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_P 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 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.253 55.300 -0.078 0.000 0.988 1 M CB 0.000 32.487 32.600 -0.189 0.000 1.302 2 D N 1.927 122.366 120.400 0.065 0.000 2.383 2 D HA 0.330 4.970 4.640 0.000 0.000 0.248 2 D C 0.605 176.959 176.300 0.090 0.000 1.170 2 D CA -0.581 53.466 54.000 0.079 0.000 0.977 2 D CB 0.800 41.657 40.800 0.095 0.000 1.120 2 D HN 0.659 nan 8.370 nan 0.000 0.481 3 M N 0.623 120.265 119.600 0.070 0.000 2.288 3 M HA 0.095 4.575 4.480 0.000 0.000 0.266 3 M C 1.379 177.729 176.300 0.085 0.000 1.072 3 M CA 0.945 56.281 55.300 0.061 0.000 1.132 3 M CB -0.607 32.019 32.600 0.043 0.000 1.386 3 M HN 0.564 nan 8.290 nan 0.000 0.432 4 L N -0.457 120.821 121.223 0.093 0.000 2.093 4 L HA -0.088 4.252 4.340 0.000 0.000 0.208 4 L C 2.132 179.092 176.870 0.150 0.000 1.085 4 L CA 1.861 56.753 54.840 0.088 0.000 0.755 4 L CB -1.074 41.016 42.059 0.051 0.000 0.904 4 L HN 0.460 nan 8.230 nan 0.000 0.435 5 F N -0.417 119.532 119.950 -0.000 0.000 2.134 5 F HA -0.242 4.285 4.527 -0.000 0.000 0.299 5 F C 2.308 178.105 175.800 -0.005 0.000 1.097 5 F CA 0.903 58.901 58.000 -0.003 0.000 1.264 5 F CB 0.017 39.014 39.000 -0.005 0.000 1.001 5 F HN 0.228 nan 8.300 nan 0.000 0.479 6 A N 0.538 123.476 122.820 0.197 0.000 1.858 6 A HA -0.237 4.083 4.320 0.000 0.000 0.216 6 A C 2.115 179.751 177.584 0.087 0.000 1.190 6 A CA 1.920 53.996 52.037 0.066 0.000 0.617 6 A CB -0.704 18.306 19.000 0.018 0.000 0.827 6 A HN 0.384 nan 8.150 nan 0.000 0.443 7 K N -0.990 119.466 120.400 0.093 0.000 2.057 7 K HA -0.109 4.211 4.320 0.000 0.000 0.207 7 K C 2.168 178.818 176.600 0.083 0.000 1.049 7 K CA 1.738 58.072 56.287 0.078 0.000 0.931 7 K CB -0.509 32.030 32.500 0.065 0.000 0.714 7 K HN 0.482 nan 8.250 nan 0.000 0.440 8 T N 1.156 115.771 114.554 0.103 0.000 2.665 8 T HA -0.158 4.192 4.350 0.000 0.000 0.268 8 T C 1.948 176.706 174.700 0.096 0.000 1.035 8 T CA 1.751 63.902 62.100 0.084 0.000 1.151 8 T CB -0.308 68.599 68.868 0.064 0.000 0.862 8 T HN 0.225 nan 8.240 nan 0.000 0.438 9 V N 0.582 120.585 119.914 0.148 0.000 2.548 9 V HA -0.029 4.091 4.120 0.000 0.000 0.249 9 V C 2.282 178.399 176.094 0.038 0.000 1.055 9 V CA 1.243 63.606 62.300 0.105 0.000 1.065 9 V CB -0.620 31.282 31.823 0.131 0.000 0.681 9 V HN 0.337 nan 8.190 nan 0.000 0.462 10 V N 0.286 120.217 119.914 0.029 0.000 2.358 10 V HA -0.160 3.960 4.120 0.000 0.000 0.246 10 V C 2.549 178.674 176.094 0.052 0.000 1.047 10 V CA 2.453 64.755 62.300 0.003 0.000 1.035 10 V CB -0.371 31.465 31.823 0.022 0.000 0.658 10 V HN 0.545 nan 8.190 nan 0.000 0.452 11 L N -0.225 121.036 121.223 0.063 0.000 2.109 11 L HA -0.080 4.260 4.340 0.000 0.000 0.207 11 L C 2.716 179.608 176.870 0.037 0.000 1.086 11 L CA 1.355 56.229 54.840 0.057 0.000 0.760 11 L CB -0.808 41.275 42.059 0.041 0.000 0.910 11 L HN 0.344 nan 8.230 nan 0.000 0.437 12 A N 0.317 123.155 122.820 0.031 0.000 1.908 12 A HA -0.206 4.114 4.320 0.000 0.000 0.218 12 A C 2.531 180.126 177.584 0.018 0.000 1.181 12 A CA 1.877 53.926 52.037 0.021 0.000 0.627 12 A CB -0.699 18.315 19.000 0.023 0.000 0.818 12 A HN 0.400 nan 8.150 nan 0.000 0.445 13 A N -0.701 122.128 122.820 0.015 0.000 1.930 13 A HA -0.032 4.288 4.320 0.000 0.000 0.217 13 A C 2.417 180.021 177.584 0.032 0.000 1.175 13 A CA 1.944 53.984 52.037 0.005 0.000 0.627 13 A CB -0.783 18.196 19.000 -0.036 0.000 0.815 13 A HN 0.454 nan 8.150 nan 0.000 0.443 14 S N 0.040 115.778 115.700 0.064 0.000 2.368 14 S HA -0.066 4.404 4.470 0.000 0.000 0.225 14 S C 2.312 176.941 174.600 0.049 0.000 1.030 14 S CA 1.186 59.445 58.200 0.099 0.000 0.999 14 S CB -0.478 62.799 63.200 0.129 0.000 0.844 14 S HN 0.800 nan 8.310 nan 0.000 0.459 15 A N 1.217 124.052 122.820 0.024 0.000 1.883 15 A HA -0.073 4.247 4.320 0.000 0.000 0.217 15 A C 2.357 179.948 177.584 0.012 0.000 1.186 15 A CA 1.678 53.718 52.037 0.006 0.000 0.624 15 A CB -0.986 18.012 19.000 -0.003 0.000 0.822 15 A HN 0.345 nan 8.150 nan 0.000 0.444 16 V N -0.090 119.834 119.914 0.016 0.000 2.343 16 V HA -0.180 3.940 4.120 0.000 0.000 0.247 16 V C 2.818 178.925 176.094 0.022 0.000 1.051 16 V CA 1.979 64.288 62.300 0.015 0.000 1.036 16 V CB -1.468 30.362 31.823 0.012 0.000 0.654 16 V HN 0.626 nan 8.190 nan 0.000 0.451 17 G N -0.465 108.355 108.800 0.033 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 1.775 176.700 174.900 0.042 0.000 1.158 17 G CA 1.086 46.213 45.100 0.044 0.000 0.771 17 G HN 0.605 nan 8.290 nan 0.000 0.545 18 A N 0.924 123.766 122.820 0.036 0.000 1.877 18 A HA 0.151 4.471 4.320 0.000 0.000 0.216 18 A C 2.739 180.338 177.584 0.024 0.000 1.186 18 A CA 2.156 54.210 52.037 0.028 0.000 0.620 18 A CB -1.170 17.837 19.000 0.012 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 0.018 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 1.560 176.472 174.900 0.019 0.000 1.146 19 G CA 1.670 46.780 45.100 0.016 0.000 0.769 19 G HN 0.438 nan 8.290 nan 0.000 0.547 20 T N 1.688 116.255 114.554 0.021 0.000 2.746 20 T HA 0.017 4.367 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 1.446 63.559 62.100 0.022 0.000 1.142 20 T CB -0.395 68.486 68.868 0.022 0.000 0.866 20 T HN 0.373 nan 8.240 nan 0.000 0.444 21 A N 1.957 124.797 122.820 0.032 0.000 1.948 21 A HA -0.098 4.222 4.320 0.000 0.000 0.220 21 A C 2.199 179.804 177.584 0.035 0.000 1.177 21 A CA 1.378 53.439 52.037 0.039 0.000 0.636 21 A CB -0.585 18.442 19.000 0.046 0.000 0.815 21 A HN 0.346 nan 8.150 nan 0.000 0.449 22 M N -0.527 119.090 119.600 0.030 0.000 2.549 22 M HA 0.050 4.530 4.480 0.000 0.000 0.260 22 M C 1.776 178.087 176.300 0.019 0.000 1.076 22 M CA 0.702 56.017 55.300 0.025 0.000 1.090 22 M CB -1.100 31.513 32.600 0.023 0.000 1.418 22 M HN 0.438 nan 8.290 nan 0.000 0.486 23 I N 0.414 120.996 120.570 0.019 0.000 2.454 23 I HA -0.244 3.926 4.170 0.000 0.000 0.254 23 I C 2.497 178.622 176.117 0.013 0.000 1.156 23 I CA 0.887 62.196 61.300 0.015 0.000 1.433 23 I CB -0.552 37.457 38.000 0.015 0.000 1.082 23 I HN 0.228 nan 8.210 nan 0.000 0.432 24 A N 1.094 123.924 122.820 0.017 0.000 2.032 24 A HA -0.193 4.128 4.320 0.000 0.000 0.221 24 A C 2.393 179.979 177.584 0.003 0.000 1.165 24 A CA 1.810 53.855 52.037 0.014 0.000 0.645 24 A CB -1.357 17.656 19.000 0.023 0.000 0.807 24 A HN 0.490 nan 8.150 nan 0.000 0.453 25 G N -0.159 108.643 108.800 0.004 0.000 2.527 25 G HA2 -0.158 3.802 3.960 0.000 0.000 0.219 25 G HA3 -0.158 3.802 3.960 0.000 0.000 0.219 25 G C 1.355 176.254 174.900 -0.002 0.000 1.117 25 G CA 0.926 46.025 45.100 -0.002 0.000 0.759 25 G HN 0.551 nan 8.290 nan 0.000 0.556 26 I N 1.132 121.702 120.570 0.001 0.000 2.208 26 I HA -0.139 4.031 4.170 0.000 0.000 0.245 26 I C 3.048 179.165 176.117 -0.001 0.000 1.097 26 I CA 1.083 62.384 61.300 0.002 0.000 1.363 26 I CB -0.422 37.580 38.000 0.003 0.000 1.051 26 I HN 0.244 nan 8.210 nan 0.000 0.413 27 G N 1.517 110.314 108.800 -0.005 0.000 2.453 27 G HA2 -0.174 3.786 3.960 0.000 0.000 0.215 27 G HA3 -0.174 3.786 3.960 0.000 0.000 0.215 27 G C -0.525 174.370 174.900 -0.010 0.000 1.201 27 G CA 0.751 45.845 45.100 -0.009 0.000 0.784 27 G HN 0.295 nan 8.290 nan 0.000 0.545 28 P HA -0.068 nan 4.420 nan 0.000 0.216 28 P C 2.106 179.406 177.300 0.000 0.000 1.150 28 P CA 1.768 64.859 63.100 -0.015 0.000 0.843 28 P CB -0.449 31.233 31.700 -0.029 0.000 0.787 29 G N -0.450 108.352 108.800 0.002 0.000 2.418 29 G HA2 -0.228 3.733 3.960 0.000 0.000 0.217 29 G HA3 -0.228 3.733 3.960 0.000 0.000 0.217 29 G C 1.604 176.517 174.900 0.021 0.000 1.158 29 G CA 0.806 45.912 45.100 0.010 0.000 0.771 29 G HN 0.160 nan 8.290 nan 0.000 0.545 30 V N 1.424 121.350 119.914 0.020 0.000 2.244 30 V HA -0.038 4.082 4.120 0.000 0.000 0.244 30 V C 3.140 179.267 176.094 0.054 0.000 1.042 30 V CA 2.129 64.447 62.300 0.031 0.000 1.006 30 V CB -1.151 30.680 31.823 0.013 0.000 0.641 30 V HN 0.426 nan 8.190 nan 0.000 0.446 31 G N -1.224 107.598 108.800 0.036 0.000 2.402 31 G HA2 -0.242 3.718 3.960 0.000 0.000 0.216 31 G HA3 -0.242 3.718 3.960 0.000 0.000 0.216 31 G C 1.508 176.469 174.900 0.100 0.000 1.162 31 G CA 0.686 45.818 45.100 0.053 0.000 0.777 31 G HN 0.551 nan 8.290 nan 0.000 0.539 32 Q N 0.006 119.842 119.800 0.060 0.000 2.167 32 Q HA 0.006 4.346 4.340 0.000 0.000 0.202 32 Q C 2.791 178.824 176.000 0.055 0.000 0.970 32 Q CA 0.896 56.730 55.803 0.051 0.000 0.855 32 Q CB -0.229 28.522 28.738 0.022 0.000 0.911 32 Q HN 0.463 nan 8.270 nan 0.000 0.438 33 G N 0.010 108.847 108.800 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 1.151 176.088 174.900 0.061 0.000 1.150 33 G CA 0.537 45.666 45.100 0.049 0.000 0.776 33 G HN 0.360 nan 8.290 nan 0.000 0.542 34 Y N 2.048 122.344 120.300 -0.006 0.000 2.097 34 Y HA -0.090 4.460 4.550 0.000 0.000 0.282 34 Y C 2.948 178.845 175.900 -0.005 0.000 1.152 34 Y CA 1.837 59.934 58.100 -0.005 0.000 1.136 34 Y CB -0.462 37.995 38.460 -0.005 0.000 0.975 34 Y HN 0.242 nan 8.280 nan 0.000 0.498 35 A N 0.588 123.458 122.820 0.082 0.000 1.948 35 A HA -0.202 4.118 4.320 0.000 0.000 0.220 35 A C 2.407 179.938 177.584 -0.088 0.000 1.177 35 A CA 2.174 54.207 52.037 -0.008 0.000 0.636 35 A CB -1.580 17.460 19.000 0.067 0.000 0.815 35 A HN 0.673 nan 8.150 nan 0.000 0.449 36 A N -0.633 122.151 122.820 -0.059 0.000 1.930 36 A HA 0.151 4.471 4.320 0.000 0.000 0.217 36 A C 2.399 179.924 177.584 -0.098 0.000 1.175 36 A CA 1.862 53.863 52.037 -0.060 0.000 0.627 36 A CB -1.307 17.674 19.000 -0.031 0.000 0.815 36 A HN 0.725 nan 8.150 nan 0.000 0.443 37 G N -0.086 108.626 108.800 -0.147 0.000 2.418 37 G HA2 -0.193 3.768 3.960 0.000 0.000 0.217 37 G HA3 -0.193 3.768 3.960 0.000 0.000 0.217 37 G C 1.577 176.352 174.900 -0.207 0.000 1.158 37 G CA 1.009 46.008 45.100 -0.169 0.000 0.771 37 G HN 0.406 nan 8.290 nan 0.000 0.545 38 K N 1.123 121.334 120.400 -0.316 0.000 2.097 38 K HA 0.058 4.378 4.320 0.000 0.000 0.206 38 K C 2.814 179.334 176.600 -0.135 0.000 1.049 38 K CA 1.150 57.286 56.287 -0.252 0.000 0.933 38 K CB -0.844 31.469 32.500 -0.311 0.000 0.717 38 K HN 0.274 nan 8.250 nan 0.000 0.442 39 A N 1.196 123.950 122.820 -0.110 0.000 1.933 39 A HA -0.114 4.206 4.320 0.000 0.000 0.218 39 A C 2.553 180.103 177.584 -0.056 0.000 1.175 39 A CA 1.531 53.529 52.037 -0.065 0.000 0.628 39 A CB -0.646 18.324 19.000 -0.050 0.000 0.814 39 A HN 0.054 nan 8.150 nan 0.000 0.444 40 V N 0.043 119.919 119.914 -0.064 0.000 2.261 40 V HA -0.297 3.823 4.120 0.000 0.000 0.246 40 V C 2.557 178.623 176.094 -0.047 0.000 1.047 40 V CA 2.411 64.681 62.300 -0.050 0.000 1.015 40 V CB -0.778 31.015 31.823 -0.051 0.000 0.642 40 V HN 0.839 nan 8.190 nan 0.000 0.446 41 E N 0.170 120.334 120.200 -0.060 0.000 2.086 41 E HA -0.272 4.078 4.350 0.000 0.000 0.200 41 E C 2.229 178.804 176.600 -0.041 0.000 1.012 41 E CA 2.185 58.553 56.400 -0.052 0.000 0.812 41 E CB -0.229 29.429 29.700 -0.070 0.000 0.743 41 E HN 0.570 nan 8.360 nan 0.000 0.453 42 S N -0.078 115.595 115.700 -0.044 0.000 2.357 42 S HA -0.135 4.335 4.470 0.000 0.000 0.221 42 S C 2.147 176.732 174.600 -0.025 0.000 1.031 42 S CA 1.188 59.369 58.200 -0.032 0.000 0.982 42 S CB -0.257 62.923 63.200 -0.033 0.000 0.853 42 S HN 0.451 nan 8.310 nan 0.000 0.458 43 V N 1.079 120.977 119.914 -0.026 0.000 2.392 43 V HA -0.120 4.000 4.120 0.000 0.000 0.249 43 V C 2.346 178.429 176.094 -0.018 0.000 1.059 43 V CA 1.580 63.868 62.300 -0.020 0.000 1.051 43 V CB -1.604 30.208 31.823 -0.019 0.000 0.658 43 V HN 0.421 nan 8.190 nan 0.000 0.455 44 A N 0.429 123.237 122.820 -0.020 0.000 1.972 44 A HA -0.136 4.184 4.320 0.000 0.000 0.219 44 A C 2.522 180.098 177.584 -0.014 0.000 1.169 44 A CA 1.947 53.974 52.037 -0.017 0.000 0.635 44 A CB -0.519 18.470 19.000 -0.019 0.000 0.810 44 A HN 0.619 nan 8.150 nan 0.000 0.446 45 R N -1.553 118.938 120.500 -0.015 0.000 2.225 45 R HA 0.150 4.490 4.340 0.000 0.000 0.194 45 R C -0.006 176.288 176.300 -0.010 0.000 0.957 45 R CA 0.589 56.681 56.100 -0.012 0.000 1.042 45 R CB 0.220 30.512 30.300 -0.014 0.000 1.004 45 R HN 0.441 nan 8.270 nan 0.000 0.509 46 Q N -0.190 119.603 119.800 -0.011 0.000 3.230 46 Q HA 0.239 4.579 4.340 0.000 0.000 0.303 46 Q C -2.268 173.726 176.000 -0.009 0.000 0.884 46 Q CA -1.592 54.205 55.803 -0.009 0.000 0.859 46 Q CB 2.144 30.877 28.738 -0.009 0.000 1.432 46 Q HN 0.135 nan 8.270 nan 0.000 0.403 47 P HA -0.228 nan 4.420 nan 0.000 0.217 47 P C 0.417 177.712 177.300 -0.007 0.000 1.148 47 P CA 1.316 64.411 63.100 -0.009 0.000 0.828 47 P CB 0.364 32.059 31.700 -0.008 0.000 0.783 48 E N -0.794 119.402 120.200 -0.006 0.000 2.338 48 E HA -0.019 4.331 4.350 0.000 0.000 0.197 48 E C 1.389 177.986 176.600 -0.005 0.000 1.007 48 E CA 0.691 57.088 56.400 -0.005 0.000 0.849 48 E CB -0.264 29.434 29.700 -0.004 0.000 0.774 48 E HN 0.206 nan 8.360 nan 0.000 0.506 49 A N 1.108 123.925 122.820 -0.006 0.000 2.460 49 A HA 0.056 4.376 4.320 0.000 0.000 0.258 49 A C 1.674 179.254 177.584 -0.007 0.000 1.300 49 A CA -0.228 51.805 52.037 -0.006 0.000 0.913 49 A CB -0.089 18.907 19.000 -0.006 0.000 1.031 49 A HN -0.011 nan 8.150 nan 0.000 0.512 50 K N 0.254 120.649 120.400 -0.008 0.000 2.103 50 K HA -0.142 4.178 4.320 0.000 0.000 0.207 50 K C 1.925 178.521 176.600 -0.008 0.000 1.048 50 K CA 1.555 57.837 56.287 -0.009 0.000 0.930 50 K CB -0.353 32.142 32.500 -0.009 0.000 0.716 50 K HN 0.438 nan 8.250 nan 0.000 0.444 51 G N 1.163 109.959 108.800 -0.006 0.000 2.453 51 G HA2 -0.256 3.704 3.960 0.000 0.000 0.215 51 G HA3 -0.256 3.704 3.960 0.000 0.000 0.215 51 G C 1.049 175.947 174.900 -0.004 0.000 1.201 51 G CA 1.120 46.217 45.100 -0.005 0.000 0.784 51 G HN 0.325 nan 8.290 nan 0.000 0.545 52 D N 0.457 120.855 120.400 -0.004 0.000 2.144 52 D HA -0.041 4.600 4.640 0.000 0.000 0.200 52 D C 2.543 178.840 176.300 -0.004 0.000 0.978 52 D CA 0.331 54.330 54.000 -0.003 0.000 0.833 52 D CB -0.141 40.658 40.800 -0.002 0.000 0.961 52 D HN 0.369 nan 8.370 nan 0.000 0.470 53 I N 0.598 121.164 120.570 -0.007 0.000 2.127 53 I HA -0.252 3.918 4.170 0.000 0.000 0.241 53 I C 2.403 178.514 176.117 -0.010 0.000 1.075 53 I CA 0.960 62.254 61.300 -0.010 0.000 1.334 53 I CB -0.107 37.884 38.000 -0.014 0.000 1.040 53 I HN -0.052 nan 8.210 nan 0.000 0.405 54 I N 0.200 120.764 120.570 -0.009 0.000 2.286 54 I HA -0.262 3.908 4.170 0.000 0.000 0.245 54 I C 2.752 178.866 176.117 -0.005 0.000 1.104 54 I CA 1.548 62.843 61.300 -0.009 0.000 1.397 54 I CB -0.271 37.724 38.000 -0.009 0.000 1.072 54 I HN 0.329 nan 8.210 nan 0.000 0.417 55 S N -0.307 115.391 115.700 -0.004 0.000 2.383 55 S HA -0.166 4.304 4.470 0.000 0.000 0.227 55 S C 1.982 176.582 174.600 -0.000 0.000 1.026 55 S CA 1.724 59.923 58.200 -0.002 0.000 0.981 55 S CB -0.848 62.351 63.200 -0.001 0.000 0.818 55 S HN 0.344 nan 8.310 nan 0.000 0.472 56 T N 2.347 116.901 114.554 0.000 0.000 2.777 56 T HA 0.026 4.376 4.350 0.000 0.000 0.266 56 T C 1.741 176.444 174.700 0.004 0.000 1.040 56 T CA 1.483 63.585 62.100 0.003 0.000 1.141 56 T CB -0.420 68.450 68.868 0.004 0.000 0.868 56 T HN 0.443 nan 8.240 nan 0.000 0.444 57 M N 0.959 120.559 119.600 0.000 0.000 2.080 57 M HA -0.122 4.358 4.480 0.000 0.000 0.260 57 M C 2.188 178.490 176.300 0.002 0.000 1.068 57 M CA 1.687 56.986 55.300 -0.000 0.000 1.109 57 M CB -0.340 32.255 32.600 -0.009 0.000 1.342 57 M HN 0.092 nan 8.290 nan 0.000 0.405 58 V N 0.833 120.746 119.914 -0.000 0.000 2.343 58 V HA -0.292 3.828 4.120 0.000 0.000 0.247 58 V C 2.437 178.531 176.094 0.001 0.000 1.051 58 V CA 1.633 63.933 62.300 -0.001 0.000 1.036 58 V CB -0.712 31.110 31.823 -0.002 0.000 0.654 58 V HN 0.562 nan 8.190 nan 0.000 0.451 59 L N 0.228 121.453 121.223 0.002 0.000 1.994 59 L HA -0.135 4.205 4.340 0.000 0.000 0.208 59 L C 2.421 179.294 176.870 0.005 0.000 1.071 59 L CA 2.236 57.078 54.840 0.003 0.000 0.745 59 L CB -0.924 41.138 42.059 0.005 0.000 0.892 59 L HN 0.459 nan 8.230 nan 0.000 0.431 60 G N -1.477 107.329 108.800 0.009 0.000 2.408 60 G HA2 -0.246 3.714 3.960 0.000 0.000 0.217 60 G HA3 -0.246 3.714 3.960 0.000 0.000 0.217 60 G C 1.402 176.309 174.900 0.012 0.000 1.150 60 G CA 0.290 45.398 45.100 0.014 0.000 0.776 60 G HN 0.443 nan 8.290 nan 0.000 0.542 61 Q N 0.111 119.917 119.800 0.010 0.000 2.119 61 Q HA 0.009 4.349 4.340 0.000 0.000 0.201 61 Q C 3.030 179.026 176.000 -0.007 0.000 0.972 61 Q CA 1.097 56.904 55.803 0.005 0.000 0.847 61 Q CB -0.238 28.503 28.738 0.005 0.000 0.903 61 Q HN 0.472 nan 8.270 nan 0.000 0.433 62 A N 0.387 123.202 122.820 -0.008 0.000 1.883 62 A HA -0.173 4.147 4.320 0.000 0.000 0.217 62 A C 2.327 179.896 177.584 -0.025 0.000 1.186 62 A CA 1.540 53.568 52.037 -0.016 0.000 0.624 62 A CB -0.841 18.154 19.000 -0.009 0.000 0.822 62 A HN 0.223 nan 8.150 nan 0.000 0.444 63 V N -0.155 119.749 119.914 -0.017 0.000 2.332 63 V HA -0.272 3.848 4.120 0.000 0.000 0.248 63 V C 2.987 179.056 176.094 -0.042 0.000 1.055 63 V CA 2.002 64.288 62.300 -0.022 0.000 1.038 63 V CB -1.201 30.618 31.823 -0.006 0.000 0.651 63 V HN 0.623 nan 8.190 nan 0.000 0.450 64 A N -0.387 122.414 122.820 -0.031 0.000 2.121 64 A HA -0.206 4.114 4.320 0.000 0.000 0.218 64 A C 2.128 179.672 177.584 -0.065 0.000 1.154 64 A CA 1.717 53.731 52.037 -0.038 0.000 0.679 64 A CB -0.420 18.572 19.000 -0.013 0.000 0.795 64 A HN 0.593 nan 8.150 nan 0.000 0.458 65 E N 0.607 120.763 120.200 -0.073 0.000 2.285 65 E HA -0.108 4.243 4.350 0.000 0.000 0.194 65 E C 2.081 178.579 176.600 -0.171 0.000 0.997 65 E CA 1.221 57.567 56.400 -0.091 0.000 0.845 65 E CB -0.269 29.393 29.700 -0.063 0.000 0.782 65 E HN 0.670 nan 8.360 nan 0.000 0.491 66 S N -0.646 114.913 115.700 -0.235 0.000 2.374 66 S HA -0.254 4.216 4.470 0.000 0.000 0.227 66 S C 2.180 176.256 174.600 -0.874 0.000 1.037 66 S CA 1.828 59.748 58.200 -0.467 0.000 1.024 66 S CB -1.367 61.589 63.200 -0.407 0.000 0.861 66 S HN 0.454 nan 8.310 nan 0.000 0.456 67 T N -1.397 112.797 114.554 -0.601 0.000 2.995 67 T HA 0.197 4.547 4.350 0.000 0.000 0.269 67 T C 1.950 176.525 174.700 -0.207 0.000 1.091 67 T CA 0.938 62.767 62.100 -0.453 0.000 1.128 67 T CB -0.986 67.799 68.868 -0.138 0.000 0.891 67 T HN 0.484 nan 8.240 nan 0.000 0.492 68 G N 1.796 110.495 108.800 -0.170 0.000 2.408 68 G HA2 -0.023 3.937 3.960 0.000 0.000 0.217 68 G HA3 -0.023 3.937 3.960 0.000 0.000 0.217 68 G C 1.463 176.327 174.900 -0.059 0.000 1.150 68 G CA 0.535 45.588 45.100 -0.079 0.000 0.776 68 G HN 0.443 nan 8.290 nan 0.000 0.542 69 I N 0.327 120.830 120.570 -0.112 0.000 2.252 69 I HA -0.080 4.090 4.170 0.000 0.000 0.245 69 I C 2.532 178.698 176.117 0.083 0.000 1.102 69 I CA 0.684 61.964 61.300 -0.034 0.000 1.385 69 I CB -1.189 36.778 38.000 -0.055 0.000 1.064 69 I HN 0.141 nan 8.210 nan 0.000 0.414 70 Y N 1.276 121.583 120.300 0.011 0.000 2.128 70 Y HA -0.161 4.389 4.550 0.000 0.000 0.284 70 Y C 3.029 178.936 175.900 0.013 0.000 1.154 70 Y CA 0.817 58.923 58.100 0.010 0.000 1.149 70 Y CB -1.531 36.935 38.460 0.009 0.000 0.976 70 Y HN 0.102 nan 8.280 nan 0.000 0.505 71 S N 0.126 115.927 115.700 0.168 0.000 2.359 71 S HA -0.181 4.289 4.470 0.000 0.000 0.224 71 S C 2.143 176.790 174.600 0.079 0.000 1.035 71 S CA 1.351 59.611 58.200 0.101 0.000 1.018 71 S CB -0.786 62.453 63.200 0.065 0.000 0.876 71 S HN 0.372 nan 8.310 nan 0.000 0.448 72 L N 1.731 122.995 121.223 0.069 0.000 2.042 72 L HA -0.060 4.281 4.340 0.000 0.000 0.210 72 L C 2.140 179.052 176.870 0.071 0.000 1.076 72 L CA 1.576 56.453 54.840 0.060 0.000 0.749 72 L CB -0.653 41.434 42.059 0.047 0.000 0.893 72 L HN 0.131 nan 8.230 nan 0.000 0.432 73 V N -0.385 119.580 119.914 0.085 0.000 2.358 73 V HA -0.266 3.854 4.120 0.000 0.000 0.246 73 V C 2.505 178.634 176.094 0.059 0.000 1.047 73 V CA 1.548 63.894 62.300 0.076 0.000 1.035 73 V CB -0.509 31.367 31.823 0.088 0.000 0.658 73 V HN 0.369 nan 8.190 nan 0.000 0.452 74 I N 0.622 121.228 120.570 0.059 0.000 2.226 74 I HA -0.224 3.946 4.170 0.000 0.000 0.245 74 I C 2.702 178.841 176.117 0.037 0.000 1.100 74 I CA 2.003 63.327 61.300 0.039 0.000 1.374 74 I CB -1.642 36.386 38.000 0.046 0.000 1.057 74 I HN 0.310 nan 8.210 nan 0.000 0.413 75 A N 0.691 123.539 122.820 0.046 0.000 1.902 75 A HA -0.161 4.159 4.320 0.000 0.000 0.217 75 A C 2.389 179.996 177.584 0.039 0.000 1.181 75 A CA 1.338 53.398 52.037 0.038 0.000 0.623 75 A CB -0.821 18.203 19.000 0.040 0.000 0.818 75 A HN 0.417 nan 8.150 nan 0.000 0.443 76 L N -0.843 120.425 121.223 0.075 0.000 2.217 76 L HA -0.089 4.251 4.340 0.000 0.000 0.211 76 L C 2.376 179.319 176.870 0.122 0.000 1.107 76 L CA 0.652 55.577 54.840 0.142 0.000 0.783 76 L CB -0.388 41.772 42.059 0.167 0.000 0.919 76 L HN 0.380 nan 8.230 nan 0.000 0.442 77 I N -0.253 120.351 120.570 0.058 0.000 2.163 77 I HA -0.314 3.856 4.170 0.000 0.000 0.240 77 I C 2.376 178.483 176.117 -0.018 0.000 1.081 77 I CA 1.360 62.670 61.300 0.017 0.000 1.353 77 I CB -0.185 37.802 38.000 -0.021 0.000 1.054 77 I HN 0.168 nan 8.210 nan 0.000 0.407 78 L N 0.130 121.338 121.223 -0.024 0.000 2.079 78 L HA -0.241 4.099 4.340 0.000 0.000 0.210 78 L C 2.404 179.242 176.870 -0.053 0.000 1.081 78 L CA 1.366 56.190 54.840 -0.027 0.000 0.752 78 L CB -0.490 41.579 42.059 0.015 0.000 0.896 78 L HN 0.302 nan 8.230 nan 0.000 0.433 79 L N -2.478 118.682 121.223 -0.106 0.000 2.162 79 L HA -0.122 4.218 4.340 0.000 0.000 0.205 79 L C 1.799 178.441 176.870 -0.379 0.000 1.086 79 L CA 1.223 55.889 54.840 -0.289 0.000 0.778 79 L CB -0.281 41.483 42.059 -0.492 0.000 0.928 79 L HN 0.228 nan 8.230 nan 0.000 0.446 80 Y N -1.133 119.167 120.300 -0.001 0.000 2.430 80 Y HA 0.404 4.954 4.550 0.000 0.000 0.254 80 Y C 1.107 176.999 175.900 -0.012 0.000 1.088 80 Y CA -0.031 58.067 58.100 -0.003 0.000 1.267 80 Y CB 0.784 39.242 38.460 -0.002 0.000 1.204 80 Y HN -0.011 nan 8.280 nan 0.000 0.515 81 A N 0.651 123.528 122.820 0.095 0.000 3.308 81 A HA 0.173 4.493 4.320 0.000 0.000 0.275 81 A C -0.749 176.820 177.584 -0.025 0.000 0.950 81 A CA -0.533 51.526 52.037 0.037 0.000 0.987 81 A CB -0.392 18.626 19.000 0.030 0.000 1.146 81 A HN 0.184 nan 8.150 nan 0.000 0.488 82 N N 2.134 120.816 118.700 -0.030 0.000 2.438 82 N HA 0.085 4.826 4.740 0.000 0.000 0.267 82 N C -1.536 173.898 175.510 -0.126 0.000 1.222 82 N CA -0.678 52.326 53.050 -0.076 0.000 0.930 82 N CB 1.302 39.780 38.487 -0.015 0.000 1.083 82 N HN 0.250 nan 8.380 nan 0.000 0.476 83 P HA 0.038 nan 4.420 nan 0.000 0.245 83 P C 0.752 177.905 177.300 -0.245 0.000 1.206 83 P CA 0.666 63.582 63.100 -0.307 0.000 0.781 83 P CB 0.080 31.523 31.700 -0.429 0.000 0.994 84 F N 0.460 120.413 119.950 0.004 0.000 2.317 84 F HA -0.070 4.457 4.527 0.000 0.000 0.293 84 F C 2.494 178.296 175.800 0.004 0.000 1.085 84 F CA 0.472 58.474 58.000 0.003 0.000 1.390 84 F CB -0.913 38.088 39.000 0.002 0.000 1.077 84 F HN -0.289 nan 8.300 nan 0.000 0.517 85 V N -1.242 118.774 119.914 0.170 0.000 2.469 85 V HA -0.154 3.966 4.120 0.000 0.000 0.251 85 V C 2.108 178.246 176.094 0.072 0.000 1.064 85 V CA 2.130 64.493 62.300 0.105 0.000 1.066 85 V CB -1.752 30.114 31.823 0.072 0.000 0.667 85 V HN 0.333 nan 8.190 nan 0.000 0.461 86 G N 0.009 108.843 108.800 0.057 0.000 2.511 86 G HA2 0.037 3.997 3.960 0.000 0.000 0.217 86 G HA3 0.037 3.997 3.960 0.000 0.000 0.217 86 G C 1.436 176.363 174.900 0.045 0.000 1.133 86 G CA 0.545 45.668 45.100 0.039 0.000 0.792 86 G HN 0.548 nan 8.290 nan 0.000 0.539 87 L N 0.231 121.495 121.223 0.069 0.000 2.552 87 L HA 0.249 4.589 4.340 0.000 0.000 0.227 87 L C 0.694 177.596 176.870 0.054 0.000 1.146 87 L CA -0.113 54.768 54.840 0.068 0.000 0.858 87 L CB -0.194 41.930 42.059 0.108 0.000 0.969 87 L HN 0.091 nan 8.230 nan 0.000 0.451 88 L N 0.544 121.799 121.223 0.054 0.000 2.319 88 L HA 0.410 4.750 4.340 0.000 0.000 0.280 88 L C 1.050 177.935 176.870 0.025 0.000 1.099 88 L CA -0.005 54.857 54.840 0.036 0.000 0.828 88 L CB 0.513 42.596 42.059 0.041 0.000 1.150 88 L HN 0.237 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 45.106 45.100 0.011 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925