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_N 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 0.000 176.293 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.243 55.300 -0.094 0.000 0.988 1 M CB 0.000 32.483 32.600 -0.195 0.000 1.302 2 D N 2.188 122.621 120.400 0.055 0.000 2.383 2 D HA 0.278 4.918 4.640 -0.000 0.000 0.248 2 D C 0.527 176.881 176.300 0.090 0.000 1.170 2 D CA -0.486 53.559 54.000 0.075 0.000 0.977 2 D CB 0.783 41.639 40.800 0.092 0.000 1.120 2 D HN 0.692 nan 8.370 nan 0.000 0.481 3 M N 0.574 120.217 119.600 0.071 0.000 2.288 3 M HA 0.086 4.565 4.480 -0.000 0.000 0.266 3 M C 1.442 177.793 176.300 0.085 0.000 1.072 3 M CA 0.902 56.240 55.300 0.063 0.000 1.132 3 M CB -0.612 32.015 32.600 0.044 0.000 1.386 3 M HN 0.515 nan 8.290 nan 0.000 0.432 4 L N -0.453 120.824 121.223 0.091 0.000 2.093 4 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 4 L C 2.130 179.082 176.870 0.136 0.000 1.085 4 L CA 1.862 56.751 54.840 0.083 0.000 0.755 4 L CB -1.044 41.043 42.059 0.046 0.000 0.904 4 L HN 0.456 nan 8.230 nan 0.000 0.435 5 F N -0.413 119.537 119.950 -0.000 0.000 2.134 5 F HA -0.241 4.286 4.527 -0.000 0.000 0.299 5 F C 2.314 178.111 175.800 -0.004 0.000 1.097 5 F CA 0.966 58.964 58.000 -0.003 0.000 1.264 5 F CB -0.011 38.986 39.000 -0.004 0.000 1.001 5 F HN 0.221 nan 8.300 nan 0.000 0.479 6 A N 0.519 123.474 122.820 0.225 0.000 1.865 6 A HA -0.239 4.080 4.320 -0.000 0.000 0.217 6 A C 2.125 179.769 177.584 0.101 0.000 1.191 6 A CA 1.953 54.046 52.037 0.093 0.000 0.623 6 A CB -0.709 18.315 19.000 0.040 0.000 0.826 6 A HN 0.388 nan 8.150 nan 0.000 0.444 7 K N -0.986 119.473 120.400 0.098 0.000 2.057 7 K HA -0.109 4.211 4.320 -0.000 0.000 0.207 7 K C 2.170 178.817 176.600 0.079 0.000 1.049 7 K CA 1.737 58.072 56.287 0.079 0.000 0.931 7 K CB -0.522 32.017 32.500 0.064 0.000 0.714 7 K HN 0.487 nan 8.250 nan 0.000 0.440 8 T N 1.195 115.804 114.554 0.092 0.000 2.635 8 T HA -0.161 4.188 4.350 -0.000 0.000 0.267 8 T C 1.952 176.701 174.700 0.081 0.000 1.040 8 T CA 1.761 63.900 62.100 0.066 0.000 1.156 8 T CB -0.334 68.552 68.868 0.029 0.000 0.863 8 T HN 0.221 nan 8.240 nan 0.000 0.430 9 V N 0.663 120.660 119.914 0.139 0.000 2.548 9 V HA -0.041 4.079 4.120 -0.000 0.000 0.249 9 V C 2.289 178.406 176.094 0.039 0.000 1.055 9 V CA 1.288 63.650 62.300 0.104 0.000 1.065 9 V CB -0.616 31.298 31.823 0.152 0.000 0.681 9 V HN 0.343 nan 8.190 nan 0.000 0.462 10 V N 0.290 120.224 119.914 0.033 0.000 2.358 10 V HA -0.162 3.958 4.120 -0.000 0.000 0.246 10 V C 2.546 178.670 176.094 0.050 0.000 1.047 10 V CA 2.431 64.733 62.300 0.003 0.000 1.035 10 V CB -0.379 31.459 31.823 0.026 0.000 0.658 10 V HN 0.545 nan 8.190 nan 0.000 0.452 11 L N -0.180 121.080 121.223 0.062 0.000 2.093 11 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 11 L C 2.727 179.617 176.870 0.034 0.000 1.085 11 L CA 1.395 56.268 54.840 0.056 0.000 0.755 11 L CB -0.838 41.245 42.059 0.038 0.000 0.904 11 L HN 0.349 nan 8.230 nan 0.000 0.435 12 A N 0.331 123.167 122.820 0.026 0.000 1.908 12 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 12 A C 2.534 180.127 177.584 0.014 0.000 1.181 12 A CA 1.873 53.920 52.037 0.016 0.000 0.627 12 A CB -0.691 18.319 19.000 0.016 0.000 0.818 12 A HN 0.401 nan 8.150 nan 0.000 0.445 13 A N -0.739 122.087 122.820 0.011 0.000 1.930 13 A HA -0.032 4.288 4.320 -0.000 0.000 0.217 13 A C 2.418 180.018 177.584 0.027 0.000 1.175 13 A CA 1.941 53.978 52.037 0.001 0.000 0.627 13 A CB -0.777 18.199 19.000 -0.039 0.000 0.815 13 A HN 0.449 nan 8.150 nan 0.000 0.443 14 S N -0.028 115.708 115.700 0.059 0.000 2.368 14 S HA -0.058 4.411 4.470 -0.000 0.000 0.225 14 S C 2.308 176.937 174.600 0.048 0.000 1.030 14 S CA 1.172 59.430 58.200 0.097 0.000 0.999 14 S CB -0.455 62.828 63.200 0.138 0.000 0.844 14 S HN 0.796 nan 8.310 nan 0.000 0.459 15 A N 1.167 124.001 122.820 0.022 0.000 1.877 15 A HA -0.065 4.255 4.320 -0.000 0.000 0.216 15 A C 2.349 179.939 177.584 0.010 0.000 1.186 15 A CA 1.620 53.659 52.037 0.003 0.000 0.620 15 A CB -0.961 18.036 19.000 -0.006 0.000 0.822 15 A HN 0.344 nan 8.150 nan 0.000 0.443 16 V N -0.074 119.848 119.914 0.013 0.000 2.343 16 V HA -0.182 3.938 4.120 -0.000 0.000 0.247 16 V C 2.816 178.922 176.094 0.021 0.000 1.051 16 V CA 1.979 64.287 62.300 0.013 0.000 1.036 16 V CB -1.455 30.374 31.823 0.010 0.000 0.654 16 V HN 0.624 nan 8.190 nan 0.000 0.451 17 G N -0.477 108.341 108.800 0.031 0.000 2.418 17 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.217 17 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.217 17 G C 1.775 176.700 174.900 0.042 0.000 1.158 17 G CA 1.088 46.214 45.100 0.043 0.000 0.771 17 G HN 0.605 nan 8.290 nan 0.000 0.545 18 A N 0.935 123.777 122.820 0.037 0.000 1.877 18 A HA 0.152 4.472 4.320 -0.000 0.000 0.216 18 A C 2.744 180.343 177.584 0.025 0.000 1.186 18 A CA 2.158 54.213 52.037 0.029 0.000 0.620 18 A CB -1.187 17.821 19.000 0.014 0.000 0.822 18 A HN 0.550 nan 8.150 nan 0.000 0.443 19 G N -1.200 107.611 108.800 0.018 0.000 2.422 19 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.218 19 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.218 19 G C 1.558 176.469 174.900 0.019 0.000 1.146 19 G CA 1.688 46.798 45.100 0.016 0.000 0.769 19 G HN 0.443 nan 8.290 nan 0.000 0.547 20 T N 1.699 116.266 114.554 0.021 0.000 2.746 20 T HA 0.022 4.372 4.350 -0.000 0.000 0.267 20 T C 2.827 177.543 174.700 0.027 0.000 1.039 20 T CA 1.438 63.551 62.100 0.022 0.000 1.142 20 T CB -0.400 68.482 68.868 0.022 0.000 0.866 20 T HN 0.375 nan 8.240 nan 0.000 0.444 21 A N 1.963 124.803 122.820 0.033 0.000 1.948 21 A HA -0.097 4.223 4.320 -0.000 0.000 0.220 21 A C 2.199 179.805 177.584 0.037 0.000 1.177 21 A CA 1.373 53.434 52.037 0.040 0.000 0.636 21 A CB -0.595 18.434 19.000 0.047 0.000 0.815 21 A HN 0.338 nan 8.150 nan 0.000 0.449 22 M N -0.496 119.123 119.600 0.031 0.000 2.549 22 M HA 0.047 4.527 4.480 -0.000 0.000 0.260 22 M C 1.783 178.095 176.300 0.021 0.000 1.076 22 M CA 0.679 55.995 55.300 0.026 0.000 1.090 22 M CB -1.110 31.504 32.600 0.024 0.000 1.418 22 M HN 0.442 nan 8.290 nan 0.000 0.486 23 I N 0.370 120.952 120.570 0.020 0.000 2.423 23 I HA -0.254 3.916 4.170 -0.000 0.000 0.254 23 I C 2.475 178.602 176.117 0.016 0.000 1.151 23 I CA 0.927 62.237 61.300 0.017 0.000 1.421 23 I CB -0.553 37.456 38.000 0.016 0.000 1.079 23 I HN 0.228 nan 8.210 nan 0.000 0.431 24 A N 1.081 123.913 122.820 0.020 0.000 2.032 24 A HA -0.190 4.130 4.320 -0.000 0.000 0.221 24 A C 2.385 179.973 177.584 0.008 0.000 1.165 24 A CA 1.803 53.851 52.037 0.018 0.000 0.645 24 A CB -1.343 17.675 19.000 0.030 0.000 0.807 24 A HN 0.491 nan 8.150 nan 0.000 0.453 25 G N -0.215 108.589 108.800 0.007 0.000 2.527 25 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.219 25 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.219 25 G C 1.349 176.249 174.900 0.001 0.000 1.117 25 G CA 0.910 46.010 45.100 0.000 0.000 0.759 25 G HN 0.546 nan 8.290 nan 0.000 0.556 26 I N 1.104 121.676 120.570 0.004 0.000 2.208 26 I HA -0.130 4.040 4.170 -0.000 0.000 0.245 26 I C 3.042 179.161 176.117 0.002 0.000 1.097 26 I CA 1.071 62.373 61.300 0.004 0.000 1.363 26 I CB -0.377 37.626 38.000 0.005 0.000 1.051 26 I HN 0.246 nan 8.210 nan 0.000 0.413 27 G N 1.482 110.281 108.800 -0.001 0.000 2.453 27 G HA2 -0.174 3.785 3.960 -0.000 0.000 0.215 27 G HA3 -0.174 3.785 3.960 -0.000 0.000 0.215 27 G C -0.538 174.359 174.900 -0.005 0.000 1.201 27 G CA 0.743 45.840 45.100 -0.004 0.000 0.784 27 G HN 0.292 nan 8.290 nan 0.000 0.545 28 P HA -0.059 nan 4.420 nan 0.000 0.216 28 P C 2.105 179.406 177.300 0.002 0.000 1.150 28 P CA 1.744 64.837 63.100 -0.012 0.000 0.843 28 P CB -0.431 31.253 31.700 -0.027 0.000 0.787 29 G N -0.446 108.357 108.800 0.004 0.000 2.418 29 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.217 29 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.217 29 G C 1.608 176.521 174.900 0.022 0.000 1.158 29 G CA 0.784 45.891 45.100 0.011 0.000 0.771 29 G HN 0.156 nan 8.290 nan 0.000 0.545 30 V N 1.422 121.349 119.914 0.021 0.000 2.244 30 V HA -0.041 4.078 4.120 -0.000 0.000 0.244 30 V C 3.143 179.270 176.094 0.056 0.000 1.042 30 V CA 2.144 64.463 62.300 0.032 0.000 1.006 30 V CB -1.137 30.695 31.823 0.014 0.000 0.641 30 V HN 0.429 nan 8.190 nan 0.000 0.446 31 G N -1.196 107.627 108.800 0.040 0.000 2.402 31 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.216 31 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.216 31 G C 1.502 176.465 174.900 0.104 0.000 1.162 31 G CA 0.705 45.841 45.100 0.060 0.000 0.777 31 G HN 0.558 nan 8.290 nan 0.000 0.539 32 Q N 0.013 119.850 119.800 0.061 0.000 2.167 32 Q HA 0.016 4.355 4.340 -0.000 0.000 0.202 32 Q C 2.793 178.824 176.000 0.052 0.000 0.970 32 Q CA 0.891 56.724 55.803 0.050 0.000 0.855 32 Q CB -0.235 28.515 28.738 0.021 0.000 0.911 32 Q HN 0.458 nan 8.270 nan 0.000 0.438 33 G N 0.082 108.918 108.800 0.060 0.000 2.408 33 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.217 33 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.217 33 G C 1.155 176.089 174.900 0.057 0.000 1.150 33 G CA 0.570 45.698 45.100 0.047 0.000 0.776 33 G HN 0.356 nan 8.290 nan 0.000 0.542 34 Y N 2.059 122.356 120.300 -0.005 0.000 2.097 34 Y HA -0.092 4.458 4.550 -0.000 0.000 0.282 34 Y C 2.947 178.845 175.900 -0.004 0.000 1.152 34 Y CA 1.824 59.922 58.100 -0.004 0.000 1.136 34 Y CB -0.502 37.956 38.460 -0.004 0.000 0.975 34 Y HN 0.241 nan 8.280 nan 0.000 0.498 35 A N 0.600 123.452 122.820 0.052 0.000 1.948 35 A HA -0.200 4.119 4.320 -0.000 0.000 0.220 35 A C 2.415 179.936 177.584 -0.105 0.000 1.177 35 A CA 2.193 54.208 52.037 -0.035 0.000 0.636 35 A CB -1.588 17.441 19.000 0.049 0.000 0.815 35 A HN 0.677 nan 8.150 nan 0.000 0.449 36 A N -0.610 122.168 122.820 -0.070 0.000 1.933 36 A HA 0.141 4.461 4.320 -0.000 0.000 0.218 36 A C 2.409 179.931 177.584 -0.103 0.000 1.175 36 A CA 1.890 53.887 52.037 -0.066 0.000 0.628 36 A CB -1.336 17.643 19.000 -0.036 0.000 0.814 36 A HN 0.732 nan 8.150 nan 0.000 0.444 37 G N -0.092 108.617 108.800 -0.151 0.000 2.418 37 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.217 37 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.217 37 G C 1.576 176.352 174.900 -0.207 0.000 1.158 37 G CA 1.040 46.038 45.100 -0.170 0.000 0.771 37 G HN 0.407 nan 8.290 nan 0.000 0.545 38 K N 1.113 121.321 120.400 -0.320 0.000 2.097 38 K HA 0.062 4.382 4.320 -0.000 0.000 0.206 38 K C 2.810 179.328 176.600 -0.137 0.000 1.049 38 K CA 1.150 57.284 56.287 -0.254 0.000 0.933 38 K CB -0.850 31.462 32.500 -0.313 0.000 0.717 38 K HN 0.277 nan 8.250 nan 0.000 0.442 39 A N 1.159 123.910 122.820 -0.114 0.000 1.933 39 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 39 A C 2.540 180.090 177.584 -0.058 0.000 1.175 39 A CA 1.518 53.514 52.037 -0.068 0.000 0.628 39 A CB -0.640 18.328 19.000 -0.052 0.000 0.814 39 A HN 0.055 nan 8.150 nan 0.000 0.444 40 V N -0.002 119.873 119.914 -0.064 0.000 2.295 40 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 40 V C 2.542 178.609 176.094 -0.046 0.000 1.049 40 V CA 2.363 64.633 62.300 -0.050 0.000 1.024 40 V CB -0.723 31.070 31.823 -0.050 0.000 0.648 40 V HN 0.807 nan 8.190 nan 0.000 0.447 41 E N 0.076 120.240 120.200 -0.059 0.000 2.085 41 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 41 E C 2.269 178.846 176.600 -0.039 0.000 0.994 41 E CA 1.833 58.203 56.400 -0.050 0.000 0.801 41 E CB -0.135 29.526 29.700 -0.065 0.000 0.743 41 E HN 0.570 nan 8.360 nan 0.000 0.453 42 S N -0.135 115.540 115.700 -0.041 0.000 2.406 42 S HA -0.112 4.357 4.470 -0.000 0.000 0.228 42 S C 2.057 176.643 174.600 -0.023 0.000 1.020 42 S CA 1.013 59.194 58.200 -0.030 0.000 0.965 42 S CB 0.065 63.246 63.200 -0.031 0.000 0.798 42 S HN 0.439 nan 8.310 nan 0.000 0.488 43 V N 0.142 120.041 119.914 -0.025 0.000 2.667 43 V HA 0.120 4.240 4.120 -0.000 0.000 0.252 43 V C 2.234 178.318 176.094 -0.017 0.000 1.065 43 V CA 1.238 63.526 62.300 -0.019 0.000 1.083 43 V CB -1.330 30.481 31.823 -0.019 0.000 0.692 43 V HN 0.380 nan 8.190 nan 0.000 0.468 44 A N 1.169 123.978 122.820 -0.019 0.000 1.968 44 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 44 A C 2.476 180.052 177.584 -0.013 0.000 1.169 44 A CA 1.787 53.815 52.037 -0.016 0.000 0.638 44 A CB -0.437 18.553 19.000 -0.017 0.000 0.812 44 A HN 0.668 nan 8.150 nan 0.000 0.446 45 R N -1.520 118.971 120.500 -0.014 0.000 2.254 45 R HA 0.109 4.449 4.340 -0.000 0.000 0.193 45 R C -0.233 176.061 176.300 -0.010 0.000 0.929 45 R CA 0.419 56.512 56.100 -0.012 0.000 1.038 45 R CB 0.297 30.590 30.300 -0.013 0.000 1.009 45 R HN 0.317 nan 8.270 nan 0.000 0.512 46 Q N 0.878 120.671 119.800 -0.011 0.000 3.300 46 Q HA 0.218 4.558 4.340 -0.000 0.000 0.271 46 Q C -2.301 173.693 176.000 -0.009 0.000 0.926 46 Q CA -1.713 54.085 55.803 -0.009 0.000 0.788 46 Q CB 2.006 30.739 28.738 -0.009 0.000 1.385 46 Q HN 0.227 nan 8.270 nan 0.000 0.424 47 P HA -0.146 nan 4.420 nan 0.000 0.223 47 P C 0.414 177.710 177.300 -0.007 0.000 1.151 47 P CA 1.053 64.147 63.100 -0.009 0.000 0.787 47 P CB 0.537 32.232 31.700 -0.008 0.000 0.788 48 E N 1.099 121.296 120.200 -0.006 0.000 2.204 48 E HA -0.035 4.315 4.350 -0.000 0.000 0.194 48 E C 1.952 178.549 176.600 -0.005 0.000 0.989 48 E CA 1.218 57.615 56.400 -0.005 0.000 0.824 48 E CB -1.335 28.363 29.700 -0.004 0.000 0.756 48 E HN 0.221 nan 8.360 nan 0.000 0.477 49 A N 1.052 123.868 122.820 -0.006 0.000 2.302 49 A HA 0.083 4.403 4.320 -0.000 0.000 0.219 49 A C 1.825 179.404 177.584 -0.008 0.000 1.243 49 A CA 0.423 52.456 52.037 -0.006 0.000 0.856 49 A CB -0.466 18.530 19.000 -0.007 0.000 0.893 49 A HN 0.164 nan 8.150 nan 0.000 0.491 50 K N 0.194 120.589 120.400 -0.008 0.000 2.152 50 K HA -0.115 4.204 4.320 -0.000 0.000 0.206 50 K C 1.844 178.439 176.600 -0.008 0.000 1.048 50 K CA 1.709 57.990 56.287 -0.009 0.000 0.933 50 K CB -0.475 32.019 32.500 -0.009 0.000 0.721 50 K HN 0.326 nan 8.250 nan 0.000 0.447 51 G N 0.910 109.706 108.800 -0.006 0.000 2.453 51 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.215 51 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.215 51 G C 1.026 175.923 174.900 -0.005 0.000 1.201 51 G CA 1.079 46.176 45.100 -0.005 0.000 0.784 51 G HN 0.328 nan 8.290 nan 0.000 0.545 52 D N 0.494 120.892 120.400 -0.005 0.000 2.149 52 D HA -0.080 4.560 4.640 -0.000 0.000 0.198 52 D C 2.517 178.814 176.300 -0.005 0.000 0.990 52 D CA 0.480 54.477 54.000 -0.004 0.000 0.839 52 D CB -0.177 40.621 40.800 -0.003 0.000 0.948 52 D HN 0.377 nan 8.370 nan 0.000 0.460 53 I N 0.367 120.932 120.570 -0.008 0.000 2.113 53 I HA -0.240 3.930 4.170 -0.000 0.000 0.238 53 I C 2.398 178.508 176.117 -0.012 0.000 1.070 53 I CA 0.889 62.182 61.300 -0.012 0.000 1.332 53 I CB -0.100 37.891 38.000 -0.016 0.000 1.044 53 I HN -0.047 nan 8.210 nan 0.000 0.402 54 I N 0.220 120.784 120.570 -0.011 0.000 2.315 54 I HA -0.264 3.906 4.170 -0.000 0.000 0.248 54 I C 2.748 178.861 176.117 -0.007 0.000 1.117 54 I CA 1.546 62.840 61.300 -0.010 0.000 1.404 54 I CB -0.267 37.727 38.000 -0.010 0.000 1.071 54 I HN 0.326 nan 8.210 nan 0.000 0.419 55 S N -0.307 115.390 115.700 -0.005 0.000 2.383 55 S HA -0.167 4.303 4.470 -0.000 0.000 0.227 55 S C 1.984 176.583 174.600 -0.002 0.000 1.026 55 S CA 1.725 59.923 58.200 -0.003 0.000 0.981 55 S CB -0.857 62.342 63.200 -0.002 0.000 0.818 55 S HN 0.349 nan 8.310 nan 0.000 0.472 56 T N 2.379 116.932 114.554 -0.001 0.000 2.777 56 T HA 0.021 4.370 4.350 -0.000 0.000 0.266 56 T C 1.739 176.441 174.700 0.002 0.000 1.040 56 T CA 1.489 63.590 62.100 0.001 0.000 1.141 56 T CB -0.424 68.445 68.868 0.002 0.000 0.868 56 T HN 0.463 nan 8.240 nan 0.000 0.444 57 M N 0.965 120.563 119.600 -0.003 0.000 2.086 57 M HA -0.120 4.360 4.480 -0.000 0.000 0.261 57 M C 2.182 178.481 176.300 -0.001 0.000 1.067 57 M CA 1.682 56.979 55.300 -0.004 0.000 1.116 57 M CB -0.339 32.253 32.600 -0.012 0.000 1.348 57 M HN 0.086 nan 8.290 nan 0.000 0.407 58 V N 0.865 120.778 119.914 -0.003 0.000 2.343 58 V HA -0.289 3.830 4.120 -0.000 0.000 0.247 58 V C 2.437 178.530 176.094 -0.001 0.000 1.051 58 V CA 1.685 63.983 62.300 -0.003 0.000 1.036 58 V CB -0.704 31.117 31.823 -0.004 0.000 0.654 58 V HN 0.569 nan 8.190 nan 0.000 0.451 59 L N 0.214 121.438 121.223 0.001 0.000 1.989 59 L HA -0.139 4.200 4.340 -0.000 0.000 0.211 59 L C 2.413 179.285 176.870 0.004 0.000 1.071 59 L CA 2.243 57.084 54.840 0.002 0.000 0.749 59 L CB -0.916 41.145 42.059 0.004 0.000 0.890 59 L HN 0.454 nan 8.230 nan 0.000 0.431 60 G N -1.490 107.315 108.800 0.008 0.000 2.408 60 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.217 60 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.217 60 G C 1.406 176.312 174.900 0.011 0.000 1.150 60 G CA 0.321 45.429 45.100 0.013 0.000 0.776 60 G HN 0.445 nan 8.290 nan 0.000 0.542 61 Q N 0.072 119.877 119.800 0.009 0.000 2.079 61 Q HA 0.004 4.344 4.340 -0.000 0.000 0.200 61 Q C 3.037 179.032 176.000 -0.009 0.000 0.974 61 Q CA 1.095 56.900 55.803 0.004 0.000 0.840 61 Q CB -0.237 28.503 28.738 0.003 0.000 0.898 61 Q HN 0.472 nan 8.270 nan 0.000 0.430 62 A N 0.345 123.159 122.820 -0.010 0.000 1.883 62 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 62 A C 2.315 179.882 177.584 -0.028 0.000 1.186 62 A CA 1.550 53.576 52.037 -0.018 0.000 0.624 62 A CB -0.825 18.168 19.000 -0.011 0.000 0.822 62 A HN 0.226 nan 8.150 nan 0.000 0.444 63 V N -0.162 119.741 119.914 -0.018 0.000 2.332 63 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 63 V C 2.989 179.060 176.094 -0.039 0.000 1.055 63 V CA 1.971 64.259 62.300 -0.021 0.000 1.038 63 V CB -1.215 30.605 31.823 -0.004 0.000 0.651 63 V HN 0.622 nan 8.190 nan 0.000 0.450 64 A N -0.370 122.433 122.820 -0.028 0.000 2.125 64 A HA -0.211 4.109 4.320 -0.000 0.000 0.219 64 A C 2.128 179.675 177.584 -0.063 0.000 1.156 64 A CA 1.753 53.770 52.037 -0.034 0.000 0.671 64 A CB -0.420 18.575 19.000 -0.009 0.000 0.794 64 A HN 0.581 nan 8.150 nan 0.000 0.459 65 E N 0.549 120.705 120.200 -0.074 0.000 2.285 65 E HA -0.102 4.248 4.350 -0.000 0.000 0.194 65 E C 2.096 178.587 176.600 -0.181 0.000 0.997 65 E CA 1.188 57.531 56.400 -0.096 0.000 0.845 65 E CB -0.276 29.381 29.700 -0.071 0.000 0.782 65 E HN 0.673 nan 8.360 nan 0.000 0.491 66 S N -0.694 114.858 115.700 -0.247 0.000 2.370 66 S HA -0.247 4.223 4.470 -0.000 0.000 0.226 66 S C 2.164 176.203 174.600 -0.936 0.000 1.033 66 S CA 1.834 59.731 58.200 -0.506 0.000 1.011 66 S CB -1.321 61.622 63.200 -0.427 0.000 0.852 66 S HN 0.441 nan 8.310 nan 0.000 0.457 67 T N -1.494 112.702 114.554 -0.597 0.000 2.995 67 T HA 0.207 4.557 4.350 -0.000 0.000 0.269 67 T C 1.951 176.538 174.700 -0.187 0.000 1.091 67 T CA 0.912 62.770 62.100 -0.404 0.000 1.128 67 T CB -0.973 67.848 68.868 -0.079 0.000 0.891 67 T HN 0.484 nan 8.240 nan 0.000 0.492 68 G N 1.833 110.533 108.800 -0.166 0.000 2.408 68 G HA2 -0.027 3.932 3.960 -0.000 0.000 0.217 68 G HA3 -0.027 3.932 3.960 -0.000 0.000 0.217 68 G C 1.441 176.303 174.900 -0.065 0.000 1.150 68 G CA 0.538 45.592 45.100 -0.078 0.000 0.776 68 G HN 0.437 nan 8.290 nan 0.000 0.542 69 I N 0.354 120.846 120.570 -0.131 0.000 2.252 69 I HA -0.075 4.095 4.170 -0.000 0.000 0.245 69 I C 2.524 178.679 176.117 0.062 0.000 1.102 69 I CA 0.532 61.797 61.300 -0.058 0.000 1.385 69 I CB -1.283 36.663 38.000 -0.090 0.000 1.064 69 I HN 0.140 nan 8.210 nan 0.000 0.414 70 Y N 1.315 121.622 120.300 0.012 0.000 2.128 70 Y HA -0.165 4.385 4.550 -0.000 0.000 0.284 70 Y C 3.013 178.921 175.900 0.014 0.000 1.154 70 Y CA 0.890 58.996 58.100 0.012 0.000 1.149 70 Y CB -1.526 36.941 38.460 0.010 0.000 0.976 70 Y HN 0.104 nan 8.280 nan 0.000 0.505 71 S N 0.101 115.905 115.700 0.173 0.000 2.359 71 S HA -0.181 4.289 4.470 -0.000 0.000 0.224 71 S C 2.131 176.780 174.600 0.081 0.000 1.035 71 S CA 1.347 59.609 58.200 0.104 0.000 1.018 71 S CB -0.786 62.455 63.200 0.068 0.000 0.876 71 S HN 0.364 nan 8.310 nan 0.000 0.448 72 L N 1.772 123.037 121.223 0.069 0.000 2.079 72 L HA -0.057 4.283 4.340 -0.000 0.000 0.210 72 L C 2.134 179.048 176.870 0.073 0.000 1.081 72 L CA 1.571 56.447 54.840 0.061 0.000 0.752 72 L CB -0.652 41.434 42.059 0.045 0.000 0.896 72 L HN 0.132 nan 8.230 nan 0.000 0.433 73 V N -0.401 119.565 119.914 0.086 0.000 2.358 73 V HA -0.261 3.858 4.120 -0.000 0.000 0.246 73 V C 2.505 178.638 176.094 0.064 0.000 1.047 73 V CA 1.522 63.870 62.300 0.079 0.000 1.035 73 V CB -0.518 31.361 31.823 0.093 0.000 0.658 73 V HN 0.360 nan 8.190 nan 0.000 0.452 74 I N 0.687 121.296 120.570 0.064 0.000 2.226 74 I HA -0.228 3.941 4.170 -0.000 0.000 0.245 74 I C 2.710 178.853 176.117 0.044 0.000 1.100 74 I CA 2.019 63.346 61.300 0.045 0.000 1.374 74 I CB -1.643 36.387 38.000 0.049 0.000 1.057 74 I HN 0.312 nan 8.210 nan 0.000 0.413 75 A N 0.755 123.606 122.820 0.052 0.000 1.902 75 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 75 A C 2.386 179.999 177.584 0.048 0.000 1.181 75 A CA 1.337 53.400 52.037 0.043 0.000 0.623 75 A CB -0.823 18.203 19.000 0.044 0.000 0.818 75 A HN 0.420 nan 8.150 nan 0.000 0.443 76 L N -0.832 120.443 121.223 0.086 0.000 2.217 76 L HA -0.091 4.249 4.340 -0.000 0.000 0.211 76 L C 2.372 179.330 176.870 0.147 0.000 1.107 76 L CA 0.652 55.591 54.840 0.164 0.000 0.783 76 L CB -0.409 41.759 42.059 0.180 0.000 0.919 76 L HN 0.376 nan 8.230 nan 0.000 0.442 77 I N -0.225 120.388 120.570 0.072 0.000 2.163 77 I HA -0.313 3.856 4.170 -0.000 0.000 0.240 77 I C 2.388 178.503 176.117 -0.002 0.000 1.081 77 I CA 1.373 62.691 61.300 0.030 0.000 1.353 77 I CB -0.196 37.797 38.000 -0.011 0.000 1.054 77 I HN 0.170 nan 8.210 nan 0.000 0.407 78 L N 0.140 121.357 121.223 -0.010 0.000 2.079 78 L HA -0.240 4.099 4.340 -0.000 0.000 0.210 78 L C 2.406 179.252 176.870 -0.040 0.000 1.081 78 L CA 1.365 56.197 54.840 -0.013 0.000 0.752 78 L CB -0.486 41.589 42.059 0.027 0.000 0.896 78 L HN 0.307 nan 8.230 nan 0.000 0.433 79 L N -2.505 118.662 121.223 -0.092 0.000 2.162 79 L HA -0.121 4.219 4.340 -0.000 0.000 0.205 79 L C 1.800 178.463 176.870 -0.345 0.000 1.086 79 L CA 1.240 55.911 54.840 -0.282 0.000 0.778 79 L CB -0.289 41.474 42.059 -0.494 0.000 0.928 79 L HN 0.235 nan 8.230 nan 0.000 0.446 80 Y N -1.145 119.155 120.300 0.000 0.000 2.423 80 Y HA 0.400 4.949 4.550 -0.000 0.000 0.257 80 Y C 1.119 177.013 175.900 -0.011 0.000 1.087 80 Y CA -0.081 58.018 58.100 -0.003 0.000 1.258 80 Y CB 0.842 39.301 38.460 -0.001 0.000 1.237 80 Y HN -0.004 nan 8.280 nan 0.000 0.517 81 A N 0.685 123.575 122.820 0.116 0.000 3.176 81 A HA 0.159 4.478 4.320 -0.000 0.000 0.265 81 A C -0.774 176.799 177.584 -0.019 0.000 0.936 81 A CA -0.524 51.540 52.037 0.045 0.000 1.033 81 A CB -0.400 18.620 19.000 0.034 0.000 1.158 81 A HN 0.203 nan 8.150 nan 0.000 0.485 82 N N 2.085 120.771 118.700 -0.022 0.000 2.438 82 N HA 0.081 4.821 4.740 -0.000 0.000 0.267 82 N C -1.543 173.890 175.510 -0.129 0.000 1.222 82 N CA -0.654 52.353 53.050 -0.071 0.000 0.930 82 N CB 1.292 39.774 38.487 -0.007 0.000 1.083 82 N HN 0.235 nan 8.380 nan 0.000 0.476 83 P HA 0.036 nan 4.420 nan 0.000 0.240 83 P C 0.749 177.887 177.300 -0.269 0.000 1.190 83 P CA 0.682 63.588 63.100 -0.324 0.000 0.781 83 P CB 0.079 31.508 31.700 -0.452 0.000 0.931 84 F N 0.449 120.403 119.950 0.008 0.000 2.317 84 F HA -0.075 4.452 4.527 -0.000 0.000 0.293 84 F C 2.488 178.293 175.800 0.008 0.000 1.085 84 F CA 0.498 58.502 58.000 0.006 0.000 1.390 84 F CB -0.885 38.118 39.000 0.005 0.000 1.077 84 F HN -0.286 nan 8.300 nan 0.000 0.517 85 V N -1.251 118.768 119.914 0.174 0.000 2.469 85 V HA -0.153 3.967 4.120 -0.000 0.000 0.251 85 V C 2.096 178.235 176.094 0.075 0.000 1.064 85 V CA 2.144 64.509 62.300 0.109 0.000 1.066 85 V CB -1.733 30.136 31.823 0.076 0.000 0.667 85 V HN 0.327 nan 8.190 nan 0.000 0.461 86 G N -0.030 108.805 108.800 0.058 0.000 2.511 86 G HA2 0.041 4.000 3.960 -0.000 0.000 0.217 86 G HA3 0.041 4.000 3.960 -0.000 0.000 0.217 86 G C 1.438 176.365 174.900 0.046 0.000 1.133 86 G CA 0.545 45.669 45.100 0.040 0.000 0.792 86 G HN 0.546 nan 8.290 nan 0.000 0.539 87 L N 0.241 121.506 121.223 0.070 0.000 2.552 87 L HA 0.244 4.584 4.340 -0.000 0.000 0.227 87 L C 0.683 177.587 176.870 0.057 0.000 1.146 87 L CA -0.099 54.783 54.840 0.070 0.000 0.858 87 L CB -0.212 41.914 42.059 0.112 0.000 0.969 87 L HN 0.098 nan 8.230 nan 0.000 0.451 88 L N 0.542 121.799 121.223 0.057 0.000 2.319 88 L HA 0.404 4.744 4.340 -0.000 0.000 0.280 88 L C 1.056 177.943 176.870 0.029 0.000 1.099 88 L CA 0.002 54.866 54.840 0.041 0.000 0.828 88 L CB 0.489 42.576 42.059 0.046 0.000 1.150 88 L HN 0.234 nan 8.230 nan 0.000 0.442 89 G N 0.000 108.811 108.800 0.018 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 45.108 45.100 0.013 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925