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_H 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 0.000 176.290 176.300 -0.017 0.000 1.140 1 M CA 0.000 55.243 55.300 -0.095 0.000 0.988 1 M CB 0.000 32.476 32.600 -0.206 0.000 1.302 2 D N 2.075 122.503 120.400 0.048 0.000 2.383 2 D HA 0.273 4.905 4.640 -0.014 0.000 0.248 2 D C 0.526 176.873 176.300 0.079 0.000 1.170 2 D CA -0.493 53.548 54.000 0.069 0.000 0.977 2 D CB 0.745 41.598 40.800 0.087 0.000 1.120 2 D HN 0.673 nan 8.370 nan 0.000 0.481 3 M N 0.465 120.104 119.600 0.064 0.000 2.288 3 M HA 0.089 4.560 4.480 -0.014 0.000 0.266 3 M C 1.427 177.775 176.300 0.081 0.000 1.072 3 M CA 0.883 56.217 55.300 0.056 0.000 1.132 3 M CB -0.647 31.977 32.600 0.040 0.000 1.386 3 M HN 0.515 nan 8.290 nan 0.000 0.432 4 L N -0.478 120.800 121.223 0.092 0.000 2.093 4 L HA -0.090 4.242 4.340 -0.014 0.000 0.208 4 L C 2.138 179.101 176.870 0.155 0.000 1.085 4 L CA 1.861 56.755 54.840 0.090 0.000 0.755 4 L CB -1.072 41.021 42.059 0.057 0.000 0.904 4 L HN 0.459 nan 8.230 nan 0.000 0.435 5 F N -0.460 119.489 119.950 -0.001 0.000 2.134 5 F HA -0.236 4.283 4.527 -0.014 0.000 0.299 5 F C 2.298 178.095 175.800 -0.006 0.000 1.097 5 F CA 0.853 58.850 58.000 -0.004 0.000 1.264 5 F CB 0.033 39.030 39.000 -0.005 0.000 1.001 5 F HN 0.227 nan 8.300 nan 0.000 0.479 6 A N 0.596 123.521 122.820 0.175 0.000 1.858 6 A HA -0.235 4.077 4.320 -0.014 0.000 0.216 6 A C 2.118 179.750 177.584 0.079 0.000 1.190 6 A CA 1.905 53.974 52.037 0.054 0.000 0.617 6 A CB -0.700 18.307 19.000 0.012 0.000 0.827 6 A HN 0.379 nan 8.150 nan 0.000 0.443 7 K N -0.925 119.527 120.400 0.087 0.000 2.026 7 K HA -0.113 4.199 4.320 -0.014 0.000 0.208 7 K C 2.163 178.810 176.600 0.080 0.000 1.048 7 K CA 1.771 58.103 56.287 0.075 0.000 0.929 7 K CB -0.547 31.991 32.500 0.064 0.000 0.713 7 K HN 0.496 nan 8.250 nan 0.000 0.439 8 T N 1.229 115.843 114.554 0.101 0.000 2.665 8 T HA -0.161 4.180 4.350 -0.014 0.000 0.268 8 T C 1.974 176.729 174.700 0.092 0.000 1.035 8 T CA 1.765 63.915 62.100 0.082 0.000 1.151 8 T CB -0.360 68.546 68.868 0.064 0.000 0.862 8 T HN 0.230 nan 8.240 nan 0.000 0.438 9 V N 0.618 120.617 119.914 0.140 0.000 2.548 9 V HA -0.031 4.081 4.120 -0.014 0.000 0.249 9 V C 2.286 178.399 176.094 0.032 0.000 1.055 9 V CA 1.219 63.578 62.300 0.099 0.000 1.065 9 V CB -0.640 31.261 31.823 0.129 0.000 0.681 9 V HN 0.339 nan 8.190 nan 0.000 0.462 10 V N 0.321 120.249 119.914 0.023 0.000 2.358 10 V HA -0.165 3.947 4.120 -0.014 0.000 0.246 10 V C 2.558 178.680 176.094 0.046 0.000 1.047 10 V CA 2.461 64.757 62.300 -0.006 0.000 1.035 10 V CB -0.390 31.442 31.823 0.014 0.000 0.658 10 V HN 0.545 nan 8.190 nan 0.000 0.452 11 L N -0.206 121.053 121.223 0.060 0.000 2.109 11 L HA -0.087 4.245 4.340 -0.014 0.000 0.207 11 L C 2.727 179.618 176.870 0.035 0.000 1.086 11 L CA 1.371 56.244 54.840 0.056 0.000 0.760 11 L CB -0.833 41.250 42.059 0.040 0.000 0.910 11 L HN 0.346 nan 8.230 nan 0.000 0.437 12 A N 0.349 123.186 122.820 0.028 0.000 1.908 12 A HA -0.213 4.099 4.320 -0.014 0.000 0.218 12 A C 2.534 180.128 177.584 0.016 0.000 1.181 12 A CA 1.913 53.960 52.037 0.018 0.000 0.627 12 A CB -0.709 18.303 19.000 0.020 0.000 0.818 12 A HN 0.402 nan 8.150 nan 0.000 0.445 13 A N -0.812 122.015 122.820 0.012 0.000 1.930 13 A HA -0.034 4.278 4.320 -0.014 0.000 0.217 13 A C 2.424 180.026 177.584 0.029 0.000 1.175 13 A CA 1.947 53.985 52.037 0.002 0.000 0.627 13 A CB -0.798 18.178 19.000 -0.040 0.000 0.815 13 A HN 0.446 nan 8.150 nan 0.000 0.443 14 S N -0.093 115.644 115.700 0.062 0.000 2.368 14 S HA -0.074 4.388 4.470 -0.014 0.000 0.225 14 S C 2.316 176.946 174.600 0.050 0.000 1.030 14 S CA 1.209 59.470 58.200 0.101 0.000 0.999 14 S CB -0.462 62.819 63.200 0.135 0.000 0.844 14 S HN 0.800 nan 8.310 nan 0.000 0.459 15 A N 1.100 123.934 122.820 0.024 0.000 1.883 15 A HA -0.072 4.239 4.320 -0.014 0.000 0.217 15 A C 2.347 179.938 177.584 0.012 0.000 1.186 15 A CA 1.658 53.698 52.037 0.006 0.000 0.624 15 A CB -0.962 18.035 19.000 -0.004 0.000 0.822 15 A HN 0.347 nan 8.150 nan 0.000 0.444 16 V N -0.096 119.827 119.914 0.015 0.000 2.343 16 V HA -0.180 3.931 4.120 -0.014 0.000 0.247 16 V C 2.817 178.925 176.094 0.022 0.000 1.051 16 V CA 1.983 64.291 62.300 0.015 0.000 1.036 16 V CB -1.451 30.379 31.823 0.011 0.000 0.654 16 V HN 0.625 nan 8.190 nan 0.000 0.451 17 G N -0.483 108.337 108.800 0.033 0.000 2.418 17 G HA2 -0.209 3.742 3.960 -0.014 0.000 0.217 17 G HA3 -0.209 3.742 3.960 -0.014 0.000 0.217 17 G C 1.774 176.700 174.900 0.043 0.000 1.158 17 G CA 1.088 46.215 45.100 0.045 0.000 0.771 17 G HN 0.605 nan 8.290 nan 0.000 0.545 18 A N 0.920 123.763 122.820 0.039 0.000 1.877 18 A HA 0.156 4.468 4.320 -0.014 0.000 0.216 18 A C 2.740 180.340 177.584 0.027 0.000 1.186 18 A CA 2.148 54.203 52.037 0.032 0.000 0.620 18 A CB -1.168 17.842 19.000 0.018 0.000 0.822 18 A HN 0.544 nan 8.150 nan 0.000 0.443 19 G N -1.168 107.644 108.800 0.020 0.000 2.422 19 G HA2 -0.147 3.805 3.960 -0.014 0.000 0.218 19 G HA3 -0.147 3.805 3.960 -0.014 0.000 0.218 19 G C 1.553 176.465 174.900 0.020 0.000 1.146 19 G CA 1.680 46.790 45.100 0.017 0.000 0.769 19 G HN 0.446 nan 8.290 nan 0.000 0.547 20 T N 1.748 116.315 114.554 0.022 0.000 2.746 20 T HA 0.019 4.360 4.350 -0.014 0.000 0.267 20 T C 2.821 177.537 174.700 0.027 0.000 1.039 20 T CA 1.425 63.538 62.100 0.022 0.000 1.142 20 T CB -0.397 68.484 68.868 0.023 0.000 0.866 20 T HN 0.372 nan 8.240 nan 0.000 0.444 21 A N 2.005 124.844 122.820 0.033 0.000 1.940 21 A HA -0.091 4.220 4.320 -0.014 0.000 0.219 21 A C 2.212 179.817 177.584 0.036 0.000 1.176 21 A CA 1.366 53.427 52.037 0.040 0.000 0.631 21 A CB -0.605 18.423 19.000 0.048 0.000 0.814 21 A HN 0.342 nan 8.150 nan 0.000 0.446 22 M N -0.530 119.088 119.600 0.030 0.000 2.549 22 M HA 0.045 4.517 4.480 -0.014 0.000 0.260 22 M C 1.771 178.083 176.300 0.019 0.000 1.076 22 M CA 0.719 56.034 55.300 0.025 0.000 1.090 22 M CB -1.078 31.536 32.600 0.023 0.000 1.418 22 M HN 0.439 nan 8.290 nan 0.000 0.486 23 I N 0.391 120.972 120.570 0.019 0.000 2.454 23 I HA -0.244 3.918 4.170 -0.014 0.000 0.254 23 I C 2.497 178.622 176.117 0.014 0.000 1.156 23 I CA 0.873 62.182 61.300 0.015 0.000 1.433 23 I CB -0.542 37.467 38.000 0.015 0.000 1.082 23 I HN 0.226 nan 8.210 nan 0.000 0.432 24 A N 1.087 123.917 122.820 0.017 0.000 2.032 24 A HA -0.193 4.119 4.320 -0.014 0.000 0.221 24 A C 2.394 179.980 177.584 0.002 0.000 1.165 24 A CA 1.811 53.856 52.037 0.014 0.000 0.645 24 A CB -1.358 17.655 19.000 0.023 0.000 0.807 24 A HN 0.488 nan 8.150 nan 0.000 0.453 25 G N -0.173 108.628 108.800 0.002 0.000 2.527 25 G HA2 -0.156 3.796 3.960 -0.014 0.000 0.219 25 G HA3 -0.156 3.796 3.960 -0.014 0.000 0.219 25 G C 1.350 176.249 174.900 -0.002 0.000 1.117 25 G CA 0.935 46.033 45.100 -0.004 0.000 0.759 25 G HN 0.553 nan 8.290 nan 0.000 0.556 26 I N 1.102 121.673 120.570 0.001 0.000 2.226 26 I HA -0.120 4.042 4.170 -0.014 0.000 0.245 26 I C 3.043 179.160 176.117 -0.000 0.000 1.100 26 I CA 1.029 62.331 61.300 0.002 0.000 1.374 26 I CB -0.403 37.599 38.000 0.004 0.000 1.057 26 I HN 0.239 nan 8.210 nan 0.000 0.413 27 G N 1.566 110.364 108.800 -0.004 0.000 2.453 27 G HA2 -0.172 3.780 3.960 -0.014 0.000 0.215 27 G HA3 -0.172 3.780 3.960 -0.014 0.000 0.215 27 G C -0.521 174.374 174.900 -0.008 0.000 1.201 27 G CA 0.747 45.843 45.100 -0.007 0.000 0.784 27 G HN 0.292 nan 8.290 nan 0.000 0.545 28 P HA -0.064 nan 4.420 nan 0.000 0.216 28 P C 2.107 179.407 177.300 0.000 0.000 1.150 28 P CA 1.758 64.850 63.100 -0.015 0.000 0.843 28 P CB -0.433 31.249 31.700 -0.030 0.000 0.787 29 G N -0.471 108.330 108.800 0.002 0.000 2.418 29 G HA2 -0.228 3.723 3.960 -0.014 0.000 0.217 29 G HA3 -0.228 3.723 3.960 -0.014 0.000 0.217 29 G C 1.604 176.516 174.900 0.021 0.000 1.158 29 G CA 0.792 45.898 45.100 0.010 0.000 0.771 29 G HN 0.158 nan 8.290 nan 0.000 0.545 30 V N 1.414 121.341 119.914 0.021 0.000 2.244 30 V HA -0.038 4.074 4.120 -0.014 0.000 0.244 30 V C 3.140 179.269 176.094 0.059 0.000 1.042 30 V CA 2.134 64.454 62.300 0.033 0.000 1.006 30 V CB -1.138 30.695 31.823 0.016 0.000 0.641 30 V HN 0.427 nan 8.190 nan 0.000 0.446 31 G N -1.204 107.621 108.800 0.041 0.000 2.402 31 G HA2 -0.243 3.709 3.960 -0.014 0.000 0.216 31 G HA3 -0.243 3.709 3.960 -0.014 0.000 0.216 31 G C 1.506 176.469 174.900 0.104 0.000 1.162 31 G CA 0.698 45.835 45.100 0.061 0.000 0.777 31 G HN 0.554 nan 8.290 nan 0.000 0.539 32 Q N 0.006 119.843 119.800 0.061 0.000 2.167 32 Q HA 0.016 4.348 4.340 -0.014 0.000 0.202 32 Q C 2.785 178.816 176.000 0.052 0.000 0.970 32 Q CA 0.889 56.722 55.803 0.050 0.000 0.855 32 Q CB -0.227 28.523 28.738 0.021 0.000 0.911 32 Q HN 0.459 nan 8.270 nan 0.000 0.438 33 G N 0.026 108.861 108.800 0.059 0.000 2.408 33 G HA2 -0.291 3.661 3.960 -0.014 0.000 0.217 33 G HA3 -0.291 3.661 3.960 -0.014 0.000 0.217 33 G C 1.149 176.078 174.900 0.049 0.000 1.150 33 G CA 0.547 45.674 45.100 0.044 0.000 0.776 33 G HN 0.363 nan 8.290 nan 0.000 0.542 34 Y N 2.036 122.333 120.300 -0.005 0.000 2.097 34 Y HA -0.089 4.453 4.550 -0.014 0.000 0.282 34 Y C 2.946 178.844 175.900 -0.004 0.000 1.152 34 Y CA 1.867 59.964 58.100 -0.004 0.000 1.136 34 Y CB -0.459 37.998 38.460 -0.004 0.000 0.975 34 Y HN 0.240 nan 8.280 nan 0.000 0.498 35 A N 0.590 123.443 122.820 0.056 0.000 1.940 35 A HA -0.193 4.119 4.320 -0.014 0.000 0.219 35 A C 2.403 179.932 177.584 -0.092 0.000 1.176 35 A CA 2.131 54.157 52.037 -0.019 0.000 0.631 35 A CB -1.573 17.464 19.000 0.062 0.000 0.814 35 A HN 0.675 nan 8.150 nan 0.000 0.446 36 A N -0.604 122.178 122.820 -0.064 0.000 1.933 36 A HA 0.147 4.459 4.320 -0.014 0.000 0.218 36 A C 2.400 179.925 177.584 -0.099 0.000 1.175 36 A CA 1.864 53.864 52.037 -0.063 0.000 0.628 36 A CB -1.314 17.665 19.000 -0.035 0.000 0.814 36 A HN 0.723 nan 8.150 nan 0.000 0.444 37 G N -0.124 108.586 108.800 -0.149 0.000 2.418 37 G HA2 -0.196 3.756 3.960 -0.014 0.000 0.217 37 G HA3 -0.196 3.756 3.960 -0.014 0.000 0.217 37 G C 1.580 176.358 174.900 -0.202 0.000 1.158 37 G CA 1.029 46.027 45.100 -0.169 0.000 0.771 37 G HN 0.395 nan 8.290 nan 0.000 0.545 38 K N 1.110 121.327 120.400 -0.305 0.000 2.097 38 K HA 0.065 4.376 4.320 -0.014 0.000 0.206 38 K C 2.817 179.340 176.600 -0.128 0.000 1.049 38 K CA 1.152 57.295 56.287 -0.240 0.000 0.933 38 K CB -0.867 31.459 32.500 -0.290 0.000 0.717 38 K HN 0.273 nan 8.250 nan 0.000 0.442 39 A N 1.106 123.863 122.820 -0.106 0.000 1.933 39 A HA -0.116 4.196 4.320 -0.014 0.000 0.218 39 A C 2.542 180.093 177.584 -0.055 0.000 1.175 39 A CA 1.553 53.552 52.037 -0.063 0.000 0.628 39 A CB -0.655 18.316 19.000 -0.048 0.000 0.814 39 A HN 0.055 nan 8.150 nan 0.000 0.444 40 V N 0.329 120.205 119.914 -0.062 0.000 2.295 40 V HA -0.284 3.828 4.120 -0.014 0.000 0.246 40 V C 2.621 178.688 176.094 -0.045 0.000 1.049 40 V CA 2.371 64.642 62.300 -0.049 0.000 1.024 40 V CB -0.687 31.106 31.823 -0.050 0.000 0.648 40 V HN 0.849 nan 8.190 nan 0.000 0.447 41 E N 0.038 120.204 120.200 -0.057 0.000 2.077 41 E HA -0.211 4.131 4.350 -0.014 0.000 0.193 41 E C 2.221 178.799 176.600 -0.037 0.000 0.989 41 E CA 1.723 58.095 56.400 -0.047 0.000 0.800 41 E CB -0.157 29.509 29.700 -0.057 0.000 0.746 41 E HN 0.565 nan 8.360 nan 0.000 0.452 42 S N 0.381 116.057 115.700 -0.041 0.000 2.402 42 S HA -0.117 4.345 4.470 -0.014 0.000 0.229 42 S C 2.020 176.606 174.600 -0.023 0.000 1.021 42 S CA 1.202 59.385 58.200 -0.030 0.000 0.974 42 S CB 0.010 63.192 63.200 -0.030 0.000 0.800 42 S HN 0.430 nan 8.310 nan 0.000 0.484 43 V N -0.239 119.660 119.914 -0.025 0.000 3.129 43 V HA 0.220 4.332 4.120 -0.014 0.000 0.259 43 V C 2.139 178.223 176.094 -0.017 0.000 1.116 43 V CA 0.859 63.148 62.300 -0.019 0.000 1.127 43 V CB -1.293 30.519 31.823 -0.018 0.000 0.742 43 V HN 0.387 nan 8.190 nan 0.000 0.474 44 A N 0.885 123.694 122.820 -0.019 0.000 1.854 44 A HA -0.070 4.242 4.320 -0.014 0.000 0.214 44 A C 2.456 180.032 177.584 -0.013 0.000 1.192 44 A CA 1.633 53.660 52.037 -0.016 0.000 0.611 44 A CB -0.538 18.451 19.000 -0.018 0.000 0.832 44 A HN 0.437 nan 8.150 nan 0.000 0.442 45 R N -0.731 119.761 120.500 -0.014 0.000 2.097 45 R HA -0.105 4.227 4.340 -0.014 0.000 0.236 45 R C 0.334 176.628 176.300 -0.009 0.000 1.135 45 R CA 1.744 57.837 56.100 -0.011 0.000 0.934 45 R CB -0.135 30.158 30.300 -0.012 0.000 0.846 45 R HN 0.583 nan 8.270 nan 0.000 0.431 46 Q N -1.067 118.727 119.800 -0.010 0.000 2.932 46 Q HA 0.184 4.516 4.340 -0.014 0.000 0.248 46 Q C -2.206 173.789 176.000 -0.009 0.000 0.982 46 Q CA -1.509 54.289 55.803 -0.008 0.000 0.730 46 Q CB 2.113 30.846 28.738 -0.008 0.000 1.249 46 Q HN 0.103 nan 8.270 nan 0.000 0.476 47 P HA -0.199 nan 4.420 nan 0.000 0.221 47 P C 0.377 177.673 177.300 -0.006 0.000 1.145 47 P CA 1.194 64.289 63.100 -0.008 0.000 0.795 47 P CB 0.473 32.168 31.700 -0.007 0.000 0.775 48 E N 0.685 120.881 120.200 -0.006 0.000 2.058 48 E HA -0.118 4.224 4.350 -0.014 0.000 0.194 48 E C 1.768 178.365 176.600 -0.005 0.000 0.997 48 E CA 1.526 57.923 56.400 -0.005 0.000 0.801 48 E CB -1.379 28.319 29.700 -0.004 0.000 0.746 48 E HN 0.169 nan 8.360 nan 0.000 0.450 49 A N 0.813 123.630 122.820 -0.005 0.000 2.412 49 A HA 0.089 4.400 4.320 -0.014 0.000 0.253 49 A C 1.596 179.176 177.584 -0.006 0.000 1.334 49 A CA 0.054 52.088 52.037 -0.005 0.000 0.929 49 A CB -0.504 18.494 19.000 -0.005 0.000 0.983 49 A HN 0.115 nan 8.150 nan 0.000 0.508 50 K N 0.062 120.458 120.400 -0.007 0.000 2.025 50 K HA -0.084 4.227 4.320 -0.014 0.000 0.207 50 K C 2.024 178.619 176.600 -0.007 0.000 1.049 50 K CA 1.446 57.728 56.287 -0.008 0.000 0.933 50 K CB -0.450 32.046 32.500 -0.008 0.000 0.714 50 K HN 0.401 nan 8.250 nan 0.000 0.438 51 G N 1.275 110.072 108.800 -0.006 0.000 2.476 51 G HA2 -0.294 3.658 3.960 -0.014 0.000 0.218 51 G HA3 -0.294 3.658 3.960 -0.014 0.000 0.218 51 G C 1.134 176.032 174.900 -0.004 0.000 1.164 51 G CA 1.334 46.431 45.100 -0.005 0.000 0.768 51 G HN 0.355 nan 8.290 nan 0.000 0.560 52 D N 0.396 120.794 120.400 -0.004 0.000 2.117 52 D HA -0.038 4.594 4.640 -0.014 0.000 0.198 52 D C 2.621 178.919 176.300 -0.004 0.000 0.982 52 D CA 0.371 54.369 54.000 -0.003 0.000 0.828 52 D CB -0.186 40.613 40.800 -0.002 0.000 0.967 52 D HN 0.362 nan 8.370 nan 0.000 0.464 53 I N 0.754 121.320 120.570 -0.006 0.000 2.118 53 I HA -0.282 3.880 4.170 -0.014 0.000 0.241 53 I C 2.445 178.556 176.117 -0.009 0.000 1.070 53 I CA 1.021 62.315 61.300 -0.009 0.000 1.327 53 I CB -0.147 37.845 38.000 -0.014 0.000 1.034 53 I HN -0.029 nan 8.210 nan 0.000 0.405 54 I N 0.192 120.757 120.570 -0.009 0.000 2.252 54 I HA -0.261 3.901 4.170 -0.014 0.000 0.245 54 I C 2.738 178.851 176.117 -0.005 0.000 1.102 54 I CA 1.569 62.864 61.300 -0.009 0.000 1.385 54 I CB -0.280 37.715 38.000 -0.009 0.000 1.064 54 I HN 0.333 nan 8.210 nan 0.000 0.414 55 S N -0.312 115.386 115.700 -0.004 0.000 2.383 55 S HA -0.160 4.301 4.470 -0.014 0.000 0.227 55 S C 1.970 176.570 174.600 0.000 0.000 1.026 55 S CA 1.677 59.876 58.200 -0.002 0.000 0.981 55 S CB -0.898 62.301 63.200 -0.001 0.000 0.818 55 S HN 0.349 nan 8.310 nan 0.000 0.472 56 T N 2.383 116.937 114.554 0.000 0.000 2.777 56 T HA 0.028 4.370 4.350 -0.014 0.000 0.266 56 T C 1.739 176.441 174.700 0.004 0.000 1.040 56 T CA 1.470 63.572 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 0.448 nan 8.240 nan 0.000 0.444 57 M N 0.991 120.591 119.600 -0.000 0.000 2.086 57 M HA -0.120 4.352 4.480 -0.014 0.000 0.261 57 M C 2.176 178.477 176.300 0.002 0.000 1.067 57 M CA 1.660 56.959 55.300 -0.000 0.000 1.116 57 M CB -0.326 32.268 32.600 -0.009 0.000 1.348 57 M HN 0.083 nan 8.290 nan 0.000 0.407 58 V N 0.840 120.753 119.914 -0.001 0.000 2.343 58 V HA -0.291 3.821 4.120 -0.014 0.000 0.247 58 V C 2.427 178.522 176.094 0.001 0.000 1.051 58 V CA 1.699 63.999 62.300 -0.001 0.000 1.036 58 V CB -0.738 31.084 31.823 -0.002 0.000 0.654 58 V HN 0.574 nan 8.190 nan 0.000 0.451 59 L N 0.273 121.497 121.223 0.003 0.000 2.017 59 L HA -0.133 4.198 4.340 -0.014 0.000 0.208 59 L C 2.404 179.278 176.870 0.006 0.000 1.073 59 L CA 2.271 57.114 54.840 0.004 0.000 0.745 59 L CB -0.935 41.127 42.059 0.006 0.000 0.894 59 L HN 0.452 nan 8.230 nan 0.000 0.432 60 G N -1.421 107.385 108.800 0.010 0.000 2.408 60 G HA2 -0.247 3.704 3.960 -0.014 0.000 0.217 60 G HA3 -0.247 3.704 3.960 -0.014 0.000 0.217 60 G C 1.403 176.310 174.900 0.013 0.000 1.150 60 G CA 0.307 45.416 45.100 0.015 0.000 0.776 60 G HN 0.453 nan 8.290 nan 0.000 0.542 61 Q N 0.108 119.914 119.800 0.011 0.000 2.084 61 Q HA -0.007 4.325 4.340 -0.014 0.000 0.202 61 Q C 3.040 179.036 176.000 -0.007 0.000 0.978 61 Q CA 1.104 56.911 55.803 0.006 0.000 0.844 61 Q CB -0.244 28.497 28.738 0.005 0.000 0.898 61 Q HN 0.473 nan 8.270 nan 0.000 0.426 62 A N 0.426 123.242 122.820 -0.008 0.000 1.883 62 A HA -0.171 4.140 4.320 -0.014 0.000 0.217 62 A C 2.329 179.899 177.584 -0.023 0.000 1.186 62 A CA 1.569 53.597 52.037 -0.015 0.000 0.624 62 A CB -0.817 18.178 19.000 -0.008 0.000 0.822 62 A HN 0.222 nan 8.150 nan 0.000 0.444 63 V N -0.144 119.762 119.914 -0.013 0.000 2.332 63 V HA -0.263 3.849 4.120 -0.014 0.000 0.248 63 V C 2.983 179.057 176.094 -0.034 0.000 1.055 63 V CA 1.963 64.253 62.300 -0.016 0.000 1.038 63 V CB -1.264 30.559 31.823 -0.000 0.000 0.651 63 V HN 0.618 nan 8.190 nan 0.000 0.450 64 A N -0.307 122.498 122.820 -0.026 0.000 2.125 64 A HA -0.210 4.102 4.320 -0.014 0.000 0.219 64 A C 2.138 179.684 177.584 -0.063 0.000 1.156 64 A CA 1.741 53.758 52.037 -0.034 0.000 0.671 64 A CB -0.427 18.567 19.000 -0.010 0.000 0.794 64 A HN 0.580 nan 8.150 nan 0.000 0.459 65 E N 0.544 120.700 120.200 -0.073 0.000 2.285 65 E HA -0.108 4.233 4.350 -0.014 0.000 0.194 65 E C 2.095 178.584 176.600 -0.185 0.000 0.997 65 E CA 1.209 57.551 56.400 -0.097 0.000 0.845 65 E CB -0.281 29.377 29.700 -0.070 0.000 0.782 65 E HN 0.671 nan 8.360 nan 0.000 0.491 66 S N -0.670 114.883 115.700 -0.246 0.000 2.370 66 S HA -0.248 4.214 4.470 -0.014 0.000 0.226 66 S C 2.174 176.180 174.600 -0.990 0.000 1.033 66 S CA 1.895 59.794 58.200 -0.502 0.000 1.011 66 S CB -1.302 61.664 63.200 -0.391 0.000 0.852 66 S HN 0.448 nan 8.310 nan 0.000 0.457 67 T N -1.619 112.549 114.554 -0.643 0.000 2.995 67 T HA 0.204 4.545 4.350 -0.014 0.000 0.269 67 T C 1.961 176.518 174.700 -0.238 0.000 1.091 67 T CA 0.969 62.783 62.100 -0.477 0.000 1.128 67 T CB -1.010 67.790 68.868 -0.112 0.000 0.891 67 T HN 0.483 nan 8.240 nan 0.000 0.492 68 G N 1.825 110.507 108.800 -0.195 0.000 2.408 68 G HA2 -0.028 3.924 3.960 -0.014 0.000 0.217 68 G HA3 -0.028 3.924 3.960 -0.014 0.000 0.217 68 G C 1.453 176.305 174.900 -0.080 0.000 1.150 68 G CA 0.573 45.615 45.100 -0.096 0.000 0.776 68 G HN 0.442 nan 8.290 nan 0.000 0.542 69 I N 0.401 120.883 120.570 -0.147 0.000 2.252 69 I HA -0.079 4.082 4.170 -0.014 0.000 0.245 69 I C 2.543 178.695 176.117 0.059 0.000 1.102 69 I CA 0.573 61.835 61.300 -0.064 0.000 1.385 69 I CB -1.284 36.664 38.000 -0.086 0.000 1.064 69 I HN 0.149 nan 8.210 nan 0.000 0.414 70 Y N 1.315 121.621 120.300 0.011 0.000 2.128 70 Y HA -0.161 4.392 4.550 0.004 0.000 0.284 70 Y C 2.998 178.906 175.900 0.013 0.000 1.154 70 Y CA 0.850 58.957 58.100 0.011 0.000 1.149 70 Y CB -1.583 36.883 38.460 0.009 0.000 0.976 70 Y HN 0.106 nan 8.280 nan 0.000 0.505 71 S N 0.164 115.963 115.700 0.166 0.000 2.359 71 S HA -0.180 4.282 4.470 -0.014 0.000 0.224 71 S C 2.136 176.783 174.600 0.079 0.000 1.035 71 S CA 1.354 59.614 58.200 0.100 0.000 1.018 71 S CB -0.801 62.437 63.200 0.064 0.000 0.876 71 S HN 0.379 nan 8.310 nan 0.000 0.448 72 L N 1.800 123.062 121.223 0.066 0.000 2.042 72 L HA -0.057 4.275 4.340 -0.014 0.000 0.210 72 L C 2.141 179.054 176.870 0.071 0.000 1.076 72 L CA 1.563 56.438 54.840 0.059 0.000 0.749 72 L CB -0.638 41.447 42.059 0.043 0.000 0.893 72 L HN 0.128 nan 8.230 nan 0.000 0.432 73 V N -0.334 119.631 119.914 0.086 0.000 2.358 73 V HA -0.265 3.847 4.120 -0.014 0.000 0.246 73 V C 2.509 178.641 176.094 0.064 0.000 1.047 73 V CA 1.575 63.922 62.300 0.078 0.000 1.035 73 V CB -0.513 31.366 31.823 0.092 0.000 0.658 73 V HN 0.371 nan 8.190 nan 0.000 0.452 74 I N 0.643 121.252 120.570 0.065 0.000 2.226 74 I HA -0.227 3.934 4.170 -0.014 0.000 0.245 74 I C 2.710 178.854 176.117 0.044 0.000 1.100 74 I CA 2.005 63.333 61.300 0.045 0.000 1.374 74 I CB -1.657 36.374 38.000 0.051 0.000 1.057 74 I HN 0.312 nan 8.210 nan 0.000 0.413 75 A N 0.791 123.642 122.820 0.052 0.000 1.902 75 A HA -0.162 4.150 4.320 -0.014 0.000 0.217 75 A C 2.390 180.006 177.584 0.052 0.000 1.181 75 A CA 1.350 53.415 52.037 0.046 0.000 0.623 75 A CB -0.836 18.192 19.000 0.046 0.000 0.818 75 A HN 0.417 nan 8.150 nan 0.000 0.443 76 L N -0.877 120.398 121.223 0.087 0.000 2.217 76 L HA -0.092 4.239 4.340 -0.014 0.000 0.211 76 L C 2.386 179.342 176.870 0.143 0.000 1.107 76 L CA 0.658 55.595 54.840 0.161 0.000 0.783 76 L CB -0.392 41.770 42.059 0.171 0.000 0.919 76 L HN 0.376 nan 8.230 nan 0.000 0.442 77 I N -0.241 120.371 120.570 0.070 0.000 2.163 77 I HA -0.316 3.846 4.170 -0.014 0.000 0.240 77 I C 2.377 178.492 176.117 -0.003 0.000 1.081 77 I CA 1.379 62.696 61.300 0.029 0.000 1.353 77 I CB -0.162 37.830 38.000 -0.014 0.000 1.054 77 I HN 0.166 nan 8.210 nan 0.000 0.407 78 L N 0.070 121.287 121.223 -0.010 0.000 2.079 78 L HA -0.243 4.089 4.340 -0.014 0.000 0.210 78 L C 2.390 179.237 176.870 -0.038 0.000 1.081 78 L CA 1.364 56.196 54.840 -0.013 0.000 0.752 78 L CB -0.493 41.582 42.059 0.027 0.000 0.896 78 L HN 0.299 nan 8.230 nan 0.000 0.433 79 L N -2.490 118.682 121.223 -0.084 0.000 2.162 79 L HA -0.122 4.209 4.340 -0.014 0.000 0.205 79 L C 1.794 178.452 176.870 -0.355 0.000 1.086 79 L CA 1.233 55.910 54.840 -0.271 0.000 0.778 79 L CB -0.281 41.492 42.059 -0.476 0.000 0.928 79 L HN 0.231 nan 8.230 nan 0.000 0.446 80 Y N -1.153 119.148 120.300 0.001 0.000 2.423 80 Y HA 0.402 4.942 4.550 -0.016 0.000 0.257 80 Y C 1.113 177.007 175.900 -0.010 0.000 1.087 80 Y CA -0.044 58.055 58.100 -0.002 0.000 1.258 80 Y CB 0.805 39.264 38.460 -0.001 0.000 1.237 80 Y HN -0.010 nan 8.280 nan 0.000 0.517 81 A N 0.646 123.533 122.820 0.113 0.000 3.176 81 A HA 0.174 4.486 4.320 -0.014 0.000 0.265 81 A C -0.751 176.823 177.584 -0.017 0.000 0.936 81 A CA -0.526 51.538 52.037 0.046 0.000 1.033 81 A CB -0.390 18.631 19.000 0.035 0.000 1.158 81 A HN 0.180 nan 8.150 nan 0.000 0.485 82 N N 2.111 120.798 118.700 -0.021 0.000 2.438 82 N HA 0.089 4.821 4.740 -0.014 0.000 0.267 82 N C -1.542 173.896 175.510 -0.120 0.000 1.222 82 N CA -0.707 52.302 53.050 -0.068 0.000 0.930 82 N CB 1.315 39.798 38.487 -0.006 0.000 1.083 82 N HN 0.247 nan 8.380 nan 0.000 0.476 83 P HA 0.040 nan 4.420 nan 0.000 0.245 83 P C 0.792 177.944 177.300 -0.246 0.000 1.206 83 P CA 0.666 63.583 63.100 -0.304 0.000 0.781 83 P CB 0.081 31.530 31.700 -0.418 0.000 0.994 84 F N 0.488 120.441 119.950 0.006 0.000 2.317 84 F HA -0.075 4.442 4.527 -0.016 0.000 0.293 84 F C 2.495 178.299 175.800 0.005 0.000 1.085 84 F CA 0.487 58.490 58.000 0.004 0.000 1.390 84 F CB -0.860 38.142 39.000 0.003 0.000 1.077 84 F HN -0.288 nan 8.300 nan 0.000 0.517 85 V N -1.258 118.762 119.914 0.176 0.000 2.469 85 V HA -0.159 3.953 4.120 -0.014 0.000 0.251 85 V C 2.111 178.249 176.094 0.074 0.000 1.064 85 V CA 2.129 64.493 62.300 0.107 0.000 1.066 85 V CB -1.760 30.107 31.823 0.074 0.000 0.667 85 V HN 0.332 nan 8.190 nan 0.000 0.461 86 G N -0.022 108.813 108.800 0.058 0.000 2.511 86 G HA2 0.036 3.988 3.960 -0.014 0.000 0.217 86 G HA3 0.036 3.988 3.960 -0.014 0.000 0.217 86 G C 1.440 176.367 174.900 0.045 0.000 1.133 86 G CA 0.544 45.668 45.100 0.039 0.000 0.792 86 G HN 0.546 nan 8.290 nan 0.000 0.539 87 L N 0.241 121.505 121.223 0.069 0.000 2.552 87 L HA 0.247 4.578 4.340 -0.014 0.000 0.227 87 L C 0.685 177.587 176.870 0.054 0.000 1.146 87 L CA -0.111 54.770 54.840 0.068 0.000 0.858 87 L CB -0.190 41.934 42.059 0.108 0.000 0.969 87 L HN 0.094 nan 8.230 nan 0.000 0.451 88 L N 0.526 121.781 121.223 0.054 0.000 2.319 88 L HA 0.408 4.740 4.340 -0.014 0.000 0.280 88 L C 1.049 177.934 176.870 0.025 0.000 1.099 88 L CA -0.010 54.851 54.840 0.036 0.000 0.828 88 L CB 0.477 42.559 42.059 0.040 0.000 1.150 88 L HN 0.234 nan 8.230 nan 0.000 0.442 89 G N 0.000 108.808 108.800 0.014 0.000 5.446 89 G HA2 0.000 3.952 3.960 -0.014 0.000 0.244 89 G HA3 0.000 3.952 3.960 -0.014 0.000 0.244 89 G CA 0.000 45.106 45.100 0.010 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925