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_c 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 0.000 176.287 176.300 -0.022 0.000 1.140 1 M CA 0.000 55.240 55.300 -0.101 0.000 0.988 1 M CB 0.000 32.472 32.600 -0.213 0.000 1.302 2 D N 0.332 120.754 120.400 0.037 0.000 2.411 2 D HA 0.410 5.050 4.640 -0.000 0.000 0.251 2 D C 0.573 176.918 176.300 0.075 0.000 1.201 2 D CA -0.597 53.437 54.000 0.057 0.000 0.996 2 D CB 0.722 41.566 40.800 0.074 0.000 1.101 2 D HN 0.664 nan 8.370 nan 0.000 0.504 3 M N 0.214 119.852 119.600 0.063 0.000 2.200 3 M HA 0.061 4.541 4.480 -0.000 0.000 0.265 3 M C 1.522 177.874 176.300 0.086 0.000 1.066 3 M CA 0.945 56.282 55.300 0.061 0.000 1.127 3 M CB -0.709 31.917 32.600 0.044 0.000 1.379 3 M HN 0.549 nan 8.290 nan 0.000 0.420 4 L N -0.440 120.837 121.223 0.090 0.000 2.042 4 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 4 L C 2.179 179.131 176.870 0.137 0.000 1.076 4 L CA 1.986 56.876 54.840 0.084 0.000 0.749 4 L CB -1.080 41.009 42.059 0.051 0.000 0.893 4 L HN 0.460 nan 8.230 nan 0.000 0.432 5 F N -0.675 119.276 119.950 0.001 0.000 2.186 5 F HA -0.187 4.340 4.527 -0.000 0.000 0.299 5 F C 2.304 178.102 175.800 -0.004 0.000 1.090 5 F CA 0.808 58.807 58.000 -0.003 0.000 1.307 5 F CB -0.023 38.975 39.000 -0.004 0.000 1.019 5 F HN 0.216 nan 8.300 nan 0.000 0.489 6 A N 0.675 123.630 122.820 0.224 0.000 1.865 6 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 6 A C 2.132 179.786 177.584 0.116 0.000 1.191 6 A CA 2.120 54.220 52.037 0.106 0.000 0.623 6 A CB -0.735 18.294 19.000 0.049 0.000 0.826 6 A HN 0.403 nan 8.150 nan 0.000 0.444 7 K N -1.127 119.337 120.400 0.107 0.000 2.025 7 K HA -0.089 4.231 4.320 -0.000 0.000 0.207 7 K C 2.186 178.833 176.600 0.078 0.000 1.049 7 K CA 1.675 58.012 56.287 0.083 0.000 0.933 7 K CB -0.528 32.011 32.500 0.064 0.000 0.714 7 K HN 0.499 nan 8.250 nan 0.000 0.438 8 T N 1.213 115.815 114.554 0.080 0.000 2.620 8 T HA -0.196 4.154 4.350 -0.000 0.000 0.267 8 T C 1.945 176.688 174.700 0.072 0.000 1.044 8 T CA 1.934 64.063 62.100 0.049 0.000 1.161 8 T CB -0.455 68.410 68.868 -0.006 0.000 0.862 8 T HN 0.237 nan 8.240 nan 0.000 0.438 9 V N 0.309 120.306 119.914 0.139 0.000 2.591 9 V HA -0.009 4.111 4.120 -0.000 0.000 0.249 9 V C 2.313 178.431 176.094 0.040 0.000 1.053 9 V CA 1.227 63.593 62.300 0.109 0.000 1.068 9 V CB -0.619 31.304 31.823 0.166 0.000 0.689 9 V HN 0.340 nan 8.190 nan 0.000 0.462 10 V N 0.224 120.159 119.914 0.035 0.000 2.307 10 V HA -0.170 3.950 4.120 -0.000 0.000 0.245 10 V C 2.544 178.668 176.094 0.051 0.000 1.045 10 V CA 2.589 64.891 62.300 0.002 0.000 1.024 10 V CB -0.284 31.555 31.823 0.027 0.000 0.651 10 V HN 0.586 nan 8.190 nan 0.000 0.449 11 L N -0.313 120.949 121.223 0.066 0.000 2.093 11 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 11 L C 2.704 179.594 176.870 0.033 0.000 1.085 11 L CA 1.452 56.327 54.840 0.058 0.000 0.755 11 L CB -0.842 41.240 42.059 0.038 0.000 0.904 11 L HN 0.373 nan 8.230 nan 0.000 0.435 12 A N 0.241 123.075 122.820 0.023 0.000 1.902 12 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 12 A C 2.524 180.115 177.584 0.011 0.000 1.181 12 A CA 1.827 53.871 52.037 0.011 0.000 0.623 12 A CB -0.658 18.348 19.000 0.010 0.000 0.818 12 A HN 0.400 nan 8.150 nan 0.000 0.443 13 A N -0.812 122.012 122.820 0.007 0.000 1.930 13 A HA -0.004 4.316 4.320 -0.000 0.000 0.217 13 A C 2.407 180.003 177.584 0.020 0.000 1.175 13 A CA 1.849 53.883 52.037 -0.004 0.000 0.627 13 A CB -0.741 18.232 19.000 -0.045 0.000 0.815 13 A HN 0.437 nan 8.150 nan 0.000 0.443 14 S N 0.029 115.761 115.700 0.054 0.000 2.368 14 S HA -0.070 4.400 4.470 -0.000 0.000 0.225 14 S C 2.314 176.944 174.600 0.050 0.000 1.030 14 S CA 1.172 59.434 58.200 0.103 0.000 0.999 14 S CB -0.460 62.831 63.200 0.152 0.000 0.844 14 S HN 0.794 nan 8.310 nan 0.000 0.459 15 A N 1.131 123.965 122.820 0.023 0.000 1.883 15 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 15 A C 2.352 179.941 177.584 0.009 0.000 1.186 15 A CA 1.731 53.770 52.037 0.003 0.000 0.624 15 A CB -0.971 18.026 19.000 -0.006 0.000 0.822 15 A HN 0.352 nan 8.150 nan 0.000 0.444 16 V N -0.194 119.728 119.914 0.012 0.000 2.358 16 V HA -0.154 3.966 4.120 -0.000 0.000 0.246 16 V C 2.801 178.906 176.094 0.019 0.000 1.047 16 V CA 1.926 64.233 62.300 0.011 0.000 1.035 16 V CB -1.374 30.453 31.823 0.008 0.000 0.658 16 V HN 0.628 nan 8.190 nan 0.000 0.452 17 G N -0.660 108.158 108.800 0.030 0.000 2.432 17 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.219 17 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.219 17 G C 1.674 176.599 174.900 0.042 0.000 1.135 17 G CA 1.054 46.179 45.100 0.042 0.000 0.767 17 G HN 0.604 nan 8.290 nan 0.000 0.550 18 A N 0.731 123.572 122.820 0.035 0.000 1.903 18 A HA 0.318 4.638 4.320 -0.000 0.000 0.213 18 A C 2.689 180.287 177.584 0.023 0.000 1.185 18 A CA 1.673 53.727 52.037 0.028 0.000 0.628 18 A CB -0.915 18.093 19.000 0.013 0.000 0.830 18 A HN 0.440 nan 8.150 nan 0.000 0.446 19 G N -0.686 108.124 108.800 0.016 0.000 2.442 19 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.219 19 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.219 19 G C 1.532 176.443 174.900 0.018 0.000 1.141 19 G CA 1.767 46.875 45.100 0.014 0.000 0.763 19 G HN 0.435 nan 8.290 nan 0.000 0.554 20 T N 1.558 116.125 114.554 0.021 0.000 2.812 20 T HA 0.130 4.480 4.350 -0.000 0.000 0.264 20 T C 2.844 177.560 174.700 0.027 0.000 1.042 20 T CA 1.232 63.345 62.100 0.021 0.000 1.140 20 T CB -0.386 68.494 68.868 0.021 0.000 0.870 20 T HN 0.362 nan 8.240 nan 0.000 0.445 21 A N 2.230 125.070 122.820 0.033 0.000 1.948 21 A HA -0.135 4.185 4.320 -0.000 0.000 0.220 21 A C 2.204 179.810 177.584 0.037 0.000 1.177 21 A CA 1.472 53.533 52.037 0.040 0.000 0.636 21 A CB -0.653 18.375 19.000 0.048 0.000 0.815 21 A HN 0.335 nan 8.150 nan 0.000 0.449 22 M N -0.530 119.089 119.600 0.030 0.000 2.549 22 M HA 0.031 4.511 4.480 -0.000 0.000 0.260 22 M C 1.767 178.079 176.300 0.020 0.000 1.076 22 M CA 0.766 56.081 55.300 0.026 0.000 1.090 22 M CB -1.127 31.486 32.600 0.023 0.000 1.418 22 M HN 0.456 nan 8.290 nan 0.000 0.486 23 I N 0.237 120.819 120.570 0.020 0.000 2.567 23 I HA -0.207 3.963 4.170 -0.000 0.000 0.257 23 I C 2.476 178.602 176.117 0.015 0.000 1.184 23 I CA 0.669 61.979 61.300 0.016 0.000 1.451 23 I CB -0.644 37.365 38.000 0.015 0.000 1.089 23 I HN 0.201 nan 8.210 nan 0.000 0.441 24 A N 1.254 124.085 122.820 0.020 0.000 2.032 24 A HA -0.176 4.144 4.320 -0.000 0.000 0.221 24 A C 2.410 179.998 177.584 0.007 0.000 1.165 24 A CA 1.823 53.870 52.037 0.018 0.000 0.645 24 A CB -1.301 17.717 19.000 0.029 0.000 0.807 24 A HN 0.483 nan 8.150 nan 0.000 0.453 25 G N -0.258 108.545 108.800 0.006 0.000 2.535 25 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.218 25 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.218 25 G C 1.367 176.268 174.900 0.000 0.000 1.122 25 G CA 0.849 45.949 45.100 -0.000 0.000 0.769 25 G HN 0.531 nan 8.290 nan 0.000 0.549 26 I N 1.135 121.707 120.570 0.003 0.000 2.208 26 I HA -0.163 4.007 4.170 -0.000 0.000 0.245 26 I C 2.991 179.109 176.117 0.001 0.000 1.097 26 I CA 1.289 62.592 61.300 0.003 0.000 1.363 26 I CB -0.276 37.727 38.000 0.005 0.000 1.051 26 I HN 0.262 nan 8.210 nan 0.000 0.413 27 G N 0.885 109.684 108.800 -0.002 0.000 2.394 27 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.215 27 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.215 27 G C -0.587 174.309 174.900 -0.006 0.000 1.165 27 G CA 0.372 45.469 45.100 -0.004 0.000 0.784 27 G HN 0.314 nan 8.290 nan 0.000 0.535 28 P HA -0.035 nan 4.420 nan 0.000 0.216 28 P C 2.081 179.382 177.300 0.002 0.000 1.150 28 P CA 1.670 64.763 63.100 -0.012 0.000 0.837 28 P CB -0.302 31.382 31.700 -0.027 0.000 0.786 29 G N -0.699 108.103 108.800 0.004 0.000 2.421 29 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.217 29 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.217 29 G C 1.539 176.453 174.900 0.023 0.000 1.143 29 G CA 0.460 45.567 45.100 0.011 0.000 0.784 29 G HN 0.154 nan 8.290 nan 0.000 0.541 30 V N 1.390 121.317 119.914 0.022 0.000 2.283 30 V HA 0.008 4.128 4.120 -0.000 0.000 0.243 30 V C 3.131 179.259 176.094 0.056 0.000 1.039 30 V CA 1.980 64.299 62.300 0.033 0.000 1.016 30 V CB -1.055 30.776 31.823 0.013 0.000 0.650 30 V HN 0.391 nan 8.190 nan 0.000 0.449 31 G N -1.014 107.810 108.800 0.039 0.000 2.418 31 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.217 31 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.217 31 G C 1.523 176.490 174.900 0.112 0.000 1.158 31 G CA 0.793 45.930 45.100 0.061 0.000 0.771 31 G HN 0.557 nan 8.290 nan 0.000 0.545 32 Q N -0.111 119.729 119.800 0.066 0.000 2.096 32 Q HA 0.058 4.398 4.340 -0.000 0.000 0.197 32 Q C 2.880 178.910 176.000 0.050 0.000 0.964 32 Q CA 0.794 56.628 55.803 0.051 0.000 0.838 32 Q CB -0.297 28.454 28.738 0.022 0.000 0.906 32 Q HN 0.433 nan 8.270 nan 0.000 0.444 33 G N 0.509 109.341 108.800 0.053 0.000 2.440 33 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.218 33 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.218 33 G C 1.204 176.139 174.900 0.058 0.000 1.154 33 G CA 0.974 46.100 45.100 0.043 0.000 0.767 33 G HN 0.375 nan 8.290 nan 0.000 0.552 34 Y N 2.046 122.343 120.300 -0.005 0.000 2.081 34 Y HA -0.113 4.437 4.550 -0.000 0.000 0.280 34 Y C 2.936 178.833 175.900 -0.004 0.000 1.163 34 Y CA 1.906 60.003 58.100 -0.004 0.000 1.135 34 Y CB -0.567 37.891 38.460 -0.004 0.000 0.970 34 Y HN 0.246 nan 8.280 nan 0.000 0.498 35 A N 0.434 123.275 122.820 0.036 0.000 2.024 35 A HA -0.126 4.194 4.320 -0.000 0.000 0.220 35 A C 2.354 179.863 177.584 -0.125 0.000 1.164 35 A CA 1.851 53.845 52.037 -0.071 0.000 0.643 35 A CB -1.447 17.580 19.000 0.044 0.000 0.806 35 A HN 0.672 nan 8.150 nan 0.000 0.451 36 A N -0.683 122.087 122.820 -0.084 0.000 1.968 36 A HA 0.231 4.551 4.320 -0.000 0.000 0.217 36 A C 2.312 179.833 177.584 -0.105 0.000 1.169 36 A CA 1.585 53.578 52.037 -0.073 0.000 0.638 36 A CB -1.070 17.908 19.000 -0.037 0.000 0.812 36 A HN 0.648 nan 8.150 nan 0.000 0.446 37 G N -0.029 108.679 108.800 -0.153 0.000 2.402 37 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.216 37 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.216 37 G C 1.571 176.350 174.900 -0.201 0.000 1.162 37 G CA 0.909 45.911 45.100 -0.163 0.000 0.777 37 G HN 0.359 nan 8.290 nan 0.000 0.539 38 K N 1.214 121.423 120.400 -0.318 0.000 2.057 38 K HA 0.076 4.396 4.320 -0.000 0.000 0.207 38 K C 2.830 179.347 176.600 -0.137 0.000 1.049 38 K CA 1.169 57.305 56.287 -0.251 0.000 0.931 38 K CB -1.006 31.305 32.500 -0.315 0.000 0.714 38 K HN 0.254 nan 8.250 nan 0.000 0.440 39 A N 1.131 123.880 122.820 -0.118 0.000 1.865 39 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 39 A C 2.560 180.108 177.584 -0.060 0.000 1.191 39 A CA 1.962 53.956 52.037 -0.072 0.000 0.623 39 A CB -0.945 18.021 19.000 -0.056 0.000 0.826 39 A HN 0.050 nan 8.150 nan 0.000 0.444 40 V N 0.199 120.075 119.914 -0.064 0.000 2.282 40 V HA -0.334 3.786 4.120 -0.000 0.000 0.249 40 V C 2.631 178.698 176.094 -0.046 0.000 1.057 40 V CA 2.662 64.933 62.300 -0.049 0.000 1.032 40 V CB -0.662 31.132 31.823 -0.048 0.000 0.645 40 V HN 0.833 nan 8.190 nan 0.000 0.447 41 E N -0.280 119.885 120.200 -0.058 0.000 2.051 41 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 41 E C 2.288 178.865 176.600 -0.038 0.000 0.991 41 E CA 1.678 58.049 56.400 -0.048 0.000 0.799 41 E CB -0.157 29.507 29.700 -0.060 0.000 0.748 41 E HN 0.603 nan 8.360 nan 0.000 0.449 42 S N 0.553 116.228 115.700 -0.042 0.000 2.382 42 S HA -0.160 4.310 4.470 -0.000 0.000 0.228 42 S C 2.170 176.755 174.600 -0.025 0.000 1.027 42 S CA 1.299 59.480 58.200 -0.032 0.000 0.991 42 S CB -0.331 62.849 63.200 -0.034 0.000 0.823 42 S HN 0.460 nan 8.310 nan 0.000 0.469 43 V N 0.395 120.294 119.914 -0.026 0.000 2.515 43 V HA -0.012 4.108 4.120 -0.000 0.000 0.250 43 V C 2.278 178.362 176.094 -0.017 0.000 1.058 43 V CA 1.373 63.661 62.300 -0.020 0.000 1.064 43 V CB -1.448 30.363 31.823 -0.019 0.000 0.675 43 V HN 0.409 nan 8.190 nan 0.000 0.461 44 A N 0.638 123.446 122.820 -0.019 0.000 1.897 44 A HA -0.062 4.258 4.320 -0.000 0.000 0.215 44 A C 2.457 180.032 177.584 -0.014 0.000 1.181 44 A CA 1.622 53.649 52.037 -0.016 0.000 0.620 44 A CB -0.495 18.494 19.000 -0.017 0.000 0.821 44 A HN 0.531 nan 8.150 nan 0.000 0.443 45 R N -0.261 120.230 120.500 -0.015 0.000 2.075 45 R HA -0.046 4.294 4.340 -0.000 0.000 0.232 45 R C 0.078 176.371 176.300 -0.010 0.000 1.126 45 R CA 1.377 57.470 56.100 -0.012 0.000 0.963 45 R CB -0.081 30.212 30.300 -0.012 0.000 0.858 45 R HN 0.687 nan 8.270 nan 0.000 0.435 46 Q N -0.307 119.486 119.800 -0.011 0.000 2.932 46 Q HA 0.253 4.593 4.340 -0.000 0.000 0.248 46 Q C -2.546 173.448 176.000 -0.010 0.000 0.982 46 Q CA -1.812 53.985 55.803 -0.009 0.000 0.730 46 Q CB 1.785 30.518 28.738 -0.009 0.000 1.249 46 Q HN -0.009 nan 8.270 nan 0.000 0.476 47 P HA -0.167 nan 4.420 nan 0.000 0.225 47 P C 0.352 177.648 177.300 -0.008 0.000 1.148 47 P CA 1.204 64.299 63.100 -0.009 0.000 0.779 47 P CB 0.379 32.074 31.700 -0.008 0.000 0.780 48 E N -0.410 119.786 120.200 -0.007 0.000 2.358 48 E HA 0.023 4.373 4.350 -0.000 0.000 0.195 48 E C 1.854 178.450 176.600 -0.006 0.000 1.010 48 E CA 0.852 57.248 56.400 -0.006 0.000 0.856 48 E CB -1.008 28.689 29.700 -0.005 0.000 0.795 48 E HN 0.191 nan 8.360 nan 0.000 0.504 49 A N 1.004 123.820 122.820 -0.007 0.000 2.178 49 A HA 0.007 4.327 4.320 -0.000 0.000 0.211 49 A C 1.898 179.477 177.584 -0.008 0.000 1.157 49 A CA 0.443 52.475 52.037 -0.007 0.000 0.780 49 A CB -0.280 18.715 19.000 -0.008 0.000 0.828 49 A HN 0.106 nan 8.150 nan 0.000 0.476 50 K N 0.117 120.511 120.400 -0.009 0.000 2.127 50 K HA -0.240 4.080 4.320 -0.000 0.000 0.212 50 K C 1.960 178.555 176.600 -0.009 0.000 1.050 50 K CA 1.786 58.067 56.287 -0.010 0.000 0.929 50 K CB -0.571 31.924 32.500 -0.009 0.000 0.715 50 K HN 0.439 nan 8.250 nan 0.000 0.457 51 G N 1.177 109.973 108.800 -0.007 0.000 2.587 51 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.217 51 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.217 51 G C 1.074 175.971 174.900 -0.006 0.000 1.240 51 G CA 1.348 46.445 45.100 -0.006 0.000 0.794 51 G HN 0.365 nan 8.290 nan 0.000 0.580 52 D N 0.318 120.714 120.400 -0.005 0.000 2.218 52 D HA -0.038 4.602 4.640 -0.000 0.000 0.204 52 D C 2.511 178.807 176.300 -0.006 0.000 0.976 52 D CA 0.302 54.300 54.000 -0.005 0.000 0.853 52 D CB -0.074 40.724 40.800 -0.004 0.000 0.939 52 D HN 0.377 nan 8.370 nan 0.000 0.481 53 I N 0.359 120.924 120.570 -0.009 0.000 2.163 53 I HA -0.227 3.943 4.170 -0.000 0.000 0.240 53 I C 2.239 178.348 176.117 -0.013 0.000 1.081 53 I CA 0.909 62.201 61.300 -0.013 0.000 1.353 53 I CB -0.032 37.957 38.000 -0.017 0.000 1.054 53 I HN -0.058 nan 8.210 nan 0.000 0.407 54 I N 0.072 120.635 120.570 -0.012 0.000 2.406 54 I HA -0.210 3.960 4.170 -0.000 0.000 0.249 54 I C 2.734 178.846 176.117 -0.008 0.000 1.122 54 I CA 1.176 62.469 61.300 -0.011 0.000 1.431 54 I CB -0.254 37.739 38.000 -0.011 0.000 1.087 54 I HN 0.258 nan 8.210 nan 0.000 0.424 55 S N -0.023 115.673 115.700 -0.006 0.000 2.368 55 S HA -0.174 4.296 4.470 -0.000 0.000 0.224 55 S C 2.047 176.646 174.600 -0.002 0.000 1.029 55 S CA 1.795 59.993 58.200 -0.004 0.000 0.988 55 S CB -0.875 62.324 63.200 -0.003 0.000 0.838 55 S HN 0.333 nan 8.310 nan 0.000 0.462 56 T N 2.531 117.084 114.554 -0.002 0.000 2.708 56 T HA -0.079 4.271 4.350 -0.000 0.000 0.266 56 T C 1.749 176.449 174.700 0.001 0.000 1.037 56 T CA 1.721 63.821 62.100 0.000 0.000 1.146 56 T CB -0.511 68.357 68.868 0.001 0.000 0.865 56 T HN 0.505 nan 8.240 nan 0.000 0.435 57 M N 0.894 120.492 119.600 -0.004 0.000 2.073 57 M HA -0.159 4.321 4.480 -0.000 0.000 0.258 57 M C 2.232 178.531 176.300 -0.002 0.000 1.070 57 M CA 1.778 57.075 55.300 -0.005 0.000 1.103 57 M CB -0.467 32.124 32.600 -0.014 0.000 1.321 57 M HN 0.085 nan 8.290 nan 0.000 0.405 58 V N 0.935 120.847 119.914 -0.004 0.000 2.287 58 V HA -0.322 3.798 4.120 -0.000 0.000 0.248 58 V C 2.475 178.568 176.094 -0.001 0.000 1.053 58 V CA 2.062 64.360 62.300 -0.003 0.000 1.027 58 V CB -0.871 30.950 31.823 -0.004 0.000 0.646 58 V HN 0.609 nan 8.190 nan 0.000 0.447 59 L N 0.274 121.497 121.223 0.000 0.000 2.017 59 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 59 L C 2.401 179.273 176.870 0.004 0.000 1.073 59 L CA 2.413 57.254 54.840 0.002 0.000 0.745 59 L CB -1.092 40.969 42.059 0.004 0.000 0.894 59 L HN 0.457 nan 8.230 nan 0.000 0.432 60 G N -1.295 107.510 108.800 0.008 0.000 2.422 60 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.218 60 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.218 60 G C 1.431 176.338 174.900 0.012 0.000 1.140 60 G CA 0.351 45.459 45.100 0.014 0.000 0.775 60 G HN 0.467 nan 8.290 nan 0.000 0.545 61 Q N -0.127 119.678 119.800 0.008 0.000 2.123 61 Q HA 0.090 4.430 4.340 -0.000 0.000 0.199 61 Q C 3.024 179.019 176.000 -0.008 0.000 0.966 61 Q CA 0.845 56.650 55.803 0.004 0.000 0.845 61 Q CB -0.176 28.564 28.738 0.003 0.000 0.907 61 Q HN 0.467 nan 8.270 nan 0.000 0.439 62 A N 0.214 123.029 122.820 -0.009 0.000 1.917 62 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 62 A C 2.255 179.823 177.584 -0.027 0.000 1.182 62 A CA 1.555 53.582 52.037 -0.017 0.000 0.633 62 A CB -0.773 18.220 19.000 -0.011 0.000 0.819 62 A HN 0.234 nan 8.150 nan 0.000 0.448 63 V N -0.311 119.592 119.914 -0.018 0.000 2.307 63 V HA -0.207 3.913 4.120 -0.000 0.000 0.245 63 V C 3.026 179.096 176.094 -0.040 0.000 1.045 63 V CA 1.800 64.087 62.300 -0.021 0.000 1.024 63 V CB -1.165 30.657 31.823 -0.003 0.000 0.651 63 V HN 0.623 nan 8.190 nan 0.000 0.449 64 A N -0.250 122.554 122.820 -0.027 0.000 2.084 64 A HA -0.280 4.040 4.320 -0.000 0.000 0.221 64 A C 2.112 179.659 177.584 -0.062 0.000 1.161 64 A CA 2.101 54.118 52.037 -0.033 0.000 0.653 64 A CB -0.463 18.533 19.000 -0.008 0.000 0.802 64 A HN 0.615 nan 8.150 nan 0.000 0.457 65 E N 0.270 120.425 120.200 -0.074 0.000 2.435 65 E HA -0.070 4.280 4.350 -0.000 0.000 0.195 65 E C 1.992 178.482 176.600 -0.184 0.000 1.029 65 E CA 0.988 57.331 56.400 -0.096 0.000 0.865 65 E CB -0.209 29.450 29.700 -0.067 0.000 0.833 65 E HN 0.703 nan 8.360 nan 0.000 0.510 66 S N -0.882 114.666 115.700 -0.252 0.000 2.382 66 S HA -0.210 4.260 4.470 -0.000 0.000 0.228 66 S C 2.114 176.155 174.600 -0.931 0.000 1.027 66 S CA 1.610 59.505 58.200 -0.509 0.000 0.991 66 S CB -1.011 61.923 63.200 -0.443 0.000 0.823 66 S HN 0.402 nan 8.310 nan 0.000 0.469 67 T N -1.896 112.296 114.554 -0.604 0.000 3.067 67 T HA 0.306 4.656 4.350 -0.000 0.000 0.257 67 T C 1.933 176.534 174.700 -0.164 0.000 1.105 67 T CA 0.643 62.502 62.100 -0.401 0.000 1.104 67 T CB -0.696 68.118 68.868 -0.088 0.000 0.925 67 T HN 0.435 nan 8.240 nan 0.000 0.498 68 G N 2.474 111.178 108.800 -0.160 0.000 2.446 68 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.217 68 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.217 68 G C 1.436 176.296 174.900 -0.065 0.000 1.168 68 G CA 0.850 45.902 45.100 -0.081 0.000 0.771 68 G HN 0.470 nan 8.290 nan 0.000 0.551 69 I N 0.024 120.519 120.570 -0.126 0.000 2.353 69 I HA -0.050 4.120 4.170 -0.000 0.000 0.248 69 I C 2.534 178.692 176.117 0.068 0.000 1.119 69 I CA 0.565 61.834 61.300 -0.053 0.000 1.417 69 I CB -1.179 36.775 38.000 -0.076 0.000 1.078 69 I HN 0.127 nan 8.210 nan 0.000 0.421 70 Y N 1.579 121.886 120.300 0.012 0.000 2.114 70 Y HA -0.171 4.379 4.550 -0.000 0.000 0.284 70 Y C 3.041 178.950 175.900 0.015 0.000 1.143 70 Y CA 0.835 58.942 58.100 0.012 0.000 1.135 70 Y CB -1.526 36.940 38.460 0.011 0.000 0.980 70 Y HN 0.095 nan 8.280 nan 0.000 0.499 71 S N 0.231 116.032 115.700 0.168 0.000 2.368 71 S HA -0.225 4.245 4.470 -0.000 0.000 0.226 71 S C 2.132 176.778 174.600 0.076 0.000 1.044 71 S CA 1.626 59.884 58.200 0.097 0.000 1.062 71 S CB -0.885 62.355 63.200 0.066 0.000 0.931 71 S HN 0.349 nan 8.310 nan 0.000 0.440 72 L N 1.563 122.825 121.223 0.065 0.000 2.083 72 L HA -0.046 4.294 4.340 -0.000 0.000 0.209 72 L C 2.158 179.070 176.870 0.071 0.000 1.083 72 L CA 1.408 56.283 54.840 0.059 0.000 0.752 72 L CB -0.564 41.522 42.059 0.045 0.000 0.899 72 L HN 0.132 nan 8.230 nan 0.000 0.433 73 V N -0.527 119.438 119.914 0.085 0.000 2.307 73 V HA -0.273 3.847 4.120 -0.000 0.000 0.245 73 V C 2.464 178.597 176.094 0.064 0.000 1.045 73 V CA 1.556 63.903 62.300 0.079 0.000 1.024 73 V CB -0.471 31.408 31.823 0.093 0.000 0.651 73 V HN 0.319 nan 8.190 nan 0.000 0.449 74 I N 0.762 121.370 120.570 0.064 0.000 2.127 74 I HA -0.271 3.899 4.170 -0.000 0.000 0.241 74 I C 2.753 178.896 176.117 0.043 0.000 1.075 74 I CA 2.204 63.532 61.300 0.045 0.000 1.334 74 I CB -1.775 36.257 38.000 0.052 0.000 1.040 74 I HN 0.318 nan 8.210 nan 0.000 0.405 75 A N 0.804 123.654 122.820 0.051 0.000 1.908 75 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 75 A C 2.441 180.052 177.584 0.046 0.000 1.181 75 A CA 1.476 53.538 52.037 0.041 0.000 0.627 75 A CB -0.917 18.107 19.000 0.040 0.000 0.818 75 A HN 0.426 nan 8.150 nan 0.000 0.445 76 L N -0.814 120.459 121.223 0.084 0.000 2.083 76 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 76 L C 2.504 179.469 176.870 0.158 0.000 1.083 76 L CA 1.166 56.104 54.840 0.165 0.000 0.752 76 L CB -0.534 41.627 42.059 0.170 0.000 0.899 76 L HN 0.396 nan 8.230 nan 0.000 0.433 77 I N -0.114 120.505 120.570 0.082 0.000 2.091 77 I HA -0.372 3.798 4.170 -0.000 0.000 0.239 77 I C 2.436 178.551 176.117 -0.004 0.000 1.061 77 I CA 1.633 62.954 61.300 0.035 0.000 1.317 77 I CB -0.290 37.705 38.000 -0.007 0.000 1.031 77 I HN 0.189 nan 8.210 nan 0.000 0.401 78 L N -0.083 121.131 121.223 -0.015 0.000 2.127 78 L HA -0.233 4.107 4.340 -0.000 0.000 0.211 78 L C 2.382 179.220 176.870 -0.053 0.000 1.089 78 L CA 1.114 55.941 54.840 -0.021 0.000 0.757 78 L CB -0.412 41.663 42.059 0.026 0.000 0.899 78 L HN 0.319 nan 8.230 nan 0.000 0.434 79 L N -2.249 118.907 121.223 -0.113 0.000 2.127 79 L HA -0.130 4.210 4.340 -0.000 0.000 0.203 79 L C 1.899 178.530 176.870 -0.398 0.000 1.080 79 L CA 1.506 56.153 54.840 -0.321 0.000 0.768 79 L CB -0.327 41.408 42.059 -0.540 0.000 0.924 79 L HN 0.268 nan 8.230 nan 0.000 0.444 80 Y N -1.218 119.081 120.300 -0.001 0.000 2.467 80 Y HA 0.354 4.904 4.550 0.000 0.000 0.259 80 Y C 1.189 177.081 175.900 -0.014 0.000 1.084 80 Y CA -0.035 58.063 58.100 -0.004 0.000 1.275 80 Y CB 0.672 39.130 38.460 -0.003 0.000 1.208 80 Y HN -0.014 nan 8.280 nan 0.000 0.511 81 A N 0.873 123.762 122.820 0.116 0.000 3.248 81 A HA 0.198 4.518 4.320 -0.000 0.000 0.315 81 A C -0.699 176.870 177.584 -0.025 0.000 0.974 81 A CA -0.516 51.547 52.037 0.043 0.000 0.939 81 A CB -0.464 18.555 19.000 0.032 0.000 1.061 81 A HN 0.194 nan 8.150 nan 0.000 0.481 82 N N 1.952 120.633 118.700 -0.031 0.000 2.431 82 N HA 0.151 4.891 4.740 -0.000 0.000 0.265 82 N C -1.863 173.560 175.510 -0.146 0.000 1.184 82 N CA -0.979 52.019 53.050 -0.086 0.000 0.943 82 N CB 1.406 39.880 38.487 -0.021 0.000 1.080 82 N HN 0.181 nan 8.380 nan 0.000 0.477 83 P HA 0.108 nan 4.420 nan 0.000 0.251 83 P C 0.730 177.874 177.300 -0.260 0.000 1.223 83 P CA 0.518 63.422 63.100 -0.327 0.000 0.796 83 P CB 0.080 31.527 31.700 -0.422 0.000 1.068 84 F N 0.230 120.185 119.950 0.008 0.000 2.270 84 F HA -0.102 4.425 4.527 0.000 0.000 0.295 84 F C 2.409 178.214 175.800 0.009 0.000 1.087 84 F CA 0.490 58.494 58.000 0.007 0.000 1.365 84 F CB -0.922 38.082 39.000 0.006 0.000 1.056 84 F HN -0.269 nan 8.300 nan 0.000 0.506 85 V N -1.111 118.899 119.914 0.160 0.000 2.332 85 V HA -0.183 3.937 4.120 -0.000 0.000 0.248 85 V C 2.263 178.400 176.094 0.071 0.000 1.055 85 V CA 2.094 64.455 62.300 0.101 0.000 1.038 85 V CB -1.848 30.016 31.823 0.068 0.000 0.651 85 V HN 0.339 nan 8.190 nan 0.000 0.450 86 G N 0.127 108.957 108.800 0.051 0.000 2.534 86 G HA2 0.005 3.965 3.960 -0.000 0.000 0.217 86 G HA3 0.005 3.965 3.960 -0.000 0.000 0.217 86 G C 1.419 176.344 174.900 0.043 0.000 1.128 86 G CA 0.647 45.769 45.100 0.036 0.000 0.784 86 G HN 0.567 nan 8.290 nan 0.000 0.542 87 L N 0.011 121.274 121.223 0.067 0.000 2.554 87 L HA 0.294 4.634 4.340 -0.000 0.000 0.226 87 L C 0.672 177.575 176.870 0.055 0.000 1.137 87 L CA -0.146 54.734 54.840 0.067 0.000 0.863 87 L CB -0.311 41.810 42.059 0.104 0.000 0.985 87 L HN 0.102 nan 8.230 nan 0.000 0.451 88 L N -0.322 120.933 121.223 0.055 0.000 2.379 88 L HA 0.639 4.979 4.340 -0.000 0.000 0.269 88 L C 0.973 177.860 176.870 0.028 0.000 1.084 88 L CA -0.236 54.628 54.840 0.039 0.000 0.802 88 L CB 0.774 42.860 42.059 0.045 0.000 1.175 88 L HN 0.167 nan 8.230 nan 0.000 0.448 89 G N 0.000 108.811 108.800 0.019 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 45.109 45.100 0.015 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925