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 1pkv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFTGIVQGTA KLVSIDEKPN FRTHVVELPD HMLDGLETGA SVAHNGCCLT DATA SEQUENCE VTEINGNHVS FDLMKETLRI TNLGDLKVGD WVNVERA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.939 176.300 -0.602 0.000 1.140 1 M CA 0.000 55.052 55.300 -0.413 0.000 0.988 1 M CB 0.000 32.286 32.600 -0.524 0.000 1.302 2 F N -0.198 119.764 119.950 0.020 0.000 2.532 2 F HA 0.424 4.951 4.527 0.001 0.000 0.321 2 F C 1.323 177.133 175.800 0.017 0.000 1.089 2 F CA -0.245 57.768 58.000 0.021 0.000 0.926 2 F CB 1.630 40.642 39.000 0.022 0.000 1.168 2 F HN 0.076 nan 8.300 nan 0.000 0.459 3 T N -1.958 112.716 114.554 0.199 0.000 3.054 3 T HA 0.269 4.620 4.350 0.001 0.000 0.259 3 T C 1.605 176.368 174.700 0.104 0.000 1.092 3 T CA 0.627 62.797 62.100 0.116 0.000 1.121 3 T CB -0.027 68.889 68.868 0.081 0.000 0.912 3 T HN 1.229 nan 8.240 nan 0.000 0.489 4 G N 1.397 110.269 108.800 0.119 0.000 2.179 4 G HA2 -0.213 3.747 3.960 0.001 0.000 0.260 4 G HA3 -0.213 3.747 3.960 0.001 0.000 0.260 4 G C 0.017 174.947 174.900 0.049 0.000 0.977 4 G CA 0.087 45.225 45.100 0.064 0.000 0.641 4 G HN 0.642 nan 8.290 nan 0.000 0.533 5 I N 2.055 122.663 120.570 0.064 0.000 2.278 5 I HA 0.315 4.486 4.170 0.001 0.000 0.296 5 I C 0.988 177.140 176.117 0.058 0.000 1.121 5 I CA -0.574 60.757 61.300 0.051 0.000 1.267 5 I CB 1.146 39.174 38.000 0.047 0.000 1.447 5 I HN -0.048 nan 8.210 nan 0.000 0.509 6 V N 7.046 126.983 119.914 0.039 0.000 2.673 6 V HA -0.054 4.067 4.120 0.001 0.000 0.303 6 V C 1.136 177.265 176.094 0.059 0.000 1.046 6 V CA 0.292 62.614 62.300 0.037 0.000 1.126 6 V CB 0.910 32.741 31.823 0.014 0.000 0.934 6 V HN 0.757 nan 8.190 nan 0.000 0.487 7 Q N 2.604 122.456 119.800 0.087 0.000 2.384 7 Q HA 0.416 4.756 4.340 0.001 0.000 0.207 7 Q C 0.821 176.937 176.000 0.194 0.000 0.904 7 Q CA 0.578 56.471 55.803 0.150 0.000 0.933 7 Q CB 0.960 29.820 28.738 0.203 0.000 1.077 7 Q HN 1.023 nan 8.270 nan 0.000 0.522 8 G N 0.172 109.040 108.800 0.114 0.000 2.327 8 G HA2 0.162 4.123 3.960 0.001 0.000 0.291 8 G HA3 0.162 4.123 3.960 0.001 0.000 0.291 8 G C -1.156 173.786 174.900 0.069 0.000 1.290 8 G CA -0.425 44.740 45.100 0.108 0.000 0.857 8 G HN 0.012 nan 8.290 nan 0.000 0.520 9 T N -2.041 112.567 114.554 0.090 0.000 2.918 9 T HA 0.907 5.258 4.350 0.001 0.000 0.286 9 T C -0.051 174.835 174.700 0.309 0.000 1.026 9 T CA 0.196 62.398 62.100 0.170 0.000 1.031 9 T CB 1.921 70.885 68.868 0.160 0.000 1.046 9 T HN 2.170 nan 8.240 nan 0.000 0.479 10 A N 1.604 124.596 122.820 0.287 0.000 2.414 10 A HA 0.703 5.023 4.320 0.001 0.000 0.306 10 A C -0.341 177.185 177.584 -0.097 0.000 1.054 10 A CA -1.034 51.083 52.037 0.132 0.000 0.724 10 A CB 1.440 20.420 19.000 -0.034 0.000 1.267 10 A HN 0.942 nan 8.150 nan 0.000 0.418 11 K N 2.484 122.562 120.400 -0.536 0.000 2.276 11 K HA 0.361 4.682 4.320 0.001 0.000 0.283 11 K C -0.818 175.482 176.600 -0.500 0.000 1.044 11 K CA -0.382 55.334 56.287 -0.952 0.000 0.944 11 K CB 0.507 32.248 32.500 -1.266 0.000 1.012 11 K HN 0.735 nan 8.250 nan 0.000 0.472 12 L N 6.463 127.428 121.223 -0.430 0.000 2.485 12 L HA 0.016 4.356 4.340 0.001 0.000 0.279 12 L C 1.017 177.704 176.870 -0.306 0.000 1.124 12 L CA -0.236 54.421 54.840 -0.306 0.000 0.888 12 L CB 0.769 42.651 42.059 -0.295 0.000 1.217 12 L HN 0.643 nan 8.230 nan 0.000 0.464 13 V N 0.370 120.115 119.914 -0.282 0.000 3.647 13 V HA 0.275 4.395 4.120 0.001 0.000 0.279 13 V C 0.568 176.559 176.094 -0.172 0.000 1.314 13 V CA 0.106 62.255 62.300 -0.252 0.000 1.125 13 V CB 0.466 32.090 31.823 -0.331 0.000 0.907 13 V HN 0.675 nan 8.190 nan 0.000 0.434 14 S N -0.190 115.415 115.700 -0.159 0.000 2.579 14 S HA 0.661 5.131 4.470 0.001 0.000 0.290 14 S C -1.426 173.118 174.600 -0.093 0.000 1.123 14 S CA -0.576 57.566 58.200 -0.098 0.000 0.894 14 S CB 1.370 64.540 63.200 -0.050 0.000 1.095 14 S HN 0.342 nan 8.310 nan 0.000 0.450 15 I N 3.887 124.414 120.570 -0.071 0.000 2.448 15 I HA 0.345 4.515 4.170 0.001 0.000 0.281 15 I C -1.284 174.840 176.117 0.012 0.000 1.027 15 I CA -0.731 60.561 61.300 -0.013 0.000 1.111 15 I CB 1.786 39.746 38.000 -0.067 0.000 1.236 15 I HN 0.460 nan 8.210 nan 0.000 0.452 16 D N 6.476 126.895 120.400 0.031 0.000 2.359 16 D HA 0.177 4.817 4.640 0.001 0.000 0.230 16 D C 0.062 176.321 176.300 -0.069 0.000 1.118 16 D CA -0.356 53.630 54.000 -0.024 0.000 0.844 16 D CB 1.244 42.022 40.800 -0.036 0.000 1.059 16 D HN 0.328 nan 8.370 nan 0.000 0.493 17 E N 2.571 122.723 120.200 -0.080 0.000 2.265 17 E HA 0.082 4.432 4.350 0.001 0.000 0.272 17 E C 0.303 176.782 176.600 -0.203 0.000 1.067 17 E CA 0.146 56.472 56.400 -0.123 0.000 0.900 17 E CB 1.080 30.735 29.700 -0.075 0.000 1.017 17 E HN 0.314 nan 8.360 nan 0.000 0.431 18 K N 3.132 123.306 120.400 -0.376 0.000 2.288 18 K HA 0.341 4.661 4.320 0.001 0.000 0.234 18 K C -1.662 174.752 176.600 -0.310 0.000 1.037 18 K CA -1.755 54.275 56.287 -0.429 0.000 0.914 18 K CB 0.229 32.263 32.500 -0.776 0.000 1.197 18 K HN 0.034 nan 8.250 nan 0.000 0.471 19 P HA -0.090 nan 4.420 nan 0.000 0.215 19 P C 0.383 177.670 177.300 -0.021 0.000 1.157 19 P CA 1.378 64.436 63.100 -0.069 0.000 0.863 19 P CB 0.204 31.895 31.700 -0.016 0.000 0.787 20 N N -1.504 117.235 118.700 0.066 0.000 2.205 20 N HA 0.169 4.909 4.740 0.001 0.000 0.201 20 N C 0.155 175.848 175.510 0.304 0.000 1.128 20 N CA 0.215 53.375 53.050 0.184 0.000 0.867 20 N CB 0.573 39.183 38.487 0.205 0.000 0.996 20 N HN 0.276 nan 8.380 nan 0.000 0.503 21 F N -1.361 118.584 119.950 -0.009 0.000 3.052 21 F HA 0.549 5.076 4.527 0.001 0.000 0.323 21 F C -1.136 174.658 175.800 -0.011 0.000 1.178 21 F CA -1.448 56.541 58.000 -0.018 0.000 0.892 21 F CB 1.158 40.145 39.000 -0.021 0.000 1.416 21 F HN -0.427 nan 8.300 nan 0.000 0.488 22 R N 0.102 120.641 120.500 0.065 0.000 2.686 22 R HA 0.681 5.022 4.340 0.001 0.000 0.283 22 R C -1.545 174.830 176.300 0.124 0.000 0.978 22 R CA -0.758 55.332 56.100 -0.017 0.000 0.897 22 R CB 2.391 32.696 30.300 0.009 0.000 1.192 22 R HN 0.889 nan 8.270 nan 0.000 0.457 23 T N 2.557 117.181 114.554 0.116 0.000 2.795 23 T HA 0.312 4.663 4.350 0.001 0.000 0.282 23 T C -0.751 174.128 174.700 0.297 0.000 0.980 23 T CA -0.364 61.857 62.100 0.201 0.000 1.012 23 T CB 0.558 69.525 68.868 0.166 0.000 0.936 23 T HN 0.427 nan 8.240 nan 0.000 0.457 24 H N 1.256 120.405 119.070 0.133 0.000 2.476 24 H HA 0.491 5.048 4.556 0.001 0.000 0.328 24 H C -0.675 174.764 175.328 0.185 0.000 1.073 24 H CA -0.856 55.265 56.048 0.121 0.000 1.229 24 H CB 1.389 31.214 29.762 0.104 0.000 1.432 24 H HN 0.256 nan 8.280 nan 0.000 0.477 25 V N 5.465 125.482 119.914 0.173 0.000 2.370 25 V HA 0.174 4.295 4.120 0.001 0.000 0.279 25 V C 0.097 176.200 176.094 0.015 0.000 1.029 25 V CA -0.601 61.760 62.300 0.102 0.000 0.870 25 V CB 1.294 33.119 31.823 0.004 0.000 0.984 25 V HN 0.502 nan 8.190 nan 0.000 0.451 26 V N 1.839 121.808 119.914 0.091 0.000 2.815 26 V HA 0.648 4.769 4.120 0.001 0.000 0.314 26 V C -0.273 175.762 176.094 -0.098 0.000 1.064 26 V CA -0.861 61.424 62.300 -0.025 0.000 0.952 26 V CB 1.949 33.800 31.823 0.047 0.000 1.020 26 V HN 0.880 nan 8.190 nan 0.000 0.439 27 E N 3.177 123.268 120.200 -0.183 0.000 2.001 27 E HA 0.418 4.768 4.350 0.001 0.000 0.279 27 E C -0.794 175.806 176.600 0.001 0.000 1.045 27 E CA -0.471 55.873 56.400 -0.092 0.000 0.833 27 E CB 0.833 30.456 29.700 -0.128 0.000 1.077 27 E HN 0.738 nan 8.360 nan 0.000 0.397 28 L N 5.652 126.902 121.223 0.045 0.000 2.417 28 L HA 0.299 4.640 4.340 0.001 0.000 0.268 28 L C -1.928 174.948 176.870 0.011 0.000 1.158 28 L CA -2.020 52.834 54.840 0.023 0.000 0.819 28 L CB 0.562 42.638 42.059 0.029 0.000 1.112 28 L HN 0.443 nan 8.230 nan 0.000 0.458 29 P HA -0.034 nan 4.420 nan 0.000 0.265 29 P C 0.040 177.257 177.300 -0.138 0.000 1.187 29 P CA -0.065 62.986 63.100 -0.081 0.000 0.766 29 P CB 0.497 32.055 31.700 -0.238 0.000 0.820 30 D N 1.352 121.745 120.400 -0.011 0.000 2.149 30 D HA -0.218 4.423 4.640 0.001 0.000 0.194 30 D C 1.553 177.861 176.300 0.014 0.000 1.001 30 D CA 1.506 55.519 54.000 0.020 0.000 0.849 30 D CB -0.448 40.394 40.800 0.070 0.000 0.939 30 D HN 0.661 nan 8.370 nan 0.000 0.449 31 H N -0.589 118.509 119.070 0.046 0.000 2.567 31 H HA 0.050 4.607 4.556 0.000 0.000 0.276 31 H C 1.512 176.868 175.328 0.047 0.000 1.016 31 H CA 0.438 56.510 56.048 0.041 0.000 1.186 31 H CB -0.296 29.487 29.762 0.035 0.000 1.351 31 H HN 0.212 nan 8.280 nan 0.000 0.605 32 M N 0.405 119.846 119.600 -0.264 0.000 2.414 32 M HA 0.149 4.630 4.480 0.001 0.000 0.251 32 M C 1.634 177.922 176.300 -0.019 0.000 1.116 32 M CA 0.068 55.292 55.300 -0.127 0.000 1.056 32 M CB 0.563 33.045 32.600 -0.196 0.000 1.388 32 M HN 0.127 nan 8.290 nan 0.000 0.487 33 L N -0.446 120.770 121.223 -0.012 0.000 2.478 33 L HA -0.018 4.322 4.340 0.001 0.000 0.223 33 L C 0.127 177.013 176.870 0.027 0.000 1.140 33 L CA 0.352 55.202 54.840 0.017 0.000 0.842 33 L CB -0.450 41.620 42.059 0.018 0.000 0.953 33 L HN 0.128 nan 8.230 nan 0.000 0.452 34 D N 0.463 120.884 120.400 0.034 0.000 2.344 34 D HA 0.335 4.976 4.640 0.001 0.000 0.253 34 D C 1.052 177.373 176.300 0.035 0.000 1.255 34 D CA 1.032 55.054 54.000 0.037 0.000 0.894 34 D CB 0.404 41.231 40.800 0.046 0.000 1.067 34 D HN 0.251 nan 8.370 nan 0.000 0.492 35 G N 3.084 111.901 108.800 0.028 0.000 2.175 35 G HA2 -0.274 3.687 3.960 0.001 0.000 0.244 35 G HA3 -0.274 3.687 3.960 0.001 0.000 0.244 35 G C 0.226 175.142 174.900 0.027 0.000 0.982 35 G CA -0.244 44.871 45.100 0.025 0.000 0.641 35 G HN 0.530 nan 8.290 nan 0.000 0.527 36 L N 1.877 123.118 121.223 0.031 0.000 2.433 36 L HA 0.559 4.899 4.340 0.001 0.000 0.275 36 L C 0.405 177.286 176.870 0.018 0.000 1.128 36 L CA 0.333 55.193 54.840 0.034 0.000 0.875 36 L CB 0.288 42.373 42.059 0.044 0.000 1.171 36 L HN 0.334 nan 8.230 nan 0.000 0.463 37 E N 1.801 122.009 120.200 0.015 0.000 2.299 37 E HA 0.338 4.688 4.350 0.001 0.000 0.265 37 E C -0.560 176.033 176.600 -0.011 0.000 0.911 37 E CA -0.861 55.539 56.400 0.000 0.000 0.789 37 E CB 1.463 31.165 29.700 0.003 0.000 1.246 37 E HN 0.633 nan 8.360 nan 0.000 0.427 38 T N -1.043 113.495 114.554 -0.027 0.000 2.934 38 T HA 0.280 4.630 4.350 0.001 0.000 0.306 38 T C 1.062 175.748 174.700 -0.023 0.000 1.042 38 T CA 0.762 62.836 62.100 -0.043 0.000 1.145 38 T CB 0.486 69.323 68.868 -0.052 0.000 0.982 38 T HN 0.792 nan 8.240 nan 0.000 0.544 39 G N 1.983 110.771 108.800 -0.019 0.000 2.232 39 G HA2 0.003 3.963 3.960 0.001 0.000 0.226 39 G HA3 0.003 3.963 3.960 0.001 0.000 0.226 39 G C 0.397 175.317 174.900 0.033 0.000 0.996 39 G CA -0.045 45.057 45.100 0.004 0.000 0.626 39 G HN 1.622 nan 8.290 nan 0.000 0.509 40 A N 0.470 123.316 122.820 0.044 0.000 2.445 40 A HA 0.649 4.970 4.320 0.001 0.000 0.242 40 A C 0.748 178.430 177.584 0.164 0.000 1.075 40 A CA 1.055 53.142 52.037 0.082 0.000 0.777 40 A CB 0.405 19.453 19.000 0.080 0.000 1.013 40 A HN 1.077 nan 8.150 nan 0.000 0.493 41 S N 0.565 116.370 115.700 0.175 0.000 2.452 41 S HA 0.479 4.950 4.470 0.001 0.000 0.284 41 S C -0.338 174.504 174.600 0.402 0.000 1.171 41 S CA -0.449 57.920 58.200 0.282 0.000 1.064 41 S CB 0.829 64.158 63.200 0.215 0.000 0.967 41 S HN 0.549 nan 8.310 nan 0.000 0.484 42 V N 2.559 122.746 119.914 0.454 0.000 2.588 42 V HA 0.691 4.811 4.120 0.001 0.000 0.304 42 V C 0.033 176.244 176.094 0.196 0.000 1.042 42 V CA -0.963 61.565 62.300 0.380 0.000 0.877 42 V CB 1.729 33.783 31.823 0.386 0.000 0.996 42 V HN 0.934 nan 8.190 nan 0.000 0.425 43 A N 3.686 126.454 122.820 -0.087 0.000 2.289 43 A HA 0.582 4.902 4.320 0.001 0.000 0.298 43 A C -0.179 177.303 177.584 -0.170 0.000 1.208 43 A CA -0.357 51.434 52.037 -0.410 0.000 0.845 43 A CB -0.005 18.284 19.000 -1.185 0.000 1.125 43 A HN 0.943 nan 8.150 nan 0.000 0.517 44 H N 2.960 121.838 119.070 -0.321 0.000 2.597 44 H HA 0.137 4.694 4.556 0.001 0.000 0.303 44 H C -0.193 175.031 175.328 -0.174 0.000 1.057 44 H CA -0.534 55.368 56.048 -0.244 0.000 1.261 44 H CB 0.695 30.295 29.762 -0.271 0.000 1.397 44 H HN 0.887 nan 8.280 nan 0.000 0.461 45 N N 2.684 121.354 118.700 -0.050 0.000 2.710 45 N HA -0.204 4.536 4.740 0.001 0.000 0.249 45 N C 1.220 176.683 175.510 -0.078 0.000 1.059 45 N CA 1.335 54.358 53.050 -0.045 0.000 0.720 45 N CB -1.066 37.416 38.487 -0.008 0.000 0.983 45 N HN 1.154 nan 8.380 nan 0.000 0.544 46 G N -1.870 106.841 108.800 -0.148 0.000 2.176 46 G HA2 -0.324 3.637 3.960 0.001 0.000 0.253 46 G HA3 -0.324 3.637 3.960 0.001 0.000 0.253 46 G C 0.386 175.152 174.900 -0.222 0.000 0.979 46 G CA 0.378 45.360 45.100 -0.198 0.000 0.641 46 G HN 0.950 nan 8.290 nan 0.000 0.530 47 C N 1.954 121.148 119.300 -0.177 0.000 2.265 47 C HA 0.689 5.149 4.460 0.001 0.000 0.332 47 C C 1.561 176.438 174.990 -0.188 0.000 1.248 47 C CA -0.567 58.361 59.018 -0.150 0.000 1.727 47 C CB -0.709 26.968 27.740 -0.105 0.000 2.348 47 C HN 0.846 nan 8.230 nan 0.000 0.519 48 C N 8.205 127.421 119.300 -0.139 0.000 2.651 48 C HA 0.460 4.920 4.460 0.001 0.000 0.410 48 C C -0.046 174.940 174.990 -0.006 0.000 1.372 48 C CA 0.051 59.062 59.018 -0.012 0.000 1.707 48 C CB -2.102 25.770 27.740 0.221 0.000 2.501 48 C HN 0.857 nan 8.230 nan 0.000 0.598 49 L N 5.688 126.911 121.223 -0.000 0.000 2.354 49 L HA 0.478 4.818 4.340 0.001 0.000 0.264 49 L C 0.207 177.246 176.870 0.282 0.000 1.008 49 L CA -0.362 54.481 54.840 0.006 0.000 0.819 49 L CB 2.324 44.155 42.059 -0.381 0.000 1.339 49 L HN 0.453 nan 8.230 nan 0.000 0.420 50 T N 1.181 115.909 114.554 0.290 0.000 2.767 50 T HA 0.297 4.648 4.350 0.001 0.000 0.288 50 T C 0.024 174.822 174.700 0.163 0.000 0.963 50 T CA -0.450 61.793 62.100 0.239 0.000 1.019 50 T CB 1.554 70.481 68.868 0.099 0.000 0.923 50 T HN 0.200 nan 8.240 nan 0.000 0.468 51 V N 4.751 124.681 119.914 0.028 0.000 2.458 51 V HA 0.042 4.163 4.120 0.001 0.000 0.287 51 V C 1.817 177.759 176.094 -0.252 0.000 1.009 51 V CA 0.751 62.821 62.300 -0.383 0.000 1.091 51 V CB 0.144 31.831 31.823 -0.225 0.000 0.960 51 V HN 1.183 nan 8.190 nan 0.000 0.476 52 T N 0.998 115.365 114.554 -0.311 0.000 3.014 52 T HA 0.253 4.603 4.350 0.001 0.000 0.250 52 T C 0.385 175.006 174.700 -0.132 0.000 1.060 52 T CA 0.153 62.158 62.100 -0.158 0.000 1.040 52 T CB 0.472 69.279 68.868 -0.103 0.000 0.971 52 T HN 0.653 nan 8.240 nan 0.000 0.497 53 E N -0.065 120.028 120.200 -0.178 0.000 2.380 53 E HA 0.524 4.874 4.350 0.001 0.000 0.281 53 E C -1.974 174.563 176.600 -0.103 0.000 0.999 53 E CA -0.831 55.507 56.400 -0.105 0.000 0.800 53 E CB 2.046 31.712 29.700 -0.058 0.000 1.228 53 E HN 0.359 nan 8.360 nan 0.000 0.436 54 I N 3.142 123.679 120.570 -0.053 0.000 2.468 54 I HA 0.370 4.541 4.170 0.001 0.000 0.284 54 I C -0.888 175.227 176.117 -0.004 0.000 1.038 54 I CA -0.928 60.357 61.300 -0.025 0.000 1.083 54 I CB 1.565 39.552 38.000 -0.022 0.000 1.223 54 I HN 0.246 nan 8.210 nan 0.000 0.443 55 N N 6.191 124.903 118.700 0.019 0.000 2.706 55 N HA 0.400 5.140 4.740 0.001 0.000 0.240 55 N C 0.623 176.129 175.510 -0.008 0.000 1.039 55 N CA 0.191 53.243 53.050 0.003 0.000 0.888 55 N CB 2.033 40.521 38.487 0.001 0.000 1.128 55 N HN 1.033 nan 8.380 nan 0.000 0.512 56 G N 3.495 112.287 108.800 -0.013 0.000 2.557 56 G HA2 -0.381 3.579 3.960 0.001 0.000 0.292 56 G HA3 -0.381 3.579 3.960 0.001 0.000 0.292 56 G C 0.499 175.412 174.900 0.022 0.000 1.162 56 G CA 0.492 45.581 45.100 -0.019 0.000 0.964 56 G HN 0.619 nan 8.290 nan 0.000 0.541 57 N N 0.924 119.653 118.700 0.049 0.000 2.204 57 N HA 0.094 4.835 4.740 0.001 0.000 0.219 57 N C 0.066 175.722 175.510 0.242 0.000 1.151 57 N CA 0.196 53.314 53.050 0.114 0.000 0.867 57 N CB -0.052 38.496 38.487 0.102 0.000 1.043 57 N HN 0.788 nan 8.380 nan 0.000 0.516 58 H N 0.661 119.738 119.070 0.010 0.000 2.640 58 H HA 0.371 4.927 4.556 0.001 0.000 0.297 58 H C -0.677 174.659 175.328 0.015 0.000 1.073 58 H CA -0.680 55.377 56.048 0.016 0.000 1.305 58 H CB 1.690 31.456 29.762 0.006 0.000 1.404 58 H HN -0.120 nan 8.280 nan 0.000 0.459 59 V N 3.478 123.462 119.914 0.117 0.000 2.448 59 V HA 0.177 4.297 4.120 0.001 0.000 0.295 59 V C 0.146 176.234 176.094 -0.010 0.000 1.025 59 V CA -0.690 61.627 62.300 0.028 0.000 0.859 59 V CB 1.697 33.571 31.823 0.084 0.000 0.988 59 V HN 0.697 nan 8.190 nan 0.000 0.431 60 S N 4.227 119.788 115.700 -0.232 0.000 2.525 60 S HA 0.855 5.326 4.470 0.001 0.000 0.290 60 S C -0.905 173.366 174.600 -0.548 0.000 1.152 60 S CA -0.279 57.823 58.200 -0.162 0.000 1.072 60 S CB 0.886 64.046 63.200 -0.066 0.000 1.027 60 S HN 0.475 nan 8.310 nan 0.000 0.500 61 F N 0.584 120.571 119.950 0.062 0.000 2.588 61 F HA 0.400 4.927 4.527 0.001 0.000 0.310 61 F C -0.404 175.396 175.800 0.000 0.000 1.082 61 F CA -1.034 56.963 58.000 -0.004 0.000 0.929 61 F CB 1.578 40.510 39.000 -0.113 0.000 1.254 61 F HN 0.304 nan 8.300 nan 0.000 0.455 62 D N 2.643 123.133 120.400 0.150 0.000 2.256 62 D HA 0.527 5.168 4.640 0.001 0.000 0.240 62 D C -0.968 175.361 176.300 0.048 0.000 1.062 62 D CA -0.226 53.853 54.000 0.132 0.000 0.832 62 D CB 1.989 42.784 40.800 -0.008 0.000 1.135 62 D HN 0.195 nan 8.370 nan 0.000 0.484 63 L N 3.225 124.479 121.223 0.052 0.000 2.280 63 L HA 0.325 4.665 4.340 0.001 0.000 0.287 63 L C 0.390 177.285 176.870 0.041 0.000 1.023 63 L CA -0.467 54.342 54.840 -0.052 0.000 0.819 63 L CB 0.998 42.912 42.059 -0.241 0.000 1.212 63 L HN 0.188 nan 8.230 nan 0.000 0.420 64 M N 1.882 121.489 119.600 0.011 0.000 2.198 64 M HA 0.131 4.611 4.480 0.001 0.000 0.315 64 M C 1.573 177.889 176.300 0.027 0.000 1.134 64 M CA 0.140 55.463 55.300 0.038 0.000 1.171 64 M CB 0.474 33.074 32.600 -0.002 0.000 1.413 64 M HN 0.570 nan 8.290 nan 0.000 0.467 65 K N 1.012 121.437 120.400 0.041 0.000 2.063 65 K HA -0.221 4.099 4.320 0.001 0.000 0.208 65 K C 1.672 178.276 176.600 0.006 0.000 1.048 65 K CA 2.187 58.488 56.287 0.022 0.000 0.928 65 K CB -0.072 32.444 32.500 0.027 0.000 0.713 65 K HN 0.733 nan 8.250 nan 0.000 0.442 66 E N -0.152 120.050 120.200 0.003 0.000 2.077 66 E HA -0.163 4.187 4.350 0.001 0.000 0.193 66 E C 1.635 178.227 176.600 -0.012 0.000 0.989 66 E CA 1.709 58.107 56.400 -0.004 0.000 0.800 66 E CB -0.288 29.410 29.700 -0.003 0.000 0.746 66 E HN 0.052 nan 8.360 nan 0.000 0.452 67 T N 1.665 116.206 114.554 -0.022 0.000 2.720 67 T HA -0.130 4.220 4.350 0.001 0.000 0.268 67 T C 1.888 176.566 174.700 -0.037 0.000 1.037 67 T CA 1.605 63.683 62.100 -0.037 0.000 1.144 67 T CB -0.239 68.593 68.868 -0.060 0.000 0.864 67 T HN 0.166 nan 8.240 nan 0.000 0.444 68 L N 0.635 121.838 121.223 -0.032 0.000 2.083 68 L HA -0.071 4.270 4.340 0.001 0.000 0.209 68 L C 2.813 179.679 176.870 -0.007 0.000 1.083 68 L CA 1.371 56.198 54.840 -0.021 0.000 0.752 68 L CB -0.529 41.522 42.059 -0.013 0.000 0.899 68 L HN 0.213 nan 8.230 nan 0.000 0.433 69 R N 1.021 121.518 120.500 -0.005 0.000 2.075 69 R HA -0.086 4.254 4.340 0.001 0.000 0.226 69 R C 2.220 178.518 176.300 -0.003 0.000 1.114 69 R CA 1.316 57.415 56.100 -0.002 0.000 0.972 69 R CB -0.275 30.025 30.300 0.000 0.000 0.869 69 R HN 0.278 nan 8.270 nan 0.000 0.437 70 I N 1.540 122.105 120.570 -0.007 0.000 2.493 70 I HA -0.120 4.050 4.170 0.001 0.000 0.254 70 I C 1.200 177.311 176.117 -0.009 0.000 1.160 70 I CA 1.154 62.450 61.300 -0.007 0.000 1.445 70 I CB -0.176 37.819 38.000 -0.009 0.000 1.086 70 I HN 0.397 nan 8.210 nan 0.000 0.433 71 T N -2.168 112.379 114.554 -0.012 0.000 2.905 71 T HA 0.206 4.556 4.350 0.001 0.000 0.283 71 T C 0.635 175.334 174.700 -0.002 0.000 1.031 71 T CA -0.647 61.446 62.100 -0.012 0.000 1.002 71 T CB 1.240 70.094 68.868 -0.024 0.000 1.200 71 T HN 0.145 nan 8.240 nan 0.000 0.560 72 N N 0.130 118.832 118.700 0.002 0.000 2.461 72 N HA 0.055 4.796 4.740 0.001 0.000 0.188 72 N C 1.426 176.953 175.510 0.029 0.000 1.134 72 N CA 0.296 53.354 53.050 0.013 0.000 0.878 72 N CB -0.741 37.754 38.487 0.013 0.000 0.972 72 N HN 0.644 nan 8.380 nan 0.000 0.456 73 L N -0.515 120.726 121.223 0.031 0.000 2.275 73 L HA 0.083 4.423 4.340 0.001 0.000 0.215 73 L C 2.341 179.275 176.870 0.107 0.000 1.119 73 L CA 1.006 55.892 54.840 0.077 0.000 0.790 73 L CB -0.683 41.392 42.059 0.026 0.000 0.919 73 L HN 0.379 nan 8.230 nan 0.000 0.443 74 G N -0.190 108.640 108.800 0.051 0.000 2.462 74 G HA2 -0.222 3.738 3.960 0.001 0.000 0.220 74 G HA3 -0.222 3.738 3.960 0.001 0.000 0.220 74 G C 1.055 175.986 174.900 0.052 0.000 1.121 74 G CA 0.744 45.875 45.100 0.052 0.000 0.758 74 G HN 0.370 nan 8.290 nan 0.000 0.559 75 D N 0.126 120.550 120.400 0.041 0.000 2.339 75 D HA 0.107 4.748 4.640 0.001 0.000 0.217 75 D C 1.121 177.433 176.300 0.020 0.000 1.050 75 D CA -0.141 53.875 54.000 0.026 0.000 0.856 75 D CB 0.409 41.219 40.800 0.018 0.000 0.922 75 D HN 0.258 nan 8.370 nan 0.000 0.518 76 L N 1.572 122.813 121.223 0.030 0.000 2.483 76 L HA 0.063 4.403 4.340 0.001 0.000 0.275 76 L C 0.930 177.770 176.870 -0.050 0.000 1.220 76 L CA 0.330 55.163 54.840 -0.012 0.000 0.833 76 L CB 0.277 42.320 42.059 -0.026 0.000 1.102 76 L HN -0.098 nan 8.230 nan 0.000 0.490 77 K N 0.556 120.913 120.400 -0.071 0.000 2.328 77 K HA 0.556 4.877 4.320 0.001 0.000 0.246 77 K C -0.962 175.560 176.600 -0.130 0.000 0.955 77 K CA -1.029 55.207 56.287 -0.085 0.000 0.817 77 K CB 1.770 34.240 32.500 -0.050 0.000 1.208 77 K HN 0.170 nan 8.250 nan 0.000 0.432 78 V N 1.818 121.649 119.914 -0.139 0.000 2.726 78 V HA 0.027 4.147 4.120 0.001 0.000 0.304 78 V C 1.482 177.481 176.094 -0.159 0.000 1.115 78 V CA 1.994 64.197 62.300 -0.161 0.000 1.264 78 V CB -0.131 31.617 31.823 -0.124 0.000 0.867 78 V HN 1.173 nan 8.190 nan 0.000 0.498 79 G N 3.319 111.982 108.800 -0.228 0.000 2.195 79 G HA2 -0.185 3.776 3.960 0.001 0.000 0.246 79 G HA3 -0.185 3.776 3.960 0.001 0.000 0.246 79 G C -0.060 174.661 174.900 -0.298 0.000 0.984 79 G CA 0.084 45.032 45.100 -0.253 0.000 0.633 79 G HN 0.689 nan 8.290 nan 0.000 0.525 80 D N -0.353 119.903 120.400 -0.240 0.000 2.344 80 D HA 0.500 5.140 4.640 0.001 0.000 0.244 80 D C 0.059 176.187 176.300 -0.287 0.000 1.134 80 D CA 0.100 54.011 54.000 -0.147 0.000 0.930 80 D CB 0.454 41.218 40.800 -0.060 0.000 1.175 80 D HN 0.295 nan 8.370 nan 0.000 0.437 81 W N 0.604 121.880 121.300 -0.041 0.000 2.478 81 W HA 0.423 5.082 4.660 -0.001 0.000 0.318 81 W C -0.343 176.145 176.519 -0.052 0.000 1.062 81 W CA -0.908 56.410 57.345 -0.046 0.000 1.210 81 W CB 1.203 30.642 29.460 -0.036 0.000 1.325 81 W HN 0.031 nan 8.180 nan 0.000 0.496 82 V N 1.568 121.558 119.914 0.127 0.000 2.513 82 V HA 0.503 4.624 4.120 0.001 0.000 0.299 82 V C 0.048 176.153 176.094 0.019 0.000 1.035 82 V CA -1.298 61.024 62.300 0.037 0.000 0.889 82 V CB 1.084 32.884 31.823 -0.038 0.000 0.988 82 V HN 0.506 nan 8.190 nan 0.000 0.440 83 N N 2.939 121.640 118.700 0.003 0.000 2.356 83 N HA 0.291 5.031 4.740 0.001 0.000 0.252 83 N C -0.171 175.277 175.510 -0.103 0.000 1.241 83 N CA 0.408 53.441 53.050 -0.027 0.000 0.861 83 N CB 1.201 39.671 38.487 -0.029 0.000 1.075 83 N HN 1.093 nan 8.380 nan 0.000 0.461 84 V N -1.182 118.677 119.914 -0.090 0.000 2.789 84 V HA 0.669 4.789 4.120 0.001 0.000 0.311 84 V C -0.343 175.729 176.094 -0.035 0.000 1.073 84 V CA -0.877 61.341 62.300 -0.136 0.000 0.921 84 V CB 2.360 34.080 31.823 -0.172 0.000 1.009 84 V HN 0.662 nan 8.190 nan 0.000 0.426 85 E N 2.517 122.716 120.200 -0.002 0.000 2.287 85 E HA 0.464 4.814 4.350 0.001 0.000 0.274 85 E C -0.833 175.915 176.600 0.247 0.000 0.896 85 E CA -0.799 55.671 56.400 0.116 0.000 0.788 85 E CB 2.188 31.966 29.700 0.131 0.000 1.244 85 E HN 0.838 nan 8.360 nan 0.000 0.408 86 R N 1.293 121.930 120.500 0.227 0.000 2.679 86 R HA 0.506 4.846 4.340 0.001 0.000 0.269 86 R C 0.226 176.672 176.300 0.244 0.000 1.076 86 R CA 0.014 56.268 56.100 0.256 0.000 1.160 86 R CB 0.784 31.176 30.300 0.154 0.000 1.054 86 R HN 0.463 nan 8.270 nan 0.000 0.507 87 A N 0.000 122.875 122.820 0.092 0.000 2.254 87 A HA 0.000 4.320 4.320 0.001 0.000 0.244 87 A CA 0.000 51.917 52.037 -0.200 0.000 0.836 87 A CB 0.000 18.672 19.000 -0.547 0.000 0.831 87 A HN 0.000 nan 8.150 nan 0.000 0.486