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_r 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 0.000 176.317 176.300 0.028 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 1 M CB 0.000 32.495 32.600 -0.174 0.000 1.302 2 D N 2.756 123.217 120.400 0.102 0.000 2.340 2 D HA 0.383 5.023 4.640 0.000 0.000 0.251 2 D C 0.674 177.025 176.300 0.085 0.000 1.080 2 D CA -0.700 53.351 54.000 0.085 0.000 0.971 2 D CB 1.055 41.910 40.800 0.092 0.000 1.137 2 D HN 0.711 nan 8.370 nan 0.000 0.475 3 M N 1.086 120.722 119.600 0.059 0.000 2.213 3 M HA 0.014 4.494 4.480 0.000 0.000 0.263 3 M C 1.351 177.696 176.300 0.076 0.000 1.062 3 M CA 1.120 56.450 55.300 0.050 0.000 1.105 3 M CB -0.660 31.962 32.600 0.037 0.000 1.385 3 M HN 0.622 nan 8.290 nan 0.000 0.417 4 L N -0.582 120.696 121.223 0.092 0.000 2.017 4 L HA -0.140 4.200 4.340 0.000 0.000 0.208 4 L C 2.210 179.182 176.870 0.171 0.000 1.073 4 L CA 1.911 56.810 54.840 0.098 0.000 0.745 4 L CB -1.138 40.961 42.059 0.066 0.000 0.894 4 L HN 0.475 nan 8.230 nan 0.000 0.432 5 F N -0.452 119.497 119.950 -0.002 0.000 2.134 5 F HA -0.272 4.255 4.527 0.000 0.000 0.299 5 F C 2.280 178.076 175.800 -0.007 0.000 1.097 5 F CA 0.854 58.851 58.000 -0.005 0.000 1.264 5 F CB 0.049 39.046 39.000 -0.006 0.000 1.001 5 F HN 0.235 nan 8.300 nan 0.000 0.479 6 A N 0.580 123.453 122.820 0.088 0.000 1.877 6 A HA -0.234 4.086 4.320 0.000 0.000 0.216 6 A C 2.109 179.710 177.584 0.028 0.000 1.186 6 A CA 1.864 53.883 52.037 -0.029 0.000 0.620 6 A CB -0.639 18.338 19.000 -0.039 0.000 0.822 6 A HN 0.399 nan 8.150 nan 0.000 0.443 7 K N -0.997 119.442 120.400 0.065 0.000 2.097 7 K HA -0.072 4.248 4.320 0.000 0.000 0.205 7 K C 2.126 178.770 176.600 0.074 0.000 1.050 7 K CA 1.546 57.871 56.287 0.063 0.000 0.938 7 K CB -0.424 32.112 32.500 0.060 0.000 0.718 7 K HN 0.464 nan 8.250 nan 0.000 0.442 8 T N 1.329 115.949 114.554 0.110 0.000 2.635 8 T HA -0.161 4.189 4.350 0.000 0.000 0.267 8 T C 2.023 176.785 174.700 0.102 0.000 1.040 8 T CA 1.897 64.061 62.100 0.108 0.000 1.156 8 T CB -0.338 68.608 68.868 0.131 0.000 0.863 8 T HN 0.247 nan 8.240 nan 0.000 0.430 9 V N -0.050 119.942 119.914 0.130 0.000 2.591 9 V HA 0.020 4.140 4.120 0.000 0.000 0.249 9 V C 2.298 178.395 176.094 0.006 0.000 1.053 9 V CA 1.110 63.456 62.300 0.076 0.000 1.068 9 V CB -0.733 31.137 31.823 0.079 0.000 0.689 9 V HN 0.317 nan 8.190 nan 0.000 0.462 10 V N 0.131 120.039 119.914 -0.010 0.000 2.453 10 V HA -0.094 4.026 4.120 0.000 0.000 0.247 10 V C 2.532 178.635 176.094 0.014 0.000 1.048 10 V CA 2.249 64.520 62.300 -0.048 0.000 1.049 10 V CB -0.197 31.597 31.823 -0.048 0.000 0.672 10 V HN 0.550 nan 8.190 nan 0.000 0.457 11 L N -0.279 120.971 121.223 0.044 0.000 2.056 11 L HA -0.103 4.237 4.340 0.000 0.000 0.207 11 L C 2.757 179.643 176.870 0.028 0.000 1.078 11 L CA 1.482 56.350 54.840 0.047 0.000 0.749 11 L CB -0.902 41.181 42.059 0.038 0.000 0.901 11 L HN 0.356 nan 8.230 nan 0.000 0.433 12 A N 0.433 123.267 122.820 0.023 0.000 1.873 12 A HA -0.272 4.048 4.320 0.000 0.000 0.218 12 A C 2.525 180.114 177.584 0.008 0.000 1.193 12 A CA 2.156 54.202 52.037 0.015 0.000 0.629 12 A CB -0.878 18.135 19.000 0.022 0.000 0.826 12 A HN 0.418 nan 8.150 nan 0.000 0.447 13 A N -0.812 122.006 122.820 -0.004 0.000 1.972 13 A HA -0.043 4.278 4.320 0.000 0.000 0.219 13 A C 2.392 179.979 177.584 0.005 0.000 1.169 13 A CA 2.013 54.040 52.037 -0.018 0.000 0.635 13 A CB -0.747 18.215 19.000 -0.063 0.000 0.810 13 A HN 0.479 nan 8.150 nan 0.000 0.446 14 S N -0.070 115.649 115.700 0.032 0.000 2.383 14 S HA 0.008 4.478 4.470 0.000 0.000 0.227 14 S C 2.287 176.910 174.600 0.039 0.000 1.026 14 S CA 1.009 59.254 58.200 0.075 0.000 0.981 14 S CB -0.409 62.861 63.200 0.118 0.000 0.818 14 S HN 0.794 nan 8.310 nan 0.000 0.472 15 A N 1.462 124.292 122.820 0.017 0.000 1.877 15 A HA -0.070 4.250 4.320 0.000 0.000 0.216 15 A C 2.345 179.934 177.584 0.008 0.000 1.186 15 A CA 1.696 53.735 52.037 0.002 0.000 0.620 15 A CB -1.039 17.958 19.000 -0.005 0.000 0.822 15 A HN 0.340 nan 8.150 nan 0.000 0.443 16 V N 0.102 120.022 119.914 0.010 0.000 2.287 16 V HA -0.214 3.906 4.120 0.000 0.000 0.248 16 V C 2.831 178.935 176.094 0.017 0.000 1.053 16 V CA 2.012 64.318 62.300 0.010 0.000 1.027 16 V CB -1.690 30.137 31.823 0.006 0.000 0.646 16 V HN 0.620 nan 8.190 nan 0.000 0.447 17 G N -0.266 108.549 108.800 0.026 0.000 2.459 17 G HA2 -0.255 3.705 3.960 0.000 0.000 0.217 17 G HA3 -0.255 3.705 3.960 0.000 0.000 0.217 17 G C 1.788 176.710 174.900 0.038 0.000 1.183 17 G CA 1.261 46.384 45.100 0.039 0.000 0.776 17 G HN 0.631 nan 8.290 nan 0.000 0.552 18 A N 0.824 123.664 122.820 0.034 0.000 1.877 18 A HA 0.132 4.452 4.320 0.000 0.000 0.216 18 A C 2.741 180.340 177.584 0.026 0.000 1.186 18 A CA 2.237 54.291 52.037 0.029 0.000 0.620 18 A CB -1.172 17.837 19.000 0.016 0.000 0.822 18 A HN 0.592 nan 8.150 nan 0.000 0.443 19 G N -1.272 107.539 108.800 0.019 0.000 2.418 19 G HA2 -0.150 3.811 3.960 0.000 0.000 0.217 19 G HA3 -0.150 3.811 3.960 0.000 0.000 0.217 19 G C 1.591 176.502 174.900 0.020 0.000 1.158 19 G CA 1.671 46.781 45.100 0.017 0.000 0.771 19 G HN 0.427 nan 8.290 nan 0.000 0.545 20 T N 1.780 116.346 114.554 0.021 0.000 2.652 20 T HA -0.045 4.305 4.350 0.000 0.000 0.267 20 T C 2.844 177.560 174.700 0.026 0.000 1.039 20 T CA 1.787 63.900 62.100 0.021 0.000 1.153 20 T CB -0.571 68.309 68.868 0.020 0.000 0.863 20 T HN 0.385 nan 8.240 nan 0.000 0.428 21 A N 2.159 124.999 122.820 0.033 0.000 1.927 21 A HA -0.183 4.137 4.320 0.000 0.000 0.220 21 A C 2.242 179.848 177.584 0.037 0.000 1.185 21 A CA 1.812 53.873 52.037 0.040 0.000 0.639 21 A CB -0.719 18.310 19.000 0.048 0.000 0.820 21 A HN 0.367 nan 8.150 nan 0.000 0.451 22 M N -0.578 119.041 119.600 0.032 0.000 2.446 22 M HA -0.039 4.441 4.480 0.000 0.000 0.263 22 M C 1.827 178.140 176.300 0.022 0.000 1.066 22 M CA 0.819 56.136 55.300 0.028 0.000 1.087 22 M CB -1.220 31.396 32.600 0.025 0.000 1.406 22 M HN 0.458 nan 8.290 nan 0.000 0.459 23 I N 0.181 120.763 120.570 0.021 0.000 2.657 23 I HA -0.231 3.940 4.170 0.000 0.000 0.261 23 I C 2.314 178.440 176.117 0.016 0.000 1.212 23 I CA 0.694 62.004 61.300 0.017 0.000 1.453 23 I CB -0.485 37.525 38.000 0.016 0.000 1.092 23 I HN 0.202 nan 8.210 nan 0.000 0.452 24 A N 0.784 123.616 122.820 0.020 0.000 2.121 24 A HA -0.050 4.270 4.320 0.000 0.000 0.218 24 A C 2.362 179.950 177.584 0.006 0.000 1.154 24 A CA 1.363 53.410 52.037 0.017 0.000 0.679 24 A CB -1.016 18.001 19.000 0.029 0.000 0.795 24 A HN 0.460 nan 8.150 nan 0.000 0.458 25 G N -0.015 108.789 108.800 0.006 0.000 2.559 25 G HA2 -0.106 3.854 3.960 0.000 0.000 0.216 25 G HA3 -0.106 3.854 3.960 0.000 0.000 0.216 25 G C 1.325 176.226 174.900 0.001 0.000 1.126 25 G CA 0.789 45.890 45.100 0.001 0.000 0.778 25 G HN 0.509 nan 8.290 nan 0.000 0.543 26 I N 1.220 121.792 120.570 0.004 0.000 2.208 26 I HA -0.169 4.001 4.170 0.000 0.000 0.245 26 I C 2.963 179.081 176.117 0.002 0.000 1.097 26 I CA 1.366 62.668 61.300 0.004 0.000 1.363 26 I CB -0.510 37.493 38.000 0.005 0.000 1.051 26 I HN 0.272 nan 8.210 nan 0.000 0.413 27 G N 1.375 110.174 108.800 -0.002 0.000 2.404 27 G HA2 -0.108 3.852 3.960 0.000 0.000 0.214 27 G HA3 -0.108 3.852 3.960 0.000 0.000 0.214 27 G C -0.561 174.335 174.900 -0.006 0.000 1.189 27 G CA 0.449 45.546 45.100 -0.005 0.000 0.789 27 G HN 0.306 nan 8.290 nan 0.000 0.533 28 P HA -0.039 nan 4.420 nan 0.000 0.216 28 P C 2.154 179.455 177.300 0.002 0.000 1.150 28 P CA 1.690 64.783 63.100 -0.012 0.000 0.837 28 P CB -0.433 31.250 31.700 -0.028 0.000 0.786 29 G N -0.178 108.624 108.800 0.003 0.000 2.440 29 G HA2 -0.255 3.705 3.960 0.000 0.000 0.218 29 G HA3 -0.255 3.705 3.960 0.000 0.000 0.218 29 G C 1.637 176.550 174.900 0.022 0.000 1.154 29 G CA 0.927 46.034 45.100 0.011 0.000 0.767 29 G HN 0.167 nan 8.290 nan 0.000 0.552 30 V N 1.328 121.255 119.914 0.021 0.000 2.270 30 V HA -0.037 4.083 4.120 0.000 0.000 0.245 30 V C 3.127 179.255 176.094 0.056 0.000 1.043 30 V CA 2.142 64.462 62.300 0.032 0.000 1.014 30 V CB -1.058 30.775 31.823 0.016 0.000 0.645 30 V HN 0.445 nan 8.190 nan 0.000 0.447 31 G N -1.295 107.527 108.800 0.037 0.000 2.408 31 G HA2 -0.218 3.742 3.960 0.000 0.000 0.217 31 G HA3 -0.218 3.742 3.960 0.000 0.000 0.217 31 G C 1.494 176.454 174.900 0.099 0.000 1.150 31 G CA 0.590 45.720 45.100 0.051 0.000 0.776 31 G HN 0.560 nan 8.290 nan 0.000 0.542 32 Q N -0.017 119.820 119.800 0.062 0.000 2.172 32 Q HA 0.058 4.398 4.340 0.000 0.000 0.200 32 Q C 2.789 178.823 176.000 0.056 0.000 0.964 32 Q CA 0.772 56.608 55.803 0.054 0.000 0.855 32 Q CB -0.178 28.574 28.738 0.023 0.000 0.918 32 Q HN 0.438 nan 8.270 nan 0.000 0.444 33 G N 0.251 109.087 108.800 0.061 0.000 2.422 33 G HA2 -0.298 3.662 3.960 0.000 0.000 0.218 33 G HA3 -0.298 3.662 3.960 0.000 0.000 0.218 33 G C 1.145 176.079 174.900 0.057 0.000 1.146 33 G CA 0.671 45.800 45.100 0.048 0.000 0.769 33 G HN 0.358 nan 8.290 nan 0.000 0.547 34 Y N 1.914 122.211 120.300 -0.005 0.000 2.070 34 Y HA 0.000 4.550 4.550 0.000 0.000 0.279 34 Y C 2.980 178.877 175.900 -0.004 0.000 1.134 34 Y CA 1.825 59.922 58.100 -0.004 0.000 1.113 34 Y CB -0.652 37.806 38.460 -0.004 0.000 0.981 34 Y HN 0.242 nan 8.280 nan 0.000 0.487 35 A N 0.842 123.745 122.820 0.138 0.000 1.985 35 A HA -0.353 3.967 4.320 0.000 0.000 0.223 35 A C 2.360 179.896 177.584 -0.080 0.000 1.189 35 A CA 2.706 54.754 52.037 0.017 0.000 0.658 35 A CB -1.707 17.341 19.000 0.081 0.000 0.820 35 A HN 0.750 nan 8.150 nan 0.000 0.464 36 A N -0.993 121.789 122.820 -0.064 0.000 1.897 36 A HA 0.237 4.557 4.320 0.000 0.000 0.215 36 A C 2.467 179.989 177.584 -0.104 0.000 1.181 36 A CA 1.754 53.752 52.037 -0.065 0.000 0.620 36 A CB -1.391 17.589 19.000 -0.034 0.000 0.821 36 A HN 0.818 nan 8.150 nan 0.000 0.443 37 G N 0.303 109.015 108.800 -0.148 0.000 2.459 37 G HA2 -0.258 3.702 3.960 0.000 0.000 0.217 37 G HA3 -0.258 3.702 3.960 0.000 0.000 0.217 37 G C 1.579 176.355 174.900 -0.208 0.000 1.183 37 G CA 1.208 46.206 45.100 -0.170 0.000 0.776 37 G HN 0.392 nan 8.290 nan 0.000 0.552 38 K N 1.112 121.313 120.400 -0.332 0.000 2.074 38 K HA -0.060 4.261 4.320 0.000 0.000 0.209 38 K C 2.822 179.342 176.600 -0.135 0.000 1.048 38 K CA 1.372 57.505 56.287 -0.257 0.000 0.926 38 K CB -1.000 31.319 32.500 -0.303 0.000 0.713 38 K HN 0.308 nan 8.250 nan 0.000 0.444 39 A N 0.927 123.681 122.820 -0.109 0.000 1.930 39 A HA -0.094 4.226 4.320 0.000 0.000 0.217 39 A C 2.546 180.096 177.584 -0.057 0.000 1.175 39 A CA 1.421 53.419 52.037 -0.064 0.000 0.627 39 A CB -0.580 18.392 19.000 -0.047 0.000 0.815 39 A HN 0.069 nan 8.150 nan 0.000 0.443 40 V N 0.602 120.477 119.914 -0.065 0.000 2.407 40 V HA -0.245 3.875 4.120 0.000 0.000 0.248 40 V C 2.622 178.688 176.094 -0.047 0.000 1.055 40 V CA 2.242 64.513 62.300 -0.050 0.000 1.049 40 V CB -0.551 31.243 31.823 -0.049 0.000 0.662 40 V HN 0.838 nan 8.190 nan 0.000 0.455 41 E N -0.054 120.110 120.200 -0.060 0.000 2.107 41 E HA -0.171 4.179 4.350 0.000 0.000 0.191 41 E C 2.209 178.786 176.600 -0.038 0.000 0.982 41 E CA 1.608 57.979 56.400 -0.049 0.000 0.809 41 E CB -0.083 29.582 29.700 -0.060 0.000 0.756 41 E HN 0.579 nan 8.360 nan 0.000 0.459 42 S N 0.899 116.575 115.700 -0.041 0.000 2.356 42 S HA -0.137 4.333 4.470 0.000 0.000 0.223 42 S C 2.225 176.811 174.600 -0.023 0.000 1.032 42 S CA 1.555 59.738 58.200 -0.029 0.000 1.005 42 S CB -0.382 62.800 63.200 -0.029 0.000 0.867 42 S HN 0.362 nan 8.310 nan 0.000 0.449 43 V N 1.877 121.776 119.914 -0.024 0.000 2.332 43 V HA -0.165 3.955 4.120 0.000 0.000 0.248 43 V C 2.576 178.660 176.094 -0.016 0.000 1.055 43 V CA 1.460 63.749 62.300 -0.018 0.000 1.038 43 V CB -1.807 30.006 31.823 -0.018 0.000 0.651 43 V HN 0.461 nan 8.190 nan 0.000 0.450 44 A N 0.856 123.665 122.820 -0.019 0.000 1.884 44 A HA -0.306 4.014 4.320 0.000 0.000 0.219 44 A C 2.540 180.116 177.584 -0.013 0.000 1.197 44 A CA 2.681 54.709 52.037 -0.016 0.000 0.637 44 A CB -0.673 18.316 19.000 -0.018 0.000 0.827 44 A HN 0.554 nan 8.150 nan 0.000 0.450 45 R N -0.635 119.857 120.500 -0.014 0.000 2.161 45 R HA 0.008 4.348 4.340 0.000 0.000 0.213 45 R C 0.055 176.350 176.300 -0.010 0.000 1.055 45 R CA 1.119 57.212 56.100 -0.011 0.000 0.996 45 R CB 0.007 30.300 30.300 -0.012 0.000 0.901 45 R HN 0.672 nan 8.270 nan 0.000 0.456 46 Q N -0.099 119.695 119.800 -0.010 0.000 3.048 46 Q HA 0.227 4.567 4.340 0.000 0.000 0.337 46 Q C -2.335 173.660 176.000 -0.009 0.000 0.845 46 Q CA -1.662 54.136 55.803 -0.009 0.000 0.942 46 Q CB 1.987 30.720 28.738 -0.008 0.000 1.454 46 Q HN 0.159 nan 8.270 nan 0.000 0.392 47 P HA -0.216 nan 4.420 nan 0.000 0.220 47 P C 0.473 177.770 177.300 -0.007 0.000 1.144 47 P CA 1.370 64.466 63.100 -0.008 0.000 0.800 47 P CB 0.305 32.001 31.700 -0.007 0.000 0.772 48 E N -0.190 120.007 120.200 -0.006 0.000 2.338 48 E HA -0.044 4.306 4.350 0.000 0.000 0.197 48 E C 1.733 178.330 176.600 -0.005 0.000 1.007 48 E CA 1.097 57.495 56.400 -0.005 0.000 0.849 48 E CB -1.095 28.603 29.700 -0.004 0.000 0.774 48 E HN 0.216 nan 8.360 nan 0.000 0.506 49 A N 0.894 123.710 122.820 -0.006 0.000 2.275 49 A HA 0.090 4.410 4.320 0.000 0.000 0.212 49 A C 1.809 179.389 177.584 -0.007 0.000 1.201 49 A CA 0.149 52.182 52.037 -0.006 0.000 0.843 49 A CB -0.308 18.688 19.000 -0.007 0.000 0.873 49 A HN 0.121 nan 8.150 nan 0.000 0.492 50 K N 0.205 120.600 120.400 -0.007 0.000 2.127 50 K HA -0.191 4.130 4.320 0.000 0.000 0.208 50 K C 1.900 178.496 176.600 -0.007 0.000 1.047 50 K CA 1.724 58.007 56.287 -0.008 0.000 0.927 50 K CB -0.412 32.083 32.500 -0.008 0.000 0.716 50 K HN 0.426 nan 8.250 nan 0.000 0.450 51 G N 0.602 109.398 108.800 -0.005 0.000 2.404 51 G HA2 -0.224 3.736 3.960 0.000 0.000 0.215 51 G HA3 -0.224 3.736 3.960 0.000 0.000 0.215 51 G C 1.030 175.928 174.900 -0.004 0.000 1.174 51 G CA 1.016 46.114 45.100 -0.004 0.000 0.780 51 G HN 0.317 nan 8.290 nan 0.000 0.537 52 D N 0.390 120.788 120.400 -0.004 0.000 2.194 52 D HA 0.013 4.653 4.640 0.000 0.000 0.204 52 D C 2.545 178.843 176.300 -0.004 0.000 0.964 52 D CA 0.179 54.178 54.000 -0.003 0.000 0.846 52 D CB -0.031 40.768 40.800 -0.002 0.000 0.962 52 D HN 0.345 nan 8.370 nan 0.000 0.490 53 I N 0.527 121.093 120.570 -0.006 0.000 2.226 53 I HA -0.236 3.934 4.170 0.000 0.000 0.245 53 I C 2.252 178.363 176.117 -0.009 0.000 1.100 53 I CA 0.908 62.203 61.300 -0.009 0.000 1.374 53 I CB -0.028 37.964 38.000 -0.014 0.000 1.057 53 I HN -0.067 nan 8.210 nan 0.000 0.413 54 I N -0.047 120.518 120.570 -0.008 0.000 2.406 54 I HA -0.218 3.953 4.170 0.000 0.000 0.249 54 I C 2.683 178.797 176.117 -0.005 0.000 1.122 54 I CA 1.253 62.549 61.300 -0.008 0.000 1.431 54 I CB -0.160 37.836 38.000 -0.008 0.000 1.087 54 I HN 0.265 nan 8.210 nan 0.000 0.424 55 S N -0.409 115.289 115.700 -0.003 0.000 2.368 55 S HA -0.164 4.306 4.470 0.000 0.000 0.224 55 S C 2.008 176.608 174.600 0.000 0.000 1.029 55 S CA 1.677 59.876 58.200 -0.001 0.000 0.988 55 S CB -0.973 62.227 63.200 -0.001 0.000 0.838 55 S HN 0.342 nan 8.310 nan 0.000 0.462 56 T N 2.548 117.103 114.554 0.001 0.000 2.746 56 T HA -0.022 4.328 4.350 0.000 0.000 0.267 56 T C 1.745 176.448 174.700 0.005 0.000 1.039 56 T CA 1.544 63.647 62.100 0.004 0.000 1.142 56 T CB -0.478 68.393 68.868 0.004 0.000 0.866 56 T HN 0.442 nan 8.240 nan 0.000 0.444 57 M N 0.808 120.409 119.600 0.001 0.000 2.082 57 M HA -0.141 4.340 4.480 0.000 0.000 0.258 57 M C 2.099 178.401 176.300 0.004 0.000 1.069 57 M CA 1.735 57.036 55.300 0.001 0.000 1.102 57 M CB -0.254 32.342 32.600 -0.007 0.000 1.336 57 M HN 0.101 nan 8.290 nan 0.000 0.404 58 V N 0.302 120.217 119.914 0.001 0.000 2.446 58 V HA -0.223 3.897 4.120 0.000 0.000 0.244 58 V C 2.326 178.420 176.094 0.001 0.000 1.039 58 V CA 1.246 63.546 62.300 0.000 0.000 1.045 58 V CB -0.464 31.358 31.823 -0.002 0.000 0.681 58 V HN 0.546 nan 8.190 nan 0.000 0.459 59 L N 0.436 121.660 121.223 0.002 0.000 1.997 59 L HA -0.234 4.106 4.340 0.000 0.000 0.216 59 L C 2.368 179.240 176.870 0.005 0.000 1.074 59 L CA 2.379 57.221 54.840 0.003 0.000 0.763 59 L CB -0.843 41.219 42.059 0.005 0.000 0.890 59 L HN 0.468 nan 8.230 nan 0.000 0.434 60 G N -1.861 106.945 108.800 0.009 0.000 2.403 60 G HA2 -0.229 3.731 3.960 0.000 0.000 0.216 60 G HA3 -0.229 3.731 3.960 0.000 0.000 0.216 60 G C 1.381 176.288 174.900 0.011 0.000 1.154 60 G CA 0.353 45.461 45.100 0.014 0.000 0.784 60 G HN 0.466 nan 8.290 nan 0.000 0.538 61 Q N 0.214 120.020 119.800 0.010 0.000 2.124 61 Q HA -0.029 4.311 4.340 0.000 0.000 0.202 61 Q C 3.020 179.016 176.000 -0.007 0.000 0.977 61 Q CA 1.077 56.883 55.803 0.005 0.000 0.850 61 Q CB -0.259 28.482 28.738 0.005 0.000 0.901 61 Q HN 0.472 nan 8.270 nan 0.000 0.429 62 A N 0.579 123.394 122.820 -0.008 0.000 1.859 62 A HA -0.203 4.118 4.320 0.000 0.000 0.217 62 A C 2.348 179.916 177.584 -0.026 0.000 1.198 62 A CA 1.845 53.872 52.037 -0.016 0.000 0.629 62 A CB -1.040 17.954 19.000 -0.010 0.000 0.830 62 A HN 0.229 nan 8.150 nan 0.000 0.446 63 V N -0.078 119.825 119.914 -0.017 0.000 2.324 63 V HA -0.296 3.824 4.120 0.000 0.000 0.250 63 V C 2.932 179.001 176.094 -0.040 0.000 1.060 63 V CA 2.066 64.353 62.300 -0.022 0.000 1.042 63 V CB -1.324 30.495 31.823 -0.006 0.000 0.650 63 V HN 0.644 nan 8.190 nan 0.000 0.450 64 A N -0.474 122.328 122.820 -0.030 0.000 2.172 64 A HA -0.173 4.147 4.320 0.000 0.000 0.216 64 A C 2.122 179.667 177.584 -0.064 0.000 1.154 64 A CA 1.576 53.591 52.037 -0.036 0.000 0.701 64 A CB -0.397 18.596 19.000 -0.011 0.000 0.789 64 A HN 0.571 nan 8.150 nan 0.000 0.465 65 E N 0.279 120.433 120.200 -0.076 0.000 2.371 65 E HA -0.076 4.274 4.350 0.000 0.000 0.194 65 E C 2.068 178.556 176.600 -0.186 0.000 1.012 65 E CA 0.992 57.333 56.400 -0.098 0.000 0.860 65 E CB -0.204 29.454 29.700 -0.070 0.000 0.811 65 E HN 0.670 nan 8.360 nan 0.000 0.502 66 S N -0.706 114.840 115.700 -0.257 0.000 2.370 66 S HA -0.233 4.237 4.470 0.000 0.000 0.226 66 S C 2.187 176.190 174.600 -0.995 0.000 1.033 66 S CA 1.818 59.703 58.200 -0.526 0.000 1.011 66 S CB -1.257 61.697 63.200 -0.410 0.000 0.852 66 S HN 0.416 nan 8.310 nan 0.000 0.457 67 T N -1.244 112.938 114.554 -0.620 0.000 2.915 67 T HA 0.150 4.500 4.350 0.000 0.000 0.269 67 T C 1.956 176.535 174.700 -0.202 0.000 1.071 67 T CA 1.106 62.966 62.100 -0.401 0.000 1.132 67 T CB -1.154 67.660 68.868 -0.090 0.000 0.878 67 T HN 0.501 nan 8.240 nan 0.000 0.479 68 G N 2.005 110.698 108.800 -0.179 0.000 2.404 68 G HA2 -0.040 3.921 3.960 0.000 0.000 0.215 68 G HA3 -0.040 3.921 3.960 0.000 0.000 0.215 68 G C 1.465 176.328 174.900 -0.061 0.000 1.174 68 G CA 0.653 45.703 45.100 -0.082 0.000 0.780 68 G HN 0.430 nan 8.290 nan 0.000 0.537 69 I N 0.565 121.066 120.570 -0.115 0.000 2.163 69 I HA -0.136 4.034 4.170 0.000 0.000 0.243 69 I C 2.615 178.773 176.117 0.069 0.000 1.085 69 I CA 0.659 61.933 61.300 -0.043 0.000 1.347 69 I CB -1.428 36.529 38.000 -0.071 0.000 1.044 69 I HN 0.147 nan 8.210 nan 0.000 0.408 70 Y N 1.411 121.718 120.300 0.011 0.000 2.114 70 Y HA -0.212 4.338 4.550 0.000 0.000 0.282 70 Y C 3.015 178.924 175.900 0.014 0.000 1.165 70 Y CA 1.128 59.235 58.100 0.011 0.000 1.148 70 Y CB -1.598 36.868 38.460 0.010 0.000 0.972 70 Y HN 0.145 nan 8.280 nan 0.000 0.504 71 S N -0.095 115.708 115.700 0.171 0.000 2.368 71 S HA -0.143 4.327 4.470 0.000 0.000 0.224 71 S C 2.111 176.759 174.600 0.080 0.000 1.029 71 S CA 1.135 59.397 58.200 0.103 0.000 0.988 71 S CB -0.694 62.547 63.200 0.070 0.000 0.838 71 S HN 0.396 nan 8.310 nan 0.000 0.462 72 L N 1.480 122.746 121.223 0.070 0.000 2.141 72 L HA 0.025 4.365 4.340 0.000 0.000 0.209 72 L C 2.050 178.964 176.870 0.073 0.000 1.094 72 L CA 1.326 56.203 54.840 0.061 0.000 0.763 72 L CB -0.360 41.727 42.059 0.046 0.000 0.908 72 L HN 0.094 nan 8.230 nan 0.000 0.437 73 V N -0.378 119.588 119.914 0.086 0.000 2.379 73 V HA -0.232 3.888 4.120 0.000 0.000 0.245 73 V C 2.412 178.545 176.094 0.065 0.000 1.044 73 V CA 1.958 64.305 62.300 0.079 0.000 1.036 73 V CB -0.232 31.646 31.823 0.091 0.000 0.664 73 V HN 0.409 nan 8.190 nan 0.000 0.453 74 I N 0.267 120.876 120.570 0.066 0.000 2.286 74 I HA -0.223 3.947 4.170 0.000 0.000 0.248 74 I C 2.604 178.750 176.117 0.049 0.000 1.115 74 I CA 1.394 62.723 61.300 0.048 0.000 1.392 74 I CB -0.463 37.567 38.000 0.049 0.000 1.065 74 I HN 0.299 nan 8.210 nan 0.000 0.418 75 A N 0.612 123.465 122.820 0.056 0.000 1.933 75 A HA -0.153 4.167 4.320 0.000 0.000 0.218 75 A C 2.269 179.888 177.584 0.058 0.000 1.175 75 A CA 1.342 53.409 52.037 0.049 0.000 0.628 75 A CB -0.718 18.311 19.000 0.048 0.000 0.814 75 A HN 0.394 nan 8.150 nan 0.000 0.444 76 L N -0.721 120.556 121.223 0.090 0.000 2.217 76 L HA -0.079 4.261 4.340 0.000 0.000 0.211 76 L C 2.346 179.305 176.870 0.147 0.000 1.107 76 L CA 0.621 55.558 54.840 0.161 0.000 0.783 76 L CB -0.323 41.832 42.059 0.160 0.000 0.919 76 L HN 0.398 nan 8.230 nan 0.000 0.442 77 I N -0.365 120.251 120.570 0.078 0.000 2.163 77 I HA -0.315 3.855 4.170 0.000 0.000 0.240 77 I C 2.367 178.492 176.117 0.013 0.000 1.081 77 I CA 1.289 62.612 61.300 0.040 0.000 1.353 77 I CB -0.218 37.781 38.000 -0.001 0.000 1.054 77 I HN 0.177 nan 8.210 nan 0.000 0.407 78 L N 0.281 121.510 121.223 0.010 0.000 2.081 78 L HA -0.257 4.083 4.340 0.000 0.000 0.212 78 L C 2.451 179.308 176.870 -0.021 0.000 1.080 78 L CA 1.339 56.188 54.840 0.014 0.000 0.754 78 L CB -0.498 41.588 42.059 0.044 0.000 0.893 78 L HN 0.317 nan 8.230 nan 0.000 0.433 79 L N -2.237 118.941 121.223 -0.075 0.000 2.102 79 L HA -0.136 4.204 4.340 0.000 0.000 0.202 79 L C 1.919 178.600 176.870 -0.315 0.000 1.076 79 L CA 1.522 56.205 54.840 -0.262 0.000 0.761 79 L CB -0.486 41.289 42.059 -0.474 0.000 0.921 79 L HN 0.259 nan 8.230 nan 0.000 0.444 80 Y N -1.017 119.289 120.300 0.009 0.000 2.430 80 Y HA 0.373 4.923 4.550 0.000 0.000 0.248 80 Y C 1.201 177.098 175.900 -0.004 0.000 1.108 80 Y CA 0.039 58.142 58.100 0.004 0.000 1.264 80 Y CB 0.698 39.160 38.460 0.004 0.000 1.172 80 Y HN 0.056 nan 8.280 nan 0.000 0.520 81 A N 0.375 123.261 122.820 0.111 0.000 2.843 81 A HA 0.133 4.453 4.320 0.000 0.000 0.248 81 A C -0.567 177.009 177.584 -0.012 0.000 0.904 81 A CA -0.528 51.537 52.037 0.047 0.000 1.091 81 A CB -0.394 18.627 19.000 0.035 0.000 1.208 81 A HN 0.191 nan 8.150 nan 0.000 0.476 82 N N 2.028 120.722 118.700 -0.011 0.000 2.411 82 N HA 0.037 4.777 4.740 0.000 0.000 0.265 82 N C -1.490 173.957 175.510 -0.104 0.000 1.266 82 N CA -0.470 52.553 53.050 -0.045 0.000 0.889 82 N CB 1.210 39.708 38.487 0.018 0.000 1.069 82 N HN 0.220 nan 8.380 nan 0.000 0.476 83 P HA 0.021 nan 4.420 nan 0.000 0.241 83 P C 0.756 177.876 177.300 -0.299 0.000 1.191 83 P CA 0.719 63.616 63.100 -0.338 0.000 0.771 83 P CB 0.083 31.476 31.700 -0.511 0.000 0.929 84 F N 0.547 120.497 119.950 0.001 0.000 2.220 84 F HA -0.087 4.440 4.527 0.000 0.000 0.290 84 F C 2.545 178.344 175.800 -0.001 0.000 1.080 84 F CA 0.519 58.518 58.000 -0.002 0.000 1.318 84 F CB -1.198 37.799 39.000 -0.005 0.000 1.063 84 F HN -0.322 nan 8.300 nan 0.000 0.498 85 V N -0.727 119.292 119.914 0.175 0.000 2.363 85 V HA -0.287 3.833 4.120 0.000 0.000 0.254 85 V C 2.143 178.277 176.094 0.067 0.000 1.074 85 V CA 2.114 64.474 62.300 0.100 0.000 1.069 85 V CB -2.013 29.851 31.823 0.068 0.000 0.659 85 V HN 0.415 nan 8.190 nan 0.000 0.455 86 G N -0.334 108.497 108.800 0.051 0.000 2.712 86 G HA2 0.130 4.090 3.960 0.000 0.000 0.212 86 G HA3 0.130 4.090 3.960 0.000 0.000 0.212 86 G C 1.326 176.250 174.900 0.039 0.000 1.142 86 G CA 0.358 45.478 45.100 0.034 0.000 0.789 86 G HN 0.559 nan 8.290 nan 0.000 0.535 87 L N 0.230 121.491 121.223 0.064 0.000 2.591 87 L HA 0.320 4.660 4.340 0.000 0.000 0.228 87 L C 0.514 177.414 176.870 0.049 0.000 1.133 87 L CA -0.127 54.750 54.840 0.062 0.000 0.880 87 L CB -0.087 42.031 42.059 0.099 0.000 1.033 87 L HN 0.068 nan 8.230 nan 0.000 0.450 88 L N 0.895 122.147 121.223 0.048 0.000 2.313 88 L HA 0.384 4.724 4.340 0.000 0.000 0.282 88 L C 1.246 178.128 176.870 0.020 0.000 1.092 88 L CA -0.147 54.711 54.840 0.029 0.000 0.831 88 L CB 0.415 42.492 42.059 0.031 0.000 1.159 88 L HN 0.215 nan 8.230 nan 0.000 0.442 89 G N 0.000 108.807 108.800 0.011 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 45.105 45.100 0.008 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925