 1.011 11 R CA -1.046 55.042 56.100 -0.020 0.000 0.893 11 R CB 0.501 30.756 30.300 -0.076 0.000 1.233 11 R HN 0.143 nan 8.270 nan 0.000 0.464 12 F N -1.411 118.522 119.950 -0.029 0.000 2.618 12 F HA 0.956 5.483 4.527 0.000 0.000 0.332 12 F C -0.054 175.715 175.800 -0.052 0.000 1.061 12 F CA -1.188 56.787 58.000 -0.041 0.000 0.974 12 F CB 2.435 41.407 39.000 -0.048 0.000 1.310 12 F HN 0.655 nan 8.300 nan 0.000 0.491 13 S N 1.055 116.845 115.700 0.150 0.000 2.584 13 S HA 0.664 5.134 4.470 -0.000 0.000 0.280 13 S C -2.240 172.394 174.600 0.057 0.000 1.162 13 S CA -0.537 57.657 58.200 -0.009 0.000 0.951 13 S CB 1.282 64.455 63.200 -0.046 0.000 1.108 13 S HN 0.797 nan 8.310 nan 0.000 0.464 14 V N 5.688 125.603 119.914 0.003 0.000 2.525 14 V HA 0.541 4.661 4.120 -0.000 0.000 0.299 14 V C -0.434 175.636 176.094 -0.041 0.000 1.034 14 V CA -0.807 61.450 62.300 -0.072 0.000 0.863 14 V CB 1.885 33.536 31.823 -0.287 0.000 0.999 14 V HN 0.898 nan 8.190 nan 0.000 0.423 15 N N 4.228 122.921 118.700 -0.012 0.000 2.361 15 N HA 0.774 5.514 4.740 -0.000 0.000 0.302 15 N C -1.586 173.949 175.510 0.041 0.000 1.074 15 N CA -0.629 52.430 53.050 0.015 0.000 0.850 15 N CB 2.575 41.067 38.487 0.009 0.000 1.228 15 N HN 0.312 nan 8.380 nan 0.000 0.491 16 L N 1.050 122.306 121.223 0.054 0.000 2.388 16 L HA 0.269 4.609 4.340 -0.000 0.000 0.264 16 L C -0.418 176.477 176.870 0.041 0.000 0.998 16 L CA -0.633 54.239 54.840 0.054 0.000 0.817 16 L CB 1.711 43.820 42.059 0.082 0.000 1.338 16 L HN 0.469 nan 8.230 nan 0.000 0.414 17 D N 1.095 121.506 120.400 0.019 0.000 2.380 17 D HA 0.391 5.030 4.640 -0.000 0.000 0.230 17 D C 0.141 176.480 176.300 0.065 0.000 1.154 17 D CA -0.165 53.848 54.000 0.022 0.000 0.859 17 D CB 0.980 41.779 40.800 -0.002 0.000 1.045 17 D HN 0.297 nan 8.370 nan 0.000 0.495 18 V N 2.032 122.023 119.914 0.129 0.000 2.915 18 V HA 0.183 4.302 4.120 -0.000 0.000 0.364 18 V C 1.543 177.818 176.094 0.303 0.000 1.354 18 V CA -0.419 62.069 62.300 0.314 0.000 1.213 18 V CB -0.266 31.728 31.823 0.286 0.000 1.268 18 V HN 0.530 nan 8.190 nan 0.000 0.557 19 K N -0.305 120.132 120.400 0.062 0.000 2.360 19 K HA -0.149 4.171 4.320 -0.000 0.000 0.201 19 K C 1.298 177.821 176.600 -0.128 0.000 1.046 19 K CA 1.987 58.232 56.287 -0.070 0.000 0.945 19 K CB -0.529 31.860 32.500 -0.185 0.000 0.750 19 K HN 0.682 nan 8.250 nan 0.000 0.464 20 H N -0.887 118.198 119.070 0.025 0.000 2.539 20 H HA 0.193 4.749 4.556 -0.000 0.000 0.269 20 H C -0.515 174.558 175.328 -0.424 0.000 0.980 20 H CA -0.335 55.571 56.048 -0.236 0.000 1.152 20 H CB 0.174 29.710 29.762 -0.377 0.000 1.407 20 H HN 0.041 nan 8.280 nan 0.000 0.564 21 F N 0.901 120.966 119.950 0.191 0.000 2.469 21 F HA 0.281 4.808 4.527 -0.001 0.000 0.332 21 F C 0.525 176.367 175.800 0.069 0.000 1.103 21 F CA -1.250 56.839 58.000 0.149 0.000 0.979 21 F CB 1.383 40.495 39.000 0.187 0.000 1.137 21 F HN -0.090 nan 8.300 nan 0.000 0.463 22 S N 2.046 117.859 115.700 0.187 0.000 2.632 22 S HA 0.415 4.884 4.470 -0.000 0.000 0.271 22 S C -2.201 172.476 174.600 0.128 0.000 1.260 22 S CA -1.289 56.978 58.200 0.113 0.000 1.010 22 S CB 1.718 64.950 63.200 0.053 0.000 0.965 22 S HN 0.355 nan 8.310 nan 0.000 0.534 23 P HA -0.128 nan 4.420 nan 0.000 0.218 23 P C 1.390 178.724 177.300 0.058 0.000 1.148 23 P CA 1.045 64.187 63.100 0.070 0.000 0.822 23 P CB -0.037 31.693 31.700 0.050 0.000 0.784 24 E N 0.533 120.766 120.200 0.056 0.000 2.265 24 E HA -0.193 4.156 4.350 -0.000 0.000 0.196 24 E C 1.150 177.784 176.600 0.056 0.000 0.996 24 E CA 1.212 57.641 56.400 0.048 0.000 0.832 24 E CB -0.942 28.784 29.700 0.043 0.000 0.756 24 E HN 0.414 nan 8.360 nan 0.000 0.491 25 E N 0.345 120.597 120.200 0.087 0.000 2.489 25 E HA 0.205 4.554 4.350 -0.000 0.000 0.193 25 E C 0.050 176.650 176.600 0.000 0.000 1.057 25 E CA -0.099 56.367 56.400 0.109 0.000 0.866 25 E CB 0.264 30.120 29.700 0.261 0.000 0.916 25 E HN 0.181 nan 8.360 nan 0.000 0.500 26 L N 0.707 121.918 121.223 -0.019 0.000 2.342 26 L HA 0.445 4.785 4.340 -0.000 0.000 0.271 26 L C -0.561 176.277 176.870 -0.053 0.000 1.008 26 L CA -1.014 53.764 54.840 -0.103 0.000 0.818 26 L CB 1.792 43.830 42.059 -0.035 0.000 1.296 26 L HN -0.255 nan 8.230 nan 0.000 0.427 27 K N 0.823 121.183 120.400 -0.067 0.000 2.535 27 K HA 0.725 5.044 4.320 -0.000 0.000 0.250 27 K C -1.206 175.402 176.600 0.013 0.000 0.948 27 K CA -0.793 55.487 56.287 -0.011 0.000 0.796 27 K CB 1.329 33.828 32.500 -0.002 0.000 1.216 27 K HN 0.273 nan 8.250 nan 0.000 0.432 28 V N 1.852 121.789 119.914 0.038 0.000 2.394 28 V HA 0.632 4.751 4.120 -0.000 0.000 0.282 28 V C -0.384 175.748 176.094 0.063 0.000 1.031 28 V CA -0.813 61.529 62.300 0.071 0.000 0.881 28 V CB 1.499 33.370 31.823 0.081 0.000 0.982 28 V HN 0.791 nan 8.190 nan 0.000 0.451 29 K N 3.048 123.495 120.400 0.078 0.000 2.397 29 K HA 0.580 4.900 4.320 -0.000 0.000 0.253 29 K C -0.789 175.859 176.600 0.081 0.000 0.932 29 K CA -0.641 55.685 56.287 0.065 0.000 0.795 29 K CB 2.328 34.859 32.500 0.052 0.000 1.159 29 K HN 0.468 nan 8.250 nan 0.000 0.424 30 V N 2.612 122.568 119.914 0.070 0.000 2.368 30 V HA 0.434 4.553 4.120 -0.000 0.000 0.266 30 V C 0.398 176.524 176.094 0.054 0.000 1.045 30 V CA -0.394 61.949 62.300 0.072 0.000 0.899 30 V CB 0.695 32.560 31.823 0.071 0.000 1.006 30 V HN 0.779 nan 8.190 nan 0.000 0.470 31 L N 4.768 126.023 121.223 0.053 0.000 2.371 31 L HA 0.896 5.236 4.340 -0.000 0.000 0.262 31 L C 1.066 177.955 176.870 0.032 0.000 1.054 31 L CA 0.347 55.210 54.840 0.038 0.000 0.924 31 L CB -0.260 41.821 42.059 0.037 0.000 1.295 31 L HN 1.136 nan 8.230 nan 0.000 0.441 32 G N 2.190 111.007 108.800 0.029 0.000 2.536 32 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.277 32 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.277 32 G C 0.549 175.464 174.900 0.025 0.000 1.155 32 G CA 0.991 46.105 45.100 0.023 0.000 0.960 32 G HN 1.453 nan 8.290 nan 0.000 0.544 33 D N 0.340 120.751 120.400 0.017 0.000 2.587 33 D HA 0.471 5.111 4.640 -0.000 0.000 0.233 33 D C -0.070 176.240 176.300 0.016 0.000 1.213 33 D CA 0.242 54.249 54.000 0.011 0.000 0.827 33 D CB 0.222 41.023 40.800 0.000 0.000 1.006 33 D HN 0.494 nan 8.370 nan 0.000 0.490 34 V N 1.254 121.188 119.914 0.033 0.000 2.668 34 V HA 0.339 4.458 4.120 -0.000 0.000 0.304 34 V C -0.038 176.108 176.094 0.086 0.000 1.071 34 V CA -0.904 61.426 62.300 0.050 0.000 0.894 34 V CB 1.936 33.776 31.823 0.028 0.000 1.008 34 V HN 0.033 nan 8.190 nan 0.000 0.425 35 I N 3.935 124.588 120.570 0.139 0.000 2.337 35 I HA 0.299 4.469 4.170 -0.000 0.000 0.291 35 I C 0.386 176.621 176.117 0.195 0.000 1.046 35 I CA 0.106 61.522 61.300 0.194 0.000 1.324 35 I CB 0.618 38.787 38.000 0.281 0.000 1.409 35 I HN 0.640 nan 8.210 nan 0.000 0.494 36 E N 6.072 126.371 120.200 0.165 0.000 2.156 36 E HA 0.437 4.787 4.350 -0.000 0.000 0.279 36 E C -1.069 175.663 176.600 0.219 0.000 0.965 36 E CA -0.705 55.812 56.400 0.195 0.000 0.789 36 E CB 2.274 32.129 29.700 0.259 0.000 1.098 36 E HN 0.274 nan 8.360 nan 0.000 0.397 37 V N 3.160 123.223 119.914 0.249 0.000 2.370 37 V HA 0.189 4.309 4.120 -0.000 0.000 0.283 37 V C -0.602 175.553 176.094 0.102 0.000 1.023 37 V CA -0.747 61.675 62.300 0.204 0.000 0.857 37 V CB 0.923 32.932 31.823 0.310 0.000 0.985 37 V HN 0.636 nan 8.190 nan 0.000 0.443 38 H N 2.855 121.770 119.070 -0.259 0.000 2.489 38 H HA 0.768 5.324 4.556 -0.000 0.000 0.343 38 H C 0.007 174.835 175.328 -0.832 0.000 1.086 38 H CA 0.036 55.731 56.048 -0.588 0.000 1.198 38 H CB 1.831 31.254 29.762 -0.566 0.000 1.490 38 H HN 0.827 nan 8.280 nan 0.000 0.504 39 G N 3.713 111.269 108.800 -2.073 0.000 2.591 39 G HA2 0.510 4.470 3.960 -0.000 0.000 0.306 39 G HA3 0.510 4.470 3.960 -0.000 0.000 0.306 39 G C -1.678 172.530 174.900 -1.153 0.000 1.334 39 G CA -0.888 43.178 45.100 -1.723 0.000 0.981 39 G HN 0.676 nan 8.290 nan 0.000 0.491 40 K N 0.829 121.010 120.400 -0.365 0.000 2.570 40 K HA 0.349 4.669 4.320 -0.000 0.000 0.256 40 K C -1.742 175.029 176.600 0.285 0.000 0.939 40 K CA -0.874 55.416 56.287 0.005 0.000 0.833 40 K CB 1.617 34.095 32.500 -0.037 0.000 1.318 40 K HN 0.922 nan 8.250 nan 0.000 0.433 41 H N 2.828 122.028 119.070 0.216 0.000 2.856 41 H HA 0.343 4.899 4.556 -0.000 0.000 0.355 41 H C -1.055 174.317 175.328 0.073 0.000 1.079 41 H CA -0.907 55.216 56.048 0.125 0.000 1.240 41 H CB 1.644 31.446 29.762 0.066 0.000 1.701 41 H HN 0.453 nan 8.280 nan 0.000 0.527 42 E N 1.664 122.022 120.200 0.262 0.000 2.391 42 E HA -0.040 4.310 4.350 -0.000 0.000 0.255 42 E C 0.023 176.774 176.600 0.252 0.000 1.187 42 E CA -0.311 56.196 56.400 0.178 0.000 0.941 42 E CB 1.010 30.782 29.700 0.120 0.000 1.010 42 E HN 0.655 nan 8.360 nan 0.000 0.458 43 E N 0.915 121.211 120.200 0.161 0.000 2.442 43 E HA 0.061 4.411 4.350 -0.000 0.000 0.262 43 E C -0.096 176.634 176.600 0.218 0.000 1.004 43 E CA 0.137 56.649 56.400 0.186 0.000 0.928 43 E CB 0.457 30.233 29.700 0.126 0.000 0.937 43 E HN 0.494 nan 8.360 nan 0.000 0.446 44 R N 2.493 123.143 120.500 0.251 0.000 2.644 44 R HA 0.123 4.462 4.340 -0.000 0.000 0.257 44 R C -1.024 175.314 176.300 0.065 0.000 1.082 44 R CA -0.719 55.472 56.100 0.152 0.000 0.927 44 R CB 1.074 31.384 30.300 0.017 0.000 1.258 44 R HN 0.734 nan 8.270 nan 0.000 0.459 45 Q N 2.419 122.165 119.800 -0.089 0.000 2.340 45 Q HA 0.259 4.599 4.340 -0.000 0.000 0.249 45 Q C -0.679 175.179 176.000 -0.236 0.000 0.957 45 Q CA -0.249 55.294 55.803 -0.433 0.000 0.882 45 Q CB 1.341 29.712 28.738 -0.610 0.000 1.235 45 Q HN 0.703 nan 8.270 nan 0.000 0.439 46 D N -0.003 120.260 120.400 -0.229 0.000 2.784 46 D HA 0.268 4.907 4.640 -0.000 0.000 0.256 46 D C 0.808 177.013 176.300 -0.157 0.000 1.129 46 D CA -0.080 53.839 54.000 -0.136 0.000 1.102 46 D CB -0.289 40.480 40.800 -0.053 0.000 1.330 46 D HN 0.496 nan 8.370 nan 0.000 0.626 47 E N -1.199 118.926 120.200 -0.125 0.000 2.268 47 E HA -0.143 4.207 4.350 -0.000 0.000 0.195 47 E C 1.473 177.852 176.600 -0.369 0.000 0.995 47 E CA 1.352 57.602 56.400 -0.249 0.000 0.836 47 E CB -1.044 28.471 29.700 -0.307 0.000 0.763 47 E HN 0.561 nan 8.360 nan 0.000 0.491 48 H N -1.868 117.151 119.070 -0.085 0.000 2.654 48 H HA 0.429 4.984 4.556 -0.000 0.000 0.264 48 H C 1.302 176.589 175.328 -0.069 0.000 0.954 48 H CA 0.684 56.696 56.048 -0.061 0.000 1.199 48 H CB 1.493 31.233 29.762 -0.037 0.000 1.446 48 H HN 0.530 nan 8.280 nan 0.000 0.516 49 G N 0.261 109.028 108.800 -0.055 0.000 2.451 49 G HA2 0.084 4.044 3.960 -0.000 0.000 0.083 49 G HA3 0.084 4.044 3.960 -0.000 0.000 0.083 49 G C -1.651 173.047 174.900 -0.336 0.000 1.107 49 G CA -0.781 44.252 45.100 -0.112 0.000 1.117 49 G HN 0.068 nan 8.290 nan 0.000 0.454 50 F N 0.278 120.247 119.950 0.032 0.000 2.563 50 F HA 0.885 5.411 4.527 -0.000 0.000 0.316 50 F C 0.017 175.834 175.800 0.027 0.000 1.076 50 F CA -0.732 57.285 58.000 0.028 0.000 0.921 50 F CB 2.496 41.509 39.000 0.022 0.000 1.209 50 F HN 0.497 nan 8.300 nan 0.000 0.462 51 I N 1.705 122.404 120.570 0.215 0.000 2.710 51 I HA 0.439 4.608 4.170 -0.000 0.000 0.290 51 I C -1.207 175.001 176.117 0.152 0.000 1.318 51 I CA -0.133 61.244 61.300 0.128 0.000 1.045 51 I CB 1.645 39.679 38.000 0.057 0.000 1.307 51 I HN 0.623 nan 8.210 nan 0.000 0.424 52 S N 6.656 122.367 115.700 0.018 0.000 2.681 52 S HA 0.832 5.302 4.470 -0.000 0.000 0.299 52 S C -0.615 173.772 174.600 -0.355 0.000 1.113 52 S CA -0.861 57.237 58.200 -0.169 0.000 1.013 52 S CB 2.076 65.247 63.200 -0.049 0.000 1.076 52 S HN 0.726 nan 8.310 nan 0.000 0.534 53 R N 0.075 120.222 120.500 -0.588 0.000 2.566 53 R HA 0.598 4.938 4.340 -0.000 0.000 0.271 53 R C -1.435 174.873 176.300 0.013 0.000 1.071 53 R CA -0.545 55.399 56.100 -0.260 0.000 0.915 53 R CB 2.164 32.311 30.300 -0.255 0.000 1.228 53 R HN 0.876 nan 8.270 nan 0.000 0.449 54 E N 2.534 122.806 120.200 0.121 0.000 2.408 54 E HA 0.617 4.967 4.350 -0.000 0.000 0.275 54 E C -1.794 174.919 176.600 0.189 0.000 0.935 54 E CA -0.874 55.582 56.400 0.093 0.000 0.775 54 E CB 2.017 31.747 29.700 0.050 0.000 1.277 54 E HN 0.404 nan 8.360 nan 0.000 0.455 55 F N 1.312 121.225 119.950 -0.063 0.000 2.669 55 F HA 0.505 5.032 4.527 -0.001 0.000 0.315 55 F C -2.212 173.612 175.800 0.039 0.000 1.109 55 F CA -0.788 57.201 58.000 -0.017 0.000 1.028 55 F CB 1.306 40.282 39.000 -0.039 0.000 1.287 55 F HN 0.470 nan 8.300 nan 0.000 0.452 56 H N 3.192 122.396 119.070 0.224 0.000 3.013 56 H HA 0.606 5.162 4.556 -0.000 0.000 0.326 56 H C -1.460 173.968 175.328 0.167 0.000 0.973 56 H CA -0.874 55.267 56.048 0.154 0.000 1.369 56 H CB 1.401 31.250 29.762 0.145 0.000 1.598 56 H HN 0.998 nan 8.280 nan 0.000 0.518 57 R N 2.539 123.221 120.500 0.304 0.000 2.589 57 R HA 0.628 4.968 4.340 -0.000 0.000 0.293 57 R C -1.137 175.045 176.300 -0.197 0.000 0.963 57 R CA -0.595 55.495 56.100 -0.017 0.000 0.905 57 R CB 0.871 31.185 30.300 0.024 0.000 1.144 57 R HN 0.336 nan 8.270 nan 0.000 0.459 58 K N 3.206 123.392 120.400 -0.356 0.000 2.397 58 K HA 0.466 4.786 4.320 -0.000 0.000 0.253 58 K C -1.585 174.804 176.600 -0.352 0.000 0.932 58 K CA -0.751 55.373 56.287 -0.272 0.000 0.795 58 K CB 1.521 33.899 32.500 -0.203 0.000 1.159 58 K HN 0.533 nan 8.250 nan 0.000 0.424 59 Y N -0.686 119.612 120.300 -0.003 0.000 2.524 59 Y HA 0.547 5.096 4.550 -0.000 0.000 0.344 59 Y C 0.826 176.699 175.900 -0.045 0.000 1.012 59 Y CA -1.131 56.955 58.100 -0.023 0.000 1.068 59 Y CB 1.801 40.251 38.460 -0.016 0.000 1.249 59 Y HN 0.323 nan 8.280 nan 0.000 0.468 60 R N 1.906 122.473 120.500 0.110 0.000 2.308 60 R HA 0.481 4.820 4.340 -0.000 0.000 0.305 60 R C -0.382 175.883 176.300 -0.059 0.000 1.053 60 R CA -0.745 55.364 56.100 0.015 0.000 0.957 60 R CB 0.233 30.528 30.300 -0.008 0.000 1.022 60 R HN 0.616 nan 8.270 nan 0.000 0.461 61 I N 4.567 125.085 120.570 -0.088 0.000 2.416 61 I HA 0.225 4.394 4.170 -0.000 0.000 0.288 61 I C -1.746 174.255 176.117 -0.193 0.000 1.051 61 I CA -2.094 59.087 61.300 -0.199 0.000 1.375 61 I CB 1.120 39.065 38.000 -0.091 0.000 1.407 61 I HN 0.353 nan 8.210 nan 0.000 0.516 62 P HA -0.084 nan 4.420 nan 0.000 0.266 62 P C 0.421 177.666 177.300 -0.090 0.000 1.186 62 P CA 0.109 63.102 63.100 -0.178 0.000 0.767 62 P CB 0.683 32.258 31.700 -0.208 0.000 0.820 63 A N 3.361 126.149 122.820 -0.053 0.000 1.948 63 A HA -0.190 4.130 4.320 -0.000 0.000 0.220 63 A C 1.168 178.746 177.584 -0.010 0.000 1.177 63 A CA 2.033 54.054 52.037 -0.027 0.000 0.636 63 A CB -1.002 17.987 19.000 -0.019 0.000 0.815 63 A HN 0.670 nan 8.150 nan 0.000 0.449 64 D N -0.546 119.852 120.400 -0.003 0.000 2.889 64 D HA 0.294 4.933 4.640 -0.000 0.000 0.243 64 D C -0.579 175.746 176.300 0.042 0.000 1.270 64 D CA -0.235 53.775 54.000 0.017 0.000 0.838 64 D CB -0.190 40.621 40.800 0.019 0.000 1.040 64 D HN 0.036 nan 8.370 nan 0.000 0.480 65 V N 0.979 120.918 119.914 0.040 0.000 2.443 65 V HA 0.138 4.258 4.120 -0.000 0.000 0.293 65 V C -0.417 175.720 176.094 0.072 0.000 1.021 65 V CA -1.017 61.339 62.300 0.093 0.000 0.848 65 V CB 1.637 33.546 31.823 0.143 0.000 0.998 65 V HN 0.100 nan 8.190 nan 0.000 0.424 66 D N 7.212 127.655 120.400 0.072 0.000 2.371 66 D HA 0.224 4.863 4.640 -0.000 0.000 0.256 66 D C -1.499 174.845 176.300 0.073 0.000 1.193 66 D CA -1.749 52.284 54.000 0.056 0.000 0.881 66 D CB 1.977 42.803 40.800 0.043 0.000 1.143 66 D HN 0.206 nan 8.370 nan 0.000 0.473 67 P HA -0.092 nan 4.420 nan 0.000 0.222 67 P C 1.327 178.666 177.300 0.065 0.000 1.147 67 P CA 0.934 64.076 63.100 0.071 0.000 0.790 67 P CB -0.019 31.712 31.700 0.051 0.000 0.780 68 L N -0.895 120.357 121.223 0.049 0.000 2.552 68 L HA 0.094 4.434 4.340 -0.000 0.000 0.227 68 L C 2.067 178.957 176.870 0.034 0.000 1.146 68 L CA 2.086 56.949 54.840 0.037 0.000 0.858 68 L CB -2.161 39.915 42.059 0.028 0.000 0.969 68 L HN 0.237 nan 8.230 nan 0.000 0.451 69 T N -4.403 110.176 114.554 0.041 0.000 3.092 69 T HA 0.576 4.926 4.350 -0.000 0.000 0.258 69 T C 0.701 175.411 174.700 0.018 0.000 1.031 69 T CA 0.428 62.544 62.100 0.026 0.000 0.925 69 T CB -1.051 67.832 68.868 0.024 0.000 1.036 69 T HN 1.290 nan 8.240 nan 0.000 0.544 70 I N 2.769 123.366 120.570 0.045 0.000 2.556 70 I HA 0.677 4.847 4.170 -0.000 0.000 0.284 70 I C 0.821 176.939 176.117 0.002 0.000 1.114 70 I CA -0.553 60.771 61.300 0.040 0.000 1.418 70 I CB -0.231 37.854 38.000 0.142 0.000 1.394 70 I HN 0.578 nan 8.210 nan 0.000 0.552 71 T N 2.329 116.855 114.554 -0.047 0.000 2.932 71 T HA 0.820 5.170 4.350 -0.000 0.000 0.289 71 T C 0.070 174.753 174.700 -0.029 0.000 1.039 71 T CA 0.081 62.161 62.100 -0.034 0.000 1.024 71 T CB 1.301 70.141 68.868 -0.047 0.000 1.090 71 T HN 1.954 nan 8.240 nan 0.000 0.496 72 S N 0.180 115.876 115.700 -0.008 0.000 2.634 72 S HA 0.838 5.308 4.470 -0.000 0.000 0.296 72 S C -0.604 173.995 174.600 -0.001 0.000 1.104 72 S CA -0.520 57.682 58.200 0.003 0.000 0.920 72 S CB 1.662 64.880 63.200 0.030 0.000 1.111 72 S HN 1.634 nan 8.310 nan 0.000 0.493 73 S N 1.222 116.925 115.700 0.005 0.000 2.537 73 S HA 0.668 5.138 4.470 -0.000 0.000 0.270 73 S C -1.975 172.635 174.600 0.017 0.000 1.142 73 S CA -0.757 57.446 58.200 0.005 0.000 0.870 73 S CB 1.407 64.602 63.200 -0.008 0.000 1.112 73 S HN 1.067 nan 8.310 nan 0.000 0.466 74 L N 3.750 124.985 121.223 0.020 0.000 2.356 74 L HA 0.775 5.114 4.340 -0.000 0.000 0.277 74 L C 0.147 177.030 176.870 0.023 0.000 0.996 74 L CA 0.130 54.987 54.840 0.029 0.000 0.822 74 L CB 1.852 43.935 42.059 0.040 0.000 1.256 74 L HN 1.002 nan 8.230 nan 0.000 0.413 75 S N 1.872 117.585 115.700 0.023 0.000 2.730 75 S HA 0.465 4.935 4.470 -0.000 0.000 0.284 75 S C 1.026 175.637 174.600 0.018 0.000 1.153 75 S CA 0.106 58.315 58.200 0.016 0.000 0.995 75 S CB 1.278 64.484 63.200 0.011 0.000 1.058 75 S HN 0.742 nan 8.310 nan 0.000 0.552 76 S N 0.019 115.726 115.700 0.011 0.000 2.425 76 S HA -0.046 4.424 4.470 -0.000 0.000 0.225 76 S C 0.716 175.320 174.600 0.007 0.000 1.024 76 S CA 0.693 58.899 58.200 0.010 0.000 0.951 76 S CB -0.881 62.322 63.200 0.005 0.000 0.796 76 S HN 0.887 nan 8.310 nan 0.000 0.498 77 D N 0.716 121.119 120.400 0.004 0.000 2.325 77 D HA 0.387 5.027 4.640 -0.000 0.000 0.234 77 D C 1.191 177.490 176.300 -0.002 0.000 1.122 77 D CA 0.350 54.348 54.000 -0.003 0.000 0.850 77 D CB -0.542 40.255 40.800 -0.006 0.000 0.921 77 D HN 0.516 nan 8.370 nan 0.000 0.513 78 G N -0.798 108.009 108.800 0.013 0.000 2.141 78 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.231 78 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.231 78 G C 0.008 174.932 174.900 0.039 0.000 0.984 78 G CA 0.031 45.147 45.100 0.027 0.000 0.660 78 G HN 0.367 nan 8.290 nan 0.000 0.525 79 V N 1.289 121.221 119.914 0.030 0.000 2.432 79 V HA 0.662 4.782 4.120 -0.000 0.000 0.275 79 V C 0.500 176.620 176.094 0.044 0.000 1.043 79 V CA -0.715 61.605 62.300 0.033 0.000 0.925 79 V CB 1.561 33.395 31.823 0.018 0.000 0.985 79 V HN 0.428 nan 8.190 nan 0.000 0.466 80 L N 5.406 126.664 121.223 0.060 0.000 2.309 80 L HA 0.716 5.056 4.340 -0.000 0.000 0.282 80 L C 0.138 177.038 176.870 0.050 0.000 1.036 80 L CA 0.788 55.666 54.840 0.064 0.000 0.806 80 L CB 1.765 43.883 42.059 0.098 0.000 1.220 80 L HN 0.740 nan 8.230 nan 0.000 0.429 81 T N 4.027 118.600 114.554 0.032 0.000 2.876 81 T HA 0.720 5.070 4.350 -0.000 0.000 0.289 81 T C -1.143 173.560 174.700 0.004 0.000 1.014 81 T CA -0.432 61.673 62.100 0.008 0.000 0.986 81 T CB 1.772 70.631 68.868 -0.015 0.000 1.021 81 T HN 0.365 nan 8.240 nan 0.000 0.458 82 V N 4.223 124.131 119.914 -0.010 0.000 2.588 82 V HA 0.663 4.783 4.120 -0.000 0.000 0.304 82 V C -0.714 175.303 176.094 -0.127 0.000 1.042 82 V CA -0.987 61.305 62.300 -0.013 0.000 0.877 82 V CB 1.690 33.555 31.823 0.070 0.000 0.996 82 V HN 1.045 nan 8.190 nan 0.000 0.425 83 N N 2.243 120.776 118.700 -0.278 0.000 3.204 83 N HA 0.933 5.673 4.740 -0.000 0.000 0.285 83 N C -0.408 174.670 175.510 -0.721 0.000 1.536 83 N CA -0.347 52.292 53.050 -0.685 0.000 0.832 83 N CB 1.936 40.147 38.487 -0.460 0.000 1.645 83 N HN 1.008 nan 8.380 nan 0.000 0.586 84 G N -1.545 106.760 108.800 -0.825 0.000 2.384 84 G HA2 0.477 4.437 3.960 -0.000 0.000 0.300 84 G HA3 0.477 4.437 3.960 -0.000 0.000 0.300 84 G C -3.500 171.210 174.900 -0.317 0.000 1.582 84 G CA -0.777 44.045 45.100 -0.462 0.000 0.875 84 G HN 0.539 nan 8.290 nan 0.000 0.628 85 P HA 0.559 nan 4.420 nan 0.000 0.281 85 P C 0.054 177.391 177.300 0.062 0.000 1.264 85 P CA -0.593 62.493 63.100 -0.023 0.000 0.824 85 P CB 1.716 33.407 31.700 -0.016 0.000 1.092 86 R N 0.026 120.567 120.500 0.068 0.000 2.470 86 R HA 0.502 4.841 4.340 -0.000 0.000 0.210 86 R C 0.322 176.652 176.300 0.050 0.000 0.873 86 R CA 0.332 56.486 56.100 0.089 0.000 1.015 86 R CB 0.129 30.492 30.300 0.106 0.000 1.348 86 R HN 0.552 nan 8.270 nan 0.000 0.650 87 K N 0.000 120.421 120.400 0.035 0.000 2.780 87 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 87 K CA 0.000 56.300 56.287 0.022 0.000 0.838 87 K CB 0.000 32.513 32.500 0.022 0.000 1.064 87 K HN 0.000 nan 8.250 nan 0.000 0.543