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_O 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 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.261 55.300 -0.065 0.000 0.988 1 M CB 0.000 32.493 32.600 -0.178 0.000 1.302 2 D N 2.164 122.608 120.400 0.073 0.000 2.383 2 D HA 0.272 4.912 4.640 -0.000 0.000 0.248 2 D C 0.524 176.879 176.300 0.092 0.000 1.170 2 D CA -0.476 53.573 54.000 0.082 0.000 0.977 2 D CB 0.779 41.634 40.800 0.093 0.000 1.120 2 D HN 0.692 nan 8.370 nan 0.000 0.481 3 M N 0.556 120.198 119.600 0.071 0.000 2.288 3 M HA 0.082 4.562 4.480 -0.000 0.000 0.266 3 M C 1.445 177.795 176.300 0.085 0.000 1.072 3 M CA 0.881 56.218 55.300 0.062 0.000 1.132 3 M CB -0.607 32.019 32.600 0.043 0.000 1.386 3 M HN 0.513 nan 8.290 nan 0.000 0.432 4 L N -0.440 120.839 121.223 0.092 0.000 2.093 4 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 4 L C 2.132 179.093 176.870 0.151 0.000 1.085 4 L CA 1.876 56.768 54.840 0.088 0.000 0.755 4 L CB -1.085 41.004 42.059 0.050 0.000 0.904 4 L HN 0.464 nan 8.230 nan 0.000 0.435 5 F N -0.428 119.522 119.950 -0.001 0.000 2.134 5 F HA -0.245 4.282 4.527 -0.000 0.000 0.299 5 F C 2.300 178.097 175.800 -0.005 0.000 1.097 5 F CA 0.889 58.887 58.000 -0.003 0.000 1.264 5 F CB 0.025 39.023 39.000 -0.005 0.000 1.001 5 F HN 0.230 nan 8.300 nan 0.000 0.479 6 A N 0.516 123.452 122.820 0.194 0.000 1.858 6 A HA -0.231 4.089 4.320 -0.000 0.000 0.216 6 A C 2.118 179.751 177.584 0.082 0.000 1.190 6 A CA 1.875 53.947 52.037 0.059 0.000 0.617 6 A CB -0.687 18.323 19.000 0.016 0.000 0.827 6 A HN 0.378 nan 8.150 nan 0.000 0.443 7 K N -0.939 119.516 120.400 0.091 0.000 2.057 7 K HA -0.109 4.211 4.320 -0.000 0.000 0.207 7 K C 2.164 178.814 176.600 0.083 0.000 1.049 7 K CA 1.749 58.083 56.287 0.078 0.000 0.931 7 K CB -0.515 32.025 32.500 0.066 0.000 0.714 7 K HN 0.490 nan 8.250 nan 0.000 0.440 8 T N 1.180 115.797 114.554 0.105 0.000 2.665 8 T HA -0.162 4.187 4.350 -0.000 0.000 0.268 8 T C 1.957 176.717 174.700 0.100 0.000 1.035 8 T CA 1.771 63.925 62.100 0.089 0.000 1.151 8 T CB -0.341 68.570 68.868 0.072 0.000 0.862 8 T HN 0.227 nan 8.240 nan 0.000 0.438 9 V N 0.611 120.615 119.914 0.149 0.000 2.548 9 V HA -0.030 4.090 4.120 -0.000 0.000 0.249 9 V C 2.282 178.398 176.094 0.036 0.000 1.055 9 V CA 1.222 63.584 62.300 0.104 0.000 1.065 9 V CB -0.626 31.274 31.823 0.128 0.000 0.681 9 V HN 0.340 nan 8.190 nan 0.000 0.462 10 V N 0.336 120.266 119.914 0.027 0.000 2.358 10 V HA -0.163 3.957 4.120 -0.000 0.000 0.246 10 V C 2.555 178.681 176.094 0.054 0.000 1.047 10 V CA 2.450 64.752 62.300 0.002 0.000 1.035 10 V CB -0.398 31.438 31.823 0.022 0.000 0.658 10 V HN 0.544 nan 8.190 nan 0.000 0.452 11 L N -0.166 121.097 121.223 0.065 0.000 2.109 11 L HA -0.085 4.255 4.340 -0.000 0.000 0.207 11 L C 2.723 179.616 176.870 0.039 0.000 1.086 11 L CA 1.377 56.253 54.840 0.059 0.000 0.760 11 L CB -0.829 41.255 42.059 0.042 0.000 0.910 11 L HN 0.342 nan 8.230 nan 0.000 0.437 12 A N 0.330 123.169 122.820 0.032 0.000 1.908 12 A HA -0.201 4.118 4.320 -0.000 0.000 0.218 12 A C 2.536 180.132 177.584 0.020 0.000 1.181 12 A CA 1.873 53.923 52.037 0.022 0.000 0.627 12 A CB -0.704 18.311 19.000 0.025 0.000 0.818 12 A HN 0.398 nan 8.150 nan 0.000 0.445 13 A N -0.814 122.016 122.820 0.016 0.000 1.930 13 A HA -0.035 4.285 4.320 -0.000 0.000 0.217 13 A C 2.423 180.028 177.584 0.034 0.000 1.175 13 A CA 1.943 53.984 52.037 0.007 0.000 0.627 13 A CB -0.791 18.190 19.000 -0.033 0.000 0.815 13 A HN 0.442 nan 8.150 nan 0.000 0.443 14 S N -0.134 115.606 115.700 0.067 0.000 2.368 14 S HA -0.066 4.404 4.470 -0.000 0.000 0.225 14 S C 2.316 176.947 174.600 0.053 0.000 1.030 14 S CA 1.189 59.451 58.200 0.104 0.000 0.999 14 S CB -0.452 62.831 63.200 0.139 0.000 0.844 14 S HN 0.798 nan 8.310 nan 0.000 0.459 15 A N 1.108 123.945 122.820 0.027 0.000 1.883 15 A HA -0.076 4.243 4.320 -0.000 0.000 0.217 15 A C 2.345 179.937 177.584 0.014 0.000 1.186 15 A CA 1.682 53.724 52.037 0.008 0.000 0.624 15 A CB -0.977 18.023 19.000 -0.001 0.000 0.822 15 A HN 0.348 nan 8.150 nan 0.000 0.444 16 V N -0.090 119.834 119.914 0.018 0.000 2.343 16 V HA -0.184 3.936 4.120 -0.000 0.000 0.247 16 V C 2.819 178.928 176.094 0.024 0.000 1.051 16 V CA 1.997 64.307 62.300 0.017 0.000 1.036 16 V CB -1.465 30.366 31.823 0.013 0.000 0.654 16 V HN 0.627 nan 8.190 nan 0.000 0.451 17 G N -0.497 108.324 108.800 0.035 0.000 2.418 17 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.217 17 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.217 17 G C 1.775 176.702 174.900 0.045 0.000 1.158 17 G CA 1.090 46.218 45.100 0.047 0.000 0.771 17 G HN 0.606 nan 8.290 nan 0.000 0.545 18 A N 0.940 123.784 122.820 0.041 0.000 1.858 18 A HA 0.148 4.468 4.320 -0.000 0.000 0.216 18 A C 2.744 180.345 177.584 0.028 0.000 1.190 18 A CA 2.167 54.224 52.037 0.033 0.000 0.617 18 A CB -1.190 17.822 19.000 0.020 0.000 0.827 18 A HN 0.551 nan 8.150 nan 0.000 0.443 19 G N -1.205 107.608 108.800 0.022 0.000 2.422 19 G HA2 -0.151 3.808 3.960 -0.000 0.000 0.218 19 G HA3 -0.151 3.808 3.960 -0.000 0.000 0.218 19 G C 1.553 176.466 174.900 0.021 0.000 1.146 19 G CA 1.688 46.799 45.100 0.019 0.000 0.769 19 G HN 0.447 nan 8.290 nan 0.000 0.547 20 T N 1.713 116.281 114.554 0.023 0.000 2.746 20 T HA 0.030 4.379 4.350 -0.000 0.000 0.267 20 T C 2.826 177.543 174.700 0.028 0.000 1.039 20 T CA 1.413 63.527 62.100 0.023 0.000 1.142 20 T CB -0.395 68.487 68.868 0.024 0.000 0.866 20 T HN 0.372 nan 8.240 nan 0.000 0.444 21 A N 1.978 124.818 122.820 0.034 0.000 1.940 21 A HA -0.096 4.224 4.320 -0.000 0.000 0.219 21 A C 2.195 179.802 177.584 0.037 0.000 1.176 21 A CA 1.371 53.433 52.037 0.040 0.000 0.631 21 A CB -0.601 18.428 19.000 0.048 0.000 0.814 21 A HN 0.327 nan 8.150 nan 0.000 0.446 22 M N -0.508 119.111 119.600 0.031 0.000 2.549 22 M HA 0.045 4.524 4.480 -0.000 0.000 0.260 22 M C 1.782 178.095 176.300 0.021 0.000 1.076 22 M CA 0.669 55.985 55.300 0.027 0.000 1.090 22 M CB -1.146 31.468 32.600 0.024 0.000 1.418 22 M HN 0.442 nan 8.290 nan 0.000 0.486 23 I N 0.322 120.904 120.570 0.020 0.000 2.423 23 I HA -0.251 3.919 4.170 -0.000 0.000 0.254 23 I C 2.466 178.592 176.117 0.015 0.000 1.151 23 I CA 0.908 62.218 61.300 0.016 0.000 1.421 23 I CB -0.552 37.458 38.000 0.016 0.000 1.079 23 I HN 0.227 nan 8.210 nan 0.000 0.431 24 A N 1.073 123.904 122.820 0.019 0.000 2.032 24 A HA -0.196 4.124 4.320 -0.000 0.000 0.221 24 A C 2.393 179.980 177.584 0.005 0.000 1.165 24 A CA 1.816 53.863 52.037 0.016 0.000 0.645 24 A CB -1.372 17.644 19.000 0.027 0.000 0.807 24 A HN 0.492 nan 8.150 nan 0.000 0.453 25 G N -0.161 108.642 108.800 0.005 0.000 2.527 25 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.219 25 G HA3 -0.152 3.808 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 0.928 46.027 45.100 -0.001 0.000 0.759 25 G HN 0.555 nan 8.290 nan 0.000 0.556 26 I N 1.119 121.690 120.570 0.003 0.000 2.208 26 I HA -0.126 4.044 4.170 -0.000 0.000 0.245 26 I C 3.044 179.161 176.117 0.001 0.000 1.097 26 I CA 1.051 62.352 61.300 0.003 0.000 1.363 26 I CB -0.425 37.577 38.000 0.004 0.000 1.051 26 I HN 0.238 nan 8.210 nan 0.000 0.413 27 G N 1.557 110.355 108.800 -0.003 0.000 2.453 27 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.215 27 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.215 27 G C -0.518 174.377 174.900 -0.007 0.000 1.201 27 G CA 0.741 45.837 45.100 -0.006 0.000 0.784 27 G HN 0.290 nan 8.290 nan 0.000 0.545 28 P HA -0.067 nan 4.420 nan 0.000 0.216 28 P C 2.109 179.410 177.300 0.001 0.000 1.150 28 P CA 1.762 64.854 63.100 -0.013 0.000 0.843 28 P CB -0.433 31.250 31.700 -0.028 0.000 0.787 29 G N -0.482 108.319 108.800 0.002 0.000 2.418 29 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.217 29 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.217 29 G C 1.603 176.516 174.900 0.021 0.000 1.158 29 G CA 0.809 45.915 45.100 0.010 0.000 0.771 29 G HN 0.159 nan 8.290 nan 0.000 0.545 30 V N 1.407 121.332 119.914 0.020 0.000 2.244 30 V HA -0.033 4.086 4.120 -0.000 0.000 0.244 30 V C 3.143 179.269 176.094 0.053 0.000 1.042 30 V CA 2.126 64.445 62.300 0.030 0.000 1.006 30 V CB -1.143 30.687 31.823 0.013 0.000 0.641 30 V HN 0.427 nan 8.190 nan 0.000 0.446 31 G N -1.152 107.670 108.800 0.036 0.000 2.402 31 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.216 31 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.216 31 G C 1.505 176.465 174.900 0.100 0.000 1.162 31 G CA 0.724 45.856 45.100 0.053 0.000 0.777 31 G HN 0.557 nan 8.290 nan 0.000 0.539 32 Q N 0.008 119.844 119.800 0.060 0.000 2.167 32 Q HA 0.016 4.356 4.340 -0.000 0.000 0.202 32 Q C 2.786 178.819 176.000 0.055 0.000 0.970 32 Q CA 0.901 56.734 55.803 0.050 0.000 0.855 32 Q CB -0.234 28.517 28.738 0.021 0.000 0.911 32 Q HN 0.459 nan 8.270 nan 0.000 0.438 33 G N 0.032 108.870 108.800 0.062 0.000 2.408 33 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.217 33 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.217 33 G C 1.152 176.090 174.900 0.063 0.000 1.150 33 G CA 0.540 45.670 45.100 0.050 0.000 0.776 33 G HN 0.362 nan 8.290 nan 0.000 0.542 34 Y N 2.044 122.341 120.300 -0.005 0.000 2.097 34 Y HA -0.089 4.461 4.550 -0.000 0.000 0.282 34 Y C 2.942 178.839 175.900 -0.004 0.000 1.152 34 Y CA 1.851 59.949 58.100 -0.004 0.000 1.136 34 Y CB -0.455 38.002 38.460 -0.004 0.000 0.975 34 Y HN 0.240 nan 8.280 nan 0.000 0.498 35 A N 0.591 123.457 122.820 0.076 0.000 1.940 35 A HA -0.188 4.131 4.320 -0.000 0.000 0.219 35 A C 2.406 179.936 177.584 -0.091 0.000 1.176 35 A CA 2.112 54.139 52.037 -0.016 0.000 0.631 35 A CB -1.569 17.470 19.000 0.065 0.000 0.814 35 A HN 0.674 nan 8.150 nan 0.000 0.446 36 A N -0.576 122.208 122.820 -0.060 0.000 1.902 36 A HA 0.140 4.460 4.320 -0.000 0.000 0.217 36 A C 2.410 179.935 177.584 -0.098 0.000 1.181 36 A CA 1.887 53.888 52.037 -0.060 0.000 0.623 36 A CB -1.340 17.641 19.000 -0.031 0.000 0.818 36 A HN 0.727 nan 8.150 nan 0.000 0.443 37 G N -0.095 108.618 108.800 -0.144 0.000 2.418 37 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.217 37 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.217 37 G C 1.575 176.354 174.900 -0.202 0.000 1.158 37 G CA 1.053 46.054 45.100 -0.165 0.000 0.771 37 G HN 0.404 nan 8.290 nan 0.000 0.545 38 K N 1.123 121.336 120.400 -0.312 0.000 2.097 38 K HA 0.056 4.376 4.320 -0.000 0.000 0.206 38 K C 2.814 179.334 176.600 -0.133 0.000 1.049 38 K CA 1.163 57.301 56.287 -0.249 0.000 0.933 38 K CB -0.882 31.432 32.500 -0.310 0.000 0.717 38 K HN 0.277 nan 8.250 nan 0.000 0.442 39 A N 1.142 123.896 122.820 -0.110 0.000 1.902 39 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 39 A C 2.553 180.104 177.584 -0.056 0.000 1.181 39 A CA 1.559 53.557 52.037 -0.065 0.000 0.623 39 A CB -0.663 18.307 19.000 -0.051 0.000 0.818 39 A HN 0.053 nan 8.150 nan 0.000 0.443 40 V N 0.003 119.880 119.914 -0.063 0.000 2.261 40 V HA -0.291 3.829 4.120 -0.000 0.000 0.246 40 V C 2.565 178.632 176.094 -0.045 0.000 1.047 40 V CA 2.401 64.671 62.300 -0.049 0.000 1.015 40 V CB -0.721 31.073 31.823 -0.049 0.000 0.642 40 V HN 0.810 nan 8.190 nan 0.000 0.446 41 E N 0.108 120.274 120.200 -0.058 0.000 2.070 41 E HA -0.239 4.111 4.350 -0.000 0.000 0.197 41 E C 2.254 178.830 176.600 -0.039 0.000 1.004 41 E CA 1.930 58.301 56.400 -0.049 0.000 0.805 41 E CB -0.140 29.522 29.700 -0.063 0.000 0.744 41 E HN 0.599 nan 8.360 nan 0.000 0.451 42 S N 0.110 115.785 115.700 -0.042 0.000 2.387 42 S HA -0.125 4.345 4.470 -0.000 0.000 0.226 42 S C 2.116 176.702 174.600 -0.024 0.000 1.026 42 S CA 1.146 59.327 58.200 -0.031 0.000 0.972 42 S CB -0.088 63.093 63.200 -0.031 0.000 0.814 42 S HN 0.412 nan 8.310 nan 0.000 0.477 43 V N 0.648 120.547 119.914 -0.025 0.000 2.626 43 V HA 0.023 4.143 4.120 -0.000 0.000 0.252 43 V C 2.369 178.453 176.094 -0.017 0.000 1.067 43 V CA 1.195 63.483 62.300 -0.019 0.000 1.081 43 V CB -1.555 30.256 31.823 -0.018 0.000 0.686 43 V HN 0.410 nan 8.190 nan 0.000 0.468 44 A N 0.836 123.645 122.820 -0.019 0.000 1.873 44 A HA -0.172 4.148 4.320 -0.000 0.000 0.215 44 A C 2.528 180.104 177.584 -0.014 0.000 1.186 44 A CA 2.023 54.051 52.037 -0.016 0.000 0.616 44 A CB -0.608 18.382 19.000 -0.018 0.000 0.823 44 A HN 0.508 nan 8.150 nan 0.000 0.442 45 R N -0.747 119.744 120.500 -0.015 0.000 2.090 45 R HA -0.029 4.310 4.340 -0.000 0.000 0.228 45 R C 0.146 176.439 176.300 -0.010 0.000 1.110 45 R CA 1.380 57.473 56.100 -0.012 0.000 0.973 45 R CB -0.033 30.259 30.300 -0.013 0.000 0.869 45 R HN 0.612 nan 8.270 nan 0.000 0.440 46 Q N -0.297 119.496 119.800 -0.011 0.000 3.230 46 Q HA 0.214 4.554 4.340 -0.000 0.000 0.303 46 Q C -2.184 173.811 176.000 -0.009 0.000 0.884 46 Q CA -1.536 54.261 55.803 -0.009 0.000 0.859 46 Q CB 2.114 30.847 28.738 -0.009 0.000 1.432 46 Q HN 0.231 nan 8.270 nan 0.000 0.403 47 P HA -0.161 nan 4.420 nan 0.000 0.226 47 P C 0.204 177.500 177.300 -0.007 0.000 1.153 47 P CA 1.032 64.126 63.100 -0.009 0.000 0.777 47 P CB 0.469 32.164 31.700 -0.008 0.000 0.794 48 E N 0.653 120.849 120.200 -0.006 0.000 2.347 48 E HA 0.001 4.351 4.350 -0.000 0.000 0.196 48 E C 1.838 178.435 176.600 -0.005 0.000 1.008 48 E CA 1.046 57.443 56.400 -0.005 0.000 0.852 48 E CB -1.075 28.622 29.700 -0.004 0.000 0.783 48 E HN 0.234 nan 8.360 nan 0.000 0.505 49 A N 0.793 123.609 122.820 -0.006 0.000 2.345 49 A HA 0.132 4.451 4.320 -0.000 0.000 0.225 49 A C 1.742 179.321 177.584 -0.007 0.000 1.243 49 A CA -0.021 52.012 52.037 -0.006 0.000 0.875 49 A CB -0.281 18.715 19.000 -0.007 0.000 0.929 49 A HN 0.104 nan 8.150 nan 0.000 0.502 50 K N 0.334 120.729 120.400 -0.008 0.000 2.074 50 K HA -0.169 4.151 4.320 -0.000 0.000 0.209 50 K C 2.000 178.596 176.600 -0.008 0.000 1.048 50 K CA 1.714 57.995 56.287 -0.009 0.000 0.926 50 K CB -0.481 32.014 32.500 -0.008 0.000 0.713 50 K HN 0.409 nan 8.250 nan 0.000 0.444 51 G N 1.231 110.027 108.800 -0.006 0.000 2.545 51 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.217 51 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.217 51 G C 1.090 175.987 174.900 -0.005 0.000 1.218 51 G CA 1.335 46.432 45.100 -0.005 0.000 0.787 51 G HN 0.367 nan 8.290 nan 0.000 0.571 52 D N 0.354 120.751 120.400 -0.004 0.000 2.218 52 D HA -0.037 4.603 4.640 -0.000 0.000 0.204 52 D C 2.522 178.819 176.300 -0.005 0.000 0.976 52 D CA 0.323 54.321 54.000 -0.003 0.000 0.853 52 D CB -0.059 40.740 40.800 -0.002 0.000 0.939 52 D HN 0.388 nan 8.370 nan 0.000 0.481 53 I N 0.559 121.124 120.570 -0.007 0.000 2.142 53 I HA -0.239 3.931 4.170 -0.000 0.000 0.240 53 I C 2.422 178.532 176.117 -0.011 0.000 1.078 53 I CA 0.895 62.188 61.300 -0.011 0.000 1.343 53 I CB -0.067 37.924 38.000 -0.015 0.000 1.046 53 I HN -0.067 nan 8.210 nan 0.000 0.405 54 I N 0.225 120.789 120.570 -0.010 0.000 2.252 54 I HA -0.264 3.905 4.170 -0.000 0.000 0.245 54 I C 2.758 178.871 176.117 -0.006 0.000 1.102 54 I CA 1.552 62.847 61.300 -0.009 0.000 1.385 54 I CB -0.274 37.721 38.000 -0.009 0.000 1.064 54 I HN 0.327 nan 8.210 nan 0.000 0.414 55 S N -0.290 115.407 115.700 -0.005 0.000 2.368 55 S HA -0.169 4.301 4.470 -0.000 0.000 0.224 55 S C 1.986 176.586 174.600 -0.001 0.000 1.029 55 S CA 1.749 59.947 58.200 -0.002 0.000 0.988 55 S CB -0.841 62.358 63.200 -0.002 0.000 0.838 55 S HN 0.343 nan 8.310 nan 0.000 0.462 56 T N 2.297 116.851 114.554 -0.001 0.000 2.777 56 T HA 0.027 4.376 4.350 -0.000 0.000 0.266 56 T C 1.731 176.433 174.700 0.003 0.000 1.040 56 T CA 1.490 63.591 62.100 0.002 0.000 1.141 56 T CB -0.420 68.449 68.868 0.003 0.000 0.868 56 T HN 0.460 nan 8.240 nan 0.000 0.444 57 M N 0.920 120.519 119.600 -0.001 0.000 2.080 57 M HA -0.123 4.357 4.480 -0.000 0.000 0.260 57 M C 2.172 178.472 176.300 0.001 0.000 1.068 57 M CA 1.686 56.985 55.300 -0.002 0.000 1.109 57 M CB -0.316 32.278 32.600 -0.010 0.000 1.342 57 M HN 0.087 nan 8.290 nan 0.000 0.405 58 V N 0.796 120.709 119.914 -0.001 0.000 2.358 58 V HA -0.288 3.832 4.120 -0.000 0.000 0.246 58 V C 2.428 178.522 176.094 -0.000 0.000 1.047 58 V CA 1.643 63.942 62.300 -0.002 0.000 1.035 58 V CB -0.727 31.094 31.823 -0.003 0.000 0.658 58 V HN 0.568 nan 8.190 nan 0.000 0.452 59 L N 0.288 121.512 121.223 0.001 0.000 2.017 59 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 59 L C 2.410 179.283 176.870 0.004 0.000 1.073 59 L CA 2.273 57.115 54.840 0.003 0.000 0.745 59 L CB -0.941 41.121 42.059 0.004 0.000 0.894 59 L HN 0.457 nan 8.230 nan 0.000 0.432 60 G N -1.446 107.359 108.800 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 1.406 176.313 174.900 0.011 0.000 1.150 60 G CA 0.298 45.406 45.100 0.014 0.000 0.776 60 G HN 0.445 nan 8.290 nan 0.000 0.542 61 Q N 0.080 119.886 119.800 0.009 0.000 2.119 61 Q HA 0.003 4.343 4.340 -0.000 0.000 0.201 61 Q C 3.036 179.031 176.000 -0.008 0.000 0.972 61 Q CA 1.090 56.896 55.803 0.005 0.000 0.847 61 Q CB -0.238 28.503 28.738 0.004 0.000 0.903 61 Q HN 0.472 nan 8.270 nan 0.000 0.433 62 A N 0.361 123.175 122.820 -0.009 0.000 1.883 62 A HA -0.177 4.142 4.320 -0.000 0.000 0.217 62 A C 2.317 179.885 177.584 -0.027 0.000 1.186 62 A CA 1.592 53.618 52.037 -0.017 0.000 0.624 62 A CB -0.845 18.149 19.000 -0.010 0.000 0.822 62 A HN 0.227 nan 8.150 nan 0.000 0.444 63 V N -0.153 119.750 119.914 -0.017 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 1.977 64.265 62.300 -0.020 0.000 1.038 63 V CB -1.244 30.577 31.823 -0.003 0.000 0.651 63 V HN 0.622 nan 8.190 nan 0.000 0.450 64 A N -0.338 122.465 122.820 -0.029 0.000 2.125 64 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 64 A C 2.133 179.679 177.584 -0.063 0.000 1.156 64 A CA 1.755 53.771 52.037 -0.035 0.000 0.671 64 A CB -0.425 18.569 19.000 -0.011 0.000 0.794 64 A HN 0.577 nan 8.150 nan 0.000 0.459 65 E N 0.595 120.751 120.200 -0.074 0.000 2.216 65 E HA -0.107 4.242 4.350 -0.000 0.000 0.192 65 E C 2.106 178.598 176.600 -0.181 0.000 0.988 65 E CA 1.231 57.574 56.400 -0.095 0.000 0.834 65 E CB -0.295 29.362 29.700 -0.071 0.000 0.772 65 E HN 0.672 nan 8.360 nan 0.000 0.479 66 S N -0.689 114.863 115.700 -0.247 0.000 2.374 66 S HA -0.249 4.220 4.470 -0.000 0.000 0.227 66 S C 2.171 176.210 174.600 -0.934 0.000 1.037 66 S CA 1.871 59.768 58.200 -0.505 0.000 1.024 66 S CB -1.337 61.611 63.200 -0.421 0.000 0.861 66 S HN 0.446 nan 8.310 nan 0.000 0.456 67 T N -1.518 112.681 114.554 -0.591 0.000 2.995 67 T HA 0.205 4.554 4.350 -0.000 0.000 0.269 67 T C 1.957 176.542 174.700 -0.192 0.000 1.091 67 T CA 0.935 62.793 62.100 -0.404 0.000 1.128 67 T CB -0.995 67.819 68.868 -0.090 0.000 0.891 67 T HN 0.483 nan 8.240 nan 0.000 0.492 68 G N 1.851 110.551 108.800 -0.168 0.000 2.408 68 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.217 68 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.217 68 G C 1.461 176.321 174.900 -0.067 0.000 1.150 68 G CA 0.568 45.620 45.100 -0.081 0.000 0.776 68 G HN 0.445 nan 8.290 nan 0.000 0.542 69 I N 0.343 120.834 120.570 -0.132 0.000 2.252 69 I HA -0.084 4.086 4.170 -0.000 0.000 0.245 69 I C 2.534 178.688 176.117 0.062 0.000 1.102 69 I CA 0.681 61.946 61.300 -0.058 0.000 1.385 69 I CB -1.233 36.716 38.000 -0.085 0.000 1.064 69 I HN 0.147 nan 8.210 nan 0.000 0.414 70 Y N 1.291 121.597 120.300 0.011 0.000 2.145 70 Y HA -0.155 4.395 4.550 -0.000 0.000 0.286 70 Y C 3.014 178.922 175.900 0.013 0.000 1.145 70 Y CA 0.832 58.938 58.100 0.010 0.000 1.148 70 Y CB -1.539 36.926 38.460 0.009 0.000 0.981 70 Y HN 0.099 nan 8.280 nan 0.000 0.507 71 S N 0.135 115.934 115.700 0.165 0.000 2.359 71 S HA -0.177 4.292 4.470 -0.000 0.000 0.224 71 S C 2.133 176.780 174.600 0.079 0.000 1.035 71 S CA 1.342 59.602 58.200 0.100 0.000 1.018 71 S CB -0.783 62.456 63.200 0.065 0.000 0.876 71 S HN 0.375 nan 8.310 nan 0.000 0.448 72 L N 1.776 123.040 121.223 0.067 0.000 2.079 72 L HA -0.056 4.284 4.340 -0.000 0.000 0.210 72 L C 2.121 179.033 176.870 0.070 0.000 1.081 72 L CA 1.568 56.443 54.840 0.059 0.000 0.752 72 L CB -0.626 41.459 42.059 0.043 0.000 0.896 72 L HN 0.130 nan 8.230 nan 0.000 0.433 73 V N -0.366 119.598 119.914 0.084 0.000 2.358 73 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 73 V C 2.505 178.636 176.094 0.062 0.000 1.047 73 V CA 1.526 63.872 62.300 0.076 0.000 1.035 73 V CB -0.524 31.351 31.823 0.087 0.000 0.658 73 V HN 0.364 nan 8.190 nan 0.000 0.452 74 I N 0.705 121.312 120.570 0.063 0.000 2.226 74 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 74 I C 2.711 178.854 176.117 0.043 0.000 1.100 74 I CA 1.999 63.325 61.300 0.044 0.000 1.374 74 I CB -1.659 36.370 38.000 0.049 0.000 1.057 74 I HN 0.310 nan 8.210 nan 0.000 0.413 75 A N 0.787 123.639 122.820 0.053 0.000 1.902 75 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 75 A C 2.387 180.005 177.584 0.056 0.000 1.181 75 A CA 1.352 53.418 52.037 0.048 0.000 0.623 75 A CB -0.831 18.198 19.000 0.049 0.000 0.818 75 A HN 0.419 nan 8.150 nan 0.000 0.443 76 L N -0.833 120.443 121.223 0.090 0.000 2.217 76 L HA -0.083 4.257 4.340 -0.000 0.000 0.211 76 L C 2.378 179.336 176.870 0.148 0.000 1.107 76 L CA 0.626 55.566 54.840 0.167 0.000 0.783 76 L CB -0.390 41.772 42.059 0.172 0.000 0.919 76 L HN 0.374 nan 8.230 nan 0.000 0.442 77 I N -0.222 120.391 120.570 0.071 0.000 2.163 77 I HA -0.314 3.855 4.170 -0.000 0.000 0.240 77 I C 2.379 178.494 176.117 -0.003 0.000 1.081 77 I CA 1.397 62.714 61.300 0.027 0.000 1.353 77 I CB -0.171 37.820 38.000 -0.015 0.000 1.054 77 I HN 0.176 nan 8.210 nan 0.000 0.407 78 L N 0.109 121.325 121.223 -0.010 0.000 2.079 78 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 78 L C 2.390 179.239 176.870 -0.035 0.000 1.081 78 L CA 1.359 56.190 54.840 -0.014 0.000 0.752 78 L CB -0.474 41.601 42.059 0.027 0.000 0.896 78 L HN 0.301 nan 8.230 nan 0.000 0.433 79 L N -2.550 118.628 121.223 -0.076 0.000 2.162 79 L HA -0.114 4.226 4.340 -0.000 0.000 0.205 79 L C 1.769 178.438 176.870 -0.335 0.000 1.086 79 L CA 1.157 55.845 54.840 -0.253 0.000 0.778 79 L CB -0.249 41.551 42.059 -0.431 0.000 0.928 79 L HN 0.219 nan 8.230 nan 0.000 0.446 80 Y N -1.141 119.159 120.300 -0.001 0.000 2.423 80 Y HA 0.406 4.956 4.550 -0.000 0.000 0.257 80 Y C 1.101 176.993 175.900 -0.012 0.000 1.087 80 Y CA -0.046 58.052 58.100 -0.004 0.000 1.258 80 Y CB 0.818 39.277 38.460 -0.002 0.000 1.237 80 Y HN -0.014 nan 8.280 nan 0.000 0.517 81 A N 0.623 123.508 122.820 0.109 0.000 3.308 81 A HA 0.174 4.494 4.320 -0.000 0.000 0.275 81 A C -0.760 176.811 177.584 -0.022 0.000 0.950 81 A CA -0.526 51.536 52.037 0.041 0.000 0.987 81 A CB -0.388 18.630 19.000 0.031 0.000 1.146 81 A HN 0.182 nan 8.150 nan 0.000 0.488 82 N N 2.105 120.790 118.700 -0.026 0.000 2.438 82 N HA 0.089 4.829 4.740 -0.000 0.000 0.267 82 N C -1.536 173.897 175.510 -0.129 0.000 1.222 82 N CA -0.683 52.322 53.050 -0.075 0.000 0.930 82 N CB 1.311 39.791 38.487 -0.012 0.000 1.083 82 N HN 0.246 nan 8.380 nan 0.000 0.476 83 P HA 0.033 nan 4.420 nan 0.000 0.240 83 P C 0.777 177.926 177.300 -0.252 0.000 1.190 83 P CA 0.698 63.606 63.100 -0.320 0.000 0.781 83 P CB 0.089 31.505 31.700 -0.474 0.000 0.931 84 F N 0.450 120.403 119.950 0.006 0.000 2.317 84 F HA -0.074 4.453 4.527 -0.000 0.000 0.293 84 F C 2.486 178.289 175.800 0.005 0.000 1.085 84 F CA 0.458 58.460 58.000 0.004 0.000 1.390 84 F CB -0.858 38.144 39.000 0.003 0.000 1.077 84 F HN -0.290 nan 8.300 nan 0.000 0.517 85 V N -1.270 118.750 119.914 0.176 0.000 2.469 85 V HA -0.156 3.964 4.120 -0.000 0.000 0.251 85 V C 2.105 178.244 176.094 0.075 0.000 1.064 85 V CA 2.125 64.490 62.300 0.108 0.000 1.066 85 V CB -1.755 30.112 31.823 0.074 0.000 0.667 85 V HN 0.331 nan 8.190 nan 0.000 0.461 86 G N -0.060 108.776 108.800 0.059 0.000 2.511 86 G HA2 0.043 4.003 3.960 -0.000 0.000 0.217 86 G HA3 0.043 4.003 3.960 -0.000 0.000 0.217 86 G C 1.438 176.366 174.900 0.047 0.000 1.133 86 G CA 0.524 45.648 45.100 0.040 0.000 0.792 86 G HN 0.542 nan 8.290 nan 0.000 0.539 87 L N 0.247 121.513 121.223 0.072 0.000 2.552 87 L HA 0.249 4.589 4.340 -0.000 0.000 0.227 87 L C 0.686 177.589 176.870 0.055 0.000 1.146 87 L CA -0.100 54.782 54.840 0.071 0.000 0.858 87 L CB -0.190 41.937 42.059 0.113 0.000 0.969 87 L HN 0.099 nan 8.230 nan 0.000 0.451 88 L N 0.546 121.802 121.223 0.055 0.000 2.319 88 L HA 0.399 4.738 4.340 -0.000 0.000 0.280 88 L C 1.043 177.928 176.870 0.026 0.000 1.099 88 L CA 0.010 54.872 54.840 0.037 0.000 0.828 88 L CB 0.504 42.587 42.059 0.041 0.000 1.150 88 L HN 0.238 nan 8.230 nan 0.000 0.442 89 G N 0.000 108.809 108.800 0.015 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 45.107 45.100 0.011 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925