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 2dgb_1_A DATA FIRST_RESID 2 DATA SEQUENCE PRYQATLLIE LKKGILDPQG RAVEGVLKDL GHPVEEVRVG KVLEIVFPAE DATA SEQUENCE NLLEAEEKAK AXGALLANPV XEVYALEALK ELP 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.123 177.300 -0.295 0.000 1.155 2 P CA 0.000 62.998 63.100 -0.169 0.000 0.800 2 P CB 0.000 31.528 31.700 -0.287 0.000 0.726 3 R N -0.563 119.645 120.500 -0.486 0.000 2.540 3 R HA 0.725 5.084 4.340 0.032 0.000 0.287 3 R C -0.918 174.882 176.300 -0.834 0.000 0.980 3 R CA -0.427 55.395 56.100 -0.464 0.000 0.966 3 R CB 1.159 31.304 30.300 -0.259 0.000 1.106 3 R HN 0.419 nan 8.270 nan 0.000 0.480 4 Y N -0.215 119.821 120.300 -0.440 0.000 2.581 4 Y HA 0.282 4.827 4.550 -0.009 0.000 0.345 4 Y C -0.330 175.374 175.900 -0.327 0.000 1.036 4 Y CA -0.922 56.917 58.100 -0.434 0.000 1.042 4 Y CB 2.209 40.286 38.460 -0.640 0.000 1.289 4 Y HN 0.367 nan 8.280 nan 0.000 0.471 5 Q N 1.630 121.465 119.800 0.059 0.000 2.310 5 Q HA 0.815 5.174 4.340 0.032 0.000 0.270 5 Q C -1.722 174.411 176.000 0.223 0.000 1.025 5 Q CA -0.855 55.034 55.803 0.143 0.000 0.772 5 Q CB 1.750 30.535 28.738 0.078 0.000 1.253 5 Q HN 0.838 nan 8.270 nan 0.000 0.450 6 A N 2.845 125.859 122.820 0.324 0.000 2.317 6 A HA 0.637 4.976 4.320 0.032 0.000 0.327 6 A C -0.607 177.061 177.584 0.140 0.000 1.178 6 A CA -0.482 51.704 52.037 0.249 0.000 0.817 6 A CB 1.551 20.724 19.000 0.288 0.000 1.189 6 A HN 0.661 nan 8.150 nan 0.000 0.489 7 T N 3.532 118.147 114.554 0.102 0.000 2.853 7 T HA 0.454 4.823 4.350 0.032 0.000 0.317 7 T C -0.390 174.348 174.700 0.063 0.000 1.059 7 T CA 0.174 62.316 62.100 0.071 0.000 0.954 7 T CB -0.396 68.508 68.868 0.060 0.000 0.994 7 T HN 0.435 nan 8.240 nan 0.000 0.479 8 L N 4.357 125.610 121.223 0.050 0.000 2.282 8 L HA 0.542 4.901 4.340 0.032 0.000 0.288 8 L C -0.324 176.577 176.870 0.053 0.000 1.033 8 L CA -0.799 54.072 54.840 0.052 0.000 0.807 8 L CB 1.204 43.272 42.059 0.015 0.000 1.209 8 L HN 0.384 nan 8.230 nan 0.000 0.423 9 L N 5.299 126.564 121.223 0.070 0.000 2.295 9 L HA 0.537 4.896 4.340 0.032 0.000 0.285 9 L C -0.469 176.448 176.870 0.078 0.000 1.035 9 L CA -0.410 54.464 54.840 0.057 0.000 0.806 9 L CB 1.655 43.741 42.059 0.044 0.000 1.214 9 L HN 0.509 nan 8.230 nan 0.000 0.426 10 I N 3.239 123.845 120.570 0.059 0.000 2.420 10 I HA 0.319 4.508 4.170 0.032 0.000 0.282 10 I C -0.396 175.746 176.117 0.042 0.000 1.019 10 I CA -0.292 61.049 61.300 0.068 0.000 1.130 10 I CB 1.526 39.559 38.000 0.054 0.000 1.262 10 I HN 0.683 nan 8.210 nan 0.000 0.454 11 E N 5.853 126.076 120.200 0.037 0.000 2.320 11 E HA 0.596 4.965 4.350 0.032 0.000 0.264 11 E C -1.028 175.582 176.600 0.016 0.000 0.923 11 E CA -1.090 55.322 56.400 0.021 0.000 0.796 11 E CB 2.614 32.321 29.700 0.013 0.000 1.262 11 E HN 0.369 nan 8.360 nan 0.000 0.428 12 L N 1.625 122.854 121.223 0.010 0.000 2.426 12 L HA 0.222 4.581 4.340 0.032 0.000 0.271 12 L C 0.524 177.395 176.870 0.002 0.000 1.169 12 L CA -0.220 54.625 54.840 0.007 0.000 0.836 12 L CB 0.057 42.119 42.059 0.005 0.000 1.112 12 L HN 0.280 nan 8.230 nan 0.000 0.465 13 K N 2.270 122.670 120.400 -0.000 0.000 2.319 13 K HA 0.091 4.430 4.320 0.032 0.000 0.265 13 K C -0.053 176.544 176.600 -0.005 0.000 1.000 13 K CA -0.417 55.866 56.287 -0.006 0.000 0.943 13 K CB 0.562 33.058 32.500 -0.007 0.000 0.950 13 K HN 0.482 nan 8.250 nan 0.000 0.485 14 K N 0.103 120.499 120.400 -0.008 0.000 2.382 14 K HA 0.135 4.474 4.320 0.032 0.000 0.275 14 K C 0.721 177.318 176.600 -0.005 0.000 1.009 14 K CA 0.267 56.550 56.287 -0.006 0.000 0.970 14 K CB 0.600 33.096 32.500 -0.007 0.000 0.934 14 K HN 0.735 nan 8.250 nan 0.000 0.479 15 G N 2.304 111.102 108.800 -0.003 0.000 2.284 15 G HA2 -0.193 3.786 3.960 0.032 0.000 0.216 15 G HA3 -0.193 3.786 3.960 0.032 0.000 0.216 15 G C 0.010 174.910 174.900 -0.001 0.000 1.009 15 G CA -0.103 44.995 45.100 -0.002 0.000 0.625 15 G HN 0.537 nan 8.290 nan 0.000 0.501 16 I N 2.111 122.680 120.570 -0.001 0.000 2.496 16 I HA 0.368 4.557 4.170 0.032 0.000 0.285 16 I C 0.850 176.967 176.117 0.001 0.000 1.080 16 I CA -0.878 60.423 61.300 0.001 0.000 1.404 16 I CB 0.982 38.983 38.000 0.002 0.000 1.403 16 I HN 0.236 nan 8.210 nan 0.000 0.539 17 L N 6.835 128.058 121.223 0.001 0.000 2.462 17 L HA 0.100 4.459 4.340 0.032 0.000 0.272 17 L C 0.119 176.990 176.870 0.002 0.000 1.166 17 L CA 0.633 55.474 54.840 0.001 0.000 0.880 17 L CB 0.009 42.069 42.059 0.001 0.000 1.142 17 L HN 0.478 nan 8.230 nan 0.000 0.473 18 D N 7.126 127.528 120.400 0.002 0.000 2.460 18 D HA 0.292 4.951 4.640 0.032 0.000 0.268 18 D C -1.800 174.502 176.300 0.002 0.000 1.153 18 D CA -1.975 52.026 54.000 0.002 0.000 0.929 18 D CB 1.206 42.007 40.800 0.002 0.000 1.015 18 D HN 0.361 nan 8.370 nan 0.000 0.502 19 P HA -0.222 nan 4.420 nan 0.000 0.215 19 P C 1.342 178.643 177.300 0.002 0.000 1.153 19 P CA 1.002 64.104 63.100 0.002 0.000 0.853 19 P CB 0.605 32.306 31.700 0.002 0.000 0.788 20 Q N 0.717 120.518 119.800 0.002 0.000 2.050 20 Q HA -0.086 4.273 4.340 0.032 0.000 0.202 20 Q C 2.430 178.430 176.000 0.001 0.000 0.980 20 Q CA 2.425 58.228 55.803 0.001 0.000 0.840 20 Q CB -1.647 27.092 28.738 0.001 0.000 0.898 20 Q HN 0.235 nan 8.270 nan 0.000 0.424 21 G N -0.055 108.746 108.800 0.001 0.000 2.442 21 G HA2 -0.285 3.694 3.960 0.032 0.000 0.219 21 G HA3 -0.285 3.694 3.960 0.032 0.000 0.219 21 G C 1.458 176.360 174.900 0.003 0.000 1.141 21 G CA 0.794 45.895 45.100 0.002 0.000 0.763 21 G HN 0.354 nan 8.290 nan 0.000 0.554 22 R N 0.403 120.905 120.500 0.003 0.000 2.092 22 R HA 0.100 4.459 4.340 0.032 0.000 0.231 22 R C 3.014 179.316 176.300 0.004 0.000 1.119 22 R CA 1.077 57.179 56.100 0.004 0.000 0.970 22 R CB -0.313 29.989 30.300 0.003 0.000 0.864 22 R HN 0.341 nan 8.270 nan 0.000 0.440 23 A N 0.546 123.368 122.820 0.003 0.000 1.933 23 A HA -0.106 4.233 4.320 0.032 0.000 0.218 23 A C 2.298 179.883 177.584 0.002 0.000 1.175 23 A CA 1.318 53.357 52.037 0.002 0.000 0.628 23 A CB -0.443 18.558 19.000 0.001 0.000 0.814 23 A HN 0.118 nan 8.150 nan 0.000 0.444 24 V N 0.242 120.156 119.914 0.001 0.000 2.358 24 V HA -0.266 3.873 4.120 0.032 0.000 0.246 24 V C 2.362 178.458 176.094 0.003 0.000 1.047 24 V CA 2.227 64.526 62.300 -0.001 0.000 1.035 24 V CB -0.928 30.892 31.823 -0.004 0.000 0.658 24 V HN 0.660 nan 8.190 nan 0.000 0.452 25 E N 0.594 120.797 120.200 0.006 0.000 2.058 25 E HA -0.189 4.180 4.350 0.032 0.000 0.194 25 E C 2.350 178.959 176.600 0.015 0.000 0.997 25 E CA 1.400 57.807 56.400 0.012 0.000 0.801 25 E CB -0.595 29.111 29.700 0.011 0.000 0.746 25 E HN 0.638 nan 8.360 nan 0.000 0.450 26 G N 1.056 109.863 108.800 0.011 0.000 2.446 26 G HA2 -0.263 3.717 3.960 0.032 0.000 0.217 26 G HA3 -0.263 3.717 3.960 0.032 0.000 0.217 26 G C 1.775 176.685 174.900 0.016 0.000 1.168 26 G CA 0.932 46.039 45.100 0.013 0.000 0.771 26 G HN 0.146 nan 8.290 nan 0.000 0.551 27 V N 0.838 120.759 119.914 0.012 0.000 2.427 27 V HA -0.087 4.052 4.120 0.032 0.000 0.248 27 V C 2.920 179.027 176.094 0.022 0.000 1.051 27 V CA 1.313 63.621 62.300 0.012 0.000 1.048 27 V CB -0.360 31.464 31.823 0.002 0.000 0.666 27 V HN 0.337 nan 8.190 nan 0.000 0.456 28 L N -0.084 121.152 121.223 0.022 0.000 2.046 28 L HA -0.232 4.127 4.340 0.032 0.000 0.208 28 L C 2.592 179.515 176.870 0.087 0.000 1.077 28 L CA 2.017 56.884 54.840 0.045 0.000 0.747 28 L CB -0.599 41.484 42.059 0.039 0.000 0.896 28 L HN 0.333 nan 8.230 nan 0.000 0.432 29 K N 0.154 120.588 120.400 0.056 0.000 2.026 29 K HA -0.219 4.120 4.320 0.032 0.000 0.208 29 K C 1.672 178.300 176.600 0.046 0.000 1.048 29 K CA 1.919 58.234 56.287 0.047 0.000 0.929 29 K CB -0.055 32.462 32.500 0.029 0.000 0.713 29 K HN 0.230 nan 8.250 nan 0.000 0.439 30 D N 0.815 121.238 120.400 0.039 0.000 2.182 30 D HA -0.150 4.509 4.640 0.032 0.000 0.201 30 D C 1.670 177.999 176.300 0.049 0.000 0.986 30 D CA 1.000 55.020 54.000 0.034 0.000 0.847 30 D CB 0.020 40.834 40.800 0.025 0.000 0.942 30 D HN 0.301 nan 8.370 nan 0.000 0.467 31 L N -0.695 120.575 121.223 0.078 0.000 2.591 31 L HA 0.184 4.544 4.340 0.032 0.000 0.228 31 L C 1.394 178.377 176.870 0.188 0.000 1.133 31 L CA 0.306 55.220 54.840 0.122 0.000 0.880 31 L CB 0.090 42.218 42.059 0.116 0.000 1.033 31 L HN 0.117 nan 8.230 nan 0.000 0.450 32 G N -0.351 108.515 108.800 0.111 0.000 2.157 32 G HA2 -0.277 3.702 3.960 0.032 0.000 0.239 32 G HA3 -0.277 3.702 3.960 0.032 0.000 0.239 32 G C -0.034 174.790 174.900 -0.127 0.000 0.982 32 G CA -0.248 44.848 45.100 -0.006 0.000 0.650 32 G HN 0.527 nan 8.290 nan 0.000 0.527 33 H N 0.708 119.779 119.070 0.001 0.000 2.351 33 H HA 0.437 5.013 4.556 0.032 0.000 0.232 33 H C -2.504 172.825 175.328 0.001 0.000 1.452 33 H CA -1.697 54.352 56.048 0.002 0.000 1.236 33 H CB 0.664 30.427 29.762 0.002 0.000 1.579 33 H HN 0.197 nan 8.280 nan 0.000 0.535 34 P HA -0.043 nan 4.420 nan 0.000 0.263 34 P C -0.257 177.069 177.300 0.044 0.000 1.195 34 P CA 0.047 63.172 63.100 0.043 0.000 0.762 34 P CB 0.852 32.561 31.700 0.016 0.000 0.799 35 V N 0.488 120.426 119.914 0.039 0.000 3.126 35 V HA 0.437 4.576 4.120 0.032 0.000 0.314 35 V C 1.116 177.222 176.094 0.020 0.000 1.138 35 V CA -0.570 61.749 62.300 0.032 0.000 1.034 35 V CB 2.125 33.968 31.823 0.034 0.000 1.075 35 V HN 0.457 nan 8.190 nan 0.000 0.442 36 E N 0.324 120.534 120.200 0.016 0.000 2.122 36 E HA 0.138 4.507 4.350 0.032 0.000 0.190 36 E C 0.533 177.139 176.600 0.009 0.000 0.977 36 E CA 0.950 57.356 56.400 0.011 0.000 0.820 36 E CB 0.395 30.101 29.700 0.009 0.000 0.770 36 E HN 0.844 nan 8.360 nan 0.000 0.462 37 E N -0.720 119.486 120.200 0.010 0.000 2.388 37 E HA 0.253 4.622 4.350 0.032 0.000 0.282 37 E C -1.989 174.616 176.600 0.008 0.000 1.026 37 E CA -0.556 55.849 56.400 0.008 0.000 0.820 37 E CB 1.998 31.701 29.700 0.005 0.000 1.226 37 E HN -0.053 nan 8.360 nan 0.000 0.432 38 V N 3.665 123.583 119.914 0.006 0.000 2.577 38 V HA 0.599 4.738 4.120 0.032 0.000 0.303 38 V C -0.649 175.447 176.094 0.003 0.000 1.042 38 V CA -0.874 61.429 62.300 0.005 0.000 0.872 38 V CB 1.689 33.514 31.823 0.004 0.000 0.998 38 V HN 0.523 nan 8.190 nan 0.000 0.423 39 R N 3.237 123.739 120.500 0.003 0.000 2.393 39 R HA 0.635 4.994 4.340 0.032 0.000 0.315 39 R C -1.140 175.162 176.300 0.003 0.000 0.952 39 R CA -0.624 55.478 56.100 0.003 0.000 0.842 39 R CB 2.073 32.375 30.300 0.003 0.000 1.163 39 R HN 0.480 nan 8.270 nan 0.000 0.450 40 V N 2.645 122.561 119.914 0.003 0.000 2.370 40 V HA 0.672 4.811 4.120 0.032 0.000 0.279 40 V C 0.782 176.879 176.094 0.006 0.000 1.029 40 V CA -0.411 61.891 62.300 0.004 0.000 0.870 40 V CB 1.508 33.332 31.823 0.002 0.000 0.984 40 V HN 0.918 nan 8.190 nan 0.000 0.451 41 G N 4.199 113.004 108.800 0.008 0.000 3.176 41 G HA2 0.721 4.701 3.960 0.032 0.000 0.272 41 G HA3 0.721 4.701 3.960 0.032 0.000 0.272 41 G C -1.053 173.854 174.900 0.011 0.000 1.349 41 G CA -0.831 44.275 45.100 0.011 0.000 0.953 41 G HN 0.710 nan 8.290 nan 0.000 0.559 42 K N -1.341 119.067 120.400 0.015 0.000 2.318 42 K HA 0.742 5.081 4.320 0.032 0.000 0.249 42 K C -1.724 174.887 176.600 0.018 0.000 0.942 42 K CA -0.821 55.474 56.287 0.013 0.000 0.808 42 K CB 2.635 35.142 32.500 0.011 0.000 1.189 42 K HN 0.492 nan 8.250 nan 0.000 0.428 43 V N 3.882 123.806 119.914 0.016 0.000 2.495 43 V HA 0.479 4.618 4.120 0.032 0.000 0.298 43 V C -1.747 174.358 176.094 0.018 0.000 1.031 43 V CA -0.951 61.362 62.300 0.021 0.000 0.871 43 V CB 1.384 33.220 31.823 0.021 0.000 0.988 43 V HN 0.709 nan 8.190 nan 0.000 0.432 44 L N 6.423 127.658 121.223 0.020 0.000 2.343 44 L HA 0.612 4.972 4.340 0.032 0.000 0.278 44 L C -0.127 176.761 176.870 0.030 0.000 0.996 44 L CA -0.178 54.672 54.840 0.016 0.000 0.831 44 L CB 1.812 43.870 42.059 -0.001 0.000 1.232 44 L HN 0.564 nan 8.230 nan 0.000 0.413 45 E N 5.109 125.331 120.200 0.037 0.000 2.046 45 E HA 0.411 4.780 4.350 0.032 0.000 0.279 45 E C -0.565 176.079 176.600 0.072 0.000 0.989 45 E CA -0.051 56.383 56.400 0.057 0.000 0.798 45 E CB 1.519 31.248 29.700 0.048 0.000 1.086 45 E HN 0.419 nan 8.360 nan 0.000 0.399 46 I N 2.729 123.365 120.570 0.110 0.000 2.355 46 I HA 0.230 4.419 4.170 0.032 0.000 0.288 46 I C -0.119 176.185 176.117 0.311 0.000 0.999 46 I CA -1.049 60.344 61.300 0.154 0.000 1.163 46 I CB 1.641 39.684 38.000 0.072 0.000 1.316 46 I HN 0.008 nan 8.210 nan 0.000 0.454 47 V N 7.795 127.853 119.914 0.240 0.000 2.383 47 V HA 0.501 4.640 4.120 0.032 0.000 0.275 47 V C -0.334 175.940 176.094 0.301 0.000 1.036 47 V CA -0.325 62.097 62.300 0.204 0.000 0.889 47 V CB 0.725 32.599 31.823 0.084 0.000 0.985 47 V HN 0.629 nan 8.190 nan 0.000 0.459 48 F N 4.957 124.950 119.950 0.072 0.000 2.686 48 F HA 0.905 5.458 4.527 0.044 0.000 0.311 48 F C -3.151 172.729 175.800 0.133 0.000 1.128 48 F CA -2.455 55.590 58.000 0.074 0.000 0.946 48 F CB 1.807 40.839 39.000 0.054 0.000 1.336 48 F HN 0.296 nan 8.300 nan 0.000 0.457 49 P HA 0.677 nan 4.420 nan 0.000 0.287 49 P C -1.543 175.853 177.300 0.161 0.000 1.270 49 P CA -0.377 62.765 63.100 0.070 0.000 0.844 49 P CB 2.096 33.846 31.700 0.084 0.000 1.068 50 A N 1.246 124.179 122.820 0.188 0.000 2.605 50 A HA 0.322 4.662 4.320 0.032 0.000 0.294 50 A C 0.837 178.527 177.584 0.176 0.000 1.062 50 A CA -0.465 51.661 52.037 0.148 0.000 0.682 50 A CB 0.650 19.616 19.000 -0.056 0.000 1.278 50 A HN 0.420 nan 8.150 nan 0.000 0.410 51 E N 0.343 120.598 120.200 0.092 0.000 2.110 51 E HA -0.131 4.238 4.350 0.032 0.000 0.193 51 E C 0.290 176.952 176.600 0.104 0.000 0.988 51 E CA 2.067 58.515 56.400 0.081 0.000 0.804 51 E CB -0.104 29.622 29.700 0.045 0.000 0.745 51 E HN 0.756 nan 8.360 nan 0.000 0.458 52 N N -2.309 116.433 118.700 0.071 0.000 3.106 52 N HA 0.036 4.795 4.740 0.032 0.000 0.253 52 N C 0.160 175.615 175.510 -0.091 0.000 1.506 52 N CA -0.589 52.514 53.050 0.088 0.000 0.876 52 N CB 0.432 38.947 38.487 0.046 0.000 1.452 52 N HN -0.146 nan 8.380 nan 0.000 0.542 53 L N -0.174 121.034 121.223 -0.025 0.000 2.083 53 L HA 0.149 4.508 4.340 0.032 0.000 0.209 53 L C 1.465 178.239 176.870 -0.160 0.000 1.083 53 L CA 1.566 56.316 54.840 -0.149 0.000 0.752 53 L CB -0.881 41.196 42.059 0.031 0.000 0.899 53 L HN 0.710 nan 8.230 nan 0.000 0.433 54 L N -0.336 120.842 121.223 -0.074 0.000 2.017 54 L HA -0.221 4.138 4.340 0.032 0.000 0.208 54 L C 2.607 179.439 176.870 -0.064 0.000 1.073 54 L CA 2.064 56.874 54.840 -0.050 0.000 0.745 54 L CB -0.838 41.209 42.059 -0.020 0.000 0.894 54 L HN 0.454 nan 8.230 nan 0.000 0.432 55 E N -0.731 119.426 120.200 -0.073 0.000 2.204 55 E HA -0.206 4.163 4.350 0.032 0.000 0.194 55 E C 2.115 178.673 176.600 -0.069 0.000 0.989 55 E CA 0.909 57.278 56.400 -0.052 0.000 0.824 55 E CB 0.036 29.720 29.700 -0.027 0.000 0.756 55 E HN 0.476 nan 8.360 nan 0.000 0.477 56 A N 1.018 123.703 122.820 -0.225 0.000 1.930 56 A HA -0.193 4.146 4.320 0.032 0.000 0.217 56 A C 2.007 179.595 177.584 0.006 0.000 1.175 56 A CA 1.585 53.478 52.037 -0.239 0.000 0.627 56 A CB -0.468 17.831 19.000 -1.169 0.000 0.815 56 A HN 0.332 nan 8.150 nan 0.000 0.443 57 E N 0.353 120.515 120.200 -0.064 0.000 2.077 57 E HA -0.225 4.144 4.350 0.032 0.000 0.193 57 E C 1.922 178.525 176.600 0.005 0.000 0.989 57 E CA 1.760 58.160 56.400 -0.001 0.000 0.800 57 E CB -0.280 29.414 29.700 -0.010 0.000 0.746 57 E HN 0.697 nan 8.360 nan 0.000 0.452 58 E N 0.118 120.312 120.200 -0.009 0.000 2.077 58 E HA -0.223 4.146 4.350 0.032 0.000 0.193 58 E C 1.876 178.453 176.600 -0.038 0.000 0.989 58 E CA 1.246 57.639 56.400 -0.013 0.000 0.800 58 E CB 0.019 29.712 29.700 -0.012 0.000 0.746 58 E HN 0.184 nan 8.360 nan 0.000 0.452 59 K N 0.045 120.425 120.400 -0.033 0.000 2.097 59 K HA -0.096 4.243 4.320 0.032 0.000 0.205 59 K C 2.173 178.608 176.600 -0.276 0.000 1.050 59 K CA 0.920 57.137 56.287 -0.117 0.000 0.938 59 K CB -0.115 32.372 32.500 -0.022 0.000 0.718 59 K HN 0.120 nan 8.250 nan 0.000 0.442 60 A N 2.202 124.892 122.820 -0.217 0.000 1.883 60 A HA -0.205 4.134 4.320 0.032 0.000 0.217 60 A C 1.880 179.346 177.584 -0.198 0.000 1.186 60 A CA 1.574 53.463 52.037 -0.247 0.000 0.624 60 A CB -0.299 18.691 19.000 -0.017 0.000 0.822 60 A HN 0.181 nan 8.150 nan 0.000 0.444 61 K N -0.157 120.184 120.400 -0.099 0.000 2.211 61 K HA 0.105 4.444 4.320 0.032 0.000 0.203 61 K C 1.257 177.705 176.600 -0.254 0.000 1.050 61 K CA 0.544 56.788 56.287 -0.071 0.000 0.945 61 K CB -0.428 32.134 32.500 0.103 0.000 0.732 61 K HN 0.510 nan 8.250 nan 0.000 0.451 65 A N 0.805 122.978 122.820 -1.078 0.000 1.933 65 A HA 0.267 4.606 4.320 0.032 0.000 0.218 65 A C 2.328 179.799 177.584 -0.188 0.000 1.175 65 A CA 1.603 53.396 52.037 -0.407 0.000 0.628 65 A CB -0.447 18.455 19.000 -0.164 0.000 0.814 65 A HN 0.413 nan 8.150 nan 0.000 0.444 66 L N -0.930 120.165 121.223 -0.214 0.000 2.156 66 L HA -0.059 4.300 4.340 0.032 0.000 0.208 66 L C 2.257 179.065 176.870 -0.103 0.000 1.095 66 L CA 0.737 55.499 54.840 -0.129 0.000 0.770 66 L CB -0.316 41.666 42.059 -0.129 0.000 0.914 66 L HN 0.354 nan 8.230 nan 0.000 0.439 67 L N -0.734 120.411 121.223 -0.131 0.000 2.354 67 L HA 0.184 4.543 4.340 0.032 0.000 0.212 67 L C 1.256 178.101 176.870 -0.041 0.000 1.091 67 L CA -0.306 54.484 54.840 -0.083 0.000 0.828 67 L CB -0.261 41.742 42.059 -0.093 0.000 0.973 67 L HN 0.089 nan 8.230 nan 0.000 0.461 68 A N 0.702 123.506 122.820 -0.025 0.000 2.316 68 A HA 0.185 4.524 4.320 0.032 0.000 0.284 68 A C 0.137 177.745 177.584 0.039 0.000 1.115 68 A CA -0.378 51.684 52.037 0.042 0.000 0.812 68 A CB 0.202 19.291 19.000 0.149 0.000 1.064 68 A HN 0.218 nan 8.150 nan 0.000 0.489 69 N N 3.137 121.858 118.700 0.035 0.000 2.431 69 N HA 0.061 4.820 4.740 0.032 0.000 0.265 69 N C -1.374 174.158 175.510 0.037 0.000 1.184 69 N CA -1.506 51.559 53.050 0.026 0.000 0.943 69 N CB 1.074 39.572 38.487 0.018 0.000 1.080 69 N HN 0.360 nan 8.380 nan 0.000 0.477 70 P HA -0.144 nan 4.420 nan 0.000 0.216 70 P C 0.672 177.988 177.300 0.025 0.000 1.150 70 P CA 0.900 64.023 63.100 0.039 0.000 0.843 70 P CB 0.390 32.108 31.700 0.030 0.000 0.787 74 V N -1.374 118.556 119.914 0.027 0.000 2.925 74 V HA 0.783 4.922 4.120 0.032 0.000 0.311 74 V C -1.206 174.908 176.094 0.033 0.000 1.104 74 V CA -0.866 61.423 62.300 -0.017 0.000 0.954 74 V CB 0.982 32.760 31.823 -0.076 0.000 1.022 74 V HN 0.757 nan 8.190 nan 0.000 0.427 75 Y N 1.525 121.817 120.300 -0.012 0.000 2.549 75 Y HA 1.014 5.581 4.550 0.028 0.000 0.339 75 Y C -0.219 175.675 175.900 -0.010 0.000 1.053 75 Y CA -1.011 57.081 58.100 -0.013 0.000 1.105 75 Y CB 1.994 40.442 38.460 -0.020 0.000 1.258 75 Y HN 1.186 nan 8.280 nan 0.000 0.478 76 A N 2.781 125.690 122.820 0.149 0.000 2.437 76 A HA 0.533 4.872 4.320 0.032 0.000 0.293 76 A C -2.142 175.521 177.584 0.132 0.000 1.038 76 A CA -0.679 51.397 52.037 0.064 0.000 0.708 76 A CB 1.289 20.291 19.000 0.003 0.000 1.251 76 A HN 0.844 nan 8.150 nan 0.000 0.409 77 L N 2.193 123.496 121.223 0.133 0.000 2.385 77 L HA 0.400 4.759 4.340 0.032 0.000 0.285 77 L C 1.161 178.073 176.870 0.070 0.000 1.125 77 L CA 0.340 55.245 54.840 0.108 0.000 0.890 77 L CB 0.297 42.420 42.059 0.108 0.000 1.251 77 L HN 0.894 nan 8.230 nan 0.000 0.445 78 E N 3.815 124.052 120.200 0.063 0.000 2.150 78 E HA 0.179 4.548 4.350 0.032 0.000 0.193 78 E C 0.065 176.694 176.600 0.048 0.000 0.985 78 E CA 1.105 57.533 56.400 0.047 0.000 0.814 78 E CB 0.318 30.044 29.700 0.042 0.000 0.752 78 E HN 0.715 nan 8.360 nan 0.000 0.466 79 A N -0.893 121.962 122.820 0.059 0.000 2.601 79 A HA 0.638 4.977 4.320 0.032 0.000 0.291 79 A C -2.019 175.615 177.584 0.084 0.000 1.075 79 A CA -0.601 51.473 52.037 0.062 0.000 0.671 79 A CB 1.194 20.226 19.000 0.054 0.000 1.277 79 A HN 0.137 nan 8.150 nan 0.000 0.417 80 L N 0.874 122.149 121.223 0.087 0.000 2.614 80 L HA 0.682 5.041 4.340 0.032 0.000 0.264 80 L C -0.986 175.952 176.870 0.114 0.000 0.940 80 L CA -0.129 54.781 54.840 0.118 0.000 0.903 80 L CB 1.715 43.841 42.059 0.113 0.000 1.306 80 L HN 0.904 nan 8.230 nan 0.000 0.410 81 K N 2.698 123.176 120.400 0.129 0.000 2.469 81 K HA 0.599 4.938 4.320 0.032 0.000 0.254 81 K C -1.158 175.503 176.600 0.101 0.000 0.939 81 K CA -0.842 55.507 56.287 0.103 0.000 0.812 81 K CB 2.446 34.976 32.500 0.051 0.000 1.301 81 K HN 0.534 nan 8.250 nan 0.000 0.433 82 E N 2.788 123.011 120.200 0.039 0.000 2.331 82 E HA 0.234 4.603 4.350 0.032 0.000 0.272 82 E C -0.907 175.571 176.600 -0.203 0.000 1.036 82 E CA -0.585 55.687 56.400 -0.212 0.000 0.864 82 E CB 0.767 30.340 29.700 -0.212 0.000 1.035 82 E HN 0.454 nan 8.360 nan 0.000 0.408 83 L N 4.117 125.160 121.223 -0.299 0.000 2.313 83 L HA 0.507 4.866 4.340 0.032 0.000 0.268 83 L C -1.897 174.862 176.870 -0.185 0.000 1.010 83 L CA -2.245 52.483 54.840 -0.186 0.000 0.814 83 L CB 1.062 43.026 42.059 -0.158 0.000 1.304 83 L HN 0.550 nan 8.230 nan 0.000 0.441 84 P HA 0.000 nan 4.420 nan 0.000 0.216 84 P CA 0.000 63.039 63.100 -0.102 0.000 0.800 84 P CB 0.000 31.659 31.700 -0.069 0.000 0.726