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 1wqj_1_B DATA FIRST_RESID 3 DATA SEQUENCE AIHcPPcSEE KLARcRPPVG cEELVREPGc GccATcALGL GMPcGVYTPR DATA SEQUENCE cGSGLRcYPP RGVEKPLHTL MHGQGVcMEL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.602 177.584 0.030 0.000 1.274 3 A CA 0.000 52.078 52.037 0.068 0.000 0.836 3 A CB 0.000 19.052 19.000 0.087 0.000 0.831 4 I N 2.639 123.150 120.570 -0.099 0.000 2.312 4 I HA 0.371 4.541 4.170 0.001 0.000 0.291 4 I C -0.056 175.925 176.117 -0.226 0.000 1.031 4 I CA 0.277 61.529 61.300 -0.081 0.000 1.293 4 I CB -0.071 37.885 38.000 -0.073 0.000 1.403 4 I HN 0.302 nan 8.210 nan 0.000 0.484 5 H N 3.786 122.852 119.070 -0.008 0.000 2.771 5 H HA 0.337 4.893 4.556 0.001 0.000 0.367 5 H C -0.508 174.815 175.328 -0.007 0.000 1.172 5 H CA -0.491 55.551 56.048 -0.008 0.000 1.186 5 H CB 2.343 32.101 29.762 -0.008 0.000 1.790 5 H HN 0.495 nan 8.280 nan 0.000 0.556 6 c N 2.849 121.532 118.600 0.138 0.000 2.679 6 c HA 0.070 4.641 4.570 0.001 0.000 0.417 6 c C -1.492 172.637 174.090 0.065 0.000 1.302 6 c CA -0.753 55.619 56.329 0.073 0.000 1.973 6 c CB -0.826 41.718 42.510 0.056 0.000 2.715 6 c HN 0.524 nan 8.230 nan 0.000 0.628 7 P HA 0.156 nan 4.420 nan 0.000 0.265 7 P C -2.347 174.965 177.300 0.019 0.000 1.187 7 P CA -0.477 62.639 63.100 0.026 0.000 0.766 7 P CB -0.400 31.311 31.700 0.019 0.000 0.820 8 P HA 0.042 nan 4.420 nan 0.000 0.267 8 P C -0.631 176.670 177.300 0.003 0.000 1.200 8 P CA 0.023 63.123 63.100 0.000 0.000 0.772 8 P CB 0.332 32.028 31.700 -0.007 0.000 0.855 9 c N 2.515 121.115 118.600 0.001 0.000 2.325 9 c HA 0.347 4.918 4.570 0.001 0.000 0.347 9 c C 1.105 175.194 174.090 -0.001 0.000 1.263 9 c CA -0.349 55.981 56.329 0.002 0.000 1.806 9 c CB -0.682 41.829 42.510 0.002 0.000 2.405 9 c HN 0.679 nan 8.230 nan 0.000 0.537 10 S N 2.360 118.060 115.700 0.000 0.000 2.579 10 S HA 0.341 4.812 4.470 0.001 0.000 0.275 10 S C 1.117 175.716 174.600 -0.001 0.000 1.345 10 S CA 0.479 58.679 58.200 -0.001 0.000 1.031 10 S CB 0.784 63.983 63.200 -0.000 0.000 0.892 10 S HN 0.883 nan 8.310 nan 0.000 0.529 11 E N 1.052 121.251 120.200 -0.002 0.000 2.153 11 E HA -0.141 4.209 4.350 0.001 0.000 0.194 11 E C 1.830 178.430 176.600 -0.001 0.000 0.988 11 E CA 1.556 57.955 56.400 -0.002 0.000 0.811 11 E CB -0.917 nan 29.700 nan 0.000 0.746 11 E HN 0.835 nan 8.360 nan 0.000 0.466 12 E N -0.056 120.143 120.200 -0.001 0.000 2.047 12 E HA -0.140 4.211 4.350 0.001 0.000 0.191 12 E C 2.279 178.879 176.600 0.001 0.000 0.987 12 E CA 1.127 57.527 56.400 -0.000 0.000 0.799 12 E CB -0.104 29.596 29.700 -0.000 0.000 0.752 12 E HN 0.469 nan 8.360 nan 0.000 0.449 13 K N 0.501 120.902 120.400 0.001 0.000 2.032 13 K HA -0.122 4.199 4.320 0.001 0.000 0.209 13 K C 2.377 178.978 176.600 0.002 0.000 1.048 13 K CA 0.911 57.200 56.287 0.002 0.000 0.927 13 K CB -0.205 32.297 32.500 0.002 0.000 0.712 13 K HN 0.098 nan 8.250 nan 0.000 0.441 14 L N 0.177 121.400 121.223 0.001 0.000 2.083 14 L HA -0.180 4.161 4.340 0.001 0.000 0.209 14 L C 2.410 179.281 176.870 0.001 0.000 1.083 14 L CA 1.163 56.003 54.840 0.001 0.000 0.752 14 L CB -0.436 41.623 42.059 -0.000 0.000 0.899 14 L HN 0.200 nan 8.230 nan 0.000 0.433 15 A N 0.100 122.920 122.820 0.000 0.000 2.119 15 A HA -0.056 4.265 4.320 0.001 0.000 0.216 15 A C 2.535 180.120 177.584 0.001 0.000 1.152 15 A CA 1.314 53.352 52.037 0.000 0.000 0.708 15 A CB -0.623 18.377 19.000 -0.000 0.000 0.805 15 A HN 0.404 nan 8.150 nan 0.000 0.460 16 R N -1.218 119.283 120.500 0.001 0.000 2.297 16 R HA 0.244 4.585 4.340 0.001 0.000 0.197 16 R C 0.710 177.012 176.300 0.002 0.000 0.943 16 R CA 0.731 56.832 56.100 0.001 0.000 1.038 16 R CB -1.937 nan 30.300 nan 0.000 0.957 16 R HN 0.520 nan 8.270 nan 0.000 0.484 17 c N 1.545 120.146 118.600 0.002 0.000 2.642 17 c HA 0.278 4.849 4.570 0.001 0.000 0.420 17 c C 0.727 174.819 174.090 0.002 0.000 1.349 17 c CA -0.556 55.775 56.329 0.003 0.000 1.821 17 c CB -0.172 42.339 42.510 0.003 0.000 2.637 17 c HN 0.599 nan 8.230 nan 0.000 0.605 18 R N 3.115 123.617 120.500 0.003 0.000 2.210 18 R HA 0.247 4.587 4.340 0.001 0.000 0.338 18 R C -2.291 174.011 176.300 0.003 0.000 1.062 18 R CA -0.888 55.213 56.100 0.003 0.000 0.902 18 R CB 0.343 30.645 30.300 0.003 0.000 1.050 18 R HN 0.547 nan 8.270 nan 0.000 0.461 19 P HA 0.067 nan 4.420 nan 0.000 0.267 19 P C -2.318 174.984 177.300 0.003 0.000 1.205 19 P CA -0.976 62.125 63.100 0.002 0.000 0.765 19 P CB 0.195 31.896 31.700 0.002 0.000 0.828 20 P HA 0.088 nan 4.420 nan 0.000 0.278 20 P C -0.746 176.556 177.300 0.003 0.000 1.238 20 P CA -0.247 62.855 63.100 0.003 0.000 0.794 20 P CB 0.763 32.465 31.700 0.004 0.000 0.955 21 V N -0.604 119.312 119.914 0.003 0.000 2.427 21 V HA 0.704 4.825 4.120 0.001 0.000 0.286 21 V C 0.885 176.981 176.094 0.003 0.000 1.034 21 V CA 0.355 62.657 62.300 0.003 0.000 0.893 21 V CB 0.328 32.153 31.823 0.003 0.000 0.982 21 V HN 0.969 nan 8.190 nan 0.000 0.452 22 G N 3.320 112.122 108.800 0.003 0.000 2.147 22 G HA2 -0.223 3.737 3.960 0.001 0.000 0.244 22 G HA3 -0.223 3.737 3.960 0.001 0.000 0.244 22 G C 0.260 175.162 174.900 0.003 0.000 1.005 22 G CA 0.035 45.137 45.100 0.003 0.000 0.713 22 G HN 1.283 nan 8.290 nan 0.000 0.515 23 c N 0.528 119.130 118.600 0.003 0.000 2.632 23 c HA 0.337 4.908 4.570 0.001 0.000 0.415 23 c C 1.896 175.988 174.090 0.003 0.000 1.332 23 c CA -0.064 56.267 56.329 0.003 0.000 1.874 23 c CB 0.536 43.048 42.510 0.003 0.000 2.596 23 c HN 0.636 nan 8.230 nan 0.000 0.590 24 E N 0.724 120.927 120.200 0.003 0.000 2.150 24 E HA -0.114 4.237 4.350 0.001 0.000 0.193 24 E C 0.697 177.299 176.600 0.003 0.000 0.985 24 E CA 0.966 57.368 56.400 0.003 0.000 0.814 24 E CB 0.317 30.020 29.700 0.004 0.000 0.752 24 E HN 0.805 nan 8.360 nan 0.000 0.466 25 E N 0.070 120.271 120.200 0.003 0.000 2.352 25 E HA 0.262 4.613 4.350 0.001 0.000 0.280 25 E C -1.463 175.138 176.600 0.001 0.000 0.930 25 E CA -0.387 56.014 56.400 0.002 0.000 0.765 25 E CB 1.292 30.993 29.700 0.002 0.000 1.219 25 E HN -0.065 nan 8.360 nan 0.000 0.434 26 L N 3.262 124.485 121.223 0.001 0.000 2.357 26 L HA 0.684 5.025 4.340 0.001 0.000 0.273 26 L C -0.161 176.708 176.870 -0.001 0.000 1.080 26 L CA -0.884 53.956 54.840 0.000 0.000 0.803 26 L CB 1.376 43.435 42.059 0.000 0.000 1.174 26 L HN 0.459 nan 8.230 nan 0.000 0.443 27 V N -0.254 119.659 119.914 -0.001 0.000 3.147 27 V HA 0.548 4.668 4.120 0.001 0.000 0.306 27 V C -0.489 175.604 176.094 -0.002 0.000 1.209 27 V CA -1.184 61.114 62.300 -0.003 0.000 1.023 27 V CB 1.822 33.641 31.823 -0.006 0.000 1.059 27 V HN 0.775 nan 8.190 nan 0.000 0.435 28 R N 0.921 121.419 120.500 -0.003 0.000 2.594 28 R HA 0.293 4.634 4.340 0.001 0.000 0.272 28 R C 0.382 176.681 176.300 -0.002 0.000 1.074 28 R CA -0.167 55.932 56.100 -0.001 0.000 1.105 28 R CB 0.507 30.807 30.300 -0.001 0.000 1.008 28 R HN 0.910 nan 8.270 nan 0.000 0.472 29 E N 3.741 123.943 120.200 0.002 0.000 2.485 29 E HA -0.067 4.283 4.350 0.001 0.000 0.266 29 E C -1.968 174.633 176.600 0.002 0.000 1.090 29 E CA -0.707 55.697 56.400 0.006 0.000 0.987 29 E CB 0.223 29.929 29.700 0.011 0.000 0.974 29 E HN 0.471 nan 8.360 nan 0.000 0.455 30 P HA 0.026 nan 4.420 nan 0.000 0.274 30 P C 0.595 177.893 177.300 -0.003 0.000 1.246 30 P CA 0.346 63.440 63.100 -0.010 0.000 0.795 30 P CB 0.679 32.375 31.700 -0.006 0.000 1.006 31 G N 0.547 109.332 108.800 -0.026 0.000 2.591 31 G HA2 -0.302 3.658 3.960 0.001 0.000 0.298 31 G HA3 -0.302 3.658 3.960 0.001 0.000 0.298 31 G C 0.544 175.442 174.900 -0.002 0.000 1.195 31 G CA 0.369 45.460 45.100 -0.014 0.000 0.989 31 G HN 0.613 nan 8.290 nan 0.000 0.551 32 c N 3.105 121.711 118.600 0.011 0.000 2.778 32 c HA 0.600 5.171 4.570 0.001 0.000 0.294 32 c C 1.766 175.865 174.090 0.015 0.000 1.331 32 c CA -0.125 56.212 56.329 0.014 0.000 1.741 32 c CB -0.857 41.663 42.510 0.017 0.000 2.106 32 c HN 1.112 nan 8.230 nan 0.000 0.603 33 G N -0.518 108.291 108.800 0.015 0.000 2.484 33 G HA2 0.170 4.131 3.960 0.001 0.000 0.235 33 G HA3 0.170 4.131 3.960 0.001 0.000 0.235 33 G C 0.697 175.604 174.900 0.011 0.000 1.282 33 G CA 0.004 45.112 45.100 0.014 0.000 0.857 33 G HN 0.575 nan 8.290 nan 0.000 0.571 34 c N 0.841 119.447 118.600 0.009 0.000 2.780 34 c HA 0.216 4.787 4.570 0.001 0.000 0.267 34 c C 1.414 175.508 174.090 0.005 0.000 1.266 34 c CA -0.563 55.770 56.329 0.007 0.000 1.709 34 c CB -1.330 41.184 42.510 0.006 0.000 1.975 34 c HN 0.668 nan 8.230 nan 0.000 0.582 35 c N 0.842 119.445 118.600 0.006 0.000 2.354 35 c HA 0.801 5.372 4.570 0.001 0.000 0.381 35 c C 0.810 174.903 174.090 0.004 0.000 1.240 35 c CA -0.690 55.642 56.329 0.005 0.000 2.089 35 c CB 0.413 42.926 42.510 0.005 0.000 2.234 35 c HN 0.580 nan 8.230 nan 0.000 0.544 36 A N 0.699 123.521 122.820 0.004 0.000 2.306 36 A HA 0.812 5.133 4.320 0.001 0.000 0.330 36 A C 0.095 177.681 177.584 0.004 0.000 1.146 36 A CA -0.062 51.977 52.037 0.003 0.000 0.827 36 A CB 0.593 19.594 19.000 0.002 0.000 1.178 36 A HN 1.046 nan 8.150 nan 0.000 0.490 37 T N -2.151 112.405 114.554 0.003 0.000 2.864 37 T HA 0.549 4.900 4.350 0.001 0.000 0.289 37 T C -0.162 174.540 174.700 0.003 0.000 1.082 37 T CA -0.687 61.416 62.100 0.004 0.000 1.009 37 T CB 0.557 69.429 68.868 0.006 0.000 1.234 37 T HN 0.738 nan 8.240 nan 0.000 0.526 38 c N 1.977 120.579 118.600 0.004 0.000 2.539 38 c HA 0.783 5.353 4.570 0.001 0.000 0.392 38 c C 1.383 175.474 174.090 0.003 0.000 1.269 38 c CA -0.511 55.821 56.329 0.003 0.000 2.250 38 c CB -0.391 42.122 42.510 0.004 0.000 2.584 38 c HN 1.086 nan 8.230 nan 0.000 0.589 39 A N 3.226 126.047 122.820 0.002 0.000 2.371 39 A HA 0.540 4.861 4.320 0.001 0.000 0.257 39 A C -0.123 177.462 177.584 0.002 0.000 1.089 39 A CA -0.287 51.750 52.037 0.000 0.000 0.794 39 A CB 0.130 19.130 19.000 -0.001 0.000 1.029 39 A HN 0.872 nan 8.150 nan 0.000 0.488 40 L N 2.071 123.295 121.223 0.001 0.000 2.397 40 L HA 0.422 4.762 4.340 0.001 0.000 0.271 40 L C 1.193 178.067 176.870 0.006 0.000 1.148 40 L CA -0.201 54.642 54.840 0.005 0.000 0.825 40 L CB 0.584 42.645 42.059 0.004 0.000 1.117 40 L HN 0.858 nan 8.230 nan 0.000 0.456 41 G N 1.433 110.238 108.800 0.010 0.000 2.531 41 G HA2 0.394 4.355 3.960 0.001 0.000 0.313 41 G HA3 0.394 4.355 3.960 0.001 0.000 0.313 41 G C -0.587 174.323 174.900 0.017 0.000 1.238 41 G CA -0.673 44.434 45.100 0.012 0.000 0.994 41 G HN 0.330 nan 8.290 nan 0.000 0.493 42 L N 0.478 121.713 121.223 0.019 0.000 2.640 42 L HA 0.371 4.711 4.340 0.001 0.000 0.280 42 L C 1.902 178.787 176.870 0.024 0.000 1.229 42 L CA 1.806 56.661 54.840 0.025 0.000 0.919 42 L CB -0.116 41.956 42.059 0.022 0.000 1.168 42 L HN 2.091 nan 8.230 nan 0.000 0.496 43 G N 2.905 111.724 108.800 0.031 0.000 2.184 43 G HA2 -0.302 3.658 3.960 0.001 0.000 0.264 43 G HA3 -0.302 3.658 3.960 0.001 0.000 0.264 43 G C 0.317 175.233 174.900 0.027 0.000 0.975 43 G CA 0.451 45.569 45.100 0.029 0.000 0.642 43 G HN 0.659 nan 8.290 nan 0.000 0.536 44 M N 1.234 120.849 119.600 0.025 0.000 2.242 44 M HA 0.320 4.801 4.480 0.001 0.000 0.344 44 M C -1.999 174.317 176.300 0.027 0.000 1.140 44 M CA -1.558 53.756 55.300 0.023 0.000 1.160 44 M CB 0.341 32.952 32.600 0.018 0.000 1.491 44 M HN -0.104 nan 8.290 nan 0.000 0.459 45 P HA 0.109 nan 4.420 nan 0.000 0.269 45 P C -1.142 176.174 177.300 0.027 0.000 1.209 45 P CA -0.432 62.687 63.100 0.032 0.000 0.776 45 P CB 0.362 32.082 31.700 0.034 0.000 0.876 46 c N 0.273 118.889 118.600 0.027 0.000 3.307 46 c HA 0.988 5.558 4.570 0.001 0.000 0.333 46 c C -0.058 174.037 174.090 0.008 0.000 1.291 46 c CA -0.047 56.289 56.329 0.012 0.000 1.273 46 c CB 1.400 43.907 42.510 -0.004 0.000 1.580 46 c HN 0.788 nan 8.230 nan 0.000 0.481 47 G N 0.190 108.982 108.800 -0.013 0.000 2.494 47 G HA2 0.514 4.475 3.960 0.001 0.000 0.308 47 G HA3 0.514 4.475 3.960 0.001 0.000 0.308 47 G C -0.000 174.832 174.900 -0.112 0.000 1.263 47 G CA 0.240 45.315 45.100 -0.042 0.000 0.840 47 G HN 1.318 nan 8.290 nan 0.000 0.479 48 V N -0.350 119.435 119.914 -0.216 0.000 2.469 48 V HA -0.110 4.011 4.120 0.001 0.000 0.251 48 V C 1.887 177.635 176.094 -0.575 0.000 1.064 48 V CA 1.957 63.976 62.300 -0.468 0.000 1.066 48 V CB -0.789 30.615 31.823 -0.699 0.000 0.667 48 V HN 0.563 nan 8.190 nan 0.000 0.461 49 Y N -0.316 119.959 120.300 -0.042 0.000 2.467 49 Y HA 0.197 4.748 4.550 0.001 0.000 0.250 49 Y C 1.602 177.489 175.900 -0.021 0.000 1.155 49 Y CA 0.076 58.157 58.100 -0.032 0.000 1.249 49 Y CB 0.000 38.438 38.460 -0.037 0.000 1.146 49 Y HN 0.313 nan 8.280 nan 0.000 0.524 50 T N -1.761 112.839 114.554 0.076 0.000 2.770 50 T HA 0.355 4.706 4.350 0.001 0.000 0.281 50 T C -2.444 172.268 174.700 0.020 0.000 0.981 50 T CA -2.018 60.112 62.100 0.049 0.000 0.955 50 T CB 1.016 69.904 68.868 0.033 0.000 1.060 50 T HN -0.233 nan 8.240 nan 0.000 0.531 51 P HA 0.236 nan 4.420 nan 0.000 0.270 51 P C -0.203 177.091 177.300 -0.010 0.000 1.227 51 P CA -0.400 62.702 63.100 0.004 0.000 0.788 51 P CB 0.342 32.047 31.700 0.007 0.000 0.926 52 R N 0.320 120.810 120.500 -0.016 0.000 2.490 52 R HA 0.317 4.657 4.340 0.001 0.000 0.278 52 R C -0.258 176.029 176.300 -0.022 0.000 1.069 52 R CA -0.511 55.573 56.100 -0.028 0.000 1.080 52 R CB 0.182 30.464 30.300 -0.030 0.000 1.030 52 R HN 0.492 nan 8.270 nan 0.000 0.491 53 c N 1.985 120.567 118.600 -0.030 0.000 2.676 53 c HA 0.233 4.804 4.570 0.001 0.000 0.416 53 c C 1.563 175.642 174.090 -0.018 0.000 1.299 53 c CA -0.405 55.911 56.329 -0.022 0.000 2.048 53 c CB 0.185 42.676 42.510 -0.032 0.000 2.713 53 c HN 0.899 nan 8.230 nan 0.000 0.624 54 G N 1.842 110.637 108.800 -0.008 0.000 2.553 54 G HA2 0.447 4.408 3.960 0.001 0.000 0.278 54 G HA3 0.447 4.408 3.960 0.001 0.000 0.278 54 G C 0.045 174.943 174.900 -0.004 0.000 1.349 54 G CA -0.153 44.944 45.100 -0.005 0.000 1.037 54 G HN 1.006 nan 8.290 nan 0.000 0.508 55 S N -1.678 114.021 115.700 -0.001 0.000 2.572 55 S HA 0.425 4.896 4.470 0.001 0.000 0.279 55 S C 1.370 175.973 174.600 0.005 0.000 1.341 55 S CA 0.519 58.719 58.200 0.000 0.000 1.043 55 S CB 0.984 64.185 63.200 0.001 0.000 0.887 55 S HN 2.384 nan 8.310 nan 0.000 0.516 56 G N 1.388 110.192 108.800 0.007 0.000 2.189 56 G HA2 -0.222 3.739 3.960 0.001 0.000 0.267 56 G HA3 -0.222 3.739 3.960 0.001 0.000 0.267 56 G C -0.168 174.747 174.900 0.025 0.000 0.975 56 G CA 0.611 45.721 45.100 0.016 0.000 0.644 56 G HN 0.809 nan 8.290 nan 0.000 0.537 57 L N -1.070 120.163 121.223 0.016 0.000 2.341 57 L HA 0.869 5.210 4.340 0.001 0.000 0.267 57 L C 0.336 177.197 176.870 -0.014 0.000 1.009 57 L CA -1.244 53.609 54.840 0.022 0.000 0.819 57 L CB 2.216 44.285 42.059 0.017 0.000 1.323 57 L HN 0.210 nan 8.230 nan 0.000 0.425 58 R N 0.652 121.136 120.500 -0.027 0.000 2.673 58 R HA 0.419 4.759 4.340 0.001 0.000 0.281 58 R C -1.422 174.733 176.300 -0.242 0.000 0.991 58 R CA -0.578 55.405 56.100 -0.196 0.000 0.896 58 R CB 1.902 31.979 30.300 -0.371 0.000 1.201 58 R HN 0.747 nan 8.270 nan 0.000 0.457 59 c N 5.287 123.734 118.600 -0.255 0.000 2.540 59 c HA 0.380 4.951 4.570 0.001 0.000 0.377 59 c C -0.799 173.130 174.090 -0.268 0.000 1.274 59 c CA -0.028 56.197 56.329 -0.173 0.000 1.718 59 c CB -1.495 40.945 42.510 -0.117 0.000 2.391 59 c HN 0.682 nan 8.230 nan 0.000 0.565 60 Y N 5.870 126.170 120.300 -0.000 0.000 2.446 60 Y HA 0.454 5.004 4.550 0.001 0.000 0.338 60 Y C -1.754 174.152 175.900 0.010 0.000 1.055 60 Y CA -2.396 55.706 58.100 0.003 0.000 1.101 60 Y CB 1.227 39.689 38.460 0.003 0.000 1.221 60 Y HN 0.541 nan 8.280 nan 0.000 0.460 61 P HA 0.110 nan 4.420 nan 0.000 0.272 61 P C -2.568 174.799 177.300 0.112 0.000 1.230 61 P CA -1.145 62.031 63.100 0.126 0.000 0.788 61 P CB 0.002 31.766 31.700 0.106 0.000 0.949 62 P HA 0.138 nan 4.420 nan 0.000 0.272 62 P C -0.370 176.950 177.300 0.034 0.000 1.223 62 P CA -0.396 62.736 63.100 0.053 0.000 0.784 62 P CB 0.304 32.032 31.700 0.047 0.000 0.923 63 R N 0.972 121.479 120.500 0.013 0.000 2.585 63 R HA 0.307 4.648 4.340 0.001 0.000 0.275 63 R C 0.943 177.247 176.300 0.006 0.000 1.018 63 R CA 0.325 56.425 56.100 -0.000 0.000 1.072 63 R CB -1.185 29.107 30.300 -0.014 0.000 0.953 63 R HN 0.765 nan 8.270 nan 0.000 0.419 64 G N 1.609 110.412 108.800 0.004 0.000 2.212 64 G HA2 -0.345 3.616 3.960 0.001 0.000 0.266 64 G HA3 -0.345 3.616 3.960 0.001 0.000 0.266 64 G C 0.329 175.233 174.900 0.007 0.000 0.978 64 G CA 0.167 45.269 45.100 0.003 0.000 0.632 64 G HN 1.063 nan 8.290 nan 0.000 0.537 65 V N -2.332 117.591 119.914 0.015 0.000 2.901 65 V HA 0.653 4.773 4.120 0.001 0.000 0.307 65 V C 1.416 177.514 176.094 0.008 0.000 1.084 65 V CA 1.505 63.813 62.300 0.014 0.000 1.184 65 V CB 0.535 32.377 31.823 0.032 0.000 0.941 65 V HN 1.240 nan 8.190 nan 0.000 0.493 66 E N 2.864 123.059 120.200 -0.008 0.000 2.152 66 E HA -0.010 4.341 4.350 0.001 0.000 0.192 66 E C 1.308 177.902 176.600 -0.010 0.000 0.983 66 E CA 1.468 57.859 56.400 -0.015 0.000 0.818 66 E CB -0.161 29.520 29.700 -0.031 0.000 0.758 66 E HN 0.862 nan 8.360 nan 0.000 0.467 67 K N 0.125 120.518 120.400 -0.011 0.000 2.679 67 K HA 0.250 4.570 4.320 0.001 0.000 0.188 67 K C -2.294 174.353 176.600 0.078 0.000 1.055 67 K CA -1.659 54.639 56.287 0.017 0.000 1.006 67 K CB 2.185 34.660 32.500 -0.041 0.000 1.317 67 K HN 0.007 nan 8.250 nan 0.000 0.584 68 P HA -0.179 nan 4.420 nan 0.000 0.215 68 P C 1.034 178.390 177.300 0.092 0.000 1.153 68 P CA 1.131 64.279 63.100 0.080 0.000 0.853 68 P CB 0.280 32.018 31.700 0.064 0.000 0.788 69 L N -1.767 119.507 121.223 0.084 0.000 2.056 69 L HA -0.176 4.164 4.340 0.001 0.000 0.207 69 L C 2.758 179.684 176.870 0.093 0.000 1.078 69 L CA 1.537 56.415 54.840 0.062 0.000 0.749 69 L CB -1.181 40.902 42.059 0.040 0.000 0.901 69 L HN 0.087 nan 8.230 nan 0.000 0.433 70 H N 0.209 119.300 119.070 0.036 0.000 2.352 70 H HA -0.204 4.352 4.556 0.001 0.000 0.299 70 H C 2.398 177.804 175.328 0.129 0.000 1.097 70 H CA 2.249 58.340 56.048 0.073 0.000 1.311 70 H CB 0.110 29.939 29.762 0.112 0.000 1.377 70 H HN 0.377 nan 8.280 nan 0.000 0.504 71 T N -0.995 113.762 114.554 0.339 0.000 2.788 71 T HA -0.146 4.205 4.350 0.001 0.000 0.268 71 T C 2.133 176.915 174.700 0.137 0.000 1.044 71 T CA 1.471 63.731 62.100 0.266 0.000 1.139 71 T CB -0.586 68.396 68.868 0.191 0.000 0.867 71 T HN 0.366 nan 8.240 nan 0.000 0.454 72 L N -0.170 121.096 121.223 0.072 0.000 2.093 72 L HA -0.007 4.333 4.340 0.001 0.000 0.208 72 L C 3.078 179.926 176.870 -0.036 0.000 1.085 72 L CA 1.017 55.864 54.840 0.011 0.000 0.755 72 L CB -0.660 41.388 42.059 -0.020 0.000 0.904 72 L HN 0.217 nan 8.230 nan 0.000 0.435 73 M N -0.748 118.799 119.600 -0.088 0.000 2.149 73 M HA -0.226 4.255 4.480 0.001 0.000 0.261 73 M C 1.657 177.864 176.300 -0.154 0.000 1.064 73 M CA 1.863 57.071 55.300 -0.153 0.000 1.102 73 M CB -1.290 31.128 32.600 -0.302 0.000 1.369 73 M HN 0.321 nan 8.290 nan 0.000 0.408 74 H N -0.808 118.255 119.070 -0.011 0.000 2.524 74 H HA 0.311 4.868 4.556 0.001 0.000 0.280 74 H C 1.111 176.458 175.328 0.032 0.000 1.018 74 H CA 0.303 56.345 56.048 -0.010 0.000 1.165 74 H CB -0.113 29.602 29.762 -0.078 0.000 1.411 74 H HN 0.605 nan 8.280 nan 0.000 0.569 75 G N 1.096 109.970 108.800 0.122 0.000 2.176 75 G HA2 -0.289 3.672 3.960 0.001 0.000 0.252 75 G HA3 -0.289 3.672 3.960 0.001 0.000 0.252 75 G C 0.721 175.671 174.900 0.083 0.000 1.024 75 G CA 0.091 45.245 45.100 0.091 0.000 0.755 75 G HN 0.366 nan 8.290 nan 0.000 0.507 76 Q N -0.067 119.792 119.800 0.098 0.000 2.189 76 Q HA 0.336 4.677 4.340 0.001 0.000 0.221 76 Q C 1.391 177.438 176.000 0.078 0.000 0.848 76 Q CA 0.429 56.286 55.803 0.089 0.000 1.007 76 Q CB 0.607 29.409 28.738 0.107 0.000 1.116 76 Q HN 0.654 nan 8.270 nan 0.000 0.481 77 G N 0.533 109.373 108.800 0.066 0.000 2.616 77 G HA2 0.414 4.374 3.960 0.001 0.000 0.268 77 G HA3 0.414 4.374 3.960 0.001 0.000 0.268 77 G C -0.579 174.357 174.900 0.059 0.000 1.213 77 G CA -0.218 44.920 45.100 0.063 0.000 0.926 77 G HN 0.142 nan 8.290 nan 0.000 0.523 78 V N -1.623 118.335 119.914 0.074 0.000 2.925 78 V HA 0.523 4.644 4.120 0.001 0.000 0.311 78 V C -0.342 175.799 176.094 0.078 0.000 1.104 78 V CA -1.121 61.218 62.300 0.065 0.000 0.954 78 V CB 1.405 33.264 31.823 0.059 0.000 1.022 78 V HN 0.881 nan 8.190 nan 0.000 0.427 79 c N 7.281 125.914 118.600 0.054 0.000 2.624 79 c HA 0.581 5.151 4.570 0.001 0.000 0.397 79 c C 0.411 174.551 174.090 0.084 0.000 1.331 79 c CA -0.177 56.182 56.329 0.050 0.000 1.716 79 c CB -1.521 41.004 42.510 0.026 0.000 2.452 79 c HN 0.872 nan 8.230 nan 0.000 0.586 80 M N 1.816 121.501 119.600 0.142 0.000 2.690 80 M HA 0.295 4.775 4.480 0.001 0.000 0.302 80 M C -0.044 176.346 176.300 0.149 0.000 1.234 80 M CA -0.438 54.953 55.300 0.151 0.000 0.853 80 M CB 1.645 34.358 32.600 0.190 0.000 1.748 80 M HN 0.454 nan 8.290 nan 0.000 0.469 81 E N 1.373 121.632 120.200 0.098 0.000 2.360 81 E HA 0.289 4.640 4.350 0.001 0.000 0.269 81 E C -0.151 176.522 176.600 0.121 0.000 1.022 81 E CA -0.323 56.126 56.400 0.082 0.000 0.887 81 E CB 0.532 30.260 29.700 0.046 0.000 0.990 81 E HN 0.436 nan 8.360 nan 0.000 0.426 82 L N 0.000 121.289 121.223 0.110 0.000 2.949 82 L HA 0.000 4.341 4.340 0.001 0.000 0.249 82 L CA 0.000 54.907 54.840 0.112 0.000 0.813 82 L CB 0.000 42.103 42.059 0.074 0.000 0.961 82 L HN 0.000 nan 8.230 nan 0.000 0.502