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_L 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 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.249 55.300 -0.085 0.000 0.988 1 M CB 0.000 32.481 32.600 -0.198 0.000 1.302 2 D N 2.233 122.672 120.400 0.065 0.000 2.383 2 D HA 0.274 4.914 4.640 -0.000 0.000 0.248 2 D C 0.535 176.890 176.300 0.092 0.000 1.170 2 D CA -0.484 53.564 54.000 0.079 0.000 0.977 2 D CB 0.779 41.636 40.800 0.095 0.000 1.120 2 D HN 0.691 nan 8.370 nan 0.000 0.481 3 M N 0.576 120.218 119.600 0.071 0.000 2.288 3 M HA 0.082 4.562 4.480 -0.000 0.000 0.266 3 M C 1.422 177.774 176.300 0.086 0.000 1.072 3 M CA 0.903 56.241 55.300 0.062 0.000 1.132 3 M CB -0.619 32.007 32.600 0.043 0.000 1.386 3 M HN 0.513 nan 8.290 nan 0.000 0.432 4 L N -0.437 120.841 121.223 0.093 0.000 2.093 4 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 4 L C 2.136 179.092 176.870 0.144 0.000 1.085 4 L CA 1.865 56.757 54.840 0.086 0.000 0.755 4 L CB -1.096 40.993 42.059 0.049 0.000 0.904 4 L HN 0.464 nan 8.230 nan 0.000 0.435 5 F N -0.394 119.555 119.950 -0.001 0.000 2.134 5 F HA -0.243 4.283 4.527 -0.000 0.000 0.299 5 F C 2.309 178.106 175.800 -0.005 0.000 1.097 5 F CA 0.968 58.966 58.000 -0.004 0.000 1.264 5 F CB 0.005 39.002 39.000 -0.005 0.000 1.001 5 F HN 0.217 nan 8.300 nan 0.000 0.479 6 A N 0.541 123.489 122.820 0.214 0.000 1.865 6 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 6 A C 2.121 179.761 177.584 0.093 0.000 1.191 6 A CA 1.954 54.038 52.037 0.077 0.000 0.623 6 A CB -0.706 18.309 19.000 0.025 0.000 0.826 6 A HN 0.395 nan 8.150 nan 0.000 0.444 7 K N -0.982 119.475 120.400 0.095 0.000 2.057 7 K HA -0.107 4.213 4.320 -0.000 0.000 0.207 7 K C 2.167 178.816 176.600 0.081 0.000 1.049 7 K CA 1.732 58.066 56.287 0.078 0.000 0.931 7 K CB -0.522 32.017 32.500 0.065 0.000 0.714 7 K HN 0.485 nan 8.250 nan 0.000 0.440 8 T N 1.195 115.808 114.554 0.098 0.000 2.635 8 T HA -0.163 4.187 4.350 -0.000 0.000 0.267 8 T C 1.955 176.708 174.700 0.089 0.000 1.040 8 T CA 1.776 63.922 62.100 0.076 0.000 1.156 8 T CB -0.337 68.559 68.868 0.047 0.000 0.863 8 T HN 0.222 nan 8.240 nan 0.000 0.430 9 V N 0.678 120.679 119.914 0.145 0.000 2.548 9 V HA -0.036 4.083 4.120 -0.000 0.000 0.249 9 V C 2.285 178.401 176.094 0.037 0.000 1.055 9 V CA 1.253 63.617 62.300 0.106 0.000 1.065 9 V CB -0.612 31.302 31.823 0.152 0.000 0.681 9 V HN 0.345 nan 8.190 nan 0.000 0.462 10 V N 0.336 120.267 119.914 0.028 0.000 2.358 10 V HA -0.167 3.953 4.120 -0.000 0.000 0.246 10 V C 2.555 178.675 176.094 0.043 0.000 1.047 10 V CA 2.441 64.740 62.300 -0.003 0.000 1.035 10 V CB -0.413 31.422 31.823 0.020 0.000 0.658 10 V HN 0.540 nan 8.190 nan 0.000 0.452 11 L N -0.160 121.098 121.223 0.058 0.000 2.109 11 L HA -0.087 4.253 4.340 -0.000 0.000 0.207 11 L C 2.727 179.616 176.870 0.032 0.000 1.086 11 L CA 1.375 56.246 54.840 0.053 0.000 0.760 11 L CB -0.826 41.256 42.059 0.038 0.000 0.910 11 L HN 0.346 nan 8.230 nan 0.000 0.437 12 A N 0.326 123.162 122.820 0.026 0.000 1.908 12 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 12 A C 2.535 180.127 177.584 0.014 0.000 1.181 12 A CA 1.862 53.909 52.037 0.017 0.000 0.627 12 A CB -0.690 18.321 19.000 0.018 0.000 0.818 12 A HN 0.400 nan 8.150 nan 0.000 0.445 13 A N -0.749 122.077 122.820 0.010 0.000 1.930 13 A HA -0.037 4.283 4.320 -0.000 0.000 0.217 13 A C 2.422 180.021 177.584 0.024 0.000 1.175 13 A CA 1.950 53.987 52.037 -0.000 0.000 0.627 13 A CB -0.799 18.178 19.000 -0.039 0.000 0.815 13 A HN 0.446 nan 8.150 nan 0.000 0.443 14 S N -0.058 115.674 115.700 0.054 0.000 2.368 14 S HA -0.079 4.391 4.470 -0.000 0.000 0.225 14 S C 2.318 176.946 174.600 0.046 0.000 1.030 14 S CA 1.221 59.476 58.200 0.091 0.000 0.999 14 S CB -0.475 62.802 63.200 0.128 0.000 0.844 14 S HN 0.803 nan 8.310 nan 0.000 0.459 15 A N 1.129 123.962 122.820 0.022 0.000 1.883 15 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 15 A C 2.349 179.939 177.584 0.010 0.000 1.186 15 A CA 1.688 53.727 52.037 0.004 0.000 0.624 15 A CB -0.960 18.037 19.000 -0.005 0.000 0.822 15 A HN 0.350 nan 8.150 nan 0.000 0.444 16 V N -0.101 119.821 119.914 0.013 0.000 2.343 16 V HA -0.173 3.947 4.120 -0.000 0.000 0.247 16 V C 2.819 178.926 176.094 0.020 0.000 1.051 16 V CA 1.955 64.263 62.300 0.013 0.000 1.036 16 V CB -1.484 30.345 31.823 0.010 0.000 0.654 16 V HN 0.621 nan 8.190 nan 0.000 0.451 17 G N -0.428 108.390 108.800 0.030 0.000 2.418 17 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.217 17 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.217 17 G C 1.775 176.699 174.900 0.041 0.000 1.158 17 G CA 1.097 46.222 45.100 0.042 0.000 0.771 17 G HN 0.603 nan 8.290 nan 0.000 0.545 18 A N 0.939 123.780 122.820 0.036 0.000 1.858 18 A HA 0.149 4.469 4.320 -0.000 0.000 0.216 18 A C 2.745 180.344 177.584 0.025 0.000 1.190 18 A CA 2.168 54.223 52.037 0.030 0.000 0.617 18 A CB -1.192 17.817 19.000 0.014 0.000 0.827 18 A HN 0.552 nan 8.150 nan 0.000 0.443 19 G N -1.257 107.554 108.800 0.019 0.000 2.422 19 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.218 19 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.218 19 G C 1.554 176.465 174.900 0.019 0.000 1.146 19 G CA 1.676 46.786 45.100 0.016 0.000 0.769 19 G HN 0.442 nan 8.290 nan 0.000 0.547 20 T N 1.673 116.239 114.554 0.021 0.000 2.746 20 T HA 0.022 4.372 4.350 -0.000 0.000 0.267 20 T C 2.826 177.542 174.700 0.026 0.000 1.039 20 T CA 1.431 63.544 62.100 0.021 0.000 1.142 20 T CB -0.384 68.496 68.868 0.021 0.000 0.866 20 T HN 0.372 nan 8.240 nan 0.000 0.444 21 A N 1.923 124.762 122.820 0.032 0.000 1.940 21 A HA -0.087 4.233 4.320 -0.000 0.000 0.219 21 A C 2.198 179.804 177.584 0.036 0.000 1.176 21 A CA 1.338 53.398 52.037 0.039 0.000 0.631 21 A CB -0.583 18.445 19.000 0.047 0.000 0.814 21 A HN 0.335 nan 8.150 nan 0.000 0.446 22 M N -0.526 119.092 119.600 0.030 0.000 2.549 22 M HA 0.041 4.521 4.480 -0.000 0.000 0.260 22 M C 1.784 178.095 176.300 0.019 0.000 1.076 22 M CA 0.707 56.022 55.300 0.025 0.000 1.090 22 M CB -1.117 31.497 32.600 0.023 0.000 1.418 22 M HN 0.438 nan 8.290 nan 0.000 0.486 23 I N 0.367 120.948 120.570 0.019 0.000 2.454 23 I HA -0.248 3.922 4.170 -0.000 0.000 0.254 23 I C 2.471 178.596 176.117 0.014 0.000 1.156 23 I CA 0.895 62.204 61.300 0.015 0.000 1.433 23 I CB -0.519 37.490 38.000 0.015 0.000 1.082 23 I HN 0.227 nan 8.210 nan 0.000 0.432 24 A N 1.022 123.853 122.820 0.018 0.000 2.032 24 A HA -0.188 4.131 4.320 -0.000 0.000 0.221 24 A C 2.382 179.968 177.584 0.003 0.000 1.165 24 A CA 1.784 53.829 52.037 0.014 0.000 0.645 24 A CB -1.342 17.672 19.000 0.024 0.000 0.807 24 A HN 0.490 nan 8.150 nan 0.000 0.453 25 G N -0.191 108.611 108.800 0.004 0.000 2.527 25 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.219 25 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.219 25 G C 1.343 176.242 174.900 -0.002 0.000 1.117 25 G CA 0.908 46.006 45.100 -0.002 0.000 0.759 25 G HN 0.550 nan 8.290 nan 0.000 0.556 26 I N 1.115 121.686 120.570 0.001 0.000 2.226 26 I HA -0.122 4.048 4.170 -0.000 0.000 0.245 26 I C 3.044 179.160 176.117 -0.001 0.000 1.100 26 I CA 1.048 62.349 61.300 0.002 0.000 1.374 26 I CB -0.405 37.597 38.000 0.003 0.000 1.057 26 I HN 0.239 nan 8.210 nan 0.000 0.413 27 G N 1.542 110.339 108.800 -0.004 0.000 2.453 27 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.215 27 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.215 27 G C -0.517 174.378 174.900 -0.009 0.000 1.201 27 G CA 0.745 45.841 45.100 -0.008 0.000 0.784 27 G HN 0.286 nan 8.290 nan 0.000 0.545 28 P HA -0.079 nan 4.420 nan 0.000 0.216 28 P C 2.111 179.411 177.300 -0.000 0.000 1.150 28 P CA 1.801 64.892 63.100 -0.014 0.000 0.843 28 P CB -0.456 31.227 31.700 -0.028 0.000 0.787 29 G N -0.526 108.275 108.800 0.001 0.000 2.418 29 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.217 29 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.217 29 G C 1.609 176.521 174.900 0.020 0.000 1.158 29 G CA 0.795 45.901 45.100 0.009 0.000 0.771 29 G HN 0.162 nan 8.290 nan 0.000 0.545 30 V N 1.413 121.338 119.914 0.018 0.000 2.244 30 V HA -0.034 4.086 4.120 -0.000 0.000 0.244 30 V C 3.144 179.268 176.094 0.050 0.000 1.042 30 V CA 2.124 64.440 62.300 0.028 0.000 1.006 30 V CB -1.142 30.687 31.823 0.010 0.000 0.641 30 V HN 0.426 nan 8.190 nan 0.000 0.446 31 G N -1.122 107.699 108.800 0.035 0.000 2.418 31 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.217 31 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.217 31 G C 1.499 176.457 174.900 0.097 0.000 1.158 31 G CA 0.720 45.852 45.100 0.054 0.000 0.771 31 G HN 0.560 nan 8.290 nan 0.000 0.545 32 Q N 0.035 119.870 119.800 0.057 0.000 2.167 32 Q HA 0.012 4.351 4.340 -0.000 0.000 0.202 32 Q C 2.791 178.822 176.000 0.051 0.000 0.970 32 Q CA 0.873 56.705 55.803 0.047 0.000 0.855 32 Q CB -0.233 28.517 28.738 0.020 0.000 0.911 32 Q HN 0.461 nan 8.270 nan 0.000 0.438 33 G N 0.125 108.960 108.800 0.059 0.000 2.408 33 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.217 33 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.217 33 G C 1.164 176.102 174.900 0.064 0.000 1.150 33 G CA 0.563 45.692 45.100 0.048 0.000 0.776 33 G HN 0.363 nan 8.290 nan 0.000 0.542 34 Y N 2.041 122.337 120.300 -0.005 0.000 2.097 34 Y HA -0.077 4.473 4.550 -0.000 0.000 0.282 34 Y C 2.944 178.841 175.900 -0.004 0.000 1.152 34 Y CA 1.814 59.911 58.100 -0.004 0.000 1.136 34 Y CB -0.462 37.995 38.460 -0.004 0.000 0.975 34 Y HN 0.241 nan 8.280 nan 0.000 0.498 35 A N 0.620 123.474 122.820 0.056 0.000 1.940 35 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 35 A C 2.408 179.934 177.584 -0.096 0.000 1.176 35 A CA 2.152 54.168 52.037 -0.035 0.000 0.631 35 A CB -1.577 17.451 19.000 0.046 0.000 0.814 35 A HN 0.675 nan 8.150 nan 0.000 0.446 36 A N -0.616 122.167 122.820 -0.061 0.000 1.933 36 A HA 0.146 4.466 4.320 -0.000 0.000 0.218 36 A C 2.402 179.929 177.584 -0.094 0.000 1.175 36 A CA 1.874 53.875 52.037 -0.059 0.000 0.628 36 A CB -1.316 17.666 19.000 -0.030 0.000 0.814 36 A HN 0.724 nan 8.150 nan 0.000 0.444 37 G N -0.117 108.601 108.800 -0.136 0.000 2.418 37 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.217 37 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.217 37 G C 1.581 176.364 174.900 -0.194 0.000 1.158 37 G CA 1.016 46.024 45.100 -0.154 0.000 0.771 37 G HN 0.401 nan 8.290 nan 0.000 0.545 38 K N 1.110 121.327 120.400 -0.304 0.000 2.097 38 K HA 0.058 4.378 4.320 -0.000 0.000 0.206 38 K C 2.818 179.337 176.600 -0.135 0.000 1.049 38 K CA 1.153 57.290 56.287 -0.250 0.000 0.933 38 K CB -0.843 31.467 32.500 -0.316 0.000 0.717 38 K HN 0.274 nan 8.250 nan 0.000 0.442 39 A N 1.161 123.914 122.820 -0.111 0.000 1.933 39 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 39 A C 2.548 180.098 177.584 -0.056 0.000 1.175 39 A CA 1.526 53.523 52.037 -0.067 0.000 0.628 39 A CB -0.645 18.325 19.000 -0.050 0.000 0.814 39 A HN 0.052 nan 8.150 nan 0.000 0.444 40 V N -0.084 119.793 119.914 -0.062 0.000 2.261 40 V HA -0.297 3.823 4.120 -0.000 0.000 0.246 40 V C 2.508 178.576 176.094 -0.045 0.000 1.047 40 V CA 2.358 64.629 62.300 -0.048 0.000 1.015 40 V CB -0.774 31.021 31.823 -0.048 0.000 0.642 40 V HN 0.788 nan 8.190 nan 0.000 0.446 41 E N 0.097 120.264 120.200 -0.056 0.000 2.108 41 E HA -0.277 4.072 4.350 -0.000 0.000 0.203 41 E C 2.238 178.816 176.600 -0.038 0.000 1.022 41 E CA 2.113 58.484 56.400 -0.048 0.000 0.823 41 E CB -0.119 29.543 29.700 -0.064 0.000 0.744 41 E HN 0.636 nan 8.360 nan 0.000 0.456 42 S N -0.083 115.592 115.700 -0.041 0.000 2.362 42 S HA -0.122 4.348 4.470 -0.000 0.000 0.221 42 S C 2.163 176.749 174.600 -0.024 0.000 1.032 42 S CA 1.143 59.325 58.200 -0.030 0.000 0.973 42 S CB -0.237 62.944 63.200 -0.032 0.000 0.849 42 S HN 0.392 nan 8.310 nan 0.000 0.465 43 V N 1.334 121.233 119.914 -0.025 0.000 2.568 43 V HA -0.126 3.994 4.120 -0.000 0.000 0.253 43 V C 2.353 178.437 176.094 -0.017 0.000 1.072 43 V CA 1.418 63.706 62.300 -0.019 0.000 1.084 43 V CB -1.701 30.111 31.823 -0.018 0.000 0.676 43 V HN 0.435 nan 8.190 nan 0.000 0.469 44 A N 0.507 123.316 122.820 -0.019 0.000 1.855 44 A HA -0.134 4.186 4.320 -0.000 0.000 0.215 44 A C 2.523 180.099 177.584 -0.014 0.000 1.191 44 A CA 1.842 53.870 52.037 -0.016 0.000 0.613 44 A CB -0.568 18.421 19.000 -0.018 0.000 0.829 44 A HN 0.479 nan 8.150 nan 0.000 0.442 45 R N -0.796 119.695 120.500 -0.015 0.000 2.090 45 R HA -0.011 4.329 4.340 -0.000 0.000 0.228 45 R C 0.247 176.541 176.300 -0.010 0.000 1.110 45 R CA 1.303 57.396 56.100 -0.012 0.000 0.973 45 R CB -0.006 30.286 30.300 -0.013 0.000 0.869 45 R HN 0.616 nan 8.270 nan 0.000 0.440 46 Q N -0.503 119.290 119.800 -0.011 0.000 3.048 46 Q HA 0.199 4.538 4.340 -0.000 0.000 0.337 46 Q C -2.180 173.815 176.000 -0.009 0.000 0.845 46 Q CA -1.511 54.286 55.803 -0.009 0.000 0.942 46 Q CB 1.910 30.642 28.738 -0.009 0.000 1.454 46 Q HN 0.207 nan 8.270 nan 0.000 0.392 47 P HA -0.197 nan 4.420 nan 0.000 0.218 47 P C 0.439 177.734 177.300 -0.008 0.000 1.146 47 P CA 1.334 64.428 63.100 -0.009 0.000 0.813 47 P CB 0.459 32.154 31.700 -0.008 0.000 0.778 48 E N -0.216 119.980 120.200 -0.007 0.000 2.418 48 E HA 0.026 4.376 4.350 -0.000 0.000 0.197 48 E C 1.809 178.405 176.600 -0.006 0.000 1.026 48 E CA 0.826 57.223 56.400 -0.006 0.000 0.862 48 E CB -0.713 28.985 29.700 -0.005 0.000 0.799 48 E HN 0.234 nan 8.360 nan 0.000 0.518 49 A N 0.520 123.335 122.820 -0.007 0.000 2.337 49 A HA 0.066 4.386 4.320 -0.000 0.000 0.227 49 A C 1.670 179.249 177.584 -0.008 0.000 1.259 49 A CA -0.089 51.944 52.037 -0.007 0.000 0.870 49 A CB -0.232 18.764 19.000 -0.007 0.000 0.927 49 A HN 0.046 nan 8.150 nan 0.000 0.497 50 K N 0.261 120.656 120.400 -0.008 0.000 2.160 50 K HA -0.165 4.155 4.320 -0.000 0.000 0.206 50 K C 1.958 178.553 176.600 -0.008 0.000 1.047 50 K CA 1.502 57.783 56.287 -0.009 0.000 0.930 50 K CB -0.396 32.099 32.500 -0.009 0.000 0.720 50 K HN 0.451 nan 8.250 nan 0.000 0.450 51 G N 1.264 110.061 108.800 -0.006 0.000 2.545 51 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.217 51 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.217 51 G C 1.123 176.020 174.900 -0.005 0.000 1.218 51 G CA 1.245 46.342 45.100 -0.005 0.000 0.787 51 G HN 0.331 nan 8.290 nan 0.000 0.571 52 D N 0.359 120.756 120.400 -0.005 0.000 2.144 52 D HA -0.030 4.610 4.640 -0.000 0.000 0.200 52 D C 2.609 178.906 176.300 -0.006 0.000 0.978 52 D CA 0.339 54.336 54.000 -0.004 0.000 0.833 52 D CB -0.119 40.679 40.800 -0.004 0.000 0.961 52 D HN 0.358 nan 8.370 nan 0.000 0.470 53 I N 0.781 121.345 120.570 -0.009 0.000 2.127 53 I HA -0.272 3.898 4.170 -0.000 0.000 0.241 53 I C 2.448 178.558 176.117 -0.012 0.000 1.075 53 I CA 1.003 62.296 61.300 -0.012 0.000 1.334 53 I CB -0.120 37.871 38.000 -0.016 0.000 1.040 53 I HN -0.044 nan 8.210 nan 0.000 0.405 54 I N 0.179 120.742 120.570 -0.011 0.000 2.315 54 I HA -0.263 3.907 4.170 -0.000 0.000 0.248 54 I C 2.755 178.867 176.117 -0.007 0.000 1.117 54 I CA 1.550 62.844 61.300 -0.010 0.000 1.404 54 I CB -0.282 37.712 38.000 -0.010 0.000 1.071 54 I HN 0.335 nan 8.210 nan 0.000 0.419 55 S N -0.281 115.415 115.700 -0.005 0.000 2.383 55 S HA -0.165 4.305 4.470 -0.000 0.000 0.227 55 S C 1.983 176.582 174.600 -0.002 0.000 1.026 55 S CA 1.727 59.925 58.200 -0.003 0.000 0.981 55 S CB -0.826 62.373 63.200 -0.002 0.000 0.818 55 S HN 0.342 nan 8.310 nan 0.000 0.472 56 T N 2.317 116.870 114.554 -0.002 0.000 2.777 56 T HA 0.026 4.376 4.350 -0.000 0.000 0.266 56 T C 1.731 176.432 174.700 0.001 0.000 1.040 56 T CA 1.486 63.586 62.100 0.001 0.000 1.141 56 T CB -0.421 68.448 68.868 0.001 0.000 0.868 56 T HN 0.455 nan 8.240 nan 0.000 0.444 57 M N 0.923 120.521 119.600 -0.004 0.000 2.065 57 M HA -0.126 4.354 4.480 -0.000 0.000 0.259 57 M C 2.190 178.490 176.300 -0.001 0.000 1.069 57 M CA 1.701 56.998 55.300 -0.004 0.000 1.110 57 M CB -0.339 32.253 32.600 -0.013 0.000 1.328 57 M HN 0.086 nan 8.290 nan 0.000 0.405 58 V N 0.829 120.741 119.914 -0.003 0.000 2.343 58 V HA -0.292 3.828 4.120 -0.000 0.000 0.247 58 V C 2.428 178.521 176.094 -0.001 0.000 1.051 58 V CA 1.694 63.992 62.300 -0.002 0.000 1.036 58 V CB -0.720 31.101 31.823 -0.003 0.000 0.654 58 V HN 0.571 nan 8.190 nan 0.000 0.451 59 L N 0.240 121.464 121.223 0.001 0.000 1.989 59 L HA -0.136 4.204 4.340 -0.000 0.000 0.211 59 L C 2.406 179.279 176.870 0.004 0.000 1.071 59 L CA 2.264 57.106 54.840 0.002 0.000 0.749 59 L CB -0.930 41.131 42.059 0.004 0.000 0.890 59 L HN 0.453 nan 8.230 nan 0.000 0.431 60 G N -1.443 107.362 108.800 0.007 0.000 2.408 60 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.217 60 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.217 60 G C 1.404 176.311 174.900 0.011 0.000 1.150 60 G CA 0.325 45.433 45.100 0.012 0.000 0.776 60 G HN 0.447 nan 8.290 nan 0.000 0.542 61 Q N 0.083 119.888 119.800 0.008 0.000 2.084 61 Q HA -0.007 4.333 4.340 -0.000 0.000 0.202 61 Q C 3.039 179.034 176.000 -0.008 0.000 0.978 61 Q CA 1.125 56.930 55.803 0.004 0.000 0.844 61 Q CB -0.244 28.496 28.738 0.003 0.000 0.898 61 Q HN 0.472 nan 8.270 nan 0.000 0.426 62 A N 0.343 123.158 122.820 -0.009 0.000 1.883 62 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 62 A C 2.316 179.886 177.584 -0.024 0.000 1.186 62 A CA 1.565 53.593 52.037 -0.015 0.000 0.624 62 A CB -0.822 18.173 19.000 -0.009 0.000 0.822 62 A HN 0.227 nan 8.150 nan 0.000 0.444 63 V N -0.165 119.740 119.914 -0.015 0.000 2.332 63 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 63 V C 2.982 179.054 176.094 -0.037 0.000 1.055 63 V CA 1.959 64.247 62.300 -0.019 0.000 1.038 63 V CB -1.226 30.595 31.823 -0.003 0.000 0.651 63 V HN 0.619 nan 8.190 nan 0.000 0.450 64 A N -0.350 122.454 122.820 -0.028 0.000 2.121 64 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 64 A C 2.132 179.678 177.584 -0.063 0.000 1.154 64 A CA 1.725 53.742 52.037 -0.035 0.000 0.679 64 A CB -0.420 18.574 19.000 -0.010 0.000 0.795 64 A HN 0.586 nan 8.150 nan 0.000 0.458 65 E N 0.525 120.682 120.200 -0.072 0.000 2.285 65 E HA -0.106 4.244 4.350 -0.000 0.000 0.194 65 E C 2.089 178.584 176.600 -0.174 0.000 0.997 65 E CA 1.183 57.528 56.400 -0.091 0.000 0.845 65 E CB -0.263 29.398 29.700 -0.065 0.000 0.782 65 E HN 0.672 nan 8.360 nan 0.000 0.491 66 S N -0.664 114.895 115.700 -0.234 0.000 2.370 66 S HA -0.247 4.223 4.470 -0.000 0.000 0.226 66 S C 2.158 176.211 174.600 -0.912 0.000 1.033 66 S CA 1.855 59.773 58.200 -0.470 0.000 1.011 66 S CB -1.298 61.669 63.200 -0.388 0.000 0.852 66 S HN 0.442 nan 8.310 nan 0.000 0.457 67 T N -1.584 112.602 114.554 -0.613 0.000 2.995 67 T HA 0.211 4.561 4.350 -0.000 0.000 0.269 67 T C 1.955 176.525 174.700 -0.218 0.000 1.091 67 T CA 0.915 62.737 62.100 -0.462 0.000 1.128 67 T CB -0.985 67.810 68.868 -0.122 0.000 0.891 67 T HN 0.486 nan 8.240 nan 0.000 0.492 68 G N 1.865 110.558 108.800 -0.178 0.000 2.408 68 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.217 68 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.217 68 G C 1.446 176.306 174.900 -0.066 0.000 1.150 68 G CA 0.551 45.600 45.100 -0.084 0.000 0.776 68 G HN 0.443 nan 8.290 nan 0.000 0.542 69 I N 0.339 120.834 120.570 -0.125 0.000 2.252 69 I HA -0.072 4.098 4.170 -0.000 0.000 0.245 69 I C 2.524 178.686 176.117 0.075 0.000 1.102 69 I CA 0.551 61.824 61.300 -0.044 0.000 1.385 69 I CB -1.291 36.672 38.000 -0.062 0.000 1.064 69 I HN 0.135 nan 8.210 nan 0.000 0.414 70 Y N 1.415 121.721 120.300 0.011 0.000 2.128 70 Y HA -0.168 4.382 4.550 -0.000 0.000 0.284 70 Y C 3.024 178.932 175.900 0.014 0.000 1.154 70 Y CA 0.854 58.960 58.100 0.011 0.000 1.149 70 Y CB -1.539 36.927 38.460 0.010 0.000 0.976 70 Y HN 0.113 nan 8.280 nan 0.000 0.505 71 S N 0.115 115.919 115.700 0.172 0.000 2.359 71 S HA -0.179 4.291 4.470 -0.000 0.000 0.224 71 S C 2.138 176.786 174.600 0.080 0.000 1.035 71 S CA 1.329 59.591 58.200 0.103 0.000 1.018 71 S CB -0.792 62.448 63.200 0.066 0.000 0.876 71 S HN 0.366 nan 8.310 nan 0.000 0.448 72 L N 1.816 123.080 121.223 0.069 0.000 2.042 72 L HA -0.061 4.279 4.340 -0.000 0.000 0.210 72 L C 2.137 179.050 176.870 0.072 0.000 1.076 72 L CA 1.579 56.455 54.840 0.060 0.000 0.749 72 L CB -0.655 41.431 42.059 0.046 0.000 0.893 72 L HN 0.132 nan 8.230 nan 0.000 0.432 73 V N -0.373 119.592 119.914 0.086 0.000 2.358 73 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 73 V C 2.512 178.643 176.094 0.062 0.000 1.047 73 V CA 1.548 63.894 62.300 0.077 0.000 1.035 73 V CB -0.537 31.339 31.823 0.088 0.000 0.658 73 V HN 0.364 nan 8.190 nan 0.000 0.452 74 I N 0.699 121.306 120.570 0.063 0.000 2.163 74 I HA -0.235 3.935 4.170 -0.000 0.000 0.243 74 I C 2.717 178.859 176.117 0.043 0.000 1.085 74 I CA 2.034 63.360 61.300 0.044 0.000 1.347 74 I CB -1.649 36.381 38.000 0.050 0.000 1.044 74 I HN 0.314 nan 8.210 nan 0.000 0.408 75 A N 0.734 123.584 122.820 0.051 0.000 1.902 75 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 75 A C 2.395 180.007 177.584 0.048 0.000 1.181 75 A CA 1.368 53.431 52.037 0.043 0.000 0.623 75 A CB -0.834 18.192 19.000 0.044 0.000 0.818 75 A HN 0.420 nan 8.150 nan 0.000 0.443 76 L N -0.813 120.459 121.223 0.081 0.000 2.217 76 L HA -0.092 4.248 4.340 -0.000 0.000 0.211 76 L C 2.384 179.334 176.870 0.134 0.000 1.107 76 L CA 0.654 55.585 54.840 0.151 0.000 0.783 76 L CB -0.390 41.769 42.059 0.167 0.000 0.919 76 L HN 0.385 nan 8.230 nan 0.000 0.442 77 I N -0.258 120.352 120.570 0.067 0.000 2.163 77 I HA -0.320 3.850 4.170 -0.000 0.000 0.240 77 I C 2.395 178.511 176.117 -0.001 0.000 1.081 77 I CA 1.381 62.698 61.300 0.028 0.000 1.353 77 I CB -0.203 37.790 38.000 -0.012 0.000 1.054 77 I HN 0.177 nan 8.210 nan 0.000 0.407 78 L N 0.184 121.403 121.223 -0.007 0.000 2.079 78 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 78 L C 2.426 179.274 176.870 -0.036 0.000 1.081 78 L CA 1.400 56.236 54.840 -0.007 0.000 0.752 78 L CB -0.479 41.598 42.059 0.030 0.000 0.896 78 L HN 0.312 nan 8.230 nan 0.000 0.433 79 L N -2.499 118.672 121.223 -0.087 0.000 2.162 79 L HA -0.129 4.211 4.340 -0.000 0.000 0.205 79 L C 1.798 178.459 176.870 -0.350 0.000 1.086 79 L CA 1.226 55.903 54.840 -0.271 0.000 0.778 79 L CB -0.302 41.465 42.059 -0.487 0.000 0.928 79 L HN 0.224 nan 8.230 nan 0.000 0.446 80 Y N -1.120 119.181 120.300 0.003 0.000 2.430 80 Y HA 0.408 4.958 4.550 0.000 0.000 0.254 80 Y C 1.112 177.006 175.900 -0.009 0.000 1.088 80 Y CA -0.045 58.055 58.100 -0.001 0.000 1.267 80 Y CB 0.795 39.255 38.460 0.000 0.000 1.204 80 Y HN -0.008 nan 8.280 nan 0.000 0.515 81 A N 0.671 123.557 122.820 0.109 0.000 3.308 81 A HA 0.166 4.486 4.320 -0.000 0.000 0.275 81 A C -0.755 176.819 177.584 -0.017 0.000 0.950 81 A CA -0.532 51.532 52.037 0.044 0.000 0.987 81 A CB -0.398 18.622 19.000 0.034 0.000 1.146 81 A HN 0.198 nan 8.150 nan 0.000 0.488 82 N N 2.138 120.826 118.700 -0.019 0.000 2.438 82 N HA 0.083 4.823 4.740 -0.000 0.000 0.267 82 N C -1.505 173.935 175.510 -0.116 0.000 1.222 82 N CA -0.665 52.348 53.050 -0.062 0.000 0.930 82 N CB 1.307 39.793 38.487 -0.001 0.000 1.083 82 N HN 0.252 nan 8.380 nan 0.000 0.476 83 P HA 0.028 nan 4.420 nan 0.000 0.240 83 P C 0.768 177.905 177.300 -0.272 0.000 1.190 83 P CA 0.695 63.603 63.100 -0.319 0.000 0.781 83 P CB 0.081 31.505 31.700 -0.460 0.000 0.931 84 F N 0.510 120.464 119.950 0.006 0.000 2.317 84 F HA -0.074 4.453 4.527 0.000 0.000 0.293 84 F C 2.501 178.304 175.800 0.006 0.000 1.085 84 F CA 0.507 58.509 58.000 0.004 0.000 1.390 84 F CB -0.912 38.090 39.000 0.003 0.000 1.077 84 F HN -0.289 nan 8.300 nan 0.000 0.517 85 V N -1.280 118.738 119.914 0.174 0.000 2.469 85 V HA -0.157 3.963 4.120 -0.000 0.000 0.251 85 V C 2.125 178.263 176.094 0.074 0.000 1.064 85 V CA 2.116 64.480 62.300 0.107 0.000 1.066 85 V CB -1.769 30.098 31.823 0.073 0.000 0.667 85 V HN 0.334 nan 8.190 nan 0.000 0.461 86 G N -0.012 108.822 108.800 0.057 0.000 2.511 86 G HA2 0.033 3.993 3.960 -0.000 0.000 0.217 86 G HA3 0.033 3.993 3.960 -0.000 0.000 0.217 86 G C 1.441 176.368 174.900 0.045 0.000 1.133 86 G CA 0.543 45.666 45.100 0.038 0.000 0.792 86 G HN 0.545 nan 8.290 nan 0.000 0.539 87 L N 0.230 121.495 121.223 0.069 0.000 2.552 87 L HA 0.250 4.590 4.340 -0.000 0.000 0.227 87 L C 0.690 177.593 176.870 0.056 0.000 1.146 87 L CA -0.117 54.764 54.840 0.069 0.000 0.858 87 L CB -0.177 41.949 42.059 0.112 0.000 0.969 87 L HN 0.093 nan 8.230 nan 0.000 0.451 88 L N 0.519 121.776 121.223 0.056 0.000 2.319 88 L HA 0.407 4.747 4.340 -0.000 0.000 0.280 88 L C 1.047 177.933 176.870 0.027 0.000 1.099 88 L CA -0.009 54.854 54.840 0.039 0.000 0.828 88 L CB 0.501 42.585 42.059 0.043 0.000 1.150 88 L HN 0.236 nan 8.230 nan 0.000 0.442 89 G N 0.000 108.810 108.800 0.016 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 0.012 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925