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_J 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 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.264 55.300 -0.060 0.000 0.988 1 M CB 0.000 32.490 32.600 -0.183 0.000 1.302 2 D N 1.996 122.441 120.400 0.076 0.000 2.383 2 D HA 0.311 4.982 4.640 0.050 0.000 0.248 2 D C 0.578 176.932 176.300 0.089 0.000 1.170 2 D CA -0.542 53.507 54.000 0.081 0.000 0.977 2 D CB 0.762 41.618 40.800 0.093 0.000 1.120 2 D HN 0.662 nan 8.370 nan 0.000 0.481 3 M N 0.607 120.248 119.600 0.068 0.000 2.288 3 M HA 0.089 4.599 4.480 0.050 0.000 0.266 3 M C 1.372 177.720 176.300 0.081 0.000 1.072 3 M CA 0.965 56.300 55.300 0.058 0.000 1.132 3 M CB -0.678 31.946 32.600 0.041 0.000 1.386 3 M HN 0.534 nan 8.290 nan 0.000 0.432 4 L N -0.382 120.895 121.223 0.091 0.000 2.093 4 L HA -0.091 4.279 4.340 0.050 0.000 0.208 4 L C 2.159 179.121 176.870 0.154 0.000 1.085 4 L CA 1.869 56.762 54.840 0.089 0.000 0.755 4 L CB -1.147 40.944 42.059 0.054 0.000 0.904 4 L HN 0.475 nan 8.230 nan 0.000 0.435 5 F N -0.410 119.539 119.950 -0.002 0.000 2.134 5 F HA -0.248 4.308 4.527 0.049 0.000 0.299 5 F C 2.298 178.094 175.800 -0.007 0.000 1.097 5 F CA 0.888 58.886 58.000 -0.005 0.000 1.264 5 F CB 0.037 39.033 39.000 -0.006 0.000 1.001 5 F HN 0.226 nan 8.300 nan 0.000 0.479 6 A N 0.588 123.509 122.820 0.168 0.000 1.865 6 A HA -0.239 4.111 4.320 0.050 0.000 0.217 6 A C 2.120 179.744 177.584 0.067 0.000 1.191 6 A CA 1.924 53.983 52.037 0.037 0.000 0.623 6 A CB -0.708 18.294 19.000 0.003 0.000 0.826 6 A HN 0.387 nan 8.150 nan 0.000 0.444 7 K N -0.989 119.461 120.400 0.082 0.000 2.057 7 K HA -0.107 4.243 4.320 0.050 0.000 0.207 7 K C 2.170 178.817 176.600 0.079 0.000 1.049 7 K CA 1.735 58.065 56.287 0.072 0.000 0.931 7 K CB -0.517 32.021 32.500 0.063 0.000 0.714 7 K HN 0.488 nan 8.250 nan 0.000 0.440 8 T N 1.201 115.817 114.554 0.104 0.000 2.665 8 T HA -0.161 4.220 4.350 0.050 0.000 0.268 8 T C 1.956 176.715 174.700 0.097 0.000 1.035 8 T CA 1.767 63.922 62.100 0.091 0.000 1.151 8 T CB -0.332 68.585 68.868 0.082 0.000 0.862 8 T HN 0.224 nan 8.240 nan 0.000 0.438 9 V N 0.630 120.628 119.914 0.139 0.000 2.548 9 V HA -0.033 4.117 4.120 0.050 0.000 0.249 9 V C 2.282 178.391 176.094 0.025 0.000 1.055 9 V CA 1.244 63.599 62.300 0.092 0.000 1.065 9 V CB -0.620 31.267 31.823 0.108 0.000 0.681 9 V HN 0.342 nan 8.190 nan 0.000 0.462 10 V N 0.315 120.237 119.914 0.014 0.000 2.358 10 V HA -0.159 3.991 4.120 0.050 0.000 0.246 10 V C 2.557 178.676 176.094 0.042 0.000 1.047 10 V CA 2.421 64.712 62.300 -0.014 0.000 1.035 10 V CB -0.398 31.424 31.823 -0.001 0.000 0.658 10 V HN 0.539 nan 8.190 nan 0.000 0.452 11 L N -0.159 121.098 121.223 0.057 0.000 2.093 11 L HA -0.091 4.279 4.340 0.050 0.000 0.208 11 L C 2.729 179.620 176.870 0.035 0.000 1.085 11 L CA 1.388 56.261 54.840 0.054 0.000 0.755 11 L CB -0.825 41.258 42.059 0.039 0.000 0.904 11 L HN 0.347 nan 8.230 nan 0.000 0.435 12 A N 0.315 123.152 122.820 0.029 0.000 1.908 12 A HA -0.207 4.143 4.320 0.050 0.000 0.218 12 A C 2.531 180.125 177.584 0.017 0.000 1.181 12 A CA 1.887 53.935 52.037 0.020 0.000 0.627 12 A CB -0.701 18.313 19.000 0.023 0.000 0.818 12 A HN 0.402 nan 8.150 nan 0.000 0.445 13 A N -0.759 122.068 122.820 0.012 0.000 1.930 13 A HA -0.031 4.319 4.320 0.050 0.000 0.217 13 A C 2.420 180.022 177.584 0.031 0.000 1.175 13 A CA 1.939 53.977 52.037 0.003 0.000 0.627 13 A CB -0.783 18.195 19.000 -0.037 0.000 0.815 13 A HN 0.449 nan 8.150 nan 0.000 0.443 14 S N -0.024 115.713 115.700 0.062 0.000 2.368 14 S HA -0.069 4.431 4.470 0.050 0.000 0.225 14 S C 2.318 176.947 174.600 0.049 0.000 1.030 14 S CA 1.194 59.453 58.200 0.099 0.000 0.999 14 S CB -0.473 62.807 63.200 0.132 0.000 0.844 14 S HN 0.800 nan 8.310 nan 0.000 0.459 15 A N 1.172 124.007 122.820 0.024 0.000 1.883 15 A HA -0.078 4.272 4.320 0.050 0.000 0.217 15 A C 2.353 179.944 177.584 0.012 0.000 1.186 15 A CA 1.697 53.738 52.037 0.006 0.000 0.624 15 A CB -0.987 18.011 19.000 -0.003 0.000 0.822 15 A HN 0.347 nan 8.150 nan 0.000 0.444 16 V N -0.092 119.831 119.914 0.016 0.000 2.343 16 V HA -0.179 3.971 4.120 0.050 0.000 0.247 16 V C 2.819 178.926 176.094 0.023 0.000 1.051 16 V CA 1.973 64.282 62.300 0.015 0.000 1.036 16 V CB -1.469 30.362 31.823 0.012 0.000 0.654 16 V HN 0.628 nan 8.190 nan 0.000 0.451 17 G N -0.449 108.371 108.800 0.034 0.000 2.418 17 G HA2 -0.214 3.776 3.960 0.050 0.000 0.217 17 G HA3 -0.214 3.776 3.960 0.050 0.000 0.217 17 G C 1.774 176.700 174.900 0.043 0.000 1.158 17 G CA 1.098 46.225 45.100 0.045 0.000 0.771 17 G HN 0.606 nan 8.290 nan 0.000 0.545 18 A N 0.904 123.747 122.820 0.038 0.000 1.877 18 A HA 0.156 4.507 4.320 0.050 0.000 0.216 18 A C 2.738 180.337 177.584 0.026 0.000 1.186 18 A CA 2.148 54.203 52.037 0.031 0.000 0.620 18 A CB -1.157 17.853 19.000 0.016 0.000 0.822 18 A HN 0.545 nan 8.150 nan 0.000 0.443 19 G N -1.236 107.575 108.800 0.020 0.000 2.422 19 G HA2 -0.138 3.852 3.960 0.050 0.000 0.218 19 G HA3 -0.138 3.852 3.960 0.050 0.000 0.218 19 G C 1.553 176.465 174.900 0.020 0.000 1.146 19 G CA 1.659 46.769 45.100 0.017 0.000 0.769 19 G HN 0.440 nan 8.290 nan 0.000 0.547 20 T N 1.719 116.286 114.554 0.022 0.000 2.746 20 T HA 0.014 4.395 4.350 0.050 0.000 0.267 20 T C 2.826 177.542 174.700 0.027 0.000 1.039 20 T CA 1.440 63.553 62.100 0.022 0.000 1.142 20 T CB -0.393 68.489 68.868 0.023 0.000 0.866 20 T HN 0.370 nan 8.240 nan 0.000 0.444 21 A N 1.974 124.814 122.820 0.033 0.000 1.940 21 A HA -0.094 4.256 4.320 0.050 0.000 0.219 21 A C 2.203 179.809 177.584 0.036 0.000 1.176 21 A CA 1.370 53.430 52.037 0.040 0.000 0.631 21 A CB -0.594 18.434 19.000 0.047 0.000 0.814 21 A HN 0.338 nan 8.150 nan 0.000 0.446 22 M N -0.509 119.109 119.600 0.030 0.000 2.549 22 M HA 0.037 4.547 4.480 0.050 0.000 0.260 22 M C 1.784 178.096 176.300 0.020 0.000 1.076 22 M CA 0.715 56.030 55.300 0.025 0.000 1.090 22 M CB -1.131 31.483 32.600 0.023 0.000 1.418 22 M HN 0.440 nan 8.290 nan 0.000 0.486 23 I N 0.368 120.949 120.570 0.019 0.000 2.454 23 I HA -0.244 3.956 4.170 0.050 0.000 0.254 23 I C 2.484 178.610 176.117 0.014 0.000 1.156 23 I CA 0.881 62.190 61.300 0.015 0.000 1.433 23 I CB -0.547 37.462 38.000 0.015 0.000 1.082 23 I HN 0.226 nan 8.210 nan 0.000 0.432 24 A N 1.076 123.907 122.820 0.018 0.000 2.032 24 A HA -0.188 4.163 4.320 0.050 0.000 0.221 24 A C 2.395 179.981 177.584 0.003 0.000 1.165 24 A CA 1.784 53.830 52.037 0.015 0.000 0.645 24 A CB -1.357 17.658 19.000 0.025 0.000 0.807 24 A HN 0.488 nan 8.150 nan 0.000 0.453 25 G N -0.132 108.670 108.800 0.003 0.000 2.527 25 G HA2 -0.160 3.830 3.960 0.050 0.000 0.219 25 G HA3 -0.160 3.830 3.960 0.050 0.000 0.219 25 G C 1.344 176.243 174.900 -0.002 0.000 1.117 25 G CA 0.944 46.042 45.100 -0.002 0.000 0.759 25 G HN 0.556 nan 8.290 nan 0.000 0.556 26 I N 1.090 121.661 120.570 0.002 0.000 2.226 26 I HA -0.118 4.082 4.170 0.050 0.000 0.245 26 I C 3.041 179.158 176.117 -0.000 0.000 1.100 26 I CA 1.037 62.338 61.300 0.002 0.000 1.374 26 I CB -0.413 37.589 38.000 0.004 0.000 1.057 26 I HN 0.237 nan 8.210 nan 0.000 0.413 27 G N 1.587 110.385 108.800 -0.004 0.000 2.453 27 G HA2 -0.166 3.825 3.960 0.050 0.000 0.215 27 G HA3 -0.166 3.825 3.960 0.050 0.000 0.215 27 G C -0.524 174.371 174.900 -0.008 0.000 1.201 27 G CA 0.729 45.824 45.100 -0.007 0.000 0.784 27 G HN 0.292 nan 8.290 nan 0.000 0.545 28 P HA -0.065 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 1.757 64.848 63.100 -0.014 0.000 0.843 28 P CB -0.449 31.234 31.700 -0.029 0.000 0.787 29 G N -0.419 108.383 108.800 0.002 0.000 2.418 29 G HA2 -0.231 3.759 3.960 0.050 0.000 0.217 29 G HA3 -0.231 3.759 3.960 0.050 0.000 0.217 29 G C 1.606 176.518 174.900 0.022 0.000 1.158 29 G CA 0.827 45.933 45.100 0.010 0.000 0.771 29 G HN 0.162 nan 8.290 nan 0.000 0.545 30 V N 1.412 121.338 119.914 0.020 0.000 2.270 30 V HA -0.034 4.117 4.120 0.050 0.000 0.245 30 V C 3.141 179.268 176.094 0.055 0.000 1.043 30 V CA 2.113 64.431 62.300 0.031 0.000 1.014 30 V CB -1.145 30.686 31.823 0.013 0.000 0.645 30 V HN 0.428 nan 8.190 nan 0.000 0.447 31 G N -1.148 107.675 108.800 0.038 0.000 2.402 31 G HA2 -0.247 3.743 3.960 0.050 0.000 0.216 31 G HA3 -0.247 3.743 3.960 0.050 0.000 0.216 31 G C 1.509 176.470 174.900 0.103 0.000 1.162 31 G CA 0.721 45.855 45.100 0.057 0.000 0.777 31 G HN 0.553 nan 8.290 nan 0.000 0.539 32 Q N 0.003 119.840 119.800 0.061 0.000 2.167 32 Q HA 0.017 4.388 4.340 0.050 0.000 0.202 32 Q C 2.787 178.819 176.000 0.054 0.000 0.970 32 Q CA 0.908 56.741 55.803 0.050 0.000 0.855 32 Q CB -0.237 28.514 28.738 0.021 0.000 0.911 32 Q HN 0.458 nan 8.270 nan 0.000 0.438 33 G N 0.008 108.845 108.800 0.062 0.000 2.408 33 G HA2 -0.292 3.698 3.960 0.050 0.000 0.217 33 G HA3 -0.292 3.698 3.960 0.050 0.000 0.217 33 G C 1.147 176.084 174.900 0.062 0.000 1.150 33 G CA 0.552 45.682 45.100 0.049 0.000 0.776 33 G HN 0.357 nan 8.290 nan 0.000 0.542 34 Y N 2.050 122.347 120.300 -0.005 0.000 2.097 34 Y HA -0.096 4.483 4.550 0.050 0.000 0.282 34 Y C 2.948 178.845 175.900 -0.004 0.000 1.152 34 Y CA 1.840 59.937 58.100 -0.004 0.000 1.136 34 Y CB -0.469 37.989 38.460 -0.004 0.000 0.975 34 Y HN 0.241 nan 8.280 nan 0.000 0.498 35 A N 0.532 123.392 122.820 0.067 0.000 1.940 35 A HA -0.188 4.162 4.320 0.050 0.000 0.219 35 A C 2.403 179.932 177.584 -0.091 0.000 1.176 35 A CA 2.112 54.137 52.037 -0.020 0.000 0.631 35 A CB -1.557 17.479 19.000 0.060 0.000 0.814 35 A HN 0.667 nan 8.150 nan 0.000 0.446 36 A N -0.606 122.177 122.820 -0.061 0.000 1.930 36 A HA 0.155 4.505 4.320 0.050 0.000 0.217 36 A C 2.398 179.923 177.584 -0.097 0.000 1.175 36 A CA 1.846 53.846 52.037 -0.060 0.000 0.627 36 A CB -1.303 17.678 19.000 -0.031 0.000 0.815 36 A HN 0.716 nan 8.150 nan 0.000 0.443 37 G N -0.078 108.635 108.800 -0.144 0.000 2.418 37 G HA2 -0.193 3.797 3.960 0.050 0.000 0.217 37 G HA3 -0.193 3.797 3.960 0.050 0.000 0.217 37 G C 1.574 176.352 174.900 -0.202 0.000 1.158 37 G CA 1.016 46.017 45.100 -0.165 0.000 0.771 37 G HN 0.404 nan 8.290 nan 0.000 0.545 38 K N 1.123 121.339 120.400 -0.308 0.000 2.097 38 K HA 0.064 4.414 4.320 0.050 0.000 0.206 38 K C 2.810 179.330 176.600 -0.133 0.000 1.049 38 K CA 1.144 57.283 56.287 -0.247 0.000 0.933 38 K CB -0.846 31.474 32.500 -0.300 0.000 0.717 38 K HN 0.275 nan 8.250 nan 0.000 0.442 39 A N 1.175 123.929 122.820 -0.109 0.000 1.933 39 A HA -0.113 4.237 4.320 0.050 0.000 0.218 39 A C 2.543 180.093 177.584 -0.056 0.000 1.175 39 A CA 1.531 53.529 52.037 -0.066 0.000 0.628 39 A CB -0.658 18.312 19.000 -0.049 0.000 0.814 39 A HN 0.056 nan 8.150 nan 0.000 0.444 40 V N 0.307 120.184 119.914 -0.063 0.000 2.295 40 V HA -0.280 3.870 4.120 0.050 0.000 0.246 40 V C 2.603 178.669 176.094 -0.046 0.000 1.049 40 V CA 2.342 64.613 62.300 -0.049 0.000 1.024 40 V CB -0.681 31.112 31.823 -0.050 0.000 0.648 40 V HN 0.831 nan 8.190 nan 0.000 0.447 41 E N 0.145 120.310 120.200 -0.059 0.000 2.077 41 E HA -0.219 4.162 4.350 0.050 0.000 0.193 41 E C 2.203 178.780 176.600 -0.039 0.000 0.989 41 E CA 1.844 58.214 56.400 -0.051 0.000 0.800 41 E CB -0.135 29.525 29.700 -0.066 0.000 0.746 41 E HN 0.579 nan 8.360 nan 0.000 0.452 42 S N 0.408 116.083 115.700 -0.042 0.000 2.428 42 S HA -0.091 4.409 4.470 0.050 0.000 0.230 42 S C 2.066 176.652 174.600 -0.024 0.000 1.014 42 S CA 0.940 59.122 58.200 -0.031 0.000 0.957 42 S CB 0.112 63.293 63.200 -0.032 0.000 0.784 42 S HN 0.442 nan 8.310 nan 0.000 0.499 43 V N 0.143 120.041 119.914 -0.026 0.000 2.626 43 V HA 0.046 4.196 4.120 0.050 0.000 0.252 43 V C 2.221 178.305 176.094 -0.017 0.000 1.067 43 V CA 1.222 63.510 62.300 -0.020 0.000 1.081 43 V CB -1.390 30.421 31.823 -0.019 0.000 0.686 43 V HN 0.389 nan 8.190 nan 0.000 0.468 44 A N 1.219 124.028 122.820 -0.019 0.000 1.854 44 A HA -0.110 4.240 4.320 0.050 0.000 0.214 44 A C 2.522 180.098 177.584 -0.013 0.000 1.192 44 A CA 1.794 53.821 52.037 -0.016 0.000 0.611 44 A CB -0.626 18.364 19.000 -0.017 0.000 0.832 44 A HN 0.541 nan 8.150 nan 0.000 0.442 45 R N -0.021 120.471 120.500 -0.014 0.000 2.115 45 R HA -0.075 4.295 4.340 0.050 0.000 0.230 45 R C -0.153 176.141 176.300 -0.010 0.000 1.111 45 R CA 1.500 57.593 56.100 -0.012 0.000 0.976 45 R CB -0.060 30.233 30.300 -0.013 0.000 0.870 45 R HN 0.681 nan 8.270 nan 0.000 0.445 46 Q N -0.130 119.664 119.800 -0.011 0.000 3.021 46 Q HA 0.270 4.641 4.340 0.050 0.000 0.234 46 Q C -2.465 173.529 176.000 -0.009 0.000 0.930 46 Q CA -1.823 53.975 55.803 -0.009 0.000 0.714 46 Q CB 2.074 30.807 28.738 -0.008 0.000 1.325 46 Q HN 0.129 nan 8.270 nan 0.000 0.473 47 P HA -0.082 nan 4.420 nan 0.000 0.237 47 P C 0.388 177.683 177.300 -0.007 0.000 1.178 47 P CA 0.760 63.855 63.100 -0.008 0.000 0.766 47 P CB 0.424 32.119 31.700 -0.008 0.000 0.876 48 E N -0.407 119.790 120.200 -0.006 0.000 2.502 48 E HA 0.155 4.536 4.350 0.050 0.000 0.194 48 E C 1.222 177.819 176.600 -0.005 0.000 1.062 48 E CA 0.067 56.464 56.400 -0.005 0.000 0.867 48 E CB 0.035 29.732 29.700 -0.004 0.000 0.888 48 E HN 0.197 nan 8.360 nan 0.000 0.510 49 A N 0.576 123.393 122.820 -0.006 0.000 2.564 49 A HA 0.121 4.471 4.320 0.050 0.000 0.279 49 A C 1.524 179.104 177.584 -0.008 0.000 1.232 49 A CA -0.359 51.674 52.037 -0.006 0.000 0.950 49 A CB 0.141 19.137 19.000 -0.007 0.000 1.138 49 A HN -0.040 nan 8.150 nan 0.000 0.526 50 K N 0.429 120.825 120.400 -0.008 0.000 2.044 50 K HA -0.181 4.169 4.320 0.050 0.000 0.210 50 K C 2.032 178.627 176.600 -0.008 0.000 1.049 50 K CA 1.820 58.102 56.287 -0.009 0.000 0.927 50 K CB -0.403 32.092 32.500 -0.009 0.000 0.713 50 K HN 0.452 nan 8.250 nan 0.000 0.443 51 G N 1.285 110.081 108.800 -0.006 0.000 2.514 51 G HA2 -0.305 3.686 3.960 0.050 0.000 0.217 51 G HA3 -0.305 3.686 3.960 0.050 0.000 0.217 51 G C 1.054 175.951 174.900 -0.005 0.000 1.198 51 G CA 1.405 46.502 45.100 -0.005 0.000 0.780 51 G HN 0.349 nan 8.290 nan 0.000 0.565 52 D N 0.434 120.832 120.400 -0.004 0.000 2.123 52 D HA -0.090 4.580 4.640 0.050 0.000 0.196 52 D C 2.506 178.803 176.300 -0.005 0.000 0.992 52 D CA 0.530 54.528 54.000 -0.004 0.000 0.833 52 D CB -0.229 40.569 40.800 -0.003 0.000 0.954 52 D HN 0.396 nan 8.370 nan 0.000 0.455 53 I N 0.326 120.891 120.570 -0.008 0.000 2.142 53 I HA -0.241 3.959 4.170 0.050 0.000 0.240 53 I C 2.379 178.489 176.117 -0.011 0.000 1.078 53 I CA 0.897 62.190 61.300 -0.011 0.000 1.343 53 I CB -0.097 37.894 38.000 -0.015 0.000 1.046 53 I HN -0.035 nan 8.210 nan 0.000 0.405 54 I N 0.207 120.771 120.570 -0.010 0.000 2.315 54 I HA -0.264 3.936 4.170 0.050 0.000 0.248 54 I C 2.747 178.861 176.117 -0.006 0.000 1.117 54 I CA 1.544 62.838 61.300 -0.009 0.000 1.404 54 I CB -0.270 37.724 38.000 -0.009 0.000 1.071 54 I HN 0.323 nan 8.210 nan 0.000 0.419 55 S N -0.383 115.315 115.700 -0.005 0.000 2.383 55 S HA -0.165 4.335 4.470 0.050 0.000 0.227 55 S C 1.986 176.586 174.600 -0.001 0.000 1.026 55 S CA 1.716 59.915 58.200 -0.003 0.000 0.981 55 S CB -0.821 62.378 63.200 -0.002 0.000 0.818 55 S HN 0.337 nan 8.310 nan 0.000 0.472 56 T N 2.235 116.789 114.554 -0.001 0.000 2.777 56 T HA 0.039 4.419 4.350 0.050 0.000 0.266 56 T C 1.720 176.421 174.700 0.003 0.000 1.040 56 T CA 1.477 63.578 62.100 0.002 0.000 1.141 56 T CB -0.412 68.457 68.868 0.002 0.000 0.868 56 T HN 0.453 nan 8.240 nan 0.000 0.444 57 M N 0.863 120.462 119.600 -0.002 0.000 2.080 57 M HA -0.124 4.386 4.480 0.050 0.000 0.260 57 M C 2.176 178.476 176.300 0.001 0.000 1.068 57 M CA 1.681 56.980 55.300 -0.002 0.000 1.109 57 M CB -0.307 32.287 32.600 -0.011 0.000 1.342 57 M HN 0.084 nan 8.290 nan 0.000 0.405 58 V N 0.774 120.687 119.914 -0.002 0.000 2.358 58 V HA -0.290 3.861 4.120 0.050 0.000 0.246 58 V C 2.415 178.509 176.094 0.000 0.000 1.047 58 V CA 1.653 63.952 62.300 -0.002 0.000 1.035 58 V CB -0.724 31.097 31.823 -0.003 0.000 0.658 58 V HN 0.567 nan 8.190 nan 0.000 0.452 59 L N 0.285 121.509 121.223 0.002 0.000 1.989 59 L HA -0.142 4.228 4.340 0.050 0.000 0.211 59 L C 2.408 179.280 176.870 0.005 0.000 1.071 59 L CA 2.293 57.135 54.840 0.003 0.000 0.749 59 L CB -0.941 41.120 42.059 0.005 0.000 0.890 59 L HN 0.456 nan 8.230 nan 0.000 0.431 60 G N -1.471 107.334 108.800 0.009 0.000 2.408 60 G HA2 -0.248 3.743 3.960 0.050 0.000 0.217 60 G HA3 -0.248 3.743 3.960 0.050 0.000 0.217 60 G C 1.405 176.312 174.900 0.012 0.000 1.150 60 G CA 0.298 45.407 45.100 0.014 0.000 0.776 60 G HN 0.447 nan 8.290 nan 0.000 0.542 61 Q N 0.093 119.899 119.800 0.010 0.000 2.084 61 Q HA -0.011 4.359 4.340 0.050 0.000 0.202 61 Q C 3.041 179.037 176.000 -0.007 0.000 0.978 61 Q CA 1.117 56.923 55.803 0.005 0.000 0.844 61 Q CB -0.246 28.495 28.738 0.004 0.000 0.898 61 Q HN 0.472 nan 8.270 nan 0.000 0.426 62 A N 0.379 123.194 122.820 -0.008 0.000 1.883 62 A HA -0.176 4.174 4.320 0.050 0.000 0.217 62 A C 2.322 179.891 177.584 -0.025 0.000 1.186 62 A CA 1.587 53.615 52.037 -0.016 0.000 0.624 62 A CB -0.836 18.159 19.000 -0.009 0.000 0.822 62 A HN 0.227 nan 8.150 nan 0.000 0.444 63 V N -0.158 119.747 119.914 -0.015 0.000 2.332 63 V HA -0.267 3.883 4.120 0.050 0.000 0.248 63 V C 2.987 179.060 176.094 -0.036 0.000 1.055 63 V CA 1.982 64.271 62.300 -0.018 0.000 1.038 63 V CB -1.247 30.574 31.823 -0.003 0.000 0.651 63 V HN 0.622 nan 8.190 nan 0.000 0.450 64 A N -0.325 122.478 122.820 -0.027 0.000 2.125 64 A HA -0.214 4.136 4.320 0.050 0.000 0.219 64 A C 2.140 179.687 177.584 -0.062 0.000 1.156 64 A CA 1.756 53.773 52.037 -0.034 0.000 0.671 64 A CB -0.426 18.567 19.000 -0.010 0.000 0.794 64 A HN 0.599 nan 8.150 nan 0.000 0.459 65 E N 0.563 120.720 120.200 -0.072 0.000 2.285 65 E HA -0.105 4.275 4.350 0.050 0.000 0.194 65 E C 2.076 178.570 176.600 -0.176 0.000 0.997 65 E CA 1.197 57.541 56.400 -0.093 0.000 0.845 65 E CB -0.252 29.408 29.700 -0.067 0.000 0.782 65 E HN 0.673 nan 8.360 nan 0.000 0.491 66 S N -0.609 114.950 115.700 -0.235 0.000 2.374 66 S HA -0.259 4.242 4.470 0.050 0.000 0.227 66 S C 2.187 176.244 174.600 -0.905 0.000 1.037 66 S CA 1.839 59.754 58.200 -0.475 0.000 1.024 66 S CB -1.380 61.580 63.200 -0.399 0.000 0.861 66 S HN 0.457 nan 8.310 nan 0.000 0.456 67 T N -1.350 112.842 114.554 -0.603 0.000 2.995 67 T HA 0.190 4.571 4.350 0.050 0.000 0.269 67 T C 1.956 176.526 174.700 -0.218 0.000 1.091 67 T CA 0.960 62.791 62.100 -0.448 0.000 1.128 67 T CB -1.017 67.780 68.868 -0.118 0.000 0.891 67 T HN 0.487 nan 8.240 nan 0.000 0.492 68 G N 1.805 110.498 108.800 -0.179 0.000 2.408 68 G HA2 -0.027 3.963 3.960 0.050 0.000 0.217 68 G HA3 -0.027 3.963 3.960 0.050 0.000 0.217 68 G C 1.464 176.319 174.900 -0.074 0.000 1.150 68 G CA 0.559 45.606 45.100 -0.087 0.000 0.776 68 G HN 0.447 nan 8.290 nan 0.000 0.542 69 I N 0.323 120.811 120.570 -0.137 0.000 2.252 69 I HA -0.077 4.123 4.170 0.050 0.000 0.245 69 I C 2.529 178.676 176.117 0.050 0.000 1.102 69 I CA 0.654 61.917 61.300 -0.061 0.000 1.385 69 I CB -1.218 36.731 38.000 -0.086 0.000 1.064 69 I HN 0.143 nan 8.210 nan 0.000 0.414 70 Y N 1.349 121.656 120.300 0.011 0.000 2.128 70 Y HA -0.166 4.414 4.550 0.049 0.000 0.284 70 Y C 3.018 178.926 175.900 0.013 0.000 1.154 70 Y CA 0.866 58.972 58.100 0.010 0.000 1.149 70 Y CB -1.550 36.916 38.460 0.009 0.000 0.976 70 Y HN 0.103 nan 8.280 nan 0.000 0.505 71 S N 0.142 115.939 115.700 0.163 0.000 2.359 71 S HA -0.181 4.319 4.470 0.050 0.000 0.224 71 S C 2.138 176.785 174.600 0.079 0.000 1.035 71 S CA 1.352 59.612 58.200 0.100 0.000 1.018 71 S CB -0.799 62.439 63.200 0.063 0.000 0.876 71 S HN 0.381 nan 8.310 nan 0.000 0.448 72 L N 1.776 123.039 121.223 0.066 0.000 2.042 72 L HA -0.060 4.311 4.340 0.050 0.000 0.210 72 L C 2.141 179.054 176.870 0.072 0.000 1.076 72 L CA 1.582 56.457 54.840 0.059 0.000 0.749 72 L CB -0.640 41.445 42.059 0.044 0.000 0.893 72 L HN 0.129 nan 8.230 nan 0.000 0.432 73 V N -0.332 119.633 119.914 0.085 0.000 2.358 73 V HA -0.264 3.886 4.120 0.050 0.000 0.246 73 V C 2.511 178.644 176.094 0.064 0.000 1.047 73 V CA 1.567 63.914 62.300 0.078 0.000 1.035 73 V CB -0.514 31.364 31.823 0.092 0.000 0.658 73 V HN 0.374 nan 8.190 nan 0.000 0.452 74 I N 0.631 121.240 120.570 0.065 0.000 2.226 74 I HA -0.227 3.973 4.170 0.050 0.000 0.245 74 I C 2.709 178.852 176.117 0.043 0.000 1.100 74 I CA 2.006 63.332 61.300 0.044 0.000 1.374 74 I CB -1.642 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 0.776 123.628 122.820 0.053 0.000 1.902 75 A HA -0.163 4.187 4.320 0.050 0.000 0.217 75 A C 2.388 180.004 177.584 0.054 0.000 1.181 75 A CA 1.356 53.421 52.037 0.046 0.000 0.623 75 A CB -0.840 18.188 19.000 0.046 0.000 0.818 75 A HN 0.417 nan 8.150 nan 0.000 0.443 76 L N -0.826 120.452 121.223 0.092 0.000 2.217 76 L HA -0.096 4.274 4.340 0.050 0.000 0.211 76 L C 2.375 179.338 176.870 0.155 0.000 1.107 76 L CA 0.657 55.601 54.840 0.173 0.000 0.783 76 L CB -0.405 41.762 42.059 0.181 0.000 0.919 76 L HN 0.380 nan 8.230 nan 0.000 0.442 77 I N -0.241 120.375 120.570 0.076 0.000 2.163 77 I HA -0.315 3.885 4.170 0.050 0.000 0.240 77 I C 2.380 178.498 176.117 0.002 0.000 1.081 77 I CA 1.374 62.694 61.300 0.033 0.000 1.353 77 I CB -0.204 37.789 38.000 -0.012 0.000 1.054 77 I HN 0.167 nan 8.210 nan 0.000 0.407 78 L N 0.133 121.351 121.223 -0.008 0.000 2.079 78 L HA -0.240 4.130 4.340 0.050 0.000 0.210 78 L C 2.408 179.256 176.870 -0.037 0.000 1.081 78 L CA 1.373 56.206 54.840 -0.012 0.000 0.752 78 L CB -0.512 41.562 42.059 0.025 0.000 0.896 78 L HN 0.306 nan 8.230 nan 0.000 0.433 79 L N -2.495 118.677 121.223 -0.084 0.000 2.162 79 L HA -0.121 4.250 4.340 0.050 0.000 0.205 79 L C 1.818 178.480 176.870 -0.346 0.000 1.086 79 L CA 1.227 55.904 54.840 -0.272 0.000 0.778 79 L CB -0.298 41.469 42.059 -0.486 0.000 0.928 79 L HN 0.224 nan 8.230 nan 0.000 0.446 80 Y N -1.092 119.209 120.300 0.002 0.000 2.430 80 Y HA 0.404 4.957 4.550 0.004 0.000 0.254 80 Y C 1.126 177.021 175.900 -0.009 0.000 1.088 80 Y CA -0.036 58.063 58.100 -0.001 0.000 1.267 80 Y CB 0.804 39.263 38.460 -0.000 0.000 1.204 80 Y HN -0.007 nan 8.280 nan 0.000 0.515 81 A N 0.634 123.525 122.820 0.119 0.000 3.176 81 A HA 0.169 4.520 4.320 0.050 0.000 0.265 81 A C -0.761 176.816 177.584 -0.012 0.000 0.936 81 A CA -0.528 51.539 52.037 0.050 0.000 1.033 81 A CB -0.396 18.626 19.000 0.037 0.000 1.158 81 A HN 0.188 nan 8.150 nan 0.000 0.485 82 N N 2.104 120.795 118.700 -0.015 0.000 2.438 82 N HA 0.086 4.856 4.740 0.050 0.000 0.267 82 N C -1.546 173.900 175.510 -0.106 0.000 1.222 82 N CA -0.657 52.358 53.050 -0.058 0.000 0.930 82 N CB 1.308 39.795 38.487 0.000 0.000 1.083 82 N HN 0.245 nan 8.380 nan 0.000 0.476 83 P HA 0.040 nan 4.420 nan 0.000 0.245 83 P C 0.761 177.924 177.300 -0.228 0.000 1.206 83 P CA 0.671 63.597 63.100 -0.290 0.000 0.781 83 P CB 0.082 31.527 31.700 -0.426 0.000 0.994 84 F N 0.433 120.386 119.950 0.005 0.000 2.317 84 F HA -0.072 4.485 4.527 0.050 0.000 0.293 84 F C 2.473 178.276 175.800 0.004 0.000 1.085 84 F CA 0.442 58.444 58.000 0.002 0.000 1.390 84 F CB -0.830 38.171 39.000 0.001 0.000 1.077 84 F HN -0.291 nan 8.300 nan 0.000 0.517 85 V N -1.314 118.708 119.914 0.180 0.000 2.469 85 V HA -0.158 3.993 4.120 0.050 0.000 0.251 85 V C 2.120 178.259 176.094 0.075 0.000 1.064 85 V CA 2.101 64.466 62.300 0.108 0.000 1.066 85 V CB -1.775 30.093 31.823 0.075 0.000 0.667 85 V HN 0.336 nan 8.190 nan 0.000 0.461 86 G N -0.050 108.786 108.800 0.061 0.000 2.551 86 G HA2 0.042 4.033 3.960 0.050 0.000 0.216 86 G HA3 0.042 4.033 3.960 0.050 0.000 0.216 86 G C 1.438 176.366 174.900 0.047 0.000 1.137 86 G CA 0.500 45.624 45.100 0.042 0.000 0.798 86 G HN 0.540 nan 8.290 nan 0.000 0.536 87 L N 0.228 121.493 121.223 0.071 0.000 2.552 87 L HA 0.246 4.616 4.340 0.050 0.000 0.227 87 L C 0.706 177.608 176.870 0.053 0.000 1.146 87 L CA -0.107 54.775 54.840 0.069 0.000 0.858 87 L CB -0.176 41.950 42.059 0.112 0.000 0.969 87 L HN 0.097 nan 8.230 nan 0.000 0.451 88 L N 0.501 121.755 121.223 0.052 0.000 2.319 88 L HA 0.397 4.767 4.340 0.050 0.000 0.280 88 L C 1.044 177.928 176.870 0.023 0.000 1.099 88 L CA 0.007 54.867 54.840 0.033 0.000 0.828 88 L CB 0.529 42.609 42.059 0.036 0.000 1.150 88 L HN 0.237 nan 8.230 nan 0.000 0.442 89 G N 0.000 108.808 108.800 0.013 0.000 5.446 89 G HA2 0.000 3.990 3.960 0.050 0.000 0.244 89 G HA3 0.000 3.990 3.960 0.050 0.000 0.244 89 G CA 0.000 45.105 45.100 0.009 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925