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 2wie_1_E DATA FIRST_RESID 2 DATA SEQUENCE ESNLTTAASV IAAALAVGIG SIGPGLGQGQ AAGQAVEGIA RQPEAEGKIR DATA SEQUENCE GTLLLSLAFM EALTIYGLVV ALVLLFANPF V 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.601 176.600 0.001 0.000 1.382 2 E CA 0.000 56.402 56.400 0.003 0.000 0.976 2 E CB 0.000 29.704 29.700 0.007 0.000 0.812 3 S N 2.296 117.997 115.700 0.001 0.000 2.647 3 S HA 0.701 5.172 4.470 0.001 0.000 0.300 3 S C -1.267 173.333 174.600 0.001 0.000 1.129 3 S CA -0.215 57.985 58.200 -0.000 0.000 1.029 3 S CB 0.461 63.660 63.200 -0.002 0.000 1.007 3 S HN 0.664 nan 8.310 nan 0.000 0.484 4 N N 2.944 121.645 118.700 0.001 0.000 3.243 4 N HA 0.333 5.074 4.740 0.001 0.000 0.280 4 N C 0.244 175.753 175.510 -0.002 0.000 1.545 4 N CA -0.965 52.084 53.050 -0.001 0.000 0.854 4 N CB -0.190 38.298 38.487 0.001 0.000 1.612 4 N HN 0.329 nan 8.380 nan 0.000 0.577 5 L N -0.312 120.907 121.223 -0.007 0.000 2.081 5 L HA -0.038 4.302 4.340 0.001 0.000 0.212 5 L C 1.535 178.401 176.870 -0.006 0.000 1.080 5 L CA 2.235 57.069 54.840 -0.010 0.000 0.754 5 L CB -1.094 40.954 42.059 -0.019 0.000 0.893 5 L HN 0.822 nan 8.230 nan 0.000 0.433 6 T N -1.606 112.947 114.554 -0.002 0.000 2.896 6 T HA -0.112 4.239 4.350 0.001 0.000 0.263 6 T C 1.757 176.476 174.700 0.032 0.000 1.050 6 T CA 1.486 63.595 62.100 0.015 0.000 1.140 6 T CB -0.417 68.464 68.868 0.021 0.000 0.877 6 T HN 0.670 nan 8.240 nan 0.000 0.457 7 T N 1.190 115.757 114.554 0.022 0.000 2.746 7 T HA 0.022 4.373 4.350 0.001 0.000 0.267 7 T C 2.293 176.994 174.700 0.002 0.000 1.039 7 T CA 1.077 63.184 62.100 0.012 0.000 1.142 7 T CB -0.610 68.260 68.868 0.003 0.000 0.866 7 T HN 0.300 nan 8.240 nan 0.000 0.444 8 A N 2.105 124.926 122.820 0.001 0.000 1.877 8 A HA 0.314 4.635 4.320 0.001 0.000 0.216 8 A C 2.854 180.438 177.584 0.000 0.000 1.186 8 A CA 2.006 54.042 52.037 -0.002 0.000 0.620 8 A CB -1.460 17.538 19.000 -0.003 0.000 0.822 8 A HN 0.776 nan 8.150 nan 0.000 0.443 9 A N -0.688 122.134 122.820 0.005 0.000 1.933 9 A HA -0.051 4.270 4.320 0.001 0.000 0.218 9 A C 2.422 180.015 177.584 0.016 0.000 1.175 9 A CA 2.006 54.048 52.037 0.009 0.000 0.628 9 A CB -0.805 18.201 19.000 0.009 0.000 0.814 9 A HN 0.446 nan 8.150 nan 0.000 0.444 10 S N -0.439 115.274 115.700 0.021 0.000 2.368 10 S HA -0.163 4.307 4.470 0.001 0.000 0.225 10 S C 2.067 176.663 174.600 -0.006 0.000 1.030 10 S CA 1.713 59.924 58.200 0.018 0.000 0.999 10 S CB -0.695 62.516 63.200 0.018 0.000 0.844 10 S HN 0.868 nan 8.310 nan 0.000 0.459 11 V N 0.235 120.140 119.914 -0.015 0.000 2.453 11 V HA -0.040 4.080 4.120 0.001 0.000 0.247 11 V C 1.981 178.067 176.094 -0.014 0.000 1.048 11 V CA 1.067 63.352 62.300 -0.026 0.000 1.049 11 V CB -0.812 30.994 31.823 -0.030 0.000 0.672 11 V HN 0.314 nan 8.190 nan 0.000 0.457 12 I N 1.643 122.210 120.570 -0.006 0.000 2.179 12 I HA -0.177 3.993 4.170 0.001 0.000 0.242 12 I C 3.021 179.140 176.117 0.004 0.000 1.088 12 I CA 2.073 63.373 61.300 -0.001 0.000 1.357 12 I CB -1.690 36.311 38.000 0.001 0.000 1.051 12 I HN 0.422 nan 8.210 nan 0.000 0.409 13 A N 1.015 123.840 122.820 0.008 0.000 1.892 13 A HA -0.208 4.113 4.320 0.001 0.000 0.218 13 A C 2.600 180.191 177.584 0.012 0.000 1.188 13 A CA 2.394 54.440 52.037 0.015 0.000 0.631 13 A CB -0.910 18.105 19.000 0.024 0.000 0.822 13 A HN 0.441 nan 8.150 nan 0.000 0.447 14 A N -0.216 122.606 122.820 0.003 0.000 1.883 14 A HA 0.076 4.396 4.320 0.001 0.000 0.217 14 A C 2.540 180.127 177.584 0.006 0.000 1.186 14 A CA 2.509 54.546 52.037 -0.000 0.000 0.624 14 A CB -1.126 17.860 19.000 -0.023 0.000 0.822 14 A HN 1.178 nan 8.150 nan 0.000 0.444 15 A N -0.504 122.317 122.820 0.002 0.000 1.930 15 A HA 0.011 4.332 4.320 0.001 0.000 0.217 15 A C 2.169 179.759 177.584 0.010 0.000 1.175 15 A CA 1.420 53.460 52.037 0.005 0.000 0.627 15 A CB -0.562 18.439 19.000 0.002 0.000 0.815 15 A HN 0.481 nan 8.150 nan 0.000 0.443 16 L N -0.845 120.385 121.223 0.011 0.000 2.046 16 L HA -0.190 4.151 4.340 0.001 0.000 0.208 16 L C 3.119 180.001 176.870 0.020 0.000 1.077 16 L CA 0.982 55.831 54.840 0.014 0.000 0.747 16 L CB -0.675 41.393 42.059 0.015 0.000 0.896 16 L HN 0.450 nan 8.230 nan 0.000 0.432 17 A N 0.398 123.232 122.820 0.023 0.000 1.865 17 A HA -0.195 4.125 4.320 0.001 0.000 0.217 17 A C 2.300 179.902 177.584 0.031 0.000 1.191 17 A CA 2.425 54.480 52.037 0.031 0.000 0.623 17 A CB -0.960 18.061 19.000 0.036 0.000 0.826 17 A HN 0.316 nan 8.150 nan 0.000 0.444 18 V N -2.130 117.799 119.914 0.025 0.000 2.488 18 V HA 0.128 4.248 4.120 0.001 0.000 0.246 18 V C 2.360 178.463 176.094 0.015 0.000 1.046 18 V CA 1.633 63.946 62.300 0.021 0.000 1.053 18 V CB -1.646 30.189 31.823 0.020 0.000 0.679 18 V HN 0.424 nan 8.190 nan 0.000 0.458 19 G N 0.929 109.737 108.800 0.014 0.000 2.453 19 G HA2 -0.154 3.807 3.960 0.001 0.000 0.215 19 G HA3 -0.154 3.807 3.960 0.001 0.000 0.215 19 G C 1.567 176.474 174.900 0.012 0.000 1.201 19 G CA 1.328 46.435 45.100 0.012 0.000 0.784 19 G HN 0.516 nan 8.290 nan 0.000 0.545 20 I N 1.394 121.973 120.570 0.015 0.000 2.315 20 I HA -0.054 4.116 4.170 0.001 0.000 0.248 20 I C 2.966 179.094 176.117 0.019 0.000 1.117 20 I CA 0.849 62.159 61.300 0.017 0.000 1.404 20 I CB -0.408 37.604 38.000 0.019 0.000 1.071 20 I HN 0.256 nan 8.210 nan 0.000 0.419 21 G N 0.289 109.102 108.800 0.022 0.000 2.535 21 G HA2 -0.210 3.750 3.960 0.001 0.000 0.218 21 G HA3 -0.210 3.750 3.960 0.001 0.000 0.218 21 G C 1.647 176.554 174.900 0.012 0.000 1.122 21 G CA 0.996 46.111 45.100 0.024 0.000 0.769 21 G HN 0.527 nan 8.290 nan 0.000 0.549 22 S N -0.531 115.174 115.700 0.008 0.000 2.535 22 S HA 0.209 4.680 4.470 0.001 0.000 0.214 22 S C 2.068 176.671 174.600 0.004 0.000 0.980 22 S CA -0.195 58.006 58.200 0.002 0.000 0.907 22 S CB -0.063 63.138 63.200 0.001 0.000 0.790 22 S HN 0.306 nan 8.310 nan 0.000 0.510 23 I N 2.323 122.898 120.570 0.008 0.000 2.090 23 I HA -0.043 4.128 4.170 0.001 0.000 0.236 23 I C 2.946 179.069 176.117 0.009 0.000 1.064 23 I CA 1.438 62.744 61.300 0.009 0.000 1.324 23 I CB -1.163 36.843 38.000 0.010 0.000 1.044 23 I HN 0.473 nan 8.210 nan 0.000 0.399 24 G N 1.487 110.294 108.800 0.012 0.000 2.480 24 G HA2 -0.171 3.790 3.960 0.001 0.000 0.216 24 G HA3 -0.171 3.790 3.960 0.001 0.000 0.216 24 G C -0.605 174.302 174.900 0.011 0.000 1.200 24 G CA 0.809 45.917 45.100 0.014 0.000 0.782 24 G HN 0.304 nan 8.290 nan 0.000 0.554 25 P HA -0.015 nan 4.420 nan 0.000 0.218 25 P C 2.101 179.402 177.300 0.002 0.000 1.148 25 P CA 1.636 64.738 63.100 0.004 0.000 0.822 25 P CB -0.395 31.299 31.700 -0.009 0.000 0.784 26 G N -0.139 108.662 108.800 0.001 0.000 2.421 26 G HA2 -0.220 3.741 3.960 0.001 0.000 0.216 26 G HA3 -0.220 3.741 3.960 0.001 0.000 0.216 26 G C 1.492 176.393 174.900 0.003 0.000 1.171 26 G CA 0.561 45.662 45.100 0.001 0.000 0.775 26 G HN 0.219 nan 8.290 nan 0.000 0.543 27 L N 0.749 121.975 121.223 0.004 0.000 2.056 27 L HA 0.046 4.386 4.340 0.001 0.000 0.207 27 L C 3.169 180.042 176.870 0.005 0.000 1.078 27 L CA 1.039 55.881 54.840 0.004 0.000 0.749 27 L CB -0.572 41.491 42.059 0.005 0.000 0.901 27 L HN 0.326 nan 8.230 nan 0.000 0.433 28 G N -1.141 107.663 108.800 0.006 0.000 2.408 28 G HA2 -0.229 3.732 3.960 0.001 0.000 0.217 28 G HA3 -0.229 3.732 3.960 0.001 0.000 0.217 28 G C 1.503 176.407 174.900 0.006 0.000 1.150 28 G CA 0.241 45.345 45.100 0.007 0.000 0.776 28 G HN 0.368 nan 8.290 nan 0.000 0.542 29 Q N -0.020 119.785 119.800 0.007 0.000 2.124 29 Q HA -0.031 4.309 4.340 0.001 0.000 0.202 29 Q C 2.819 178.821 176.000 0.004 0.000 0.977 29 Q CA 1.013 56.820 55.803 0.007 0.000 0.850 29 Q CB -0.284 28.457 28.738 0.005 0.000 0.901 29 Q HN 0.469 nan 8.270 nan 0.000 0.429 30 G N 0.694 109.496 108.800 0.003 0.000 2.408 30 G HA2 -0.313 3.647 3.960 0.001 0.000 0.217 30 G HA3 -0.313 3.647 3.960 0.001 0.000 0.217 30 G C 1.348 176.248 174.900 0.002 0.000 1.150 30 G CA 0.917 46.018 45.100 0.002 0.000 0.776 30 G HN 0.249 nan 8.290 nan 0.000 0.542 31 Q N 0.825 120.626 119.800 0.001 0.000 2.046 31 Q HA 0.161 4.502 4.340 0.001 0.000 0.200 31 Q C 2.616 178.615 176.000 -0.001 0.000 0.975 31 Q CA 2.050 57.853 55.803 0.000 0.000 0.836 31 Q CB -0.591 28.146 28.738 -0.000 0.000 0.896 31 Q HN 0.320 nan 8.270 nan 0.000 0.428 32 A N 0.499 123.318 122.820 -0.001 0.000 1.873 32 A HA 0.006 4.327 4.320 0.001 0.000 0.215 32 A C 2.334 179.918 177.584 -0.000 0.000 1.186 32 A CA 1.837 53.873 52.037 -0.002 0.000 0.616 32 A CB -1.267 17.732 19.000 -0.000 0.000 0.823 32 A HN 0.562 nan 8.150 nan 0.000 0.442 33 A N -0.460 122.361 122.820 0.002 0.000 1.933 33 A HA 0.137 4.458 4.320 0.001 0.000 0.218 33 A C 2.406 179.990 177.584 0.001 0.000 1.175 33 A CA 1.897 53.935 52.037 0.002 0.000 0.628 33 A CB -1.388 17.613 19.000 0.003 0.000 0.814 33 A HN 0.725 nan 8.150 nan 0.000 0.444 34 G N -0.980 107.820 108.800 0.000 0.000 2.446 34 G HA2 -0.242 3.719 3.960 0.001 0.000 0.217 34 G HA3 -0.242 3.719 3.960 0.001 0.000 0.217 34 G C 1.540 176.439 174.900 -0.001 0.000 1.168 34 G CA 0.994 46.094 45.100 -0.000 0.000 0.771 34 G HN 0.483 nan 8.290 nan 0.000 0.551 35 Q N 0.442 120.240 119.800 -0.002 0.000 2.167 35 Q HA 0.007 4.348 4.340 0.001 0.000 0.202 35 Q C 2.949 178.948 176.000 -0.003 0.000 0.970 35 Q CA 1.271 57.072 55.803 -0.003 0.000 0.855 35 Q CB -0.551 28.184 28.738 -0.004 0.000 0.911 35 Q HN 0.473 nan 8.270 nan 0.000 0.438 36 A N 1.023 123.841 122.820 -0.002 0.000 1.877 36 A HA -0.140 4.180 4.320 0.001 0.000 0.216 36 A C 2.341 179.924 177.584 -0.001 0.000 1.186 36 A CA 2.013 54.050 52.037 -0.001 0.000 0.620 36 A CB -0.854 18.146 19.000 0.000 0.000 0.822 36 A HN 0.292 nan 8.150 nan 0.000 0.443 37 V N -1.676 118.238 119.914 -0.000 0.000 2.548 37 V HA -0.192 3.928 4.120 0.001 0.000 0.249 37 V C 2.153 178.246 176.094 -0.000 0.000 1.055 37 V CA 2.330 64.630 62.300 -0.000 0.000 1.065 37 V CB -0.996 30.827 31.823 0.000 0.000 0.681 37 V HN 0.681 nan 8.190 nan 0.000 0.462 38 E N 1.678 121.877 120.200 -0.001 0.000 2.077 38 E HA -0.124 4.226 4.350 0.001 0.000 0.193 38 E C 2.203 178.802 176.600 -0.001 0.000 0.989 38 E CA 1.656 58.055 56.400 -0.001 0.000 0.800 38 E CB -0.695 29.004 29.700 -0.002 0.000 0.746 38 E HN 0.639 nan 8.360 nan 0.000 0.452 39 G N 1.044 109.843 108.800 -0.002 0.000 2.408 39 G HA2 -0.214 3.746 3.960 0.001 0.000 0.217 39 G HA3 -0.214 3.746 3.960 0.001 0.000 0.217 39 G C 1.586 176.485 174.900 -0.001 0.000 1.150 39 G CA 0.793 45.892 45.100 -0.002 0.000 0.776 39 G HN 0.255 nan 8.290 nan 0.000 0.542 40 I N 1.373 121.942 120.570 -0.001 0.000 2.226 40 I HA -0.173 3.997 4.170 0.001 0.000 0.245 40 I C 3.282 179.399 176.117 -0.000 0.000 1.100 40 I CA 0.970 62.270 61.300 -0.000 0.000 1.374 40 I CB -0.191 37.809 38.000 0.000 0.000 1.057 40 I HN 0.237 nan 8.210 nan 0.000 0.413 41 A N 0.626 123.446 122.820 -0.001 0.000 1.940 41 A HA -0.254 4.066 4.320 0.001 0.000 0.219 41 A C 2.456 180.040 177.584 -0.001 0.000 1.176 41 A CA 1.794 53.831 52.037 -0.001 0.000 0.631 41 A CB -0.641 18.359 19.000 -0.001 0.000 0.814 41 A HN 0.390 nan 8.150 nan 0.000 0.446 42 R N -1.360 119.140 120.500 -0.001 0.000 2.090 42 R HA -0.060 4.280 4.340 0.001 0.000 0.228 42 R C 0.431 176.731 176.300 -0.001 0.000 1.110 42 R CA 1.615 57.715 56.100 -0.001 0.000 0.973 42 R CB 0.041 30.340 30.300 -0.002 0.000 0.869 42 R HN 0.434 nan 8.270 nan 0.000 0.440 43 Q N -0.518 119.281 119.800 -0.001 0.000 3.605 43 Q HA 0.262 4.602 4.340 0.001 0.000 0.222 43 Q C -2.354 173.646 176.000 -0.001 0.000 0.915 43 Q CA -1.653 54.150 55.803 -0.001 0.000 0.731 43 Q CB 1.986 30.724 28.738 -0.001 0.000 1.423 43 Q HN 0.002 nan 8.270 nan 0.000 0.446 44 P HA -0.142 nan 4.420 nan 0.000 0.219 44 P C 0.319 177.619 177.300 0.000 0.000 1.146 44 P CA 1.081 64.181 63.100 -0.000 0.000 0.808 44 P CB 0.404 32.103 31.700 -0.000 0.000 0.779 45 E N -0.695 119.505 120.200 -0.000 0.000 2.401 45 E HA -0.057 4.293 4.350 0.001 0.000 0.199 45 E C 1.468 178.068 176.600 0.000 0.000 1.023 45 E CA 0.645 57.045 56.400 0.000 0.000 0.859 45 E CB -0.245 29.454 29.700 -0.000 0.000 0.780 45 E HN 0.205 nan 8.360 nan 0.000 0.523 46 A N 0.836 123.656 122.820 -0.000 0.000 2.345 46 A HA -0.019 4.302 4.320 0.001 0.000 0.225 46 A C 1.772 179.356 177.584 0.000 0.000 1.243 46 A CA -0.141 51.896 52.037 -0.000 0.000 0.875 46 A CB 0.049 19.048 19.000 -0.001 0.000 0.929 46 A HN 0.096 nan 8.150 nan 0.000 0.502 47 E N 0.946 121.147 120.200 0.001 0.000 2.097 47 E HA -0.215 4.136 4.350 0.001 0.000 0.196 47 E C 1.956 178.557 176.600 0.002 0.000 1.000 47 E CA 1.719 58.119 56.400 0.001 0.000 0.804 47 E CB -0.406 29.295 29.700 0.001 0.000 0.740 47 E HN 0.493 nan 8.360 nan 0.000 0.454 48 G N 1.266 110.067 108.800 0.002 0.000 2.446 48 G HA2 -0.277 3.684 3.960 0.001 0.000 0.217 48 G HA3 -0.277 3.684 3.960 0.001 0.000 0.217 48 G C 1.683 176.585 174.900 0.003 0.000 1.168 48 G CA 1.148 46.250 45.100 0.003 0.000 0.771 48 G HN 0.278 nan 8.290 nan 0.000 0.551 49 K N -0.114 120.288 120.400 0.002 0.000 2.057 49 K HA 0.106 4.426 4.320 0.001 0.000 0.206 49 K C 2.438 179.039 176.600 0.002 0.000 1.050 49 K CA 0.773 57.061 56.287 0.002 0.000 0.935 49 K CB -0.192 32.309 32.500 0.001 0.000 0.715 49 K HN 0.312 nan 8.250 nan 0.000 0.439 50 I N 0.859 121.430 120.570 0.001 0.000 2.202 50 I HA -0.254 3.916 4.170 0.001 0.000 0.242 50 I C 2.756 178.874 176.117 0.003 0.000 1.091 50 I CA 1.081 62.382 61.300 0.000 0.000 1.368 50 I CB -0.157 37.843 38.000 -0.000 0.000 1.058 50 I HN 0.148 nan 8.210 nan 0.000 0.410 51 R N 0.950 121.452 120.500 0.004 0.000 2.092 51 R HA -0.126 4.215 4.340 0.001 0.000 0.231 51 R C 2.277 178.583 176.300 0.010 0.000 1.119 51 R CA 1.525 57.629 56.100 0.006 0.000 0.970 51 R CB -0.455 29.848 30.300 0.005 0.000 0.864 51 R HN 0.422 nan 8.270 nan 0.000 0.440 52 G N -0.511 108.294 108.800 0.010 0.000 2.421 52 G HA2 -0.231 3.730 3.960 0.001 0.000 0.216 52 G HA3 -0.231 3.730 3.960 0.001 0.000 0.216 52 G C 1.322 176.232 174.900 0.017 0.000 1.171 52 G CA 1.231 46.340 45.100 0.014 0.000 0.775 52 G HN 0.321 nan 8.290 nan 0.000 0.543 53 T N 0.960 115.520 114.554 0.010 0.000 2.821 53 T HA -0.092 4.259 4.350 0.001 0.000 0.267 53 T C 2.243 176.948 174.700 0.009 0.000 1.046 53 T CA 1.124 63.227 62.100 0.006 0.000 1.139 53 T CB -0.174 68.692 68.868 -0.005 0.000 0.871 53 T HN 0.137 nan 8.240 nan 0.000 0.454 54 L N 1.155 122.384 121.223 0.010 0.000 2.017 54 L HA 0.057 4.398 4.340 0.001 0.000 0.208 54 L C 2.139 179.025 176.870 0.026 0.000 1.073 54 L CA 1.446 56.293 54.840 0.013 0.000 0.745 54 L CB -0.809 41.255 42.059 0.009 0.000 0.894 54 L HN 0.163 nan 8.230 nan 0.000 0.432 55 L N -0.728 120.511 121.223 0.027 0.000 2.012 55 L HA -0.183 4.157 4.340 0.001 0.000 0.210 55 L C 2.359 179.265 176.870 0.060 0.000 1.073 55 L CA 2.068 56.929 54.840 0.034 0.000 0.748 55 L CB -0.982 41.093 42.059 0.027 0.000 0.891 55 L HN 0.424 nan 8.230 nan 0.000 0.431 56 L N -0.962 120.306 121.223 0.075 0.000 2.012 56 L HA -0.208 4.133 4.340 0.001 0.000 0.210 56 L C 2.429 179.423 176.870 0.207 0.000 1.073 56 L CA 2.287 57.212 54.840 0.141 0.000 0.748 56 L CB -0.827 41.301 42.059 0.114 0.000 0.891 56 L HN 0.327 nan 8.230 nan 0.000 0.431 57 S N -0.447 115.314 115.700 0.102 0.000 2.368 57 S HA -0.093 4.378 4.470 0.001 0.000 0.224 57 S C 1.924 176.593 174.600 0.115 0.000 1.029 57 S CA 1.499 59.745 58.200 0.078 0.000 0.988 57 S CB -0.467 62.737 63.200 0.006 0.000 0.838 57 S HN 0.457 nan 8.310 nan 0.000 0.462 58 L N 1.122 122.391 121.223 0.078 0.000 2.083 58 L HA -0.143 4.197 4.340 0.001 0.000 0.209 58 L C 2.765 179.672 176.870 0.061 0.000 1.083 58 L CA 1.143 56.015 54.840 0.054 0.000 0.752 58 L CB -0.677 41.400 42.059 0.030 0.000 0.899 58 L HN 0.334 nan 8.230 nan 0.000 0.433 59 A N -0.212 122.659 122.820 0.085 0.000 1.898 59 A HA -0.194 4.126 4.320 0.001 0.000 0.216 59 A C 2.058 179.646 177.584 0.007 0.000 1.181 59 A CA 1.293 53.348 52.037 0.030 0.000 0.620 59 A CB -0.809 18.200 19.000 0.016 0.000 0.819 59 A HN 0.289 nan 8.150 nan 0.000 0.442 60 F N -0.426 119.507 119.950 -0.029 0.000 2.161 60 F HA -0.192 4.336 4.527 0.001 0.000 0.300 60 F C 2.582 178.350 175.800 -0.053 0.000 1.089 60 F CA 1.810 59.794 58.000 -0.027 0.000 1.282 60 F CB -0.240 38.757 39.000 -0.004 0.000 1.010 60 F HN 0.138 nan 8.300 nan 0.000 0.485 61 M N -0.884 118.796 119.600 0.135 0.000 2.193 61 M HA -0.156 4.325 4.480 0.001 0.000 0.265 61 M C 2.137 178.416 176.300 -0.034 0.000 1.071 61 M CA 1.427 56.755 55.300 0.046 0.000 1.140 61 M CB -0.328 32.297 32.600 0.042 0.000 1.369 61 M HN -0.022 nan 8.290 nan 0.000 0.423 62 E N 0.906 121.078 120.200 -0.046 0.000 2.110 62 E HA -0.139 4.211 4.350 0.001 0.000 0.193 62 E C 1.805 178.295 176.600 -0.184 0.000 0.988 62 E CA 1.663 58.011 56.400 -0.087 0.000 0.804 62 E CB -0.070 29.592 29.700 -0.064 0.000 0.745 62 E HN 0.412 nan 8.360 nan 0.000 0.458 63 A N 0.366 123.033 122.820 -0.255 0.000 2.019 63 A HA -0.134 4.186 4.320 0.001 0.000 0.219 63 A C 2.164 179.198 177.584 -0.917 0.000 1.164 63 A CA 1.262 52.994 52.037 -0.508 0.000 0.644 63 A CB -0.639 18.088 19.000 -0.455 0.000 0.805 63 A HN 0.348 nan 8.150 nan 0.000 0.449 64 L N -0.941 119.970 121.223 -0.521 0.000 2.083 64 L HA -0.141 4.199 4.340 0.001 0.000 0.209 64 L C 2.630 179.362 176.870 -0.230 0.000 1.083 64 L CA 1.735 56.360 54.840 -0.358 0.000 0.752 64 L CB -0.866 41.153 42.059 -0.066 0.000 0.899 64 L HN 0.317 nan 8.230 nan 0.000 0.433 65 T N -0.188 114.259 114.554 -0.178 0.000 2.942 65 T HA 0.012 4.362 4.350 0.001 0.000 0.265 65 T C 1.928 176.575 174.700 -0.087 0.000 1.062 65 T CA 0.801 62.850 62.100 -0.086 0.000 1.139 65 T CB -0.045 68.789 68.868 -0.057 0.000 0.883 65 T HN 0.180 nan 8.240 nan 0.000 0.468 66 I N 0.409 120.871 120.570 -0.181 0.000 2.394 66 I HA -0.161 4.010 4.170 0.001 0.000 0.251 66 I C 2.003 178.123 176.117 0.004 0.000 1.136 66 I CA 1.149 62.381 61.300 -0.112 0.000 1.425 66 I CB -0.334 37.572 38.000 -0.156 0.000 1.079 66 I HN 0.217 nan 8.210 nan 0.000 0.425 67 Y N 0.901 121.201 120.300 -0.001 0.000 2.165 67 Y HA -0.152 4.398 4.550 0.000 0.000 0.286 67 Y C 2.654 178.558 175.900 0.007 0.000 1.155 67 Y CA 0.906 59.007 58.100 0.001 0.000 1.164 67 Y CB -1.688 36.774 38.460 0.002 0.000 0.978 67 Y HN 0.120 nan 8.280 nan 0.000 0.513 68 G N -0.136 108.756 108.800 0.154 0.000 2.418 68 G HA2 -0.240 3.720 3.960 0.001 0.000 0.217 68 G HA3 -0.240 3.720 3.960 0.001 0.000 0.217 68 G C 1.760 176.701 174.900 0.069 0.000 1.158 68 G CA 0.959 46.114 45.100 0.091 0.000 0.771 68 G HN 0.365 nan 8.290 nan 0.000 0.545 69 L N 0.827 122.084 121.223 0.056 0.000 2.042 69 L HA -0.037 4.303 4.340 0.001 0.000 0.210 69 L C 2.896 179.806 176.870 0.067 0.000 1.076 69 L CA 1.453 56.323 54.840 0.051 0.000 0.749 69 L CB -0.545 41.534 42.059 0.034 0.000 0.893 69 L HN 0.083 nan 8.230 nan 0.000 0.432 70 V N -1.272 118.691 119.914 0.082 0.000 2.343 70 V HA -0.277 3.843 4.120 0.001 0.000 0.247 70 V C 2.489 178.623 176.094 0.066 0.000 1.051 70 V CA 1.640 63.988 62.300 0.080 0.000 1.036 70 V CB -0.357 31.526 31.823 0.099 0.000 0.654 70 V HN 0.353 nan 8.190 nan 0.000 0.451 71 V N 0.179 120.132 119.914 0.064 0.000 2.343 71 V HA -0.255 3.866 4.120 0.001 0.000 0.247 71 V C 2.700 178.816 176.094 0.037 0.000 1.051 71 V CA 1.969 64.295 62.300 0.044 0.000 1.036 71 V CB -1.135 30.715 31.823 0.045 0.000 0.654 71 V HN 0.566 nan 8.190 nan 0.000 0.451 72 A N -0.135 122.710 122.820 0.042 0.000 1.883 72 A HA -0.198 4.123 4.320 0.001 0.000 0.217 72 A C 2.206 179.810 177.584 0.033 0.000 1.186 72 A CA 2.007 54.061 52.037 0.029 0.000 0.624 72 A CB -0.589 18.430 19.000 0.033 0.000 0.822 72 A HN 0.515 nan 8.150 nan 0.000 0.444 73 L N -0.686 120.589 121.223 0.087 0.000 2.141 73 L HA -0.123 4.218 4.340 0.001 0.000 0.209 73 L C 2.473 179.436 176.870 0.155 0.000 1.094 73 L CA 0.740 55.692 54.840 0.187 0.000 0.763 73 L CB -0.491 41.695 42.059 0.212 0.000 0.908 73 L HN 0.248 nan 8.230 nan 0.000 0.437 74 V N 0.179 120.139 119.914 0.076 0.000 2.358 74 V HA -0.260 3.861 4.120 0.001 0.000 0.246 74 V C 2.357 178.445 176.094 -0.010 0.000 1.047 74 V CA 1.486 63.808 62.300 0.036 0.000 1.035 74 V CB -0.296 31.531 31.823 0.006 0.000 0.658 74 V HN 0.354 nan 8.190 nan 0.000 0.452 75 L N -0.992 120.217 121.223 -0.023 0.000 2.265 75 L HA -0.150 4.190 4.340 0.001 0.000 0.215 75 L C 2.153 178.963 176.870 -0.100 0.000 1.117 75 L CA 0.902 55.715 54.840 -0.046 0.000 0.782 75 L CB -0.302 41.743 42.059 -0.023 0.000 0.914 75 L HN 0.321 nan 8.230 nan 0.000 0.441 76 L N -2.432 118.690 121.223 -0.168 0.000 2.425 76 L HA 0.088 4.429 4.340 0.001 0.000 0.215 76 L C 1.467 178.015 176.870 -0.536 0.000 1.065 76 L CA 1.443 56.036 54.840 -0.412 0.000 0.842 76 L CB -0.179 41.501 42.059 -0.632 0.000 1.033 76 L HN 0.050 nan 8.230 nan 0.000 0.474 77 F N -1.575 118.367 119.950 -0.014 0.000 2.784 77 F HA 0.464 4.990 4.527 -0.000 0.000 0.323 77 F C 1.142 176.927 175.800 -0.026 0.000 1.085 77 F CA 0.134 58.124 58.000 -0.016 0.000 1.196 77 F CB 0.125 39.118 39.000 -0.013 0.000 1.053 77 F HN -0.078 nan 8.300 nan 0.000 0.578 78 A N 0.150 123.028 122.820 0.097 0.000 2.843 78 A HA 0.249 4.570 4.320 0.001 0.000 0.248 78 A C -0.309 177.247 177.584 -0.047 0.000 0.904 78 A CA -0.457 51.597 52.037 0.029 0.000 1.091 78 A CB -0.834 18.183 19.000 0.029 0.000 1.208 78 A HN 0.147 nan 8.150 nan 0.000 0.476 79 N N 1.829 120.492 118.700 -0.062 0.000 2.447 79 N HA 0.209 4.950 4.740 0.001 0.000 0.263 79 N C -0.946 174.447 175.510 -0.195 0.000 1.226 79 N CA -0.846 52.132 53.050 -0.121 0.000 0.906 79 N CB 1.089 39.534 38.487 -0.071 0.000 1.060 79 N HN 0.193 nan 8.380 nan 0.000 0.468 80 P HA -0.023 nan 4.420 nan 0.000 0.236 80 P C -0.057 176.947 177.300 -0.493 0.000 1.177 80 P CA 1.127 63.897 63.100 -0.550 0.000 0.773 80 P CB 0.156 31.321 31.700 -0.891 0.000 0.878 81 F N -0.652 119.296 119.950 -0.003 0.000 2.619 81 F HA 0.125 4.652 4.527 0.001 0.000 0.281 81 F C 1.391 177.188 175.800 -0.006 0.000 1.065 81 F CA -0.306 57.692 58.000 -0.004 0.000 1.304 81 F CB 0.302 39.298 39.000 -0.006 0.000 1.059 81 F HN -0.295 nan 8.300 nan 0.000 0.648 82 V N 0.000 119.997 119.914 0.138 0.000 0.000 82 V HA 0.000 4.121 4.120 0.001 0.000 0.000 82 V CA 0.000 62.348 62.300 0.079 0.000 0.000 82 V CB 0.000 31.870 31.823 0.079 0.000 0.000 82 V HN 0.000 nan 8.190 nan 0.000 0.000