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 1kib_1_H DATA FIRST_RESID 1 DATA SEQUENCE GDVAAGASVF SANCAACHMG GRNVIVANKT LSKSDLAKYL KGFDDDAVAA DATA SEQUENCE VAYQVTNGKN AMPGFNGRLS PKQIEDVAAY VVDQAEKGW 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.911 174.900 0.019 0.000 0.946 1 G CA 0.000 45.108 45.100 0.013 0.000 0.502 2 D N 1.280 121.693 120.400 0.021 0.000 2.137 2 D HA -0.132 4.507 4.640 -0.001 0.000 0.193 2 D C 2.703 179.031 176.300 0.046 0.000 0.993 2 D CA 2.218 56.235 54.000 0.029 0.000 0.846 2 D CB -0.331 40.484 40.800 0.024 0.000 0.990 2 D HN 0.160 nan 8.370 nan 0.000 0.448 3 V N 1.526 121.473 119.914 0.054 0.000 2.295 3 V HA -0.196 3.923 4.120 -0.001 0.000 0.246 3 V C 2.717 178.882 176.094 0.119 0.000 1.049 3 V CA 2.010 64.371 62.300 0.100 0.000 1.024 3 V CB -1.094 30.767 31.823 0.063 0.000 0.648 3 V HN 0.342 nan 8.190 nan 0.000 0.447 4 A N 0.069 122.928 122.820 0.065 0.000 1.940 4 A HA -0.131 4.188 4.320 -0.001 0.000 0.219 4 A C 2.348 179.935 177.584 0.005 0.000 1.176 4 A CA 2.268 54.330 52.037 0.042 0.000 0.631 4 A CB -0.660 18.355 19.000 0.025 0.000 0.814 4 A HN 0.601 nan 8.150 nan 0.000 0.446 5 A N -0.854 121.967 122.820 0.003 0.000 1.975 5 A HA 0.296 4.615 4.320 -0.001 0.000 0.215 5 A C 2.333 179.888 177.584 -0.048 0.000 1.170 5 A CA 1.393 53.420 52.037 -0.017 0.000 0.656 5 A CB -1.131 17.867 19.000 -0.002 0.000 0.821 5 A HN 0.696 nan 8.150 nan 0.000 0.449 6 G N -0.061 108.720 108.800 -0.031 0.000 2.450 6 G HA2 -0.029 3.931 3.960 -0.001 0.000 0.220 6 G HA3 -0.029 3.931 3.960 -0.001 0.000 0.220 6 G C 1.671 176.363 174.900 -0.347 0.000 1.130 6 G CA 1.376 46.440 45.100 -0.060 0.000 0.760 6 G HN 0.725 nan 8.290 nan 0.000 0.557 7 A N 0.947 123.456 122.820 -0.519 0.000 1.908 7 A HA -0.025 4.294 4.320 -0.001 0.000 0.218 7 A C 2.732 180.117 177.584 -0.332 0.000 1.181 7 A CA 2.329 53.862 52.037 -0.841 0.000 0.627 7 A CB -0.662 18.129 19.000 -0.348 0.000 0.818 7 A HN 0.334 nan 8.150 nan 0.000 0.445 8 S N -0.231 115.372 115.700 -0.160 0.000 2.348 8 S HA -0.149 4.320 4.470 -0.001 0.000 0.221 8 S C 1.918 176.485 174.600 -0.054 0.000 1.033 8 S CA 1.507 59.665 58.200 -0.069 0.000 1.010 8 S CB -0.745 62.431 63.200 -0.042 0.000 0.891 8 S HN 0.362 nan 8.310 nan 0.000 0.442 9 V N 1.530 121.405 119.914 -0.066 0.000 2.282 9 V HA -0.224 3.895 4.120 -0.001 0.000 0.249 9 V C 1.920 177.975 176.094 -0.064 0.000 1.057 9 V CA 2.075 64.341 62.300 -0.057 0.000 1.032 9 V CB -0.883 30.908 31.823 -0.054 0.000 0.645 9 V HN 0.431 nan 8.190 nan 0.000 0.447 10 F N 2.026 121.847 119.950 -0.214 0.000 2.069 10 F HA -0.258 4.268 4.527 -0.001 0.000 0.298 10 F C 2.805 178.563 175.800 -0.069 0.000 1.113 10 F CA 2.039 59.945 58.000 -0.155 0.000 1.214 10 F CB -0.462 38.382 39.000 -0.261 0.000 0.978 10 F HN 0.259 nan 8.300 nan 0.000 0.474 11 S N 0.426 116.227 115.700 0.168 0.000 2.368 11 S HA -0.156 4.313 4.470 -0.001 0.000 0.225 11 S C 2.222 176.821 174.600 -0.003 0.000 1.030 11 S CA 0.890 59.164 58.200 0.122 0.000 0.999 11 S CB -1.269 62.000 63.200 0.116 0.000 0.844 11 S HN 0.422 nan 8.310 nan 0.000 0.459 12 A N 2.093 124.901 122.820 -0.020 0.000 2.015 12 A HA 0.064 4.384 4.320 -0.001 0.000 0.219 12 A C 1.826 179.387 177.584 -0.038 0.000 1.163 12 A CA 1.523 53.547 52.037 -0.022 0.000 0.646 12 A CB -0.560 18.433 19.000 -0.012 0.000 0.806 12 A HN 0.697 nan 8.150 nan 0.000 0.448 13 N N -2.894 115.743 118.700 -0.105 0.000 2.297 13 N HA 0.086 4.826 4.740 -0.001 0.000 0.208 13 N C 0.916 176.306 175.510 -0.201 0.000 1.176 13 N CA 0.741 53.735 53.050 -0.094 0.000 0.882 13 N CB 0.592 39.005 38.487 -0.124 0.000 1.134 13 N HN 0.428 nan 8.380 nan 0.000 0.489 14 C N -0.443 118.575 119.300 -0.471 0.000 2.800 14 C HA 0.474 4.934 4.460 -0.001 0.000 0.379 14 C C 2.598 177.251 174.990 -0.562 0.000 1.304 14 C CA -0.182 58.454 59.018 -0.637 0.000 1.960 14 C CB -0.586 26.422 27.740 -1.220 0.000 2.599 14 C HN 0.430 nan 8.230 nan 0.000 0.578 15 A N 1.626 124.127 122.820 -0.532 0.000 2.032 15 A HA 0.008 4.327 4.320 -0.001 0.000 0.221 15 A C 2.305 179.857 177.584 -0.052 0.000 1.165 15 A CA 2.073 54.058 52.037 -0.086 0.000 0.645 15 A CB -0.745 18.323 19.000 0.114 0.000 0.807 15 A HN 0.627 nan 8.150 nan 0.000 0.453 16 A N -1.156 121.608 122.820 -0.093 0.000 1.892 16 A HA -0.222 4.097 4.320 -0.001 0.000 0.218 16 A C 2.110 179.629 177.584 -0.109 0.000 1.188 16 A CA 1.975 53.968 52.037 -0.073 0.000 0.631 16 A CB -0.987 17.976 19.000 -0.062 0.000 0.822 16 A HN 0.741 nan 8.150 nan 0.000 0.447 17 C N -2.539 116.647 119.300 -0.190 0.000 3.065 17 C HA 0.321 4.781 4.460 -0.001 0.000 0.285 17 C C 1.023 175.745 174.990 -0.446 0.000 1.257 17 C CA -0.338 58.482 59.018 -0.329 0.000 1.691 17 C CB -0.856 26.612 27.740 -0.454 0.000 2.089 17 C HN 0.634 nan 8.230 nan 0.000 0.630 18 H N -0.178 118.849 119.070 -0.072 0.000 2.562 18 H HA 0.292 4.848 4.556 -0.001 0.000 0.249 18 H C 0.186 175.545 175.328 0.051 0.000 1.195 18 H CA -0.225 55.804 56.048 -0.033 0.000 0.938 18 H CB -0.140 29.637 29.762 0.024 0.000 1.891 18 H HN 0.434 nan 8.280 nan 0.000 0.595 19 M N 0.328 119.991 119.600 0.105 0.000 2.260 19 M HA 0.100 4.579 4.480 -0.001 0.000 0.348 19 M C 1.140 177.460 176.300 0.033 0.000 1.342 19 M CA 1.441 56.817 55.300 0.127 0.000 1.040 19 M CB 0.341 32.981 32.600 0.068 0.000 1.810 19 M HN 0.669 nan 8.290 nan 0.000 0.453 20 G N 2.882 111.716 108.800 0.057 0.000 2.180 20 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.263 20 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.263 20 G C 0.802 175.460 174.900 -0.402 0.000 0.989 20 G CA 0.593 45.678 45.100 -0.025 0.000 0.692 20 G HN 1.871 nan 8.290 nan 0.000 0.526 21 G N -1.624 106.710 108.800 -0.776 0.000 2.148 21 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.254 21 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.254 21 G C 0.614 175.110 174.900 -0.673 0.000 0.981 21 G CA 1.353 45.528 45.100 -1.541 0.000 0.670 21 G HN 1.080 nan 8.290 nan 0.000 0.528 22 R N -0.653 119.672 120.500 -0.293 0.000 2.527 22 R HA 0.638 4.978 4.340 -0.001 0.000 0.236 22 R C 0.068 176.372 176.300 0.005 0.000 1.257 22 R CA -0.574 55.449 56.100 -0.129 0.000 1.088 22 R CB 0.300 30.547 30.300 -0.088 0.000 1.396 22 R HN 0.118 nan 8.270 nan 0.000 0.571 23 N N 0.062 118.751 118.700 -0.019 0.000 2.609 23 N HA 0.087 4.827 4.740 -0.001 0.000 0.268 23 N C 0.033 175.488 175.510 -0.093 0.000 1.106 23 N CA -0.095 52.931 53.050 -0.040 0.000 0.823 23 N CB 1.773 40.264 38.487 0.007 0.000 1.263 23 N HN 0.317 nan 8.380 nan 0.000 0.533 24 V N 3.076 122.909 119.914 -0.135 0.000 2.913 24 V HA -0.121 3.998 4.120 -0.001 0.000 0.260 24 V C 1.720 177.755 176.094 -0.098 0.000 1.098 24 V CA 1.081 63.318 62.300 -0.105 0.000 1.121 24 V CB -0.330 31.428 31.823 -0.109 0.000 0.714 24 V HN 0.566 nan 8.190 nan 0.000 0.487 25 I N -0.848 119.651 120.570 -0.118 0.000 2.594 25 I HA 0.052 4.221 4.170 -0.001 0.000 0.237 25 I C 0.907 176.979 176.117 -0.075 0.000 1.071 25 I CA 1.032 62.277 61.300 -0.092 0.000 1.427 25 I CB -0.065 37.876 38.000 -0.099 0.000 1.218 25 I HN -0.036 nan 8.210 nan 0.000 0.444 26 V N 2.068 121.934 119.914 -0.079 0.000 2.240 26 V HA 0.440 4.559 4.120 -0.001 0.000 0.265 26 V C 1.302 177.347 176.094 -0.081 0.000 1.073 26 V CA -0.130 62.123 62.300 -0.079 0.000 0.857 26 V CB -0.068 31.701 31.823 -0.090 0.000 1.114 26 V HN 0.399 nan 8.190 nan 0.000 0.469 27 A N 4.902 127.682 122.820 -0.066 0.000 1.899 27 A HA -0.303 4.016 4.320 -0.001 0.000 0.230 27 A C 1.975 179.526 177.584 -0.055 0.000 1.593 27 A CA 2.855 54.860 52.037 -0.054 0.000 0.728 27 A CB -0.646 18.330 19.000 -0.040 0.000 0.848 27 A HN 0.893 nan 8.150 nan 0.000 0.490 28 N N -0.854 117.801 118.700 -0.074 0.000 2.521 28 N HA -0.048 4.691 4.740 -0.001 0.000 0.188 28 N C -0.186 175.232 175.510 -0.154 0.000 1.146 28 N CA 0.591 53.600 53.050 -0.069 0.000 0.893 28 N CB -0.004 38.457 38.487 -0.044 0.000 0.975 28 N HN 0.403 nan 8.380 nan 0.000 0.451 29 K N 1.929 122.210 120.400 -0.198 0.000 2.598 29 K HA 0.122 4.441 4.320 -0.001 0.000 0.226 29 K C 0.416 176.987 176.600 -0.047 0.000 1.156 29 K CA -0.121 56.027 56.287 -0.232 0.000 1.122 29 K CB 0.581 32.924 32.500 -0.263 0.000 1.739 29 K HN 0.323 nan 8.250 nan 0.000 0.472 30 T N -2.639 111.910 114.554 -0.009 0.000 2.814 30 T HA 0.364 4.713 4.350 -0.001 0.000 0.284 30 T C 0.999 175.672 174.700 -0.045 0.000 0.998 30 T CA -0.704 61.384 62.100 -0.020 0.000 0.935 30 T CB 0.665 69.503 68.868 -0.049 0.000 1.167 30 T HN 0.292 nan 8.240 nan 0.000 0.545 31 L N 1.592 122.739 121.223 -0.127 0.000 2.912 31 L HA 0.274 4.614 4.340 -0.001 0.000 0.240 31 L C 0.796 177.772 176.870 0.178 0.000 1.262 31 L CA -0.596 54.219 54.840 -0.042 0.000 1.058 31 L CB -0.514 41.484 42.059 -0.101 0.000 1.383 31 L HN 0.713 nan 8.230 nan 0.000 0.512 32 S N -1.752 114.003 115.700 0.092 0.000 2.585 32 S HA 0.219 4.688 4.470 -0.001 0.000 0.277 32 S C 1.013 175.661 174.600 0.079 0.000 1.241 32 S CA -0.787 57.517 58.200 0.173 0.000 1.041 32 S CB 2.373 65.636 63.200 0.106 0.000 0.987 32 S HN 0.207 nan 8.310 nan 0.000 0.512 33 K N 1.614 122.073 120.400 0.099 0.000 2.059 33 K HA -0.194 4.125 4.320 -0.001 0.000 0.212 33 K C 2.144 178.755 176.600 0.018 0.000 1.050 33 K CA 2.050 58.379 56.287 0.071 0.000 0.927 33 K CB -0.660 31.924 32.500 0.140 0.000 0.714 33 K HN 0.776 nan 8.250 nan 0.000 0.447 34 S N 1.412 117.135 115.700 0.039 0.000 2.368 34 S HA -0.204 4.265 4.470 -0.001 0.000 0.226 34 S C 1.479 176.065 174.600 -0.024 0.000 1.044 34 S CA 1.952 60.163 58.200 0.019 0.000 1.062 34 S CB -0.528 62.691 63.200 0.031 0.000 0.931 34 S HN 0.383 nan 8.310 nan 0.000 0.440 35 D N 0.972 121.375 120.400 0.006 0.000 2.120 35 D HA 0.067 4.706 4.640 -0.001 0.000 0.202 35 D C 1.920 178.217 176.300 -0.004 0.000 0.972 35 D CA 0.349 54.394 54.000 0.075 0.000 0.837 35 D CB -0.528 40.383 40.800 0.184 0.000 0.989 35 D HN 0.096 nan 8.370 nan 0.000 0.469 36 L N 1.160 122.280 121.223 -0.171 0.000 2.043 36 L HA -0.164 4.175 4.340 -0.001 0.000 0.212 36 L C 2.298 178.827 176.870 -0.568 0.000 1.075 36 L CA 1.495 56.037 54.840 -0.497 0.000 0.752 36 L CB -1.132 40.368 42.059 -0.932 0.000 0.891 36 L HN -0.022 nan 8.230 nan 0.000 0.432 37 A N -1.265 121.351 122.820 -0.340 0.000 1.898 37 A HA -0.246 4.073 4.320 -0.001 0.000 0.216 37 A C 2.453 180.017 177.584 -0.033 0.000 1.181 37 A CA 1.850 53.926 52.037 0.066 0.000 0.620 37 A CB -0.458 18.648 19.000 0.177 0.000 0.819 37 A HN 0.387 nan 8.150 nan 0.000 0.442 38 K N -1.620 118.669 120.400 -0.184 0.000 2.002 38 K HA -0.161 4.159 4.320 -0.001 0.000 0.209 38 K C 1.623 177.953 176.600 -0.450 0.000 1.048 38 K CA 2.025 58.068 56.287 -0.407 0.000 0.930 38 K CB -0.254 31.808 32.500 -0.730 0.000 0.714 38 K HN 0.637 nan 8.250 nan 0.000 0.438 39 Y N -0.170 120.119 120.300 -0.018 0.000 2.507 39 Y HA 0.215 4.765 4.550 -0.001 0.000 0.263 39 Y C 0.629 176.535 175.900 0.010 0.000 1.093 39 Y CA -0.526 57.572 58.100 -0.003 0.000 1.285 39 Y CB 0.439 38.894 38.460 -0.009 0.000 1.115 39 Y HN -0.084 nan 8.280 nan 0.000 0.533 40 L N 2.409 123.703 121.223 0.118 0.000 2.367 40 L HA 0.159 4.499 4.340 -0.001 0.000 0.275 40 L C -0.174 176.786 176.870 0.150 0.000 1.129 40 L CA -0.538 54.373 54.840 0.118 0.000 0.839 40 L CB 0.498 42.587 42.059 0.051 0.000 1.133 40 L HN -0.047 nan 8.230 nan 0.000 0.453 41 K N 3.295 123.781 120.400 0.142 0.000 2.383 41 K HA 0.179 4.499 4.320 -0.001 0.000 0.286 41 K C 0.838 177.498 176.600 0.100 0.000 1.051 41 K CA 0.587 56.937 56.287 0.106 0.000 0.974 41 K CB 0.649 33.197 32.500 0.080 0.000 0.968 41 K HN 0.894 nan 8.250 nan 0.000 0.475 42 G N 3.062 111.914 108.800 0.087 0.000 2.143 42 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.248 42 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.248 42 G C 0.600 175.561 174.900 0.101 0.000 0.991 42 G CA 0.222 45.357 45.100 0.058 0.000 0.689 42 G HN 0.606 nan 8.290 nan 0.000 0.522 43 F N 2.324 122.283 119.950 0.014 0.000 2.216 43 F HA -0.015 4.511 4.527 -0.001 0.000 0.300 43 F C 2.227 178.031 175.800 0.007 0.000 1.085 43 F CA 2.043 60.055 58.000 0.020 0.000 1.326 43 F CB 0.077 39.095 39.000 0.031 0.000 1.027 43 F HN 0.372 nan 8.300 nan 0.000 0.497 44 D N -1.451 118.913 120.400 -0.061 0.000 2.363 44 D HA -0.125 4.515 4.640 -0.001 0.000 0.220 44 D C 1.018 177.236 176.300 -0.137 0.000 0.994 44 D CA 0.715 54.635 54.000 -0.134 0.000 0.890 44 D CB -0.370 40.421 40.800 -0.015 0.000 0.906 44 D HN 0.370 nan 8.370 nan 0.000 0.530 45 D N 0.204 120.535 120.400 -0.114 0.000 2.735 45 D HA -0.024 4.616 4.640 -0.001 0.000 0.267 45 D C -0.032 176.202 176.300 -0.111 0.000 1.081 45 D CA 0.505 54.451 54.000 -0.090 0.000 0.980 45 D CB 0.505 41.273 40.800 -0.054 0.000 1.129 45 D HN 0.039 nan 8.370 nan 0.000 0.459 46 D N -0.059 120.278 120.400 -0.106 0.000 2.358 46 D HA 0.381 5.020 4.640 -0.001 0.000 0.253 46 D C 0.602 176.844 176.300 -0.097 0.000 1.288 46 D CA -0.332 53.611 54.000 -0.094 0.000 0.950 46 D CB 1.436 42.211 40.800 -0.042 0.000 1.197 46 D HN -0.034 nan 8.370 nan 0.000 0.550 47 A N 2.835 125.521 122.820 -0.223 0.000 1.859 47 A HA -0.194 4.126 4.320 -0.001 0.000 0.218 47 A C 2.172 179.809 177.584 0.089 0.000 1.209 47 A CA 2.038 53.948 52.037 -0.211 0.000 0.639 47 A CB -0.774 18.008 19.000 -0.363 0.000 0.835 47 A HN 0.448 nan 8.150 nan 0.000 0.450 48 V N -0.077 119.866 119.914 0.048 0.000 2.231 48 V HA -0.344 3.775 4.120 -0.001 0.000 0.250 48 V C 3.084 179.242 176.094 0.107 0.000 1.058 48 V CA 2.558 64.910 62.300 0.086 0.000 1.022 48 V CB -1.599 30.253 31.823 0.048 0.000 0.640 48 V HN 0.717 nan 8.190 nan 0.000 0.445 49 A N -0.016 122.850 122.820 0.077 0.000 1.884 49 A HA -0.266 4.053 4.320 -0.001 0.000 0.219 49 A C 2.460 180.132 177.584 0.145 0.000 1.197 49 A CA 2.991 55.084 52.037 0.093 0.000 0.637 49 A CB -1.132 17.897 19.000 0.049 0.000 0.827 49 A HN 0.707 nan 8.150 nan 0.000 0.450 50 A N -0.687 122.219 122.820 0.144 0.000 1.873 50 A HA -0.109 4.211 4.320 -0.001 0.000 0.218 50 A C 2.282 180.015 177.584 0.248 0.000 1.193 50 A CA 2.349 54.504 52.037 0.197 0.000 0.629 50 A CB -1.249 17.902 19.000 0.251 0.000 0.826 50 A HN 0.565 nan 8.150 nan 0.000 0.447 51 V N -0.140 119.915 119.914 0.235 0.000 2.255 51 V HA -0.272 3.847 4.120 -0.001 0.000 0.247 51 V C 3.077 179.272 176.094 0.168 0.000 1.051 51 V CA 2.151 64.567 62.300 0.193 0.000 1.018 51 V CB -1.553 30.382 31.823 0.187 0.000 0.641 51 V HN 0.664 nan 8.190 nan 0.000 0.445 52 A N -0.758 122.158 122.820 0.161 0.000 1.892 52 A HA -0.333 3.986 4.320 -0.001 0.000 0.218 52 A C 2.185 179.860 177.584 0.152 0.000 1.188 52 A CA 2.502 54.619 52.037 0.135 0.000 0.631 52 A CB -0.944 18.131 19.000 0.125 0.000 0.822 52 A HN 0.665 nan 8.150 nan 0.000 0.447 53 Y N 0.296 120.641 120.300 0.075 0.000 2.128 53 Y HA -0.298 4.252 4.550 -0.001 0.000 0.284 53 Y C 2.637 178.586 175.900 0.080 0.000 1.154 53 Y CA 2.588 60.731 58.100 0.072 0.000 1.149 53 Y CB -0.590 37.911 38.460 0.069 0.000 0.976 53 Y HN 0.480 nan 8.280 nan 0.000 0.505 54 Q N -0.111 119.777 119.800 0.146 0.000 2.030 54 Q HA -0.180 4.159 4.340 -0.001 0.000 0.204 54 Q C 2.146 178.166 176.000 0.034 0.000 0.986 54 Q CA 2.880 58.727 55.803 0.074 0.000 0.843 54 Q CB -0.657 28.160 28.738 0.132 0.000 0.904 54 Q HN 0.385 nan 8.270 nan 0.000 0.420 55 V N 0.354 120.306 119.914 0.063 0.000 2.332 55 V HA -0.315 3.805 4.120 -0.001 0.000 0.248 55 V C 2.234 178.403 176.094 0.125 0.000 1.055 55 V CA 2.232 64.581 62.300 0.081 0.000 1.038 55 V CB -1.140 30.688 31.823 0.007 0.000 0.651 55 V HN 0.536 nan 8.190 nan 0.000 0.450 56 T N 0.361 114.931 114.554 0.027 0.000 2.737 56 T HA -0.116 4.233 4.350 -0.001 0.000 0.265 56 T C 1.589 176.258 174.700 -0.052 0.000 1.038 56 T CA 1.616 63.716 62.100 -0.000 0.000 1.144 56 T CB -0.277 68.559 68.868 -0.053 0.000 0.866 56 T HN 0.527 nan 8.240 nan 0.000 0.434 57 N N 0.603 119.200 118.700 -0.171 0.000 2.325 57 N HA 0.250 4.989 4.740 -0.001 0.000 0.182 57 N C 1.198 176.659 175.510 -0.081 0.000 1.088 57 N CA 0.634 53.579 53.050 -0.174 0.000 0.879 57 N CB 0.581 38.858 38.487 -0.351 0.000 0.983 57 N HN 0.522 nan 8.380 nan 0.000 0.471 58 G N 1.620 110.408 108.800 -0.019 0.000 2.796 58 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.226 58 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.226 58 G C -0.590 174.318 174.900 0.013 0.000 1.381 58 G CA -0.189 44.927 45.100 0.027 0.000 0.867 58 G HN 0.390 nan 8.290 nan 0.000 0.552 59 K N 0.257 120.673 120.400 0.026 0.000 2.575 59 K HA 0.331 4.650 4.320 -0.001 0.000 0.271 59 K C 0.773 177.384 176.600 0.019 0.000 1.013 59 K CA 0.014 56.318 56.287 0.028 0.000 0.939 59 K CB 0.168 32.699 32.500 0.051 0.000 1.328 59 K HN 1.048 nan 8.250 nan 0.000 0.450 60 N N 1.236 119.942 118.700 0.009 0.000 1.188 60 N HA -0.363 4.376 4.740 -0.001 0.000 0.128 60 N C 1.022 176.526 175.510 -0.010 0.000 0.759 60 N CA 2.114 55.163 53.050 -0.001 0.000 0.905 60 N CB -1.441 37.044 38.487 -0.003 0.000 1.156 60 N HN 0.678 nan 8.380 nan 0.000 0.553 61 A N 0.854 123.665 122.820 -0.015 0.000 2.024 61 A HA -0.039 4.281 4.320 -0.001 0.000 0.220 61 A C 1.382 178.954 177.584 -0.020 0.000 1.164 61 A CA 1.508 53.531 52.037 -0.024 0.000 0.643 61 A CB -0.269 18.711 19.000 -0.033 0.000 0.806 61 A HN 0.518 nan 8.150 nan 0.000 0.451 62 M N 2.004 121.607 119.600 0.005 0.000 2.146 62 M HA 0.249 4.728 4.480 -0.001 0.000 0.352 62 M C -2.380 173.931 176.300 0.018 0.000 1.343 62 M CA -2.347 52.975 55.300 0.037 0.000 1.115 62 M CB 1.203 33.862 32.600 0.099 0.000 1.657 62 M HN 0.025 nan 8.290 nan 0.000 0.471 63 P HA 0.258 nan 4.420 nan 0.000 0.274 63 P C -0.432 176.807 177.300 -0.102 0.000 1.246 63 P CA -0.242 62.784 63.100 -0.124 0.000 0.795 63 P CB 0.692 32.242 31.700 -0.252 0.000 1.006 64 G N -0.250 108.469 108.800 -0.134 0.000 2.462 64 G HA2 0.461 4.420 3.960 -0.001 0.000 0.319 64 G HA3 0.461 4.420 3.960 -0.001 0.000 0.319 64 G C -0.749 174.058 174.900 -0.154 0.000 1.171 64 G CA -0.544 44.549 45.100 -0.011 0.000 0.920 64 G HN 0.332 nan 8.290 nan 0.000 0.499 65 F N 0.012 119.943 119.950 -0.032 0.000 2.735 65 F HA 0.220 4.746 4.527 -0.002 0.000 0.304 65 F C 1.789 177.576 175.800 -0.022 0.000 1.119 65 F CA -0.923 57.062 58.000 -0.024 0.000 1.280 65 F CB 0.115 39.105 39.000 -0.016 0.000 0.994 65 F HN 0.487 nan 8.300 nan 0.000 0.520 66 N N 1.279 120.030 118.700 0.085 0.000 2.021 66 N HA -0.202 4.538 4.740 -0.001 0.000 0.198 66 N C 2.293 177.826 175.510 0.038 0.000 1.041 66 N CA 2.305 55.383 53.050 0.046 0.000 0.862 66 N CB -0.378 38.112 38.487 0.005 0.000 1.048 66 N HN 0.329 nan 8.380 nan 0.000 0.427 67 G N -0.636 108.171 108.800 0.013 0.000 2.408 67 G HA2 -0.114 3.845 3.960 -0.001 0.000 0.215 67 G HA3 -0.114 3.845 3.960 -0.001 0.000 0.215 67 G C 1.617 176.532 174.900 0.026 0.000 1.156 67 G CA 0.207 45.313 45.100 0.010 0.000 0.793 67 G HN 0.265 nan 8.290 nan 0.000 0.535 68 R N -1.088 119.434 120.500 0.037 0.000 2.073 68 R HA 0.067 4.407 4.340 -0.001 0.000 0.234 68 R C 0.077 176.437 176.300 0.100 0.000 1.134 68 R CA 0.381 56.521 56.100 0.067 0.000 0.952 68 R CB -0.289 30.060 30.300 0.081 0.000 0.850 68 R HN 0.205 nan 8.270 nan 0.000 0.433 69 L N 0.586 121.890 121.223 0.135 0.000 2.334 69 L HA 0.189 4.528 4.340 -0.001 0.000 0.275 69 L C 0.225 177.133 176.870 0.064 0.000 1.036 69 L CA -0.297 54.602 54.840 0.098 0.000 0.807 69 L CB 1.674 43.794 42.059 0.101 0.000 1.231 69 L HN 0.074 nan 8.230 nan 0.000 0.438 70 S N 2.127 117.853 115.700 0.044 0.000 2.592 70 S HA 0.367 4.837 4.470 -0.001 0.000 0.271 70 S C -1.956 172.666 174.600 0.036 0.000 1.326 70 S CA -0.947 57.275 58.200 0.036 0.000 1.024 70 S CB 0.690 63.906 63.200 0.027 0.000 0.921 70 S HN 0.512 nan 8.310 nan 0.000 0.527 71 P HA -0.119 nan 4.420 nan 0.000 0.217 71 P C 1.809 179.130 177.300 0.035 0.000 1.151 71 P CA 2.513 65.635 63.100 0.038 0.000 0.849 71 P CB -0.276 31.445 31.700 0.035 0.000 0.787 72 K N 0.095 120.512 120.400 0.029 0.000 2.057 72 K HA -0.200 4.120 4.320 -0.001 0.000 0.206 72 K C 2.136 178.751 176.600 0.025 0.000 1.050 72 K CA 1.789 58.092 56.287 0.026 0.000 0.935 72 K CB -1.765 30.748 32.500 0.021 0.000 0.715 72 K HN 0.272 nan 8.250 nan 0.000 0.439 73 Q N -0.417 119.396 119.800 0.022 0.000 2.124 73 Q HA -0.016 4.323 4.340 -0.001 0.000 0.202 73 Q C 2.247 178.255 176.000 0.012 0.000 0.977 73 Q CA 1.604 57.416 55.803 0.014 0.000 0.850 73 Q CB -0.339 28.406 28.738 0.013 0.000 0.901 73 Q HN 0.674 nan 8.270 nan 0.000 0.429 74 I N 0.335 120.918 120.570 0.021 0.000 2.252 74 I HA -0.226 3.943 4.170 -0.001 0.000 0.245 74 I C 2.211 178.354 176.117 0.042 0.000 1.102 74 I CA 0.973 62.286 61.300 0.022 0.000 1.385 74 I CB -0.375 37.647 38.000 0.037 0.000 1.064 74 I HN 0.231 nan 8.210 nan 0.000 0.414 75 E N 1.138 121.365 120.200 0.046 0.000 2.023 75 E HA -0.245 4.104 4.350 -0.001 0.000 0.196 75 E C 1.792 178.428 176.600 0.059 0.000 1.003 75 E CA 1.709 58.141 56.400 0.053 0.000 0.809 75 E CB -0.153 29.573 29.700 0.044 0.000 0.755 75 E HN 0.431 nan 8.360 nan 0.000 0.449 76 D N 0.401 120.831 120.400 0.049 0.000 2.126 76 D HA -0.168 4.472 4.640 -0.001 0.000 0.190 76 D C 1.968 178.321 176.300 0.090 0.000 1.001 76 D CA 0.898 54.931 54.000 0.056 0.000 0.841 76 D CB -0.579 40.241 40.800 0.033 0.000 0.949 76 D HN 0.032 nan 8.370 nan 0.000 0.446 77 V N 0.539 120.502 119.914 0.081 0.000 2.427 77 V HA -0.186 3.933 4.120 -0.001 0.000 0.248 77 V C 2.152 178.377 176.094 0.218 0.000 1.051 77 V CA 2.107 64.492 62.300 0.142 0.000 1.048 77 V CB -0.474 31.393 31.823 0.073 0.000 0.666 77 V HN 0.215 nan 8.190 nan 0.000 0.456 78 A N -0.058 122.849 122.820 0.144 0.000 1.902 78 A HA -0.071 4.248 4.320 -0.001 0.000 0.217 78 A C 2.453 180.121 177.584 0.140 0.000 1.181 78 A CA 2.124 54.249 52.037 0.146 0.000 0.623 78 A CB -1.067 18.002 19.000 0.115 0.000 0.818 78 A HN 0.811 nan 8.150 nan 0.000 0.443 79 A N -1.368 121.521 122.820 0.116 0.000 1.908 79 A HA -0.156 4.163 4.320 -0.001 0.000 0.218 79 A C 2.144 179.772 177.584 0.074 0.000 1.181 79 A CA 1.811 53.896 52.037 0.080 0.000 0.627 79 A CB -0.849 18.192 19.000 0.068 0.000 0.818 79 A HN 0.795 nan 8.150 nan 0.000 0.445 80 Y N 0.685 120.975 120.300 -0.015 0.000 2.114 80 Y HA -0.191 4.359 4.550 -0.001 0.000 0.284 80 Y C 2.342 178.158 175.900 -0.141 0.000 1.143 80 Y CA 2.050 60.104 58.100 -0.076 0.000 1.135 80 Y CB -0.545 37.893 38.460 -0.036 0.000 0.980 80 Y HN 0.055 nan 8.280 nan 0.000 0.499 81 V N -0.373 119.570 119.914 0.048 0.000 2.282 81 V HA -0.382 3.738 4.120 -0.001 0.000 0.249 81 V C 2.390 178.400 176.094 -0.139 0.000 1.057 81 V CA 2.008 64.303 62.300 -0.008 0.000 1.032 81 V CB -1.144 30.834 31.823 0.257 0.000 0.645 81 V HN 0.412 nan 8.190 nan 0.000 0.447 82 V N 0.415 120.314 119.914 -0.025 0.000 2.255 82 V HA -0.329 3.790 4.120 -0.001 0.000 0.247 82 V C 2.315 178.321 176.094 -0.146 0.000 1.051 82 V CA 2.528 64.833 62.300 0.008 0.000 1.018 82 V CB -0.822 31.040 31.823 0.064 0.000 0.641 82 V HN 0.666 nan 8.190 nan 0.000 0.445 83 D N -0.743 119.524 120.400 -0.221 0.000 2.104 83 D HA -0.212 4.427 4.640 -0.001 0.000 0.194 83 D C 2.267 178.284 176.300 -0.472 0.000 0.994 83 D CA 1.324 55.154 54.000 -0.283 0.000 0.830 83 D CB -0.064 40.586 40.800 -0.250 0.000 0.959 83 D HN 0.317 nan 8.370 nan 0.000 0.452 84 Q N -0.351 118.965 119.800 -0.808 0.000 2.119 84 Q HA -0.035 4.304 4.340 -0.001 0.000 0.201 84 Q C 2.194 177.481 176.000 -1.189 0.000 0.972 84 Q CA 1.242 56.306 55.803 -1.232 0.000 0.847 84 Q CB -0.351 27.090 28.738 -2.162 0.000 0.903 84 Q HN 0.424 nan 8.270 nan 0.000 0.433 85 A N 0.963 123.316 122.820 -0.779 0.000 1.969 85 A HA -0.143 4.176 4.320 -0.001 0.000 0.218 85 A C 1.947 179.436 177.584 -0.159 0.000 1.169 85 A CA 0.996 52.850 52.037 -0.305 0.000 0.635 85 A CB -0.142 18.887 19.000 0.048 0.000 0.810 85 A HN 0.167 nan 8.150 nan 0.000 0.445 86 E N 0.409 120.506 120.200 -0.172 0.000 2.106 86 E HA -0.130 4.220 4.350 -0.001 0.000 0.192 86 E C 1.648 178.175 176.600 -0.121 0.000 0.984 86 E CA 1.145 57.487 56.400 -0.097 0.000 0.806 86 E CB -0.199 29.442 29.700 -0.099 0.000 0.750 86 E HN 0.662 nan 8.360 nan 0.000 0.458 87 K N -0.741 119.533 120.400 -0.210 0.000 2.418 87 K HA 0.086 4.405 4.320 -0.001 0.000 0.195 87 K C 0.966 177.473 176.600 -0.155 0.000 1.035 87 K CA 0.571 56.746 56.287 -0.186 0.000 1.003 87 K CB 0.493 32.850 32.500 -0.237 0.000 0.793 87 K HN 0.183 nan 8.250 nan 0.000 0.494 88 G N 1.286 109.985 108.800 -0.168 0.000 2.149 88 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.235 88 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.235 88 G C -0.428 174.527 174.900 0.092 0.000 1.018 88 G CA -0.181 44.912 45.100 -0.013 0.000 0.728 88 G HN 0.290 nan 8.290 nan 0.000 0.508 89 W N 0.000 121.247 121.300 -0.088 0.000 2.388 89 W HA 0.000 4.659 4.660 -0.001 0.000 0.303 89 W CA 0.000 57.292 57.345 -0.088 0.000 1.226 89 W CB 0.000 29.419 29.460 -0.069 0.000 1.126 89 W HN 0.000 nan 8.180 nan 0.000 0.535