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 2ffg_1_B DATA FIRST_RESID 2 DATA SEQUENCE SQLXGIITRL QSLQETAEAA NEPXQRYFEV NGEKICSVKY FEKNQTFELT DATA SEQUENCE VFQKGEKPNT YPFDNIDXVS IEIFELLQL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.628 174.600 0.046 0.000 1.055 2 S CA 0.000 58.211 58.200 0.019 0.000 1.107 2 S CB 0.000 63.189 63.200 -0.019 0.000 0.593 3 Q N -0.482 119.378 119.800 0.100 0.000 2.079 3 Q HA -0.017 4.323 4.340 -0.000 0.000 0.200 3 Q C 0.999 177.089 176.000 0.151 0.000 0.974 3 Q CA 1.161 57.063 55.803 0.166 0.000 0.840 3 Q CB -0.160 28.753 28.738 0.291 0.000 0.898 3 Q HN 0.660 nan 8.270 nan 0.000 0.430 7 I N 2.281 122.913 120.570 0.105 0.000 2.252 7 I HA 0.001 4.171 4.170 -0.000 0.000 0.245 7 I C 2.689 178.831 176.117 0.041 0.000 1.102 7 I CA 0.964 62.334 61.300 0.117 0.000 1.385 7 I CB -0.745 37.242 38.000 -0.022 0.000 1.064 7 I HN 0.116 nan 8.210 nan 0.000 0.414 8 I N 1.255 121.814 120.570 -0.020 0.000 2.179 8 I HA -0.278 3.892 4.170 -0.000 0.000 0.242 8 I C 2.739 178.851 176.117 -0.008 0.000 1.088 8 I CA 2.208 63.477 61.300 -0.051 0.000 1.357 8 I CB -1.476 36.487 38.000 -0.062 0.000 1.051 8 I HN 0.329 nan 8.210 nan 0.000 0.409 9 T N -1.187 113.376 114.554 0.015 0.000 2.867 9 T HA -0.151 4.199 4.350 -0.000 0.000 0.268 9 T C 2.056 176.781 174.700 0.042 0.000 1.057 9 T CA 0.804 62.918 62.100 0.022 0.000 1.136 9 T CB -0.385 68.495 68.868 0.019 0.000 0.874 9 T HN 0.268 nan 8.240 nan 0.000 0.466 10 R N 0.646 121.193 120.500 0.078 0.000 2.081 10 R HA 0.135 4.475 4.340 -0.000 0.000 0.235 10 R C 2.573 178.938 176.300 0.108 0.000 1.131 10 R CA 1.321 57.477 56.100 0.093 0.000 0.960 10 R CB -0.579 29.811 30.300 0.150 0.000 0.856 10 R HN 0.391 nan 8.270 nan 0.000 0.436 11 L N 0.453 121.749 121.223 0.122 0.000 2.093 11 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 11 L C 2.493 179.429 176.870 0.109 0.000 1.085 11 L CA 1.261 56.168 54.840 0.113 0.000 0.755 11 L CB -0.431 41.581 42.059 -0.077 0.000 0.904 11 L HN 0.288 nan 8.230 nan 0.000 0.435 12 Q N -0.139 119.691 119.800 0.050 0.000 2.061 12 Q HA -0.217 4.123 4.340 -0.000 0.000 0.204 12 Q C 2.473 178.478 176.000 0.007 0.000 0.984 12 Q CA 2.190 58.014 55.803 0.035 0.000 0.846 12 Q CB -0.120 28.627 28.738 0.015 0.000 0.902 12 Q HN 0.600 nan 8.270 nan 0.000 0.421 13 S N 0.278 115.985 115.700 0.012 0.000 2.406 13 S HA -0.077 4.393 4.470 -0.000 0.000 0.228 13 S C 1.899 176.488 174.600 -0.019 0.000 1.020 13 S CA 0.296 58.491 58.200 -0.008 0.000 0.965 13 S CB -0.271 62.929 63.200 0.000 0.000 0.798 13 S HN 0.291 nan 8.310 nan 0.000 0.488 14 L N 1.767 123.001 121.223 0.018 0.000 1.989 14 L HA -0.156 4.184 4.340 -0.000 0.000 0.211 14 L C 2.812 179.627 176.870 -0.091 0.000 1.071 14 L CA 2.508 57.364 54.840 0.027 0.000 0.749 14 L CB -1.383 40.766 42.059 0.151 0.000 0.890 14 L HN 0.572 nan 8.230 nan 0.000 0.431 15 Q N -0.367 119.310 119.800 -0.205 0.000 2.050 15 Q HA -0.272 4.068 4.340 -0.000 0.000 0.202 15 Q C 1.982 177.721 176.000 -0.436 0.000 0.980 15 Q CA 2.194 57.553 55.803 -0.740 0.000 0.840 15 Q CB 0.033 28.373 28.738 -0.662 0.000 0.898 15 Q HN 0.538 nan 8.270 nan 0.000 0.424 16 E N -0.527 119.551 120.200 -0.204 0.000 2.072 16 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 16 E C 1.974 178.527 176.600 -0.078 0.000 0.985 16 E CA 1.807 58.139 56.400 -0.114 0.000 0.801 16 E CB 0.032 29.695 29.700 -0.062 0.000 0.750 16 E HN 0.601 nan 8.360 nan 0.000 0.452 17 T N -1.546 112.968 114.554 -0.066 0.000 2.995 17 T HA 0.043 4.393 4.350 -0.000 0.000 0.269 17 T C 1.934 176.612 174.700 -0.037 0.000 1.091 17 T CA 0.750 62.826 62.100 -0.040 0.000 1.128 17 T CB -0.059 68.791 68.868 -0.029 0.000 0.891 17 T HN 0.137 nan 8.240 nan 0.000 0.492 18 A N 1.700 124.488 122.820 -0.055 0.000 1.902 18 A HA 0.015 4.335 4.320 -0.000 0.000 0.217 18 A C 1.800 179.388 177.584 0.007 0.000 1.181 18 A CA 1.334 53.365 52.037 -0.009 0.000 0.623 18 A CB -0.487 18.543 19.000 0.049 0.000 0.818 18 A HN 0.504 nan 8.150 nan 0.000 0.443 19 E N -0.270 119.924 120.200 -0.010 0.000 2.201 19 E HA 0.575 4.925 4.350 -0.000 0.000 0.272 19 E C 0.042 176.638 176.600 -0.007 0.000 1.228 19 E CA 0.350 56.753 56.400 0.006 0.000 1.305 19 E CB -0.177 29.530 29.700 0.012 0.000 1.381 19 E HN 0.322 nan 8.360 nan 0.000 0.475 20 A N 1.590 124.406 122.820 -0.006 0.000 2.644 20 A HA 0.582 4.902 4.320 -0.000 0.000 0.193 20 A C 1.032 178.613 177.584 -0.005 0.000 1.464 20 A CA 0.371 52.403 52.037 -0.008 0.000 1.095 20 A CB 0.344 19.336 19.000 -0.013 0.000 1.405 20 A HN 0.469 nan 8.150 nan 0.000 0.558 21 A N -0.201 122.616 122.820 -0.004 0.000 2.699 21 A HA 0.384 4.704 4.320 -0.000 0.000 0.242 21 A C 0.244 177.827 177.584 -0.002 0.000 1.142 21 A CA 0.437 52.471 52.037 -0.004 0.000 1.008 21 A CB -0.708 18.287 19.000 -0.008 0.000 1.232 21 A HN 0.475 nan 8.150 nan 0.000 0.574 22 N N 1.086 119.788 118.700 0.004 0.000 2.696 22 N HA -0.192 4.548 4.740 -0.000 0.000 0.256 22 N C -0.598 174.912 175.510 -0.000 0.000 1.031 22 N CA 1.218 54.273 53.050 0.009 0.000 0.730 22 N CB -0.836 37.656 38.487 0.008 0.000 0.894 22 N HN 0.942 nan 8.380 nan 0.000 0.544 23 E N -2.360 117.836 120.200 -0.007 0.000 2.380 23 E HA 0.510 4.860 4.350 -0.000 0.000 0.281 23 E C -3.207 173.360 176.600 -0.056 0.000 0.999 23 E CA -1.803 54.577 56.400 -0.033 0.000 0.800 23 E CB 1.251 30.930 29.700 -0.034 0.000 1.228 23 E HN -0.208 nan 8.360 nan 0.000 0.436 27 R N 0.819 121.235 120.500 -0.140 0.000 2.604 27 R HA 0.506 4.846 4.340 -0.000 0.000 0.261 27 R C -1.672 174.483 176.300 -0.243 0.000 1.080 27 R CA -0.563 55.416 56.100 -0.202 0.000 0.917 27 R CB 1.236 31.440 30.300 -0.159 0.000 1.252 27 R HN 0.699 nan 8.270 nan 0.000 0.456 28 Y N 2.101 122.324 120.300 -0.129 0.000 2.419 28 Y HA 0.530 5.080 4.550 -0.000 0.000 0.328 28 Y C -0.364 175.351 175.900 -0.309 0.000 1.162 28 Y CA -0.297 57.785 58.100 -0.030 0.000 1.174 28 Y CB 1.252 39.740 38.460 0.048 0.000 1.228 28 Y HN 0.347 nan 8.280 nan 0.000 0.473 29 F N 1.061 121.182 119.950 0.285 0.000 2.518 29 F HA 0.484 5.011 4.527 -0.000 0.000 0.323 29 F C -0.319 175.566 175.800 0.142 0.000 1.129 29 F CA -0.915 57.180 58.000 0.158 0.000 0.920 29 F CB 1.616 40.674 39.000 0.097 0.000 1.160 29 F HN 0.449 nan 8.300 nan 0.000 0.440 30 E N 1.480 121.809 120.200 0.214 0.000 2.378 30 E HA 0.831 5.181 4.350 -0.000 0.000 0.265 30 E C -1.604 175.053 176.600 0.095 0.000 0.932 30 E CA -1.321 55.160 56.400 0.136 0.000 0.795 30 E CB 3.036 32.776 29.700 0.067 0.000 1.296 30 E HN 0.222 nan 8.360 nan 0.000 0.438 31 V N 2.377 122.328 119.914 0.061 0.000 2.462 31 V HA 0.234 4.354 4.120 -0.000 0.000 0.288 31 V C -0.659 175.447 176.094 0.019 0.000 1.020 31 V CA -1.028 61.293 62.300 0.035 0.000 0.857 31 V CB 0.903 32.740 31.823 0.023 0.000 1.013 31 V HN 0.761 nan 8.190 nan 0.000 0.431 32 N N 3.915 122.622 118.700 0.013 0.000 2.746 32 N HA -0.191 4.549 4.740 -0.000 0.000 0.250 32 N C 1.224 176.732 175.510 -0.003 0.000 1.055 32 N CA 1.430 54.482 53.050 0.003 0.000 0.699 32 N CB -1.007 37.480 38.487 0.001 0.000 0.919 32 N HN 1.570 nan 8.380 nan 0.000 0.548 33 G N -0.375 108.422 108.800 -0.004 0.000 2.220 33 G HA2 -0.376 3.583 3.960 -0.000 0.000 0.269 33 G HA3 -0.376 3.583 3.960 -0.000 0.000 0.269 33 G C -0.107 174.774 174.900 -0.032 0.000 0.977 33 G CA 0.989 46.077 45.100 -0.020 0.000 0.634 33 G HN 0.724 nan 8.290 nan 0.000 0.539 34 E N 0.960 121.151 120.200 -0.014 0.000 2.174 34 E HA 0.445 4.795 4.350 -0.000 0.000 0.282 34 E C 0.228 176.837 176.600 0.016 0.000 0.992 34 E CA -0.806 55.583 56.400 -0.017 0.000 0.803 34 E CB 0.370 30.069 29.700 -0.001 0.000 1.090 34 E HN 0.311 nan 8.360 nan 0.000 0.396 35 K N 5.052 125.440 120.400 -0.020 0.000 2.412 35 K HA 0.080 4.400 4.320 -0.000 0.000 0.284 35 K C 0.635 177.401 176.600 0.277 0.000 1.046 35 K CA -0.263 56.074 56.287 0.083 0.000 0.999 35 K CB 0.735 33.164 32.500 -0.118 0.000 0.941 35 K HN 0.559 nan 8.250 nan 0.000 0.474 36 I N 1.616 122.391 120.570 0.341 0.000 2.810 36 I HA -0.017 4.153 4.170 -0.000 0.000 0.262 36 I C 1.176 177.492 176.117 0.332 0.000 1.131 36 I CA 0.594 62.078 61.300 0.306 0.000 1.453 36 I CB -0.711 37.392 38.000 0.171 0.000 1.161 36 I HN 0.731 nan 8.210 nan 0.000 0.444 37 C N -1.544 117.946 119.300 0.316 0.000 3.320 37 C HA 0.777 5.237 4.460 -0.000 0.000 0.335 37 C C -0.167 174.979 174.990 0.260 0.000 1.430 37 C CA -0.899 58.117 59.018 -0.004 0.000 1.271 37 C CB 1.474 29.205 27.740 -0.016 0.000 1.609 37 C HN 0.289 nan 8.230 nan 0.000 0.457 38 S N -0.129 115.598 115.700 0.044 0.000 2.549 38 S HA 0.880 5.350 4.470 -0.000 0.000 0.280 38 S C -1.362 173.316 174.600 0.131 0.000 1.109 38 S CA -0.357 57.947 58.200 0.173 0.000 0.905 38 S CB 1.598 64.894 63.200 0.161 0.000 1.081 38 S HN 1.415 nan 8.310 nan 0.000 0.477 39 V N 3.539 123.555 119.914 0.170 0.000 2.789 39 V HA 0.677 4.797 4.120 -0.000 0.000 0.311 39 V C -0.474 175.732 176.094 0.186 0.000 1.073 39 V CA -0.829 61.607 62.300 0.226 0.000 0.921 39 V CB 1.958 33.979 31.823 0.331 0.000 1.009 39 V HN 0.926 nan 8.190 nan 0.000 0.426 40 K N 2.362 122.909 120.400 0.246 0.000 2.464 40 K HA 0.601 4.921 4.320 -0.000 0.000 0.253 40 K C -2.205 174.559 176.600 0.274 0.000 0.933 40 K CA -0.686 55.703 56.287 0.169 0.000 0.801 40 K CB 2.556 35.115 32.500 0.097 0.000 1.271 40 K HN 0.691 nan 8.250 nan 0.000 0.430 41 Y N 3.091 123.372 120.300 -0.032 0.000 2.429 41 Y HA 0.516 5.066 4.550 -0.000 0.000 0.342 41 Y C -1.695 174.061 175.900 -0.241 0.000 1.004 41 Y CA -0.880 57.161 58.100 -0.098 0.000 1.075 41 Y CB 1.038 39.364 38.460 -0.224 0.000 1.214 41 Y HN 0.459 nan 8.280 nan 0.000 0.455 42 F N 5.187 124.607 119.950 -0.883 0.000 2.347 42 F HA 0.301 4.828 4.527 -0.000 0.000 0.366 42 F C 1.138 176.508 175.800 -0.717 0.000 1.107 42 F CA -0.717 56.951 58.000 -0.554 0.000 1.058 42 F CB 1.479 40.263 39.000 -0.360 0.000 1.236 42 F HN 0.711 nan 8.300 nan 0.000 0.456 43 E N 2.399 122.521 120.200 -0.131 0.000 2.012 43 E HA -0.234 4.116 4.350 -0.000 0.000 0.197 43 E C 0.990 177.598 176.600 0.014 0.000 1.007 43 E CA 1.195 57.651 56.400 0.092 0.000 0.816 43 E CB 0.156 29.936 29.700 0.132 0.000 0.762 43 E HN 0.288 nan 8.360 nan 0.000 0.451 44 K N 0.612 121.023 120.400 0.019 0.000 2.715 44 K HA 0.018 4.338 4.320 -0.000 0.000 0.248 44 K C -0.045 176.556 176.600 0.001 0.000 1.276 44 K CA 0.262 56.559 56.287 0.018 0.000 1.209 44 K CB -0.333 32.184 32.500 0.027 0.000 1.509 44 K HN 0.159 nan 8.250 nan 0.000 0.261 45 N N 0.114 118.788 118.700 -0.043 0.000 2.454 45 N HA -0.093 4.647 4.740 -0.000 0.000 0.321 45 N C -0.871 174.566 175.510 -0.122 0.000 0.690 45 N CA 0.260 53.259 53.050 -0.085 0.000 0.556 45 N CB 0.306 38.735 38.487 -0.097 0.000 2.430 45 N HN 0.200 nan 8.380 nan 0.000 1.189 46 Q N 0.728 120.405 119.800 -0.204 0.000 2.493 46 Q HA -0.097 4.243 4.340 -0.000 0.000 0.278 46 Q C -1.224 174.632 176.000 -0.240 0.000 1.198 46 Q CA 1.388 57.092 55.803 -0.165 0.000 0.880 46 Q CB -2.214 26.524 28.738 -0.001 0.000 1.260 46 Q HN 0.663 nan 8.270 nan 0.000 0.470 47 T N -3.323 110.940 114.554 -0.485 0.000 2.906 47 T HA 0.814 5.164 4.350 -0.000 0.000 0.295 47 T C -0.361 174.153 174.700 -0.312 0.000 1.061 47 T CA -0.779 61.165 62.100 -0.259 0.000 1.000 47 T CB 1.355 70.137 68.868 -0.144 0.000 1.103 47 T HN 0.082 nan 8.240 nan 0.000 0.486 48 F N 0.737 120.797 119.950 0.183 0.000 2.436 48 F HA 0.503 5.030 4.527 -0.000 0.000 0.340 48 F C 0.821 176.799 175.800 0.297 0.000 1.113 48 F CA -0.748 57.429 58.000 0.296 0.000 1.022 48 F CB 1.737 40.915 39.000 0.297 0.000 1.128 48 F HN 0.583 nan 8.300 nan 0.000 0.466 49 E N 3.370 123.856 120.200 0.476 0.000 2.129 49 E HA 0.328 4.678 4.350 -0.000 0.000 0.268 49 E C -1.384 175.418 176.600 0.335 0.000 0.900 49 E CA -0.954 55.661 56.400 0.360 0.000 0.755 49 E CB 2.002 31.877 29.700 0.293 0.000 1.117 49 E HN 0.382 nan 8.360 nan 0.000 0.410 50 L N 3.317 124.761 121.223 0.368 0.000 2.275 50 L HA 0.334 4.674 4.340 -0.000 0.000 0.288 50 L C -0.644 176.348 176.870 0.203 0.000 1.046 50 L CA 0.201 55.211 54.840 0.282 0.000 0.805 50 L CB 1.474 43.743 42.059 0.349 0.000 1.193 50 L HN 0.311 nan 8.230 nan 0.000 0.426 51 T N 4.860 119.443 114.554 0.047 0.000 2.770 51 T HA 0.531 4.881 4.350 -0.000 0.000 0.283 51 T C -0.522 173.987 174.700 -0.319 0.000 0.988 51 T CA -0.360 61.677 62.100 -0.106 0.000 0.957 51 T CB 1.178 69.966 68.868 -0.133 0.000 0.930 51 T HN 0.339 nan 8.240 nan 0.000 0.443 52 V N 4.612 124.420 119.914 -0.177 0.000 2.472 52 V HA 0.514 4.634 4.120 -0.000 0.000 0.290 52 V C -0.556 175.410 176.094 -0.212 0.000 1.037 52 V CA -0.879 61.308 62.300 -0.187 0.000 0.908 52 V CB 0.833 32.721 31.823 0.107 0.000 0.985 52 V HN 0.704 nan 8.190 nan 0.000 0.454 53 F N 3.229 123.259 119.950 0.133 0.000 2.385 53 F HA 0.608 5.135 4.527 -0.000 0.000 0.336 53 F C 0.493 176.340 175.800 0.077 0.000 1.100 53 F CA -0.799 57.261 58.000 0.100 0.000 1.116 53 F CB 1.248 40.304 39.000 0.093 0.000 1.166 53 F HN 0.554 nan 8.300 nan 0.000 0.511 54 Q N 1.667 121.631 119.800 0.274 0.000 2.269 54 Q HA 0.395 4.735 4.340 -0.000 0.000 0.263 54 Q C -1.211 174.862 176.000 0.122 0.000 0.983 54 Q CA -1.133 54.766 55.803 0.160 0.000 0.777 54 Q CB 1.888 30.699 28.738 0.121 0.000 1.273 54 Q HN 0.495 nan 8.270 nan 0.000 0.440 55 K N 1.255 121.707 120.400 0.087 0.000 2.504 55 K HA 0.094 4.414 4.320 -0.000 0.000 0.278 55 K C 0.906 177.532 176.600 0.044 0.000 1.025 55 K CA 1.536 57.853 56.287 0.051 0.000 1.093 55 K CB 0.027 32.547 32.500 0.033 0.000 0.873 55 K HN 1.017 nan 8.250 nan 0.000 0.483 56 G N 2.461 111.282 108.800 0.034 0.000 2.160 56 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.251 56 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.251 56 G C -0.306 174.617 174.900 0.038 0.000 1.008 56 G CA 0.400 45.518 45.100 0.030 0.000 0.724 56 G HN 0.629 nan 8.290 nan 0.000 0.514 57 E N -1.252 118.981 120.200 0.054 0.000 2.433 57 E HA 0.506 4.856 4.350 -0.000 0.000 0.278 57 E C -0.155 176.490 176.600 0.074 0.000 0.976 57 E CA -1.026 55.408 56.400 0.057 0.000 0.793 57 E CB 1.446 31.181 29.700 0.059 0.000 1.311 57 E HN 0.227 nan 8.360 nan 0.000 0.460 58 K N 2.423 122.859 120.400 0.060 0.000 2.382 58 K HA 0.192 4.512 4.320 -0.000 0.000 0.275 58 K C -2.175 174.472 176.600 0.078 0.000 1.009 58 K CA -1.172 55.153 56.287 0.065 0.000 0.970 58 K CB 0.424 32.946 32.500 0.037 0.000 0.934 58 K HN 0.183 nan 8.250 nan 0.000 0.479 59 P HA 0.104 nan 4.420 nan 0.000 0.282 59 P C -1.163 176.128 177.300 -0.015 0.000 1.249 59 P CA -0.465 62.693 63.100 0.095 0.000 0.806 59 P CB 0.795 32.607 31.700 0.188 0.000 0.984 60 N N 0.911 119.567 118.700 -0.072 0.000 2.499 60 N HA 0.226 4.966 4.740 -0.000 0.000 0.281 60 N C 0.082 175.319 175.510 -0.455 0.000 1.098 60 N CA 0.194 53.067 53.050 -0.294 0.000 0.979 60 N CB 1.147 39.442 38.487 -0.319 0.000 1.121 60 N HN 0.467 nan 8.380 nan 0.000 0.466 61 T N -0.229 114.003 114.554 -0.537 0.000 2.888 61 T HA 0.612 4.962 4.350 -0.000 0.000 0.284 61 T C -0.920 173.429 174.700 -0.585 0.000 1.017 61 T CA -0.562 61.320 62.100 -0.363 0.000 1.022 61 T CB 0.774 69.553 68.868 -0.148 0.000 1.013 61 T HN 0.302 nan 8.240 nan 0.000 0.465 62 Y N 1.877 122.199 120.300 0.038 0.000 2.354 62 Y HA 0.502 5.052 4.550 0.000 0.000 0.330 62 Y C -2.552 173.329 175.900 -0.032 0.000 1.011 62 Y CA -2.403 55.676 58.100 -0.035 0.000 1.099 62 Y CB 2.380 40.836 38.460 -0.007 0.000 1.179 62 Y HN 0.553 nan 8.280 nan 0.000 0.442 63 P HA 0.422 nan 4.420 nan 0.000 0.281 63 P C -1.185 175.987 177.300 -0.213 0.000 1.249 63 P CA -0.239 62.849 63.100 -0.021 0.000 0.810 63 P CB 1.391 33.038 31.700 -0.088 0.000 1.008 64 F N 0.695 120.728 119.950 0.138 0.000 2.581 64 F HA 0.187 4.714 4.527 -0.000 0.000 0.311 64 F C 0.599 176.529 175.800 0.217 0.000 1.113 64 F CA -0.375 57.721 58.000 0.159 0.000 0.935 64 F CB 1.919 41.020 39.000 0.169 0.000 1.232 64 F HN 0.229 nan 8.300 nan 0.000 0.445 65 D N -1.197 119.405 120.400 0.337 0.000 2.398 65 D HA 0.089 4.729 4.640 -0.000 0.000 0.210 65 D C -0.221 176.284 176.300 0.341 0.000 1.094 65 D CA 0.172 54.337 54.000 0.275 0.000 0.839 65 D CB 0.217 41.099 40.800 0.135 0.000 0.963 65 D HN 0.191 nan 8.370 nan 0.000 0.506 66 N N 0.844 119.767 118.700 0.372 0.000 2.346 66 N HA 0.192 4.932 4.740 -0.000 0.000 0.289 66 N C 0.313 175.905 175.510 0.135 0.000 1.027 66 N CA -0.576 52.630 53.050 0.260 0.000 0.864 66 N CB 1.860 40.447 38.487 0.166 0.000 1.370 66 N HN 0.046 nan 8.380 nan 0.000 0.481 67 I N 1.554 122.166 120.570 0.071 0.000 2.361 67 I HA -0.174 3.996 4.170 -0.000 0.000 0.251 67 I C 0.313 176.258 176.117 -0.287 0.000 1.133 67 I CA 1.100 62.211 61.300 -0.316 0.000 1.413 67 I CB 0.138 38.064 38.000 -0.125 0.000 1.073 67 I HN 0.512 nan 8.210 nan 0.000 0.424 71 S N 1.215 116.618 115.700 -0.495 0.000 2.370 71 S HA -0.106 4.364 4.470 -0.000 0.000 0.226 71 S C 1.712 176.161 174.600 -0.253 0.000 1.033 71 S CA 2.048 60.032 58.200 -0.360 0.000 1.011 71 S CB -0.193 62.844 63.200 -0.271 0.000 0.852 71 S HN 0.557 nan 8.310 nan 0.000 0.457 72 I N 1.435 121.870 120.570 -0.224 0.000 2.202 72 I HA -0.095 4.075 4.170 -0.000 0.000 0.242 72 I C 2.618 178.685 176.117 -0.084 0.000 1.091 72 I CA 1.344 62.572 61.300 -0.121 0.000 1.368 72 I CB -1.348 36.590 38.000 -0.103 0.000 1.058 72 I HN 0.263 nan 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