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 1yce_1_u DATA FIRST_RESID 1 DATA SEQUENCE MDMLFAKTVV LAASAVGAGT AMIAGIGPGV GQGYAAGKAV ESVARQPEAK DATA SEQUENCE GDIISTMVLG QAVAESTGIY SLVIALILLY ANPFVGLLG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.282 176.300 -0.031 0.000 1.140 1 M CA 0.000 55.230 55.300 -0.116 0.000 0.988 1 M CB 0.000 32.493 32.600 -0.178 0.000 1.302 2 D N 2.523 122.936 120.400 0.020 0.000 2.423 2 D HA 0.234 4.874 4.640 0.000 0.000 0.255 2 D C 0.530 176.881 176.300 0.084 0.000 1.174 2 D CA -0.469 53.564 54.000 0.056 0.000 1.008 2 D CB 0.753 41.595 40.800 0.070 0.000 1.101 2 D HN 0.684 nan 8.370 nan 0.000 0.516 3 M N 0.274 119.914 119.600 0.067 0.000 2.175 3 M HA 0.014 4.494 4.480 0.000 0.000 0.264 3 M C 1.575 177.924 176.300 0.081 0.000 1.063 3 M CA 0.988 56.327 55.300 0.063 0.000 1.119 3 M CB -1.002 31.624 32.600 0.043 0.000 1.377 3 M HN 0.531 nan 8.290 nan 0.000 0.415 4 L N -0.762 120.510 121.223 0.083 0.000 2.072 4 L HA -0.068 4.272 4.340 0.000 0.000 0.205 4 L C 2.152 179.075 176.870 0.088 0.000 1.079 4 L CA 1.741 56.619 54.840 0.063 0.000 0.752 4 L CB -1.175 40.905 42.059 0.035 0.000 0.906 4 L HN 0.376 nan 8.230 nan 0.000 0.436 5 F N -0.057 119.891 119.950 -0.002 0.000 2.126 5 F HA -0.286 4.241 4.527 0.000 0.000 0.299 5 F C 2.366 178.161 175.800 -0.008 0.000 1.096 5 F CA 1.439 59.436 58.000 -0.006 0.000 1.255 5 F CB -0.120 38.876 39.000 -0.007 0.000 0.997 5 F HN 0.210 nan 8.300 nan 0.000 0.479 6 A N 0.139 123.128 122.820 0.282 0.000 1.883 6 A HA -0.267 4.053 4.320 0.000 0.000 0.217 6 A C 2.069 179.725 177.584 0.120 0.000 1.186 6 A CA 2.206 54.339 52.037 0.160 0.000 0.624 6 A CB -0.623 18.427 19.000 0.085 0.000 0.822 6 A HN 0.441 nan 8.150 nan 0.000 0.444 7 K N -1.114 119.342 120.400 0.093 0.000 2.116 7 K HA -0.015 4.305 4.320 0.000 0.000 0.203 7 K C 2.082 178.705 176.600 0.038 0.000 1.052 7 K CA 1.387 57.710 56.287 0.061 0.000 0.952 7 K CB -0.385 32.143 32.500 0.047 0.000 0.729 7 K HN 0.420 nan 8.250 nan 0.000 0.446 8 T N 1.041 115.604 114.554 0.015 0.000 2.624 8 T HA -0.186 4.164 4.350 0.000 0.000 0.268 8 T C 1.938 176.628 174.700 -0.018 0.000 1.041 8 T CA 1.825 63.899 62.100 -0.044 0.000 1.159 8 T CB -0.358 68.413 68.868 -0.162 0.000 0.863 8 T HN 0.200 nan 8.240 nan 0.000 0.434 9 V N 0.602 120.539 119.914 0.038 0.000 2.548 9 V HA -0.046 4.074 4.120 0.000 0.000 0.249 9 V C 2.294 178.396 176.094 0.013 0.000 1.055 9 V CA 1.350 63.680 62.300 0.050 0.000 1.065 9 V CB -0.562 31.348 31.823 0.146 0.000 0.681 9 V HN 0.350 nan 8.190 nan 0.000 0.462 10 V N 0.263 120.184 119.914 0.012 0.000 2.379 10 V HA -0.149 3.971 4.120 0.000 0.000 0.245 10 V C 2.539 178.649 176.094 0.027 0.000 1.044 10 V CA 2.368 64.654 62.300 -0.023 0.000 1.036 10 V CB -0.367 31.455 31.823 -0.002 0.000 0.664 10 V HN 0.551 nan 8.190 nan 0.000 0.453 11 L N -0.024 121.224 121.223 0.041 0.000 2.083 11 L HA -0.148 4.192 4.340 0.000 0.000 0.209 11 L C 2.708 179.586 176.870 0.013 0.000 1.083 11 L CA 1.559 56.421 54.840 0.036 0.000 0.752 11 L CB -0.854 41.215 42.059 0.017 0.000 0.899 11 L HN 0.361 nan 8.230 nan 0.000 0.433 12 A N 0.202 123.021 122.820 -0.002 0.000 1.902 12 A HA -0.153 4.167 4.320 0.000 0.000 0.217 12 A C 2.545 180.127 177.584 -0.003 0.000 1.181 12 A CA 1.713 53.744 52.037 -0.010 0.000 0.623 12 A CB -0.710 18.279 19.000 -0.019 0.000 0.818 12 A HN 0.388 nan 8.150 nan 0.000 0.443 13 A N -0.558 122.258 122.820 -0.007 0.000 1.972 13 A HA -0.035 4.285 4.320 0.000 0.000 0.219 13 A C 2.413 180.010 177.584 0.021 0.000 1.169 13 A CA 1.992 54.023 52.037 -0.011 0.000 0.635 13 A CB -0.723 18.248 19.000 -0.049 0.000 0.810 13 A HN 0.458 nan 8.150 nan 0.000 0.446 14 S N 0.075 115.808 115.700 0.056 0.000 2.343 14 S HA -0.039 4.431 4.470 0.000 0.000 0.219 14 S C 2.411 177.040 174.600 0.048 0.000 1.033 14 S CA 1.221 59.484 58.200 0.104 0.000 1.014 14 S CB -0.726 62.558 63.200 0.139 0.000 0.915 14 S HN 0.857 nan 8.310 nan 0.000 0.435 15 A N 1.367 124.198 122.820 0.018 0.000 1.909 15 A HA -0.187 4.133 4.320 0.000 0.000 0.221 15 A C 2.362 179.950 177.584 0.007 0.000 1.223 15 A CA 2.272 54.309 52.037 -0.001 0.000 0.658 15 A CB -1.278 17.715 19.000 -0.012 0.000 0.831 15 A HN 0.361 nan 8.150 nan 0.000 0.462 16 V N -0.359 119.561 119.914 0.010 0.000 2.427 16 V HA -0.136 3.984 4.120 0.000 0.000 0.248 16 V C 2.791 178.897 176.094 0.020 0.000 1.051 16 V CA 1.830 64.136 62.300 0.010 0.000 1.048 16 V CB -1.462 30.364 31.823 0.006 0.000 0.666 16 V HN 0.671 nan 8.190 nan 0.000 0.456 17 G N -0.144 108.676 108.800 0.033 0.000 2.446 17 G HA2 -0.243 3.717 3.960 0.000 0.000 0.217 17 G HA3 -0.243 3.717 3.960 0.000 0.000 0.217 17 G C 1.785 176.710 174.900 0.041 0.000 1.168 17 G CA 1.163 46.291 45.100 0.046 0.000 0.771 17 G HN 0.595 nan 8.290 nan 0.000 0.551 18 A N 0.961 123.802 122.820 0.036 0.000 1.865 18 A HA 0.125 4.445 4.320 0.000 0.000 0.217 18 A C 2.776 180.375 177.584 0.024 0.000 1.191 18 A CA 2.287 54.341 52.037 0.028 0.000 0.623 18 A CB -1.308 17.700 19.000 0.012 0.000 0.826 18 A HN 0.612 nan 8.150 nan 0.000 0.444 19 G N -1.087 107.724 108.800 0.018 0.000 2.440 19 G HA2 -0.200 3.760 3.960 0.000 0.000 0.218 19 G HA3 -0.200 3.760 3.960 0.000 0.000 0.218 19 G C 1.585 176.497 174.900 0.019 0.000 1.154 19 G CA 1.834 46.943 45.100 0.016 0.000 0.767 19 G HN 0.467 nan 8.290 nan 0.000 0.552 20 T N 1.924 116.491 114.554 0.021 0.000 2.643 20 T HA 0.003 4.353 4.350 0.000 0.000 0.264 20 T C 2.827 177.544 174.700 0.028 0.000 1.045 20 T CA 1.829 63.942 62.100 0.023 0.000 1.155 20 T CB -0.739 68.142 68.868 0.022 0.000 0.863 20 T HN 0.430 nan 8.240 nan 0.000 0.420 21 A N 2.539 125.380 122.820 0.034 0.000 1.944 21 A HA -0.244 4.076 4.320 0.000 0.000 0.222 21 A C 2.164 179.771 177.584 0.039 0.000 1.237 21 A CA 2.228 54.290 52.037 0.041 0.000 0.668 21 A CB -0.866 18.162 19.000 0.047 0.000 0.830 21 A HN 0.480 nan 8.150 nan 0.000 0.471 22 M N -0.796 118.823 119.600 0.032 0.000 2.686 22 M HA 0.134 4.614 4.480 0.000 0.000 0.246 22 M C 1.519 177.832 176.300 0.022 0.000 1.096 22 M CA 0.642 55.959 55.300 0.028 0.000 1.076 22 M CB -0.881 31.734 32.600 0.025 0.000 1.504 22 M HN 0.449 nan 8.290 nan 0.000 0.524 23 I N 0.432 121.015 120.570 0.022 0.000 2.676 23 I HA -0.141 4.029 4.170 0.000 0.000 0.259 23 I C 2.450 178.577 176.117 0.017 0.000 1.194 23 I CA 0.412 61.723 61.300 0.017 0.000 1.473 23 I CB -0.347 37.663 38.000 0.017 0.000 1.096 23 I HN 0.236 nan 8.210 nan 0.000 0.443 24 A N 1.042 123.874 122.820 0.022 0.000 2.125 24 A HA -0.112 4.208 4.320 0.000 0.000 0.219 24 A C 2.385 179.975 177.584 0.009 0.000 1.156 24 A CA 1.504 53.552 52.037 0.019 0.000 0.671 24 A CB -1.165 17.854 19.000 0.032 0.000 0.794 24 A HN 0.465 nan 8.150 nan 0.000 0.459 25 G N 0.242 109.048 108.800 0.009 0.000 2.479 25 G HA2 -0.211 3.749 3.960 0.000 0.000 0.220 25 G HA3 -0.211 3.749 3.960 0.000 0.000 0.220 25 G C 1.383 176.284 174.900 0.002 0.000 1.115 25 G CA 1.056 46.157 45.100 0.003 0.000 0.757 25 G HN 0.550 nan 8.290 nan 0.000 0.560 26 I N 1.133 121.706 120.570 0.005 0.000 2.286 26 I HA -0.107 4.063 4.170 0.000 0.000 0.248 26 I C 2.995 179.113 176.117 0.003 0.000 1.115 26 I CA 0.861 62.164 61.300 0.005 0.000 1.392 26 I CB -0.425 37.579 38.000 0.006 0.000 1.065 26 I HN 0.244 nan 8.210 nan 0.000 0.418 27 G N 1.788 110.588 108.800 -0.001 0.000 2.524 27 G HA2 -0.167 3.794 3.960 0.000 0.000 0.215 27 G HA3 -0.167 3.794 3.960 0.000 0.000 0.215 27 G C -0.552 174.344 174.900 -0.005 0.000 1.239 27 G CA 0.711 45.808 45.100 -0.004 0.000 0.798 27 G HN 0.254 nan 8.290 nan 0.000 0.557 28 P HA -0.113 nan 4.420 nan 0.000 0.217 28 P C 2.090 179.391 177.300 0.001 0.000 1.151 28 P CA 1.820 64.913 63.100 -0.012 0.000 0.849 28 P CB -0.479 31.206 31.700 -0.025 0.000 0.787 29 G N -0.634 108.168 108.800 0.003 0.000 2.469 29 G HA2 -0.258 3.702 3.960 0.000 0.000 0.219 29 G HA3 -0.258 3.702 3.960 0.000 0.000 0.219 29 G C 1.594 176.506 174.900 0.021 0.000 1.150 29 G CA 0.948 46.054 45.100 0.010 0.000 0.763 29 G HN 0.194 nan 8.290 nan 0.000 0.561 30 V N 1.060 120.987 119.914 0.022 0.000 2.273 30 V HA 0.060 4.180 4.120 0.000 0.000 0.242 30 V C 3.120 179.249 176.094 0.059 0.000 1.035 30 V CA 1.968 64.289 62.300 0.035 0.000 1.013 30 V CB -0.999 30.836 31.823 0.020 0.000 0.652 30 V HN 0.421 nan 8.190 nan 0.000 0.452 31 G N -0.926 107.900 108.800 0.043 0.000 2.421 31 G HA2 -0.255 3.705 3.960 0.000 0.000 0.216 31 G HA3 -0.255 3.705 3.960 0.000 0.000 0.216 31 G C 1.475 176.433 174.900 0.098 0.000 1.171 31 G CA 0.779 45.916 45.100 0.061 0.000 0.775 31 G HN 0.548 nan 8.290 nan 0.000 0.543 32 Q N 0.038 119.871 119.800 0.055 0.000 2.181 32 Q HA -0.040 4.300 4.340 0.000 0.000 0.205 32 Q C 2.771 178.801 176.000 0.050 0.000 0.980 32 Q CA 1.088 56.918 55.803 0.045 0.000 0.862 32 Q CB -0.315 28.434 28.738 0.018 0.000 0.905 32 Q HN 0.468 nan 8.270 nan 0.000 0.429 33 G N -0.120 108.712 108.800 0.054 0.000 2.421 33 G HA2 -0.272 3.688 3.960 0.000 0.000 0.217 33 G HA3 -0.272 3.688 3.960 0.000 0.000 0.217 33 G C 1.125 176.055 174.900 0.050 0.000 1.143 33 G CA 0.452 45.575 45.100 0.039 0.000 0.784 33 G HN 0.362 nan 8.290 nan 0.000 0.541 34 Y N 2.089 122.386 120.300 -0.006 0.000 2.053 34 Y HA -0.152 4.398 4.550 0.000 0.000 0.277 34 Y C 2.957 178.854 175.900 -0.005 0.000 1.159 34 Y CA 2.064 60.162 58.100 -0.005 0.000 1.125 34 Y CB -0.507 37.950 38.460 -0.004 0.000 0.969 34 Y HN 0.243 nan 8.280 nan 0.000 0.492 35 A N 0.757 123.629 122.820 0.088 0.000 1.927 35 A HA -0.264 4.056 4.320 0.000 0.000 0.220 35 A C 2.430 179.967 177.584 -0.078 0.000 1.185 35 A CA 2.462 54.500 52.037 0.003 0.000 0.639 35 A CB -1.703 17.338 19.000 0.069 0.000 0.820 35 A HN 0.731 nan 8.150 nan 0.000 0.451 36 A N -0.722 122.065 122.820 -0.055 0.000 1.940 36 A HA 0.087 4.407 4.320 0.000 0.000 0.219 36 A C 2.412 179.935 177.584 -0.102 0.000 1.176 36 A CA 2.042 54.043 52.037 -0.060 0.000 0.631 36 A CB -1.350 17.628 19.000 -0.035 0.000 0.814 36 A HN 0.787 nan 8.150 nan 0.000 0.446 37 G N -0.411 108.292 108.800 -0.162 0.000 2.402 37 G HA2 -0.166 3.795 3.960 0.000 0.000 0.216 37 G HA3 -0.166 3.795 3.960 0.000 0.000 0.216 37 G C 1.568 176.338 174.900 -0.216 0.000 1.162 37 G CA 0.959 45.947 45.100 -0.186 0.000 0.777 37 G HN 0.400 nan 8.290 nan 0.000 0.539 38 K N 1.076 121.291 120.400 -0.308 0.000 2.148 38 K HA 0.129 4.449 4.320 0.000 0.000 0.204 38 K C 2.774 179.298 176.600 -0.126 0.000 1.050 38 K CA 1.063 57.206 56.287 -0.241 0.000 0.942 38 K CB -0.733 31.606 32.500 -0.269 0.000 0.724 38 K HN 0.272 nan 8.250 nan 0.000 0.446 39 A N 1.190 123.950 122.820 -0.101 0.000 1.855 39 A HA -0.115 4.205 4.320 0.000 0.000 0.215 39 A C 2.493 180.044 177.584 -0.055 0.000 1.191 39 A CA 1.641 53.642 52.037 -0.060 0.000 0.613 39 A CB -0.852 18.121 19.000 -0.045 0.000 0.829 39 A HN 0.022 nan 8.150 nan 0.000 0.442 40 V N 0.449 120.328 119.914 -0.060 0.000 2.317 40 V HA -0.356 3.764 4.120 0.000 0.000 0.251 40 V C 2.564 178.629 176.094 -0.047 0.000 1.065 40 V CA 2.563 64.834 62.300 -0.049 0.000 1.049 40 V CB -0.830 30.962 31.823 -0.052 0.000 0.651 40 V HN 0.778 nan 8.190 nan 0.000 0.450 41 E N -0.256 119.908 120.200 -0.061 0.000 2.110 41 E HA -0.202 4.148 4.350 0.000 0.000 0.193 41 E C 2.209 178.786 176.600 -0.038 0.000 0.988 41 E CA 1.667 58.036 56.400 -0.052 0.000 0.804 41 E CB -0.027 29.631 29.700 -0.069 0.000 0.745 41 E HN 0.631 nan 8.360 nan 0.000 0.458 42 S N -0.240 115.436 115.700 -0.039 0.000 2.470 42 S HA -0.050 4.420 4.470 0.000 0.000 0.222 42 S C 1.950 176.537 174.600 -0.022 0.000 1.024 42 S CA 0.667 58.850 58.200 -0.028 0.000 0.931 42 S CB 0.562 63.745 63.200 -0.028 0.000 0.791 42 S HN 0.374 nan 8.310 nan 0.000 0.513 43 V N 0.243 120.143 119.914 -0.023 0.000 2.809 43 V HA 0.117 4.237 4.120 0.000 0.000 0.256 43 V C 2.149 178.234 176.094 -0.016 0.000 1.080 43 V CA 1.119 63.408 62.300 -0.018 0.000 1.102 43 V CB -1.358 30.454 31.823 -0.018 0.000 0.705 43 V HN 0.372 nan 8.190 nan 0.000 0.475 44 A N 2.692 125.502 122.820 -0.018 0.000 1.840 44 A HA -0.109 4.211 4.320 0.000 0.000 0.214 44 A C 2.430 180.007 177.584 -0.013 0.000 1.198 44 A CA 1.877 53.905 52.037 -0.015 0.000 0.608 44 A CB -0.473 18.516 19.000 -0.018 0.000 0.839 44 A HN 0.725 nan 8.150 nan 0.000 0.443 45 R N -0.947 119.545 120.500 -0.013 0.000 2.317 45 R HA 0.199 4.539 4.340 0.000 0.000 0.208 45 R C -0.188 176.107 176.300 -0.009 0.000 0.914 45 R CA 0.494 56.588 56.100 -0.010 0.000 1.060 45 R CB 0.005 30.298 30.300 -0.011 0.000 1.015 45 R HN 0.473 nan 8.270 nan 0.000 0.498 46 Q N 0.275 120.069 119.800 -0.010 0.000 3.394 46 Q HA 0.240 4.580 4.340 0.000 0.000 0.285 46 Q C -2.332 173.663 176.000 -0.008 0.000 0.866 46 Q CA -1.754 54.044 55.803 -0.008 0.000 0.844 46 Q CB 2.153 30.886 28.738 -0.008 0.000 1.472 46 Q HN 0.110 nan 8.270 nan 0.000 0.401 47 P HA -0.168 nan 4.420 nan 0.000 0.220 47 P C 0.523 177.819 177.300 -0.006 0.000 1.148 47 P CA 1.088 64.183 63.100 -0.007 0.000 0.803 47 P CB 0.385 32.081 31.700 -0.007 0.000 0.782 48 E N -0.298 119.898 120.200 -0.005 0.000 2.338 48 E HA -0.021 4.329 4.350 0.000 0.000 0.197 48 E C 1.459 178.057 176.600 -0.004 0.000 1.007 48 E CA 0.690 57.087 56.400 -0.004 0.000 0.849 48 E CB -0.298 29.400 29.700 -0.004 0.000 0.774 48 E HN 0.189 nan 8.360 nan 0.000 0.506 49 A N 1.118 123.935 122.820 -0.005 0.000 2.370 49 A HA 0.028 4.348 4.320 0.000 0.000 0.238 49 A C 1.696 179.276 177.584 -0.006 0.000 1.289 49 A CA -0.062 51.972 52.037 -0.005 0.000 0.885 49 A CB -0.122 18.874 19.000 -0.005 0.000 0.961 49 A HN -0.016 nan 8.150 nan 0.000 0.499 50 K N 0.112 120.508 120.400 -0.007 0.000 2.025 50 K HA -0.105 4.215 4.320 0.000 0.000 0.207 50 K C 2.093 178.689 176.600 -0.007 0.000 1.049 50 K CA 1.377 57.659 56.287 -0.008 0.000 0.933 50 K CB -0.396 32.099 32.500 -0.008 0.000 0.714 50 K HN 0.437 nan 8.250 nan 0.000 0.438 51 G N 1.435 110.232 108.800 -0.005 0.000 2.514 51 G HA2 -0.297 3.663 3.960 0.000 0.000 0.217 51 G HA3 -0.297 3.663 3.960 0.000 0.000 0.217 51 G C 1.100 175.998 174.900 -0.004 0.000 1.198 51 G CA 1.356 46.454 45.100 -0.004 0.000 0.780 51 G HN 0.335 nan 8.290 nan 0.000 0.565 52 D N 0.371 120.769 120.400 -0.003 0.000 2.144 52 D HA -0.059 4.581 4.640 0.000 0.000 0.199 52 D C 2.527 178.825 176.300 -0.003 0.000 0.984 52 D CA 0.396 54.394 54.000 -0.002 0.000 0.834 52 D CB -0.187 40.612 40.800 -0.002 0.000 0.955 52 D HN 0.374 nan 8.370 nan 0.000 0.465 53 I N 0.309 120.876 120.570 -0.006 0.000 2.226 53 I HA -0.240 3.930 4.170 0.000 0.000 0.245 53 I C 2.275 178.387 176.117 -0.009 0.000 1.100 53 I CA 0.876 62.171 61.300 -0.009 0.000 1.374 53 I CB -0.005 37.987 38.000 -0.013 0.000 1.057 53 I HN -0.032 nan 8.210 nan 0.000 0.413 54 I N -0.106 120.459 120.570 -0.008 0.000 2.480 54 I HA -0.198 3.972 4.170 0.000 0.000 0.251 54 I C 2.580 178.694 176.117 -0.005 0.000 1.124 54 I CA 1.153 62.448 61.300 -0.008 0.000 1.444 54 I CB -0.100 37.895 38.000 -0.008 0.000 1.098 54 I HN 0.236 nan 8.210 nan 0.000 0.428 55 S N -0.893 114.805 115.700 -0.004 0.000 2.428 55 S HA -0.094 4.376 4.470 0.000 0.000 0.230 55 S C 1.862 176.461 174.600 -0.000 0.000 1.014 55 S CA 1.289 59.488 58.200 -0.002 0.000 0.957 55 S CB -0.569 62.631 63.200 -0.001 0.000 0.784 55 S HN 0.306 nan 8.310 nan 0.000 0.499 56 T N 2.151 116.706 114.554 0.000 0.000 2.894 56 T HA 0.176 4.526 4.350 0.000 0.000 0.258 56 T C 1.685 176.388 174.700 0.005 0.000 1.043 56 T CA 1.035 63.137 62.100 0.004 0.000 1.141 56 T CB -0.339 68.532 68.868 0.004 0.000 0.873 56 T HN 0.373 nan 8.240 nan 0.000 0.449 57 M N 1.045 120.646 119.600 0.001 0.000 2.073 57 M HA -0.147 4.333 4.480 0.000 0.000 0.258 57 M C 2.147 178.448 176.300 0.002 0.000 1.070 57 M CA 1.772 57.073 55.300 0.001 0.000 1.103 57 M CB -0.350 32.245 32.600 -0.007 0.000 1.321 57 M HN 0.085 nan 8.290 nan 0.000 0.405 58 V N 0.633 120.547 119.914 -0.001 0.000 2.358 58 V HA -0.284 3.836 4.120 0.000 0.000 0.246 58 V C 2.387 178.481 176.094 -0.000 0.000 1.047 58 V CA 1.630 63.930 62.300 -0.001 0.000 1.035 58 V CB -0.639 31.183 31.823 -0.003 0.000 0.658 58 V HN 0.568 nan 8.190 nan 0.000 0.452 59 L N 0.240 121.463 121.223 0.001 0.000 2.017 59 L HA -0.117 4.223 4.340 0.000 0.000 0.208 59 L C 2.404 179.276 176.870 0.003 0.000 1.073 59 L CA 2.202 57.044 54.840 0.002 0.000 0.745 59 L CB -0.940 41.121 42.059 0.004 0.000 0.894 59 L HN 0.449 nan 8.230 nan 0.000 0.432 60 G N -1.243 107.561 108.800 0.007 0.000 2.402 60 G HA2 -0.266 3.694 3.960 0.000 0.000 0.216 60 G HA3 -0.266 3.694 3.960 0.000 0.000 0.216 60 G C 1.404 176.309 174.900 0.009 0.000 1.162 60 G CA 0.399 45.507 45.100 0.012 0.000 0.777 60 G HN 0.455 nan 8.290 nan 0.000 0.539 61 Q N 0.088 119.892 119.800 0.007 0.000 2.079 61 Q HA 0.024 4.364 4.340 0.000 0.000 0.200 61 Q C 3.054 179.048 176.000 -0.010 0.000 0.974 61 Q CA 1.074 56.878 55.803 0.002 0.000 0.840 61 Q CB -0.249 28.491 28.738 0.002 0.000 0.898 61 Q HN 0.467 nan 8.270 nan 0.000 0.430 62 A N 0.481 123.294 122.820 -0.011 0.000 1.865 62 A HA -0.189 4.131 4.320 0.000 0.000 0.217 62 A C 2.345 179.911 177.584 -0.030 0.000 1.191 62 A CA 1.642 53.667 52.037 -0.019 0.000 0.623 62 A CB -0.976 18.016 19.000 -0.012 0.000 0.826 62 A HN 0.223 nan 8.150 nan 0.000 0.444 63 V N -0.098 119.804 119.914 -0.021 0.000 2.252 63 V HA -0.327 3.793 4.120 0.000 0.000 0.249 63 V C 3.033 179.100 176.094 -0.046 0.000 1.056 63 V CA 2.222 64.506 62.300 -0.026 0.000 1.022 63 V CB -1.283 30.534 31.823 -0.010 0.000 0.641 63 V HN 0.648 nan 8.190 nan 0.000 0.445 64 A N -0.556 122.243 122.820 -0.035 0.000 2.070 64 A HA -0.243 4.077 4.320 0.000 0.000 0.220 64 A C 2.116 179.660 177.584 -0.067 0.000 1.159 64 A CA 1.837 53.848 52.037 -0.042 0.000 0.656 64 A CB -0.508 18.482 19.000 -0.016 0.000 0.800 64 A HN 0.585 nan 8.150 nan 0.000 0.453 65 E N 0.671 120.828 120.200 -0.072 0.000 2.268 65 E HA -0.130 4.220 4.350 0.000 0.000 0.195 65 E C 2.127 178.619 176.600 -0.179 0.000 0.995 65 E CA 1.238 57.583 56.400 -0.093 0.000 0.836 65 E CB -0.299 29.362 29.700 -0.067 0.000 0.763 65 E HN 0.742 nan 8.360 nan 0.000 0.491 66 S N -0.835 114.718 115.700 -0.244 0.000 2.359 66 S HA -0.250 4.220 4.470 0.000 0.000 0.224 66 S C 2.208 176.278 174.600 -0.884 0.000 1.035 66 S CA 1.866 59.773 58.200 -0.489 0.000 1.018 66 S CB -1.358 61.583 63.200 -0.431 0.000 0.876 66 S HN 0.440 nan 8.310 nan 0.000 0.448 67 T N -1.318 112.873 114.554 -0.604 0.000 2.962 67 T HA 0.171 4.521 4.350 0.000 0.000 0.270 67 T C 1.912 176.503 174.700 -0.181 0.000 1.088 67 T CA 1.045 62.884 62.100 -0.434 0.000 1.127 67 T CB -0.996 67.813 68.868 -0.098 0.000 0.883 67 T HN 0.507 nan 8.240 nan 0.000 0.493 68 G N 1.831 110.538 108.800 -0.155 0.000 2.394 68 G HA2 0.006 3.966 3.960 0.000 0.000 0.215 68 G HA3 0.006 3.966 3.960 0.000 0.000 0.215 68 G C 1.462 176.340 174.900 -0.037 0.000 1.165 68 G CA 0.472 45.535 45.100 -0.062 0.000 0.784 68 G HN 0.440 nan 8.290 nan 0.000 0.535 69 I N 0.679 121.200 120.570 -0.082 0.000 2.194 69 I HA -0.174 3.996 4.170 0.000 0.000 0.246 69 I C 2.536 178.721 176.117 0.112 0.000 1.093 69 I CA 0.849 62.144 61.300 -0.010 0.000 1.355 69 I CB -1.302 36.675 38.000 -0.037 0.000 1.046 69 I HN 0.142 nan 8.210 nan 0.000 0.413 70 Y N 1.332 121.638 120.300 0.010 0.000 2.089 70 Y HA -0.157 4.393 4.550 0.000 0.000 0.282 70 Y C 3.046 178.954 175.900 0.013 0.000 1.139 70 Y CA 0.936 59.042 58.100 0.010 0.000 1.123 70 Y CB -1.519 36.947 38.460 0.009 0.000 0.980 70 Y HN 0.110 nan 8.280 nan 0.000 0.493 71 S N 0.177 115.978 115.700 0.169 0.000 2.370 71 S HA -0.187 4.283 4.470 0.000 0.000 0.226 71 S C 2.123 176.772 174.600 0.081 0.000 1.033 71 S CA 1.393 59.654 58.200 0.102 0.000 1.011 71 S CB -0.788 62.454 63.200 0.070 0.000 0.852 71 S HN 0.330 nan 8.310 nan 0.000 0.457 72 L N 1.813 123.081 121.223 0.074 0.000 1.989 72 L HA -0.060 4.280 4.340 0.000 0.000 0.211 72 L C 2.231 179.145 176.870 0.072 0.000 1.071 72 L CA 1.677 56.555 54.840 0.063 0.000 0.749 72 L CB -0.861 41.228 42.059 0.050 0.000 0.890 72 L HN 0.139 nan 8.230 nan 0.000 0.431 73 V N -0.132 119.832 119.914 0.083 0.000 2.332 73 V HA -0.307 3.813 4.120 0.000 0.000 0.248 73 V C 2.538 178.666 176.094 0.058 0.000 1.055 73 V CA 1.691 64.034 62.300 0.073 0.000 1.038 73 V CB -0.621 31.250 31.823 0.079 0.000 0.651 73 V HN 0.388 nan 8.190 nan 0.000 0.450 74 I N 0.526 121.131 120.570 0.057 0.000 2.179 74 I HA -0.210 3.960 4.170 0.000 0.000 0.242 74 I C 2.737 178.877 176.117 0.038 0.000 1.088 74 I CA 1.924 63.246 61.300 0.037 0.000 1.357 74 I CB -1.673 36.350 38.000 0.039 0.000 1.051 74 I HN 0.315 nan 8.210 nan 0.000 0.409 75 A N 0.646 123.495 122.820 0.048 0.000 1.948 75 A HA -0.194 4.126 4.320 0.000 0.000 0.220 75 A C 2.416 180.028 177.584 0.048 0.000 1.177 75 A CA 1.550 53.612 52.037 0.041 0.000 0.636 75 A CB -0.797 18.230 19.000 0.044 0.000 0.815 75 A HN 0.427 nan 8.150 nan 0.000 0.449 76 L N -0.943 120.329 121.223 0.082 0.000 2.209 76 L HA -0.018 4.322 4.340 0.000 0.000 0.207 76 L C 2.402 179.360 176.870 0.147 0.000 1.094 76 L CA 0.483 55.421 54.840 0.163 0.000 0.790 76 L CB -0.293 41.868 42.059 0.170 0.000 0.932 76 L HN 0.382 nan 8.230 nan 0.000 0.447 77 I N -0.070 120.542 120.570 0.071 0.000 2.127 77 I HA -0.356 3.814 4.170 0.000 0.000 0.241 77 I C 2.384 178.498 176.117 -0.006 0.000 1.075 77 I CA 1.608 62.924 61.300 0.026 0.000 1.334 77 I CB -0.171 37.819 38.000 -0.016 0.000 1.040 77 I HN 0.238 nan 8.210 nan 0.000 0.405 78 L N 0.027 121.242 121.223 -0.013 0.000 2.093 78 L HA -0.204 4.136 4.340 0.000 0.000 0.208 78 L C 2.435 179.276 176.870 -0.050 0.000 1.085 78 L CA 1.108 55.936 54.840 -0.020 0.000 0.755 78 L CB -0.347 41.724 42.059 0.021 0.000 0.904 78 L HN 0.282 nan 8.230 nan 0.000 0.435 79 L N -2.114 119.043 121.223 -0.110 0.000 2.131 79 L HA -0.151 4.189 4.340 0.000 0.000 0.206 79 L C 1.821 178.444 176.870 -0.411 0.000 1.087 79 L CA 1.448 56.101 54.840 -0.313 0.000 0.767 79 L CB -0.388 41.365 42.059 -0.510 0.000 0.917 79 L HN 0.261 nan 8.230 nan 0.000 0.441 80 Y N -1.105 119.194 120.300 -0.000 0.000 2.426 80 Y HA 0.400 4.950 4.550 0.000 0.000 0.249 80 Y C 1.097 176.991 175.900 -0.011 0.000 1.103 80 Y CA 0.014 58.112 58.100 -0.003 0.000 1.256 80 Y CB 0.717 39.175 38.460 -0.003 0.000 1.208 80 Y HN 0.011 nan 8.280 nan 0.000 0.519 81 A N 0.530 123.415 122.820 0.110 0.000 3.234 81 A HA 0.167 4.487 4.320 0.000 0.000 0.247 81 A C -0.717 176.857 177.584 -0.018 0.000 0.938 81 A CA -0.544 51.521 52.037 0.046 0.000 1.039 81 A CB -0.393 18.630 19.000 0.040 0.000 1.197 81 A HN 0.173 nan 8.150 nan 0.000 0.498 82 N N 2.039 120.725 118.700 -0.022 0.000 2.434 82 N HA 0.064 4.804 4.740 0.000 0.000 0.268 82 N C -1.418 174.023 175.510 -0.116 0.000 1.256 82 N CA -0.593 52.419 53.050 -0.064 0.000 0.914 82 N CB 1.282 39.770 38.487 0.001 0.000 1.088 82 N HN 0.241 nan 8.380 nan 0.000 0.478 83 P HA -0.006 nan 4.420 nan 0.000 0.227 83 P C 0.948 178.131 177.300 -0.194 0.000 1.161 83 P CA 0.950 63.869 63.100 -0.302 0.000 0.788 83 P CB 0.090 31.518 31.700 -0.452 0.000 0.822 84 F N 0.507 120.462 119.950 0.008 0.000 2.149 84 F HA -0.118 4.409 4.527 0.000 0.000 0.294 84 F C 2.557 178.363 175.800 0.010 0.000 1.095 84 F CA 0.662 58.667 58.000 0.008 0.000 1.276 84 F CB -1.272 37.732 39.000 0.008 0.000 1.023 84 F HN -0.284 nan 8.300 nan 0.000 0.480 85 V N -0.450 119.581 119.914 0.195 0.000 2.250 85 V HA -0.260 3.860 4.120 0.000 0.000 0.250 85 V C 2.356 178.500 176.094 0.084 0.000 1.060 85 V CA 2.177 64.546 62.300 0.116 0.000 1.030 85 V CB -1.938 29.932 31.823 0.077 0.000 0.643 85 V HN 0.374 nan 8.190 nan 0.000 0.445 86 G N 0.343 109.180 108.800 0.061 0.000 2.462 86 G HA2 -0.132 3.828 3.960 0.000 0.000 0.220 86 G HA3 -0.132 3.828 3.960 0.000 0.000 0.220 86 G C 1.479 176.409 174.900 0.050 0.000 1.121 86 G CA 1.037 46.163 45.100 0.044 0.000 0.758 86 G HN 0.589 nan 8.290 nan 0.000 0.559 87 L N 0.043 121.309 121.223 0.073 0.000 2.610 87 L HA 0.235 4.575 4.340 0.000 0.000 0.232 87 L C 1.100 178.007 176.870 0.062 0.000 1.149 87 L CA -0.091 54.792 54.840 0.072 0.000 0.872 87 L CB -0.060 42.063 42.059 0.108 0.000 0.992 87 L HN 0.120 nan 8.230 nan 0.000 0.447 88 L N 1.443 122.703 121.223 0.061 0.000 2.583 88 L HA 0.288 4.628 4.340 0.000 0.000 0.239 88 L C 1.002 177.893 176.870 0.035 0.000 1.347 88 L CA -0.291 54.579 54.840 0.049 0.000 1.246 88 L CB -0.908 41.185 42.059 0.056 0.000 1.496 88 L HN 0.326 nan 8.230 nan 0.000 0.413 89 G N 0.000 108.817 108.800 0.029 0.000 5.446 89 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 89 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 89 G CA 0.000 45.113 45.100 0.022 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925