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 2wgm_1_I 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 0.000 176.280 176.300 -0.033 0.000 1.140 1 M CA 0.000 55.223 55.300 -0.128 0.000 0.988 1 M CB 0.000 32.469 32.600 -0.218 0.000 1.302 2 D N 2.854 123.273 120.400 0.031 0.000 2.387 2 D HA 0.356 5.002 4.640 0.009 0.000 0.251 2 D C 0.712 177.065 176.300 0.088 0.000 1.141 2 D CA -0.688 53.350 54.000 0.063 0.000 0.987 2 D CB 0.900 41.750 40.800 0.083 0.000 1.116 2 D HN 0.695 nan 8.370 nan 0.000 0.491 3 M N 0.836 120.477 119.600 0.068 0.000 2.229 3 M HA 0.032 4.518 4.480 0.009 0.000 0.264 3 M C 1.362 177.714 176.300 0.086 0.000 1.063 3 M CA 1.123 56.462 55.300 0.066 0.000 1.114 3 M CB -0.704 31.924 32.600 0.045 0.000 1.387 3 M HN 0.601 nan 8.290 nan 0.000 0.420 4 L N -0.596 120.680 121.223 0.089 0.000 2.093 4 L HA -0.090 4.255 4.340 0.009 0.000 0.208 4 L C 2.130 179.064 176.870 0.107 0.000 1.085 4 L CA 1.852 56.735 54.840 0.072 0.000 0.755 4 L CB -1.106 40.978 42.059 0.042 0.000 0.904 4 L HN 0.433 nan 8.230 nan 0.000 0.435 5 F N -0.395 119.555 119.950 -0.000 0.000 2.146 5 F HA -0.195 4.336 4.527 0.008 0.000 0.298 5 F C 2.316 178.113 175.800 -0.005 0.000 1.096 5 F CA 1.138 59.135 58.000 -0.004 0.000 1.275 5 F CB -0.046 38.952 39.000 -0.005 0.000 1.008 5 F HN 0.192 nan 8.300 nan 0.000 0.480 6 A N 0.260 123.247 122.820 0.278 0.000 1.877 6 A HA -0.214 4.111 4.320 0.009 0.000 0.216 6 A C 2.123 179.778 177.584 0.118 0.000 1.186 6 A CA 1.797 53.925 52.037 0.151 0.000 0.620 6 A CB -0.634 18.410 19.000 0.074 0.000 0.822 6 A HN 0.380 nan 8.150 nan 0.000 0.443 7 K N -0.933 119.526 120.400 0.098 0.000 2.097 7 K HA -0.095 4.230 4.320 0.009 0.000 0.206 7 K C 2.103 178.738 176.600 0.058 0.000 1.049 7 K CA 1.682 58.012 56.287 0.071 0.000 0.933 7 K CB -0.372 32.161 32.500 0.055 0.000 0.717 7 K HN 0.471 nan 8.250 nan 0.000 0.442 8 T N 0.930 115.517 114.554 0.054 0.000 2.708 8 T HA -0.124 4.231 4.350 0.009 0.000 0.266 8 T C 1.970 176.684 174.700 0.023 0.000 1.037 8 T CA 1.632 63.735 62.100 0.005 0.000 1.146 8 T CB -0.163 68.653 68.868 -0.085 0.000 0.865 8 T HN 0.234 nan 8.240 nan 0.000 0.435 9 V N -0.107 119.856 119.914 0.083 0.000 2.719 9 V HA 0.048 4.173 4.120 0.009 0.000 0.252 9 V C 2.266 178.374 176.094 0.023 0.000 1.065 9 V CA 0.940 63.282 62.300 0.070 0.000 1.086 9 V CB -0.730 31.174 31.823 0.135 0.000 0.700 9 V HN 0.289 nan 8.190 nan 0.000 0.467 10 V N 0.264 120.191 119.914 0.022 0.000 2.379 10 V HA -0.121 4.005 4.120 0.009 0.000 0.245 10 V C 2.558 178.671 176.094 0.032 0.000 1.044 10 V CA 2.422 64.714 62.300 -0.013 0.000 1.036 10 V CB -0.259 31.573 31.823 0.016 0.000 0.664 10 V HN 0.536 nan 8.190 nan 0.000 0.453 11 L N -0.378 120.874 121.223 0.047 0.000 2.109 11 L HA -0.052 4.293 4.340 0.009 0.000 0.207 11 L C 2.694 179.577 176.870 0.021 0.000 1.086 11 L CA 1.308 56.175 54.840 0.045 0.000 0.760 11 L CB -0.758 41.318 42.059 0.029 0.000 0.910 11 L HN 0.346 nan 8.230 nan 0.000 0.437 12 A N 0.272 123.096 122.820 0.008 0.000 1.902 12 A HA -0.187 4.138 4.320 0.009 0.000 0.217 12 A C 2.499 180.083 177.584 0.000 0.000 1.181 12 A CA 1.797 53.833 52.037 -0.002 0.000 0.623 12 A CB -0.651 18.345 19.000 -0.007 0.000 0.818 12 A HN 0.395 nan 8.150 nan 0.000 0.443 13 A N -0.925 121.893 122.820 -0.004 0.000 1.969 13 A HA 0.005 4.330 4.320 0.009 0.000 0.218 13 A C 2.381 179.972 177.584 0.012 0.000 1.169 13 A CA 1.840 53.869 52.037 -0.014 0.000 0.635 13 A CB -0.624 18.343 19.000 -0.055 0.000 0.810 13 A HN 0.431 nan 8.150 nan 0.000 0.445 14 S N -0.281 115.444 115.700 0.042 0.000 2.387 14 S HA 0.051 4.526 4.470 0.009 0.000 0.226 14 S C 2.285 176.911 174.600 0.043 0.000 1.026 14 S CA 0.943 59.196 58.200 0.088 0.000 0.972 14 S CB -0.315 62.965 63.200 0.133 0.000 0.814 14 S HN 0.766 nan 8.310 nan 0.000 0.477 15 A N 1.138 123.968 122.820 0.016 0.000 1.902 15 A HA -0.039 4.286 4.320 0.009 0.000 0.217 15 A C 2.303 179.890 177.584 0.005 0.000 1.181 15 A CA 1.439 53.475 52.037 -0.001 0.000 0.623 15 A CB -0.885 18.108 19.000 -0.012 0.000 0.818 15 A HN 0.337 nan 8.150 nan 0.000 0.443 16 V N -0.072 119.846 119.914 0.008 0.000 2.343 16 V HA -0.172 3.954 4.120 0.009 0.000 0.247 16 V C 2.807 178.910 176.094 0.017 0.000 1.051 16 V CA 1.958 64.263 62.300 0.008 0.000 1.036 16 V CB -1.401 30.424 31.823 0.004 0.000 0.654 16 V HN 0.616 nan 8.190 nan 0.000 0.451 17 G N -0.528 108.288 108.800 0.027 0.000 2.418 17 G HA2 -0.185 3.780 3.960 0.009 0.000 0.217 17 G HA3 -0.185 3.780 3.960 0.009 0.000 0.217 17 G C 1.754 176.678 174.900 0.040 0.000 1.158 17 G CA 1.039 46.163 45.100 0.040 0.000 0.771 17 G HN 0.601 nan 8.290 nan 0.000 0.545 18 A N 0.900 123.741 122.820 0.035 0.000 1.873 18 A HA 0.201 4.526 4.320 0.009 0.000 0.215 18 A C 2.724 180.322 177.584 0.023 0.000 1.186 18 A CA 2.009 54.063 52.037 0.029 0.000 0.616 18 A CB -1.100 17.909 19.000 0.015 0.000 0.823 18 A HN 0.507 nan 8.150 nan 0.000 0.442 19 G N -0.999 107.811 108.800 0.016 0.000 2.440 19 G HA2 -0.181 3.785 3.960 0.009 0.000 0.218 19 G HA3 -0.181 3.785 3.960 0.009 0.000 0.218 19 G C 1.564 176.475 174.900 0.018 0.000 1.154 19 G CA 1.697 46.805 45.100 0.014 0.000 0.767 19 G HN 0.429 nan 8.290 nan 0.000 0.552 20 T N 1.590 116.156 114.554 0.020 0.000 2.746 20 T HA 0.033 4.388 4.350 0.009 0.000 0.267 20 T C 2.803 177.518 174.700 0.026 0.000 1.039 20 T CA 1.424 63.536 62.100 0.020 0.000 1.142 20 T CB -0.340 68.541 68.868 0.020 0.000 0.866 20 T HN 0.377 nan 8.240 nan 0.000 0.444 21 A N 1.780 124.620 122.820 0.032 0.000 1.972 21 A HA -0.051 4.274 4.320 0.009 0.000 0.219 21 A C 2.175 179.781 177.584 0.036 0.000 1.169 21 A CA 1.216 53.276 52.037 0.039 0.000 0.635 21 A CB -0.528 18.501 19.000 0.047 0.000 0.810 21 A HN 0.316 nan 8.150 nan 0.000 0.446 22 M N -0.304 119.314 119.600 0.030 0.000 2.549 22 M HA 0.039 4.525 4.480 0.009 0.000 0.260 22 M C 1.770 178.083 176.300 0.020 0.000 1.076 22 M CA 0.641 55.956 55.300 0.026 0.000 1.090 22 M CB -1.217 31.397 32.600 0.023 0.000 1.418 22 M HN 0.432 nan 8.290 nan 0.000 0.486 23 I N 0.311 120.893 120.570 0.020 0.000 2.530 23 I HA -0.255 3.920 4.170 0.009 0.000 0.257 23 I C 2.389 178.516 176.117 0.016 0.000 1.179 23 I CA 0.894 62.203 61.300 0.016 0.000 1.440 23 I CB -0.583 37.426 38.000 0.016 0.000 1.087 23 I HN 0.216 nan 8.210 nan 0.000 0.440 24 A N 1.033 123.865 122.820 0.020 0.000 2.070 24 A HA -0.119 4.206 4.320 0.009 0.000 0.220 24 A C 2.420 180.009 177.584 0.008 0.000 1.159 24 A CA 1.575 53.623 52.037 0.019 0.000 0.656 24 A CB -1.207 17.811 19.000 0.030 0.000 0.800 24 A HN 0.471 nan 8.150 nan 0.000 0.453 25 G N 0.178 108.983 108.800 0.007 0.000 2.501 25 G HA2 -0.213 3.752 3.960 0.009 0.000 0.220 25 G HA3 -0.213 3.752 3.960 0.009 0.000 0.220 25 G C 1.389 176.290 174.900 0.001 0.000 1.114 25 G CA 1.020 46.121 45.100 0.001 0.000 0.757 25 G HN 0.540 nan 8.290 nan 0.000 0.559 26 I N 1.172 121.745 120.570 0.004 0.000 2.208 26 I HA -0.166 4.010 4.170 0.009 0.000 0.245 26 I C 3.060 179.178 176.117 0.002 0.000 1.097 26 I CA 1.101 62.404 61.300 0.004 0.000 1.363 26 I CB -0.520 37.483 38.000 0.005 0.000 1.051 26 I HN 0.255 nan 8.210 nan 0.000 0.413 27 G N 1.650 110.450 108.800 -0.001 0.000 2.511 27 G HA2 -0.190 3.776 3.960 0.009 0.000 0.216 27 G HA3 -0.190 3.776 3.960 0.009 0.000 0.216 27 G C -0.564 174.333 174.900 -0.005 0.000 1.218 27 G CA 0.812 45.910 45.100 -0.004 0.000 0.788 27 G HN 0.299 nan 8.290 nan 0.000 0.560 28 P HA -0.040 nan 4.420 nan 0.000 0.218 28 P C 2.078 179.379 177.300 0.002 0.000 1.148 28 P CA 1.657 64.750 63.100 -0.012 0.000 0.822 28 P CB -0.438 31.246 31.700 -0.027 0.000 0.784 29 G N -0.244 108.558 108.800 0.003 0.000 2.446 29 G HA2 -0.238 3.728 3.960 0.009 0.000 0.217 29 G HA3 -0.238 3.728 3.960 0.009 0.000 0.217 29 G C 1.615 176.528 174.900 0.021 0.000 1.168 29 G CA 0.867 45.973 45.100 0.010 0.000 0.771 29 G HN 0.156 nan 8.290 nan 0.000 0.551 30 V N 1.468 121.394 119.914 0.021 0.000 2.244 30 V HA -0.040 4.085 4.120 0.009 0.000 0.244 30 V C 3.165 179.291 176.094 0.054 0.000 1.042 30 V CA 2.122 64.441 62.300 0.031 0.000 1.006 30 V CB -1.183 30.649 31.823 0.014 0.000 0.641 30 V HN 0.437 nan 8.190 nan 0.000 0.446 31 G N -1.122 107.701 108.800 0.037 0.000 2.418 31 G HA2 -0.268 3.697 3.960 0.009 0.000 0.217 31 G HA3 -0.268 3.697 3.960 0.009 0.000 0.217 31 G C 1.511 176.473 174.900 0.103 0.000 1.158 31 G CA 0.823 45.956 45.100 0.056 0.000 0.771 31 G HN 0.563 nan 8.290 nan 0.000 0.545 32 Q N -0.019 119.818 119.800 0.061 0.000 2.167 32 Q HA 0.035 4.380 4.340 0.009 0.000 0.202 32 Q C 2.814 178.846 176.000 0.054 0.000 0.970 32 Q CA 0.823 56.656 55.803 0.051 0.000 0.855 32 Q CB -0.254 28.498 28.738 0.022 0.000 0.911 32 Q HN 0.454 nan 8.270 nan 0.000 0.438 33 G N 0.196 109.032 108.800 0.061 0.000 2.418 33 G HA2 -0.309 3.656 3.960 0.009 0.000 0.217 33 G HA3 -0.309 3.656 3.960 0.009 0.000 0.217 33 G C 1.177 176.115 174.900 0.063 0.000 1.158 33 G CA 0.740 45.870 45.100 0.050 0.000 0.771 33 G HN 0.388 nan 8.290 nan 0.000 0.545 34 Y N 1.968 122.266 120.300 -0.005 0.000 2.145 34 Y HA 0.010 4.565 4.550 0.008 0.000 0.286 34 Y C 2.914 178.812 175.900 -0.004 0.000 1.145 34 Y CA 1.573 59.671 58.100 -0.004 0.000 1.148 34 Y CB -0.397 38.061 38.460 -0.004 0.000 0.981 34 Y HN 0.240 nan 8.280 nan 0.000 0.507 35 A N 0.606 123.467 122.820 0.068 0.000 1.940 35 A HA -0.156 4.170 4.320 0.009 0.000 0.219 35 A C 2.394 179.920 177.584 -0.096 0.000 1.176 35 A CA 1.946 53.970 52.037 -0.022 0.000 0.631 35 A CB -1.495 17.541 19.000 0.060 0.000 0.814 35 A HN 0.645 nan 8.150 nan 0.000 0.446 36 A N -0.541 122.240 122.820 -0.064 0.000 1.930 36 A HA 0.159 4.485 4.320 0.009 0.000 0.217 36 A C 2.401 179.926 177.584 -0.099 0.000 1.175 36 A CA 1.808 53.808 52.037 -0.062 0.000 0.627 36 A CB -1.320 17.661 19.000 -0.032 0.000 0.815 36 A HN 0.715 nan 8.150 nan 0.000 0.443 37 G N -0.161 108.552 108.800 -0.146 0.000 2.418 37 G HA2 -0.203 3.763 3.960 0.009 0.000 0.217 37 G HA3 -0.203 3.763 3.960 0.009 0.000 0.217 37 G C 1.583 176.361 174.900 -0.203 0.000 1.158 37 G CA 1.032 46.032 45.100 -0.167 0.000 0.771 37 G HN 0.409 nan 8.290 nan 0.000 0.545 38 K N 0.944 121.165 120.400 -0.300 0.000 2.155 38 K HA 0.142 4.467 4.320 0.009 0.000 0.203 38 K C 2.801 179.323 176.600 -0.131 0.000 1.052 38 K CA 1.019 57.159 56.287 -0.245 0.000 0.948 38 K CB -0.634 31.684 32.500 -0.304 0.000 0.728 38 K HN 0.272 nan 8.250 nan 0.000 0.448 39 A N 1.158 123.913 122.820 -0.108 0.000 1.930 39 A HA -0.097 4.229 4.320 0.009 0.000 0.217 39 A C 2.494 180.045 177.584 -0.056 0.000 1.175 39 A CA 1.341 53.339 52.037 -0.065 0.000 0.627 39 A CB -0.601 18.369 19.000 -0.050 0.000 0.815 39 A HN 0.043 nan 8.150 nan 0.000 0.443 40 V N 0.073 119.949 119.914 -0.063 0.000 2.343 40 V HA -0.267 3.859 4.120 0.009 0.000 0.247 40 V C 2.527 178.593 176.094 -0.046 0.000 1.051 40 V CA 2.314 64.585 62.300 -0.049 0.000 1.036 40 V CB -0.642 31.152 31.823 -0.049 0.000 0.654 40 V HN 0.795 nan 8.190 nan 0.000 0.451 41 E N -0.287 119.877 120.200 -0.059 0.000 2.150 41 E HA -0.178 4.178 4.350 0.009 0.000 0.193 41 E C 2.249 178.826 176.600 -0.039 0.000 0.985 41 E CA 1.410 57.780 56.400 -0.050 0.000 0.814 41 E CB -0.004 29.658 29.700 -0.063 0.000 0.752 41 E HN 0.571 nan 8.360 nan 0.000 0.466 42 S N -0.154 115.521 115.700 -0.042 0.000 2.406 42 S HA -0.088 4.388 4.470 0.009 0.000 0.224 42 S C 2.026 176.612 174.600 -0.024 0.000 1.030 42 S CA 0.884 59.065 58.200 -0.031 0.000 0.958 42 S CB 0.279 63.459 63.200 -0.032 0.000 0.811 42 S HN 0.421 nan 8.310 nan 0.000 0.489 43 V N 0.253 120.152 119.914 -0.025 0.000 2.667 43 V HA 0.146 4.271 4.120 0.009 0.000 0.252 43 V C 2.185 178.269 176.094 -0.017 0.000 1.065 43 V CA 1.216 63.505 62.300 -0.019 0.000 1.083 43 V CB -1.276 30.536 31.823 -0.019 0.000 0.692 43 V HN 0.364 nan 8.190 nan 0.000 0.468 44 A N 0.663 123.472 122.820 -0.019 0.000 1.930 44 A HA -0.076 4.250 4.320 0.009 0.000 0.217 44 A C 2.469 180.045 177.584 -0.013 0.000 1.175 44 A CA 1.689 53.716 52.037 -0.016 0.000 0.627 44 A CB -0.461 18.528 19.000 -0.018 0.000 0.815 44 A HN 0.535 nan 8.150 nan 0.000 0.443 45 R N -1.123 119.368 120.500 -0.014 0.000 2.075 45 R HA 0.052 4.397 4.340 0.009 0.000 0.226 45 R C 0.183 176.477 176.300 -0.010 0.000 1.114 45 R CA 0.847 56.940 56.100 -0.012 0.000 0.972 45 R CB 0.046 30.339 30.300 -0.012 0.000 0.869 45 R HN 0.427 nan 8.270 nan 0.000 0.437 46 Q N -0.088 119.706 119.800 -0.011 0.000 2.943 46 Q HA 0.199 4.544 4.340 0.009 0.000 0.327 46 Q C -2.206 173.788 176.000 -0.009 0.000 0.937 46 Q CA -1.522 54.276 55.803 -0.009 0.000 0.914 46 Q CB 1.736 30.469 28.738 -0.008 0.000 1.339 46 Q HN 0.057 nan 8.270 nan 0.000 0.417 47 P HA -0.209 nan 4.420 nan 0.000 0.217 47 P C 0.935 178.231 177.300 -0.007 0.000 1.148 47 P CA 1.346 64.441 63.100 -0.008 0.000 0.834 47 P CB 0.561 32.257 31.700 -0.007 0.000 0.783 48 E N -0.254 119.942 120.200 -0.006 0.000 2.058 48 E HA -0.110 4.245 4.350 0.009 0.000 0.194 48 E C 1.871 178.467 176.600 -0.005 0.000 0.997 48 E CA 1.445 57.842 56.400 -0.005 0.000 0.801 48 E CB -0.987 28.710 29.700 -0.004 0.000 0.746 48 E HN 0.138 nan 8.360 nan 0.000 0.450 49 A N 0.632 123.449 122.820 -0.006 0.000 2.268 49 A HA -0.048 4.278 4.320 0.009 0.000 0.221 49 A C 1.649 179.229 177.584 -0.007 0.000 1.287 49 A CA 0.406 52.440 52.037 -0.006 0.000 0.902 49 A CB -0.527 18.469 19.000 -0.006 0.000 0.877 49 A HN 0.089 nan 8.150 nan 0.000 0.487 50 K N 0.007 120.402 120.400 -0.008 0.000 2.097 50 K HA -0.133 4.192 4.320 0.009 0.000 0.206 50 K C 1.965 178.560 176.600 -0.008 0.000 1.049 50 K CA 1.525 57.807 56.287 -0.009 0.000 0.933 50 K CB -0.417 32.078 32.500 -0.008 0.000 0.717 50 K HN 0.418 nan 8.250 nan 0.000 0.442 51 G N 0.947 109.743 108.800 -0.006 0.000 2.433 51 G HA2 -0.253 3.712 3.960 0.009 0.000 0.216 51 G HA3 -0.253 3.712 3.960 0.009 0.000 0.216 51 G C 1.062 175.959 174.900 -0.005 0.000 1.186 51 G CA 1.095 46.192 45.100 -0.005 0.000 0.779 51 G HN 0.319 nan 8.290 nan 0.000 0.543 52 D N 0.397 120.795 120.400 -0.004 0.000 2.144 52 D HA -0.030 4.615 4.640 0.009 0.000 0.200 52 D C 2.549 178.846 176.300 -0.005 0.000 0.978 52 D CA 0.305 54.303 54.000 -0.004 0.000 0.833 52 D CB -0.116 40.682 40.800 -0.003 0.000 0.961 52 D HN 0.360 nan 8.370 nan 0.000 0.470 53 I N 0.485 121.051 120.570 -0.008 0.000 2.179 53 I HA -0.234 3.942 4.170 0.009 0.000 0.242 53 I C 2.331 178.442 176.117 -0.011 0.000 1.088 53 I CA 0.901 62.194 61.300 -0.011 0.000 1.357 53 I CB -0.056 37.935 38.000 -0.015 0.000 1.051 53 I HN -0.035 nan 8.210 nan 0.000 0.409 54 I N 0.097 120.661 120.570 -0.010 0.000 2.406 54 I HA -0.223 3.952 4.170 0.009 0.000 0.249 54 I C 2.726 178.839 176.117 -0.007 0.000 1.122 54 I CA 1.347 62.642 61.300 -0.010 0.000 1.431 54 I CB -0.242 37.753 38.000 -0.009 0.000 1.087 54 I HN 0.305 nan 8.210 nan 0.000 0.424 55 S N -0.255 115.443 115.700 -0.005 0.000 2.383 55 S HA -0.144 4.331 4.470 0.009 0.000 0.227 55 S C 1.949 176.548 174.600 -0.001 0.000 1.026 55 S CA 1.626 59.825 58.200 -0.003 0.000 0.981 55 S CB -0.697 62.501 63.200 -0.002 0.000 0.818 55 S HN 0.324 nan 8.310 nan 0.000 0.472 56 T N 2.123 116.676 114.554 -0.001 0.000 2.857 56 T HA 0.096 4.452 4.350 0.009 0.000 0.266 56 T C 1.703 176.405 174.700 0.002 0.000 1.048 56 T CA 1.357 63.458 62.100 0.001 0.000 1.139 56 T CB -0.361 68.508 68.868 0.002 0.000 0.874 56 T HN 0.459 nan 8.240 nan 0.000 0.455 57 M N 0.901 120.500 119.600 -0.002 0.000 2.099 57 M HA -0.091 4.394 4.480 0.009 0.000 0.262 57 M C 2.116 178.416 176.300 0.000 0.000 1.067 57 M CA 1.553 56.852 55.300 -0.003 0.000 1.124 57 M CB -0.240 32.353 32.600 -0.011 0.000 1.353 57 M HN 0.075 nan 8.290 nan 0.000 0.410 58 V N 0.848 120.761 119.914 -0.002 0.000 2.358 58 V HA -0.280 3.845 4.120 0.009 0.000 0.246 58 V C 2.413 178.507 176.094 -0.001 0.000 1.047 58 V CA 1.574 63.873 62.300 -0.002 0.000 1.035 58 V CB -0.713 31.108 31.823 -0.004 0.000 0.658 58 V HN 0.562 nan 8.190 nan 0.000 0.452 59 L N 0.332 121.556 121.223 0.001 0.000 1.994 59 L HA -0.119 4.227 4.340 0.009 0.000 0.208 59 L C 2.451 179.324 176.870 0.004 0.000 1.071 59 L CA 2.270 57.111 54.840 0.002 0.000 0.745 59 L CB -1.003 41.059 42.059 0.004 0.000 0.892 59 L HN 0.444 nan 8.230 nan 0.000 0.431 60 G N -1.252 107.553 108.800 0.008 0.000 2.422 60 G HA2 -0.278 3.688 3.960 0.009 0.000 0.218 60 G HA3 -0.278 3.688 3.960 0.009 0.000 0.218 60 G C 1.408 176.314 174.900 0.011 0.000 1.146 60 G CA 0.471 45.579 45.100 0.013 0.000 0.769 60 G HN 0.478 nan 8.290 nan 0.000 0.547 61 Q N -0.004 119.800 119.800 0.008 0.000 2.119 61 Q HA 0.073 4.419 4.340 0.009 0.000 0.201 61 Q C 3.027 179.022 176.000 -0.009 0.000 0.972 61 Q CA 0.972 56.777 55.803 0.004 0.000 0.847 61 Q CB -0.202 28.538 28.738 0.003 0.000 0.903 61 Q HN 0.479 nan 8.270 nan 0.000 0.433 62 A N 0.346 123.160 122.820 -0.010 0.000 1.902 62 A HA -0.153 4.173 4.320 0.009 0.000 0.217 62 A C 2.305 179.872 177.584 -0.028 0.000 1.181 62 A CA 1.349 53.375 52.037 -0.019 0.000 0.623 62 A CB -0.739 18.254 19.000 -0.012 0.000 0.818 62 A HN 0.215 nan 8.150 nan 0.000 0.443 63 V N -0.219 119.684 119.914 -0.018 0.000 2.343 63 V HA -0.251 3.875 4.120 0.009 0.000 0.247 63 V C 2.959 179.030 176.094 -0.039 0.000 1.051 63 V CA 1.953 64.241 62.300 -0.021 0.000 1.036 63 V CB -1.072 30.749 31.823 -0.004 0.000 0.654 63 V HN 0.613 nan 8.190 nan 0.000 0.451 64 A N -0.399 122.404 122.820 -0.029 0.000 2.168 64 A HA -0.163 4.163 4.320 0.009 0.000 0.215 64 A C 2.102 179.649 177.584 -0.061 0.000 1.152 64 A CA 1.524 53.541 52.037 -0.034 0.000 0.716 64 A CB -0.375 18.619 19.000 -0.009 0.000 0.794 64 A HN 0.571 nan 8.150 nan 0.000 0.465 65 E N 0.639 120.796 120.200 -0.072 0.000 2.285 65 E HA -0.106 4.249 4.350 0.009 0.000 0.194 65 E C 2.048 178.543 176.600 -0.175 0.000 0.997 65 E CA 1.218 57.563 56.400 -0.092 0.000 0.845 65 E CB -0.290 29.370 29.700 -0.067 0.000 0.782 65 E HN 0.653 nan 8.360 nan 0.000 0.491 66 S N -0.708 114.847 115.700 -0.242 0.000 2.370 66 S HA -0.232 4.244 4.470 0.009 0.000 0.226 66 S C 2.171 176.217 174.600 -0.923 0.000 1.033 66 S CA 1.818 59.717 58.200 -0.502 0.000 1.011 66 S CB -1.298 61.644 63.200 -0.430 0.000 0.852 66 S HN 0.434 nan 8.310 nan 0.000 0.457 67 T N -1.485 112.717 114.554 -0.587 0.000 2.995 67 T HA 0.203 4.559 4.350 0.009 0.000 0.269 67 T C 1.957 176.553 174.700 -0.173 0.000 1.091 67 T CA 0.933 62.806 62.100 -0.377 0.000 1.128 67 T CB -1.020 67.811 68.868 -0.061 0.000 0.891 67 T HN 0.487 nan 8.240 nan 0.000 0.492 68 G N 1.978 110.681 108.800 -0.161 0.000 2.402 68 G HA2 -0.055 3.911 3.960 0.009 0.000 0.216 68 G HA3 -0.055 3.911 3.960 0.009 0.000 0.216 68 G C 1.444 176.302 174.900 -0.069 0.000 1.162 68 G CA 0.635 45.687 45.100 -0.080 0.000 0.777 68 G HN 0.456 nan 8.290 nan 0.000 0.539 69 I N 0.209 120.695 120.570 -0.140 0.000 2.315 69 I HA -0.055 4.120 4.170 0.009 0.000 0.248 69 I C 2.495 178.644 176.117 0.053 0.000 1.117 69 I CA 0.497 61.758 61.300 -0.066 0.000 1.404 69 I CB -1.240 36.703 38.000 -0.096 0.000 1.071 69 I HN 0.136 nan 8.210 nan 0.000 0.419 70 Y N 1.270 121.577 120.300 0.012 0.000 2.145 70 Y HA -0.146 4.405 4.550 0.001 0.000 0.286 70 Y C 3.015 178.923 175.900 0.014 0.000 1.145 70 Y CA 0.849 58.956 58.100 0.012 0.000 1.148 70 Y CB -1.462 37.004 38.460 0.010 0.000 0.981 70 Y HN 0.091 nan 8.280 nan 0.000 0.507 71 S N -0.032 115.769 115.700 0.169 0.000 2.382 71 S HA -0.146 4.329 4.470 0.009 0.000 0.228 71 S C 2.099 176.745 174.600 0.078 0.000 1.027 71 S CA 1.111 59.372 58.200 0.102 0.000 0.991 71 S CB -0.661 62.580 63.200 0.069 0.000 0.823 71 S HN 0.336 nan 8.310 nan 0.000 0.469 72 L N 1.684 122.947 121.223 0.067 0.000 2.083 72 L HA -0.022 4.323 4.340 0.009 0.000 0.209 72 L C 2.105 179.017 176.870 0.071 0.000 1.083 72 L CA 1.578 56.453 54.840 0.059 0.000 0.752 72 L CB -0.668 41.418 42.059 0.044 0.000 0.899 72 L HN 0.126 nan 8.230 nan 0.000 0.433 73 V N -0.423 119.542 119.914 0.085 0.000 2.358 73 V HA -0.240 3.885 4.120 0.009 0.000 0.246 73 V C 2.493 178.626 176.094 0.064 0.000 1.047 73 V CA 1.358 63.706 62.300 0.079 0.000 1.035 73 V CB -0.486 31.393 31.823 0.093 0.000 0.658 73 V HN 0.351 nan 8.190 nan 0.000 0.452 74 I N 0.649 121.258 120.570 0.065 0.000 2.286 74 I HA -0.183 3.993 4.170 0.009 0.000 0.248 74 I C 2.646 178.789 176.117 0.044 0.000 1.115 74 I CA 1.915 63.243 61.300 0.046 0.000 1.392 74 I CB -1.521 36.511 38.000 0.052 0.000 1.065 74 I HN 0.310 nan 8.210 nan 0.000 0.418 75 A N 0.577 123.427 122.820 0.051 0.000 1.930 75 A HA -0.101 4.225 4.320 0.009 0.000 0.217 75 A C 2.348 179.959 177.584 0.044 0.000 1.175 75 A CA 1.025 53.087 52.037 0.042 0.000 0.627 75 A CB -0.669 18.355 19.000 0.041 0.000 0.815 75 A HN 0.395 nan 8.150 nan 0.000 0.443 76 L N -0.774 120.497 121.223 0.080 0.000 2.291 76 L HA -0.046 4.300 4.340 0.009 0.000 0.214 76 L C 2.282 179.231 176.870 0.131 0.000 1.120 76 L CA 0.571 55.501 54.840 0.149 0.000 0.799 76 L CB -0.331 41.828 42.059 0.168 0.000 0.925 76 L HN 0.368 nan 8.230 nan 0.000 0.446 77 I N -0.378 120.230 120.570 0.063 0.000 2.233 77 I HA -0.277 3.899 4.170 0.009 0.000 0.243 77 I C 2.314 178.428 176.117 -0.005 0.000 1.093 77 I CA 1.189 62.504 61.300 0.026 0.000 1.380 77 I CB -0.065 37.927 38.000 -0.013 0.000 1.067 77 I HN 0.179 nan 8.210 nan 0.000 0.413 78 L N 0.091 121.309 121.223 -0.008 0.000 2.131 78 L HA -0.207 4.139 4.340 0.009 0.000 0.210 78 L C 2.339 179.185 176.870 -0.041 0.000 1.092 78 L CA 1.203 56.038 54.840 -0.007 0.000 0.759 78 L CB -0.338 41.741 42.059 0.034 0.000 0.903 78 L HN 0.289 nan 8.230 nan 0.000 0.435 79 L N -2.414 118.748 121.223 -0.101 0.000 2.202 79 L HA -0.102 4.243 4.340 0.009 0.000 0.205 79 L C 1.583 178.231 176.870 -0.371 0.000 1.083 79 L CA 1.163 55.825 54.840 -0.297 0.000 0.790 79 L CB -0.143 41.608 42.059 -0.512 0.000 0.942 79 L HN 0.249 nan 8.230 nan 0.000 0.452 80 Y N -1.432 118.869 120.300 0.002 0.000 2.471 80 Y HA 0.404 4.945 4.550 -0.014 0.000 0.249 80 Y C 1.009 176.904 175.900 -0.010 0.000 1.116 80 Y CA -0.044 58.055 58.100 -0.001 0.000 1.240 80 Y CB 0.889 39.349 38.460 -0.001 0.000 1.251 80 Y HN -0.006 nan 8.280 nan 0.000 0.527 81 A N 0.458 123.340 122.820 0.103 0.000 3.106 81 A HA 0.141 4.466 4.320 0.009 0.000 0.227 81 A C -0.679 176.892 177.584 -0.021 0.000 0.920 81 A CA -0.512 51.550 52.037 0.041 0.000 1.088 81 A CB -0.361 18.660 19.000 0.034 0.000 1.233 81 A HN 0.188 nan 8.150 nan 0.000 0.503 82 N N 1.731 120.416 118.700 -0.024 0.000 2.440 82 N HA 0.077 4.822 4.740 0.009 0.000 0.265 82 N C -1.748 173.687 175.510 -0.126 0.000 1.239 82 N CA -0.429 52.579 53.050 -0.071 0.000 0.909 82 N CB 1.265 39.751 38.487 -0.001 0.000 1.066 82 N HN 0.155 nan 8.380 nan 0.000 0.474 83 P HA 0.111 nan 4.420 nan 0.000 0.251 83 P C 0.592 177.726 177.300 -0.276 0.000 1.223 83 P CA 0.551 63.457 63.100 -0.323 0.000 0.796 83 P CB 0.100 31.525 31.700 -0.458 0.000 1.068 84 F N 0.092 120.047 119.950 0.009 0.000 2.317 84 F HA -0.073 4.474 4.527 0.034 0.000 0.293 84 F C 2.382 178.188 175.800 0.010 0.000 1.085 84 F CA 0.425 58.430 58.000 0.008 0.000 1.390 84 F CB -0.898 38.107 39.000 0.008 0.000 1.077 84 F HN -0.280 nan 8.300 nan 0.000 0.517 85 V N -1.274 118.745 119.914 0.174 0.000 2.469 85 V HA -0.145 3.981 4.120 0.009 0.000 0.251 85 V C 2.156 178.295 176.094 0.076 0.000 1.064 85 V CA 2.115 64.481 62.300 0.109 0.000 1.066 85 V CB -1.765 30.103 31.823 0.074 0.000 0.667 85 V HN 0.329 nan 8.190 nan 0.000 0.461 86 G N -0.015 108.819 108.800 0.057 0.000 2.511 86 G HA2 0.027 3.993 3.960 0.009 0.000 0.217 86 G HA3 0.027 3.993 3.960 0.009 0.000 0.217 86 G C 1.460 176.388 174.900 0.046 0.000 1.133 86 G CA 0.635 45.758 45.100 0.039 0.000 0.792 86 G HN 0.547 nan 8.290 nan 0.000 0.539 87 L N 0.197 121.463 121.223 0.071 0.000 2.492 87 L HA 0.266 4.612 4.340 0.009 0.000 0.223 87 L C 0.698 177.606 176.870 0.063 0.000 1.132 87 L CA -0.152 54.732 54.840 0.072 0.000 0.850 87 L CB -0.153 41.973 42.059 0.111 0.000 0.966 87 L HN 0.080 nan 8.230 nan 0.000 0.454 88 L N 1.020 122.282 121.223 0.066 0.000 2.456 88 L HA 0.218 4.563 4.340 0.009 0.000 0.277 88 L C 0.873 177.764 176.870 0.035 0.000 1.124 88 L CA -0.311 54.559 54.840 0.050 0.000 0.880 88 L CB 0.343 42.435 42.059 0.055 0.000 1.192 88 L HN 0.002 nan 8.230 nan 0.000 0.463 89 G N 0.000 108.815 108.800 0.026 0.000 5.446 89 G HA2 0.000 3.965 3.960 0.009 0.000 0.244 89 G HA3 0.000 3.965 3.960 0.009 0.000 0.244 89 G CA 0.000 45.111 45.100 0.019 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925