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 2rcf_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKIMQVEKTL VSTNRIADMG HKPLLVVWEK PGAPRQVAVD AIGCIPGDWV DATA SEQUENCE LCVGSSAARE AAGSKSYPSD LTIIGIIDQW 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 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.586 32.600 -0.023 0.000 1.302 2 K N 0.846 121.237 120.400 -0.015 0.000 2.426 2 K HA 0.815 5.116 4.320 -0.031 0.000 0.251 2 K C -1.483 175.098 176.600 -0.033 0.000 0.941 2 K CA -0.784 55.498 56.287 -0.008 0.000 0.808 2 K CB 2.447 34.961 32.500 0.023 0.000 1.265 2 K HN 0.495 nan 8.250 nan 0.000 0.432 3 I N 3.109 123.642 120.570 -0.062 0.000 2.395 3 I HA 0.291 4.443 4.170 -0.031 0.000 0.289 3 I C 0.025 176.208 176.117 0.110 0.000 1.023 3 I CA 0.363 61.602 61.300 -0.101 0.000 1.350 3 I CB 0.563 38.290 38.000 -0.454 0.000 1.409 3 I HN 0.397 nan 8.210 nan 0.000 0.507 4 M N 4.621 124.319 119.600 0.164 0.000 2.664 4 M HA 0.452 4.914 4.480 -0.031 0.000 0.279 4 M C -0.875 175.445 176.300 0.033 0.000 1.275 4 M CA -0.772 54.637 55.300 0.182 0.000 0.829 4 M CB 2.332 34.981 32.600 0.081 0.000 1.727 4 M HN 0.461 nan 8.290 nan 0.000 0.459 5 Q N 1.083 120.760 119.800 -0.205 0.000 2.342 5 Q HA 0.592 4.914 4.340 -0.031 0.000 0.267 5 Q C -1.600 174.177 176.000 -0.371 0.000 1.038 5 Q CA -0.719 54.739 55.803 -0.575 0.000 0.832 5 Q CB 2.336 30.441 28.738 -1.055 0.000 1.323 5 Q HN 0.609 nan 8.270 nan 0.000 0.448 6 V N 4.093 123.791 119.914 -0.360 0.000 2.470 6 V HA -0.002 4.100 4.120 -0.031 0.000 0.276 6 V C 1.059 176.899 176.094 -0.424 0.000 1.040 6 V CA 0.315 62.407 62.300 -0.346 0.000 1.008 6 V CB 1.033 32.723 31.823 -0.222 0.000 0.990 6 V HN 0.949 nan 8.190 nan 0.000 0.477 7 E N 4.877 124.682 120.200 -0.658 0.000 2.042 7 E HA 0.026 4.358 4.350 -0.031 0.000 0.189 7 E C 0.623 177.004 176.600 -0.365 0.000 0.974 7 E CA 0.813 56.800 56.400 -0.689 0.000 0.806 7 E CB 0.422 29.359 29.700 -1.272 0.000 0.769 7 E HN 0.823 nan 8.360 nan 0.000 0.451 8 K N -1.162 119.044 120.400 -0.324 0.000 2.658 8 K HA 0.269 4.571 4.320 -0.031 0.000 0.293 8 K C -1.264 175.238 176.600 -0.164 0.000 1.026 8 K CA -0.778 55.389 56.287 -0.199 0.000 0.871 8 K CB 1.216 33.615 32.500 -0.169 0.000 1.524 8 K HN -0.238 nan 8.250 nan 0.000 0.400 9 T N 1.824 116.311 114.554 -0.111 0.000 2.884 9 T HA 0.147 4.479 4.350 -0.031 0.000 0.298 9 T C -0.318 174.335 174.700 -0.079 0.000 0.998 9 T CA -0.615 61.434 62.100 -0.085 0.000 1.124 9 T CB 0.324 69.157 68.868 -0.057 0.000 0.931 9 T HN 0.372 nan 8.240 nan 0.000 0.531 10 L N 5.313 126.496 121.223 -0.068 0.000 2.257 10 L HA 0.441 4.763 4.340 -0.031 0.000 0.290 10 L C -0.749 176.101 176.870 -0.034 0.000 1.044 10 L CA -0.461 54.346 54.840 -0.055 0.000 0.810 10 L CB 0.847 42.874 42.059 -0.054 0.000 1.193 10 L HN 0.373 nan 8.230 nan 0.000 0.425 11 V N 4.995 124.891 119.914 -0.030 0.000 2.385 11 V HA 0.263 4.365 4.120 -0.031 0.000 0.269 11 V C 0.444 176.530 176.094 -0.014 0.000 1.043 11 V CA -0.155 62.134 62.300 -0.018 0.000 0.906 11 V CB 1.235 33.047 31.823 -0.018 0.000 0.995 11 V HN 0.863 nan 8.190 nan 0.000 0.467 12 S N 3.187 118.882 115.700 -0.008 0.000 2.524 12 S HA 0.262 4.714 4.470 -0.031 0.000 0.227 12 S C 0.921 175.520 174.600 -0.001 0.000 1.304 12 S CA -0.394 57.803 58.200 -0.006 0.000 1.185 12 S CB 1.268 64.465 63.200 -0.006 0.000 1.104 12 S HN 0.774 nan 8.310 nan 0.000 0.475 13 T N 2.603 117.156 114.554 -0.002 0.000 2.812 13 T HA 0.005 4.337 4.350 -0.031 0.000 0.264 13 T C 0.943 175.643 174.700 -0.001 0.000 1.042 13 T CA 0.893 62.993 62.100 0.000 0.000 1.140 13 T CB -0.314 68.553 68.868 -0.001 0.000 0.870 13 T HN 0.579 nan 8.240 nan 0.000 0.445 14 N N 2.854 121.552 118.700 -0.004 0.000 2.482 14 N HA 0.128 4.850 4.740 -0.031 0.000 0.242 14 N C -0.332 175.172 175.510 -0.009 0.000 1.100 14 N CA -0.376 52.670 53.050 -0.006 0.000 0.946 14 N CB -0.050 38.433 38.487 -0.007 0.000 1.227 14 N HN 0.465 nan 8.380 nan 0.000 0.508 15 R N 2.648 123.142 120.500 -0.010 0.000 2.739 15 R HA 0.444 4.766 4.340 -0.031 0.000 0.271 15 R C -0.125 176.161 176.300 -0.024 0.000 1.010 15 R CA -0.876 55.214 56.100 -0.017 0.000 0.897 15 R CB 0.586 30.879 30.300 -0.013 0.000 1.236 15 R HN 0.310 nan 8.270 nan 0.000 0.466 16 I N -0.043 120.503 120.570 -0.039 0.000 2.813 16 I HA 0.213 4.364 4.170 -0.031 0.000 0.287 16 I C 1.217 177.301 176.117 -0.054 0.000 1.196 16 I CA 0.135 61.405 61.300 -0.050 0.000 1.421 16 I CB 1.126 39.086 38.000 -0.068 0.000 1.365 16 I HN 0.870 nan 8.210 nan 0.000 0.591 17 A N 3.487 126.280 122.820 -0.045 0.000 1.972 17 A HA -0.176 4.125 4.320 -0.031 0.000 0.219 17 A C 1.711 179.260 177.584 -0.059 0.000 1.169 17 A CA 1.707 53.723 52.037 -0.035 0.000 0.635 17 A CB -0.740 18.246 19.000 -0.024 0.000 0.810 17 A HN 0.933 nan 8.150 nan 0.000 0.446 18 D N -0.302 120.037 120.400 -0.102 0.000 2.265 18 D HA -0.147 4.475 4.640 -0.031 0.000 0.208 18 D C 1.795 177.922 176.300 -0.288 0.000 0.977 18 D CA 1.055 54.953 54.000 -0.170 0.000 0.871 18 D CB -0.302 40.374 40.800 -0.206 0.000 0.925 18 D HN 0.499 nan 8.370 nan 0.000 0.485 19 M N -0.234 119.223 119.600 -0.238 0.000 2.476 19 M HA 0.059 4.520 4.480 -0.031 0.000 0.262 19 M C 1.481 177.830 176.300 0.081 0.000 1.079 19 M CA 0.692 55.876 55.300 -0.195 0.000 1.104 19 M CB -0.317 32.239 32.600 -0.073 0.000 1.409 19 M HN 0.031 nan 8.290 nan 0.000 0.467 20 G N 1.735 110.554 108.800 0.032 0.000 2.582 20 G HA2 -0.319 3.623 3.960 -0.031 0.000 0.288 20 G HA3 -0.319 3.623 3.960 -0.031 0.000 0.288 20 G C 0.185 175.121 174.900 0.060 0.000 1.247 20 G CA 0.484 45.608 45.100 0.039 0.000 0.972 20 G HN 0.747 nan 8.290 nan 0.000 0.557 21 H N 0.705 119.817 119.070 0.070 0.000 2.505 21 H HA 0.340 4.879 4.556 -0.029 0.000 0.286 21 H C 0.200 175.548 175.328 0.033 0.000 1.072 21 H CA 0.053 56.125 56.048 0.040 0.000 1.141 21 H CB 0.083 29.857 29.762 0.021 0.000 1.550 21 H HN 0.304 nan 8.280 nan 0.000 0.547 22 K N 3.148 123.511 120.400 -0.062 0.000 2.412 22 K HA 0.168 4.470 4.320 -0.031 0.000 0.281 22 K C -2.357 174.256 176.600 0.021 0.000 1.027 22 K CA -1.561 54.691 56.287 -0.057 0.000 0.989 22 K CB 0.769 33.186 32.500 -0.138 0.000 0.935 22 K HN 0.329 nan 8.250 nan 0.000 0.475 23 P HA 0.208 nan 4.420 nan 0.000 0.275 23 P C -0.514 176.780 177.300 -0.010 0.000 1.227 23 P CA -0.188 62.917 63.100 0.009 0.000 0.781 23 P CB 0.593 32.293 31.700 0.001 0.000 0.906 24 L N 3.282 124.499 121.223 -0.009 0.000 2.322 24 L HA 0.509 4.831 4.340 -0.031 0.000 0.281 24 L C 0.053 176.895 176.870 -0.047 0.000 1.014 24 L CA -0.734 54.094 54.840 -0.019 0.000 0.815 24 L CB 1.173 43.230 42.059 -0.004 0.000 1.247 24 L HN 0.184 nan 8.230 nan 0.000 0.421 25 L N 3.522 124.705 121.223 -0.066 0.000 2.365 25 L HA 0.524 4.845 4.340 -0.031 0.000 0.273 25 L C -0.359 176.432 176.870 -0.131 0.000 1.000 25 L CA -1.038 53.739 54.840 -0.104 0.000 0.819 25 L CB 2.452 44.444 42.059 -0.112 0.000 1.284 25 L HN 0.231 nan 8.230 nan 0.000 0.418 26 V N 3.746 123.552 119.914 -0.178 0.000 2.508 26 V HA 0.226 4.327 4.120 -0.031 0.000 0.281 26 V C 0.226 176.112 176.094 -0.346 0.000 1.041 26 V CA -0.315 61.844 62.300 -0.234 0.000 1.016 26 V CB 1.170 32.832 31.823 -0.269 0.000 0.984 26 V HN 0.534 nan 8.190 nan 0.000 0.478 27 V N 2.536 122.278 119.914 -0.286 0.000 2.914 27 V HA 0.925 5.027 4.120 -0.031 0.000 0.314 27 V C -1.192 174.812 176.094 -0.150 0.000 1.084 27 V CA -0.824 61.298 62.300 -0.296 0.000 0.963 27 V CB 2.128 33.867 31.823 -0.140 0.000 1.025 27 V HN 0.973 nan 8.190 nan 0.000 0.432 28 W N 0.490 121.742 121.300 -0.080 0.000 3.083 28 W HA 0.722 5.363 4.660 -0.033 0.000 0.333 28 W C 0.679 177.189 176.519 -0.015 0.000 1.217 28 W CA -1.277 56.044 57.345 -0.041 0.000 1.170 28 W CB 1.364 30.802 29.460 -0.037 0.000 1.437 28 W HN 0.776 nan 8.180 nan 0.000 0.557 29 E N 1.172 121.554 120.200 0.303 0.000 2.118 29 E HA -0.159 4.173 4.350 -0.031 0.000 0.195 29 E C 0.080 176.855 176.600 0.291 0.000 0.992 29 E CA 2.183 58.736 56.400 0.255 0.000 0.804 29 E CB 0.221 30.025 29.700 0.174 0.000 0.741 29 E HN 0.472 nan 8.360 nan 0.000 0.458 30 K N -1.615 118.820 120.400 0.058 0.000 2.607 30 K HA 0.393 4.694 4.320 -0.031 0.000 0.287 30 K C -3.044 172.999 176.600 -0.929 0.000 0.996 30 K CA -1.975 54.216 56.287 -0.159 0.000 0.876 30 K CB 1.207 33.746 32.500 0.066 0.000 1.496 30 K HN -0.332 nan 8.250 nan 0.000 0.415 31 P HA -0.011 nan 4.420 nan 0.000 0.262 31 P C 0.604 177.377 177.300 -0.878 0.000 1.182 31 P CA 1.878 64.037 63.100 -1.570 0.000 0.761 31 P CB 0.438 31.715 31.700 -0.706 0.000 0.795 32 G N 1.683 109.991 108.800 -0.821 0.000 2.217 32 G HA2 -0.189 3.753 3.960 -0.031 0.000 0.246 32 G HA3 -0.189 3.753 3.960 -0.031 0.000 0.246 32 G C 0.469 175.274 174.900 -0.158 0.000 0.990 32 G CA 0.051 44.965 45.100 -0.308 0.000 0.627 32 G HN 0.853 nan 8.290 nan 0.000 0.522 33 A N 0.762 123.473 122.820 -0.181 0.000 2.313 33 A HA 0.721 5.023 4.320 -0.031 0.000 0.261 33 A C -1.663 175.989 177.584 0.113 0.000 1.090 33 A CA -0.730 51.300 52.037 -0.012 0.000 0.807 33 A CB 0.018 19.023 19.000 0.009 0.000 1.055 33 A HN 0.186 nan 8.150 nan 0.000 0.492 34 P HA 0.072 nan 4.420 nan 0.000 0.261 34 P C -0.450 176.955 177.300 0.175 0.000 1.183 34 P CA 0.507 63.680 63.100 0.121 0.000 0.761 34 P CB 0.242 31.991 31.700 0.082 0.000 0.785 35 R N 2.932 123.532 120.500 0.167 0.000 2.543 35 R HA 0.257 4.578 4.340 -0.031 0.000 0.277 35 R C 0.516 176.849 176.300 0.055 0.000 1.074 35 R CA 0.008 56.180 56.100 0.121 0.000 1.076 35 R CB 0.466 30.806 30.300 0.067 0.000 0.993 35 R HN 0.557 nan 8.270 nan 0.000 0.459 36 Q N 0.633 120.445 119.800 0.021 0.000 2.587 36 Q HA 0.539 4.861 4.340 -0.031 0.000 0.293 36 Q C -1.273 174.706 176.000 -0.036 0.000 1.083 36 Q CA -1.070 54.734 55.803 0.002 0.000 0.792 36 Q CB 2.850 31.599 28.738 0.018 0.000 1.484 36 Q HN 0.253 nan 8.270 nan 0.000 0.446 37 V N 0.561 120.458 119.914 -0.028 0.000 2.540 37 V HA 0.803 4.904 4.120 -0.031 0.000 0.302 37 V C -0.991 175.087 176.094 -0.026 0.000 1.035 37 V CA -0.585 61.691 62.300 -0.040 0.000 0.873 37 V CB 1.498 33.303 31.823 -0.031 0.000 0.992 37 V HN 0.817 nan 8.190 nan 0.000 0.428 38 A N 3.557 126.354 122.820 -0.039 0.000 2.365 38 A HA 0.819 5.121 4.320 -0.031 0.000 0.318 38 A C -0.562 177.004 177.584 -0.031 0.000 1.091 38 A CA -0.628 51.391 52.037 -0.030 0.000 0.763 38 A CB 1.930 20.905 19.000 -0.043 0.000 1.248 38 A HN 1.286 nan 8.150 nan 0.000 0.442 39 V N 1.468 121.368 119.914 -0.023 0.000 2.555 39 V HA 0.369 4.471 4.120 -0.031 0.000 0.286 39 V C -0.333 175.713 176.094 -0.078 0.000 1.044 39 V CA -0.059 62.210 62.300 -0.051 0.000 1.026 39 V CB 1.017 32.784 31.823 -0.093 0.000 0.981 39 V HN 0.843 nan 8.190 nan 0.000 0.480 40 D N 5.366 125.721 120.400 -0.075 0.000 2.365 40 D HA 0.501 5.123 4.640 -0.031 0.000 0.237 40 D C 0.559 176.808 176.300 -0.084 0.000 1.190 40 D CA 0.296 54.253 54.000 -0.070 0.000 0.867 40 D CB 1.392 42.159 40.800 -0.055 0.000 1.050 40 D HN 0.773 nan 8.370 nan 0.000 0.491 41 A N 4.473 127.239 122.820 -0.089 0.000 2.345 41 A HA 0.149 4.450 4.320 -0.031 0.000 0.225 41 A C 1.383 178.931 177.584 -0.060 0.000 1.243 41 A CA -0.043 51.938 52.037 -0.093 0.000 0.875 41 A CB -0.064 18.870 19.000 -0.110 0.000 0.929 41 A HN 0.627 nan 8.150 nan 0.000 0.502 42 I N -1.529 119.013 120.570 -0.046 0.000 3.443 42 I HA 0.260 4.411 4.170 -0.031 0.000 0.277 42 I C 1.132 177.235 176.117 -0.023 0.000 1.169 42 I CA 1.558 62.839 61.300 -0.031 0.000 1.419 42 I CB -0.641 37.343 38.000 -0.026 0.000 1.331 42 I HN 0.422 nan 8.210 nan 0.000 0.458 43 G N 2.175 110.961 108.800 -0.025 0.000 2.607 43 G HA2 -0.063 3.879 3.960 -0.031 0.000 0.613 43 G HA3 -0.063 3.879 3.960 -0.031 0.000 0.613 43 G C -0.624 174.265 174.900 -0.018 0.000 1.099 43 G CA -0.581 44.508 45.100 -0.018 0.000 1.280 43 G HN 0.248 nan 8.290 nan 0.000 0.573 44 C N 1.777 121.061 119.300 -0.027 0.000 2.719 44 C HA 0.948 5.389 4.460 -0.031 0.000 0.327 44 C C 0.703 175.671 174.990 -0.037 0.000 1.238 44 C CA -0.699 58.301 59.018 -0.030 0.000 1.727 44 C CB 1.348 29.062 27.740 -0.043 0.000 2.256 44 C HN 1.031 nan 8.230 nan 0.000 0.489 45 I N -1.696 118.851 120.570 -0.038 0.000 3.042 45 I HA 0.604 4.756 4.170 -0.031 0.000 0.310 45 I C -3.036 173.043 176.117 -0.064 0.000 1.117 45 I CA -2.631 58.643 61.300 -0.043 0.000 1.003 45 I CB 1.324 39.310 38.000 -0.023 0.000 1.228 45 I HN 0.279 nan 8.210 nan 0.000 0.443 46 P HA 0.109 nan 4.420 nan 0.000 0.261 46 P C 0.744 178.001 177.300 -0.072 0.000 1.173 46 P CA 1.509 64.552 63.100 -0.095 0.000 0.760 46 P CB 0.498 32.152 31.700 -0.077 0.000 0.783 47 G N 2.100 110.836 108.800 -0.108 0.000 2.258 47 G HA2 -0.197 3.745 3.960 -0.031 0.000 0.233 47 G HA3 -0.197 3.745 3.960 -0.031 0.000 0.233 47 G C -0.018 174.801 174.900 -0.135 0.000 1.006 47 G CA -0.303 44.744 45.100 -0.089 0.000 0.620 47 G HN 0.509 nan 8.290 nan 0.000 0.511 48 D N 0.399 120.736 120.400 -0.105 0.000 2.455 48 D HA 0.363 4.985 4.640 -0.031 0.000 0.241 48 D C 0.193 176.411 176.300 -0.136 0.000 1.138 48 D CA 0.184 54.159 54.000 -0.041 0.000 0.877 48 D CB 0.294 41.080 40.800 -0.022 0.000 1.187 48 D HN 0.337 nan 8.370 nan 0.000 0.451 49 W N 2.028 123.358 121.300 0.050 0.000 2.351 49 W HA 0.412 5.046 4.660 -0.044 0.000 0.311 49 W C -0.096 176.395 176.519 -0.047 0.000 1.168 49 W CA -0.633 56.725 57.345 0.021 0.000 1.200 49 W CB 0.935 30.432 29.460 0.061 0.000 1.221 49 W HN 0.070 nan 8.180 nan 0.000 0.519 50 V N 2.328 122.317 119.914 0.124 0.000 2.876 50 V HA 0.603 4.705 4.120 -0.031 0.000 0.312 50 V C -1.210 174.875 176.094 -0.016 0.000 1.085 50 V CA -1.522 60.793 62.300 0.024 0.000 0.945 50 V CB 1.549 33.361 31.823 -0.018 0.000 1.017 50 V HN 0.347 nan 8.190 nan 0.000 0.428 51 L N 3.878 125.075 121.223 -0.042 0.000 2.265 51 L HA 0.714 5.036 4.340 -0.031 0.000 0.288 51 L C -0.246 176.600 176.870 -0.040 0.000 1.058 51 L CA 0.458 55.262 54.840 -0.060 0.000 0.809 51 L CB 0.355 42.374 42.059 -0.066 0.000 1.179 51 L HN 0.988 nan 8.230 nan 0.000 0.429 52 C N 4.085 123.365 119.300 -0.033 0.000 2.456 52 C HA 0.733 5.175 4.460 -0.031 0.000 0.325 52 C C -0.148 174.830 174.990 -0.019 0.000 1.217 52 C CA -1.006 57.998 59.018 -0.024 0.000 1.687 52 C CB 1.500 29.232 27.740 -0.014 0.000 2.270 52 C HN 0.646 nan 8.230 nan 0.000 0.499 53 V N 3.019 122.923 119.914 -0.018 0.000 2.604 53 V HA 0.913 5.015 4.120 -0.031 0.000 0.305 53 V C 0.297 176.388 176.094 -0.005 0.000 1.043 53 V CA 0.430 62.723 62.300 -0.012 0.000 0.888 53 V CB 1.827 33.641 31.823 -0.015 0.000 0.995 53 V HN 1.093 nan 8.190 nan 0.000 0.429 54 G N 2.795 111.596 108.800 0.001 0.000 2.990 54 G HA2 0.606 4.548 3.960 -0.031 0.000 0.208 54 G HA3 0.606 4.548 3.960 -0.031 0.000 0.208 54 G C 0.151 175.056 174.900 0.008 0.000 1.334 54 G CA 0.205 45.309 45.100 0.007 0.000 1.024 54 G HN 1.625 nan 8.290 nan 0.000 0.574 55 S N -2.544 113.162 115.700 0.011 0.000 3.368 55 S HA -0.256 4.195 4.470 -0.031 0.000 0.632 55 S C 2.010 176.618 174.600 0.013 0.000 2.690 55 S CA 1.100 59.306 58.200 0.010 0.000 3.124 55 S CB -1.439 61.766 63.200 0.008 0.000 0.317 55 S HN 1.264 nan 8.310 nan 0.000 1.617 56 S N 1.188 116.894 115.700 0.011 0.000 2.382 56 S HA 0.002 4.454 4.470 -0.031 0.000 0.228 56 S C 2.137 176.745 174.600 0.013 0.000 1.027 56 S CA 1.703 59.911 58.200 0.013 0.000 0.991 56 S CB -0.825 62.381 63.200 0.009 0.000 0.823 56 S HN 1.173 nan 8.310 nan 0.000 0.469 57 A N 1.601 124.425 122.820 0.008 0.000 2.019 57 A HA 0.151 4.453 4.320 -0.031 0.000 0.219 57 A C 2.314 179.898 177.584 0.001 0.000 1.164 57 A CA 1.468 53.507 52.037 0.002 0.000 0.644 57 A CB -0.924 18.075 19.000 -0.002 0.000 0.805 57 A HN 0.525 nan 8.150 nan 0.000 0.449 58 A N -0.124 122.700 122.820 0.006 0.000 2.019 58 A HA -0.146 4.155 4.320 -0.031 0.000 0.219 58 A C 2.217 179.810 177.584 0.016 0.000 1.164 58 A CA 1.423 53.463 52.037 0.005 0.000 0.644 58 A CB -0.368 18.642 19.000 0.016 0.000 0.805 58 A HN 0.613 nan 8.150 nan 0.000 0.449 59 R N -0.863 119.660 120.500 0.040 0.000 2.056 59 R HA -0.071 4.250 4.340 -0.031 0.000 0.227 59 R C 2.277 178.600 176.300 0.039 0.000 1.149 59 R CA 1.416 57.565 56.100 0.082 0.000 0.937 59 R CB -0.424 29.924 30.300 0.081 0.000 0.835 59 R HN 0.668 nan 8.270 nan 0.000 0.430 60 E N 0.774 120.985 120.200 0.018 0.000 2.153 60 E HA -0.156 4.176 4.350 -0.031 0.000 0.194 60 E C 1.906 178.486 176.600 -0.033 0.000 0.988 60 E CA 0.980 57.379 56.400 -0.003 0.000 0.811 60 E CB 0.010 29.710 29.700 0.000 0.000 0.746 60 E HN 0.382 nan 8.360 nan 0.000 0.466 61 A N 0.921 123.718 122.820 -0.038 0.000 1.940 61 A HA -0.131 4.171 4.320 -0.031 0.000 0.219 61 A C 2.308 179.827 177.584 -0.108 0.000 1.176 61 A CA 1.685 53.687 52.037 -0.059 0.000 0.631 61 A CB -0.628 18.343 19.000 -0.047 0.000 0.814 61 A HN 0.380 nan 8.150 nan 0.000 0.446 62 A N -2.281 120.445 122.820 -0.156 0.000 2.167 62 A HA 0.391 4.693 4.320 -0.031 0.000 0.214 62 A C 1.732 179.105 177.584 -0.351 0.000 1.151 62 A CA 1.505 53.340 52.037 -0.335 0.000 0.735 62 A CB -0.574 18.084 19.000 -0.570 0.000 0.802 62 A HN 1.797 nan 8.150 nan 0.000 0.467 63 G N -2.543 106.150 108.800 -0.179 0.000 2.227 63 G HA2 0.090 4.032 3.960 -0.031 0.000 0.168 63 G HA3 0.090 4.032 3.960 -0.031 0.000 0.168 63 G C 0.065 174.944 174.900 -0.036 0.000 1.006 63 G CA 0.449 45.481 45.100 -0.113 0.000 0.684 63 G HN 1.547 nan 8.290 nan 0.000 0.489 64 S N -0.990 114.716 115.700 0.009 0.000 2.556 64 S HA 0.510 4.962 4.470 -0.031 0.000 0.280 64 S C 0.803 175.442 174.600 0.066 0.000 1.141 64 S CA 0.184 58.415 58.200 0.051 0.000 0.883 64 S CB 1.091 64.346 63.200 0.090 0.000 1.103 64 S HN 0.201 nan 8.310 nan 0.000 0.453 65 K N 1.511 121.936 120.400 0.041 0.000 2.280 65 K HA 0.012 4.314 4.320 -0.031 0.000 0.202 65 K C 1.131 177.756 176.600 0.042 0.000 1.047 65 K CA 1.235 57.543 56.287 0.036 0.000 0.942 65 K CB -0.104 32.408 32.500 0.020 0.000 0.739 65 K HN 0.415 nan 8.250 nan 0.000 0.457 66 S N -0.174 115.555 115.700 0.049 0.000 2.556 66 S HA 0.032 4.484 4.470 -0.031 0.000 0.216 66 S C -0.181 174.436 174.600 0.030 0.000 0.970 66 S CA -0.436 57.781 58.200 0.028 0.000 0.912 66 S CB -0.048 63.158 63.200 0.010 0.000 0.790 66 S HN 0.243 nan 8.310 nan 0.000 0.504 67 Y N 4.599 124.884 120.300 -0.024 0.000 2.442 67 Y HA 0.194 4.734 4.550 -0.016 0.000 0.330 67 Y C -2.302 173.582 175.900 -0.026 0.000 1.129 67 Y CA -2.149 55.933 58.100 -0.030 0.000 1.365 67 Y CB 0.620 39.057 38.460 -0.037 0.000 1.233 67 Y HN 0.043 nan 8.280 nan 0.000 0.529 68 P HA 0.035 nan 4.420 nan 0.000 0.244 68 P C -1.030 176.251 177.300 -0.032 0.000 1.769 68 P CA 0.214 63.159 63.100 -0.258 0.000 1.102 68 P CB 0.275 31.768 31.700 -0.344 0.000 1.937 69 S N 2.038 117.839 115.700 0.169 0.000 2.547 69 S HA 0.428 4.880 4.470 -0.031 0.000 0.281 69 S C 0.082 174.735 174.600 0.088 0.000 1.118 69 S CA -0.633 57.676 58.200 0.181 0.000 0.947 69 S CB 1.173 64.535 63.200 0.271 0.000 1.053 69 S HN 0.257 nan 8.310 nan 0.000 0.482 70 D N 3.328 123.760 120.400 0.053 0.000 2.479 70 D HA 0.290 4.912 4.640 -0.031 0.000 0.218 70 D C -0.255 176.059 176.300 0.023 0.000 1.177 70 D CA -0.071 53.948 54.000 0.032 0.000 0.830 70 D CB 0.164 40.976 40.800 0.021 0.000 1.014 70 D HN 0.275 nan 8.370 nan 0.000 0.503 71 L N 0.235 121.472 121.223 0.024 0.000 2.639 71 L HA 0.460 4.782 4.340 -0.031 0.000 0.264 71 L C -1.682 175.185 176.870 -0.004 0.000 0.948 71 L CA 0.200 55.044 54.840 0.008 0.000 0.912 71 L CB 2.201 44.263 42.059 0.005 0.000 1.294 71 L HN -0.101 nan 8.230 nan 0.000 0.412 72 T N 5.642 120.185 114.554 -0.018 0.000 2.881 72 T HA 0.586 4.918 4.350 -0.031 0.000 0.290 72 T C -0.179 174.495 174.700 -0.043 0.000 1.000 72 T CA -0.312 61.764 62.100 -0.041 0.000 0.978 72 T CB 1.431 70.264 68.868 -0.057 0.000 0.997 72 T HN 0.388 nan 8.240 nan 0.000 0.443 73 I N 4.245 124.784 120.570 -0.051 0.000 2.517 73 I HA 0.194 4.346 4.170 -0.031 0.000 0.285 73 I C 1.351 177.439 176.117 -0.049 0.000 1.106 73 I CA 0.140 61.412 61.300 -0.047 0.000 1.402 73 I CB 0.488 38.458 38.000 -0.050 0.000 1.399 73 I HN 0.696 nan 8.210 nan 0.000 0.535 74 I N 2.553 123.098 120.570 -0.041 0.000 4.154 74 I HA 0.591 4.743 4.170 -0.031 0.000 0.334 74 I C 0.565 176.663 176.117 -0.031 0.000 1.371 74 I CA -0.190 61.087 61.300 -0.038 0.000 1.110 74 I CB 0.462 38.441 38.000 -0.035 0.000 1.085 74 I HN 0.546 nan 8.210 nan 0.000 0.398 75 G N 1.528 110.311 108.800 -0.029 0.000 2.616 75 G HA2 0.555 4.497 3.960 -0.031 0.000 0.294 75 G HA3 0.555 4.497 3.960 -0.031 0.000 0.294 75 G C -1.492 173.400 174.900 -0.013 0.000 1.489 75 G CA -0.633 44.455 45.100 -0.021 0.000 0.836 75 G HN 0.089 nan 8.290 nan 0.000 0.527 76 I N 0.850 121.421 120.570 0.002 0.000 2.437 76 I HA 0.477 4.629 4.170 -0.031 0.000 0.298 76 I C -0.184 175.955 176.117 0.036 0.000 0.984 76 I CA -0.793 60.523 61.300 0.026 0.000 1.214 76 I CB 1.822 39.843 38.000 0.035 0.000 1.365 76 I HN 0.209 nan 8.210 nan 0.000 0.469 77 I N 4.708 125.319 120.570 0.069 0.000 2.404 77 I HA 0.154 4.306 4.170 -0.031 0.000 0.293 77 I C 0.908 177.118 176.117 0.155 0.000 0.992 77 I CA -0.259 61.081 61.300 0.067 0.000 1.149 77 I CB 1.836 39.810 38.000 -0.044 0.000 1.315 77 I HN 0.649 nan 8.210 nan 0.000 0.446 78 D N 3.046 123.528 120.400 0.137 0.000 2.110 78 D HA -0.140 4.481 4.640 -0.031 0.000 0.202 78 D C 1.546 177.950 176.300 0.173 0.000 0.975 78 D CA 1.480 55.568 54.000 0.146 0.000 0.839 78 D CB 0.504 41.364 40.800 0.100 0.000 0.996 78 D HN 0.466 nan 8.370 nan 0.000 0.464 79 Q N -0.081 119.837 119.800 0.197 0.000 2.369 79 Q HA -0.002 4.319 4.340 -0.031 0.000 0.206 79 Q C 0.561 176.605 176.000 0.074 0.000 0.963 79 Q CA 0.197 56.085 55.803 0.142 0.000 0.894 79 Q CB -0.212 28.604 28.738 0.129 0.000 0.965 79 Q HN 0.402 nan 8.270 nan 0.000 0.475 80 W N 0.000 121.125 121.300 -0.292 0.000 2.388 80 W HA 0.000 4.659 4.660 -0.001 0.000 0.303 80 W CA 0.000 56.946 57.345 -0.665 0.000 1.226 80 W CB 0.000 28.709 29.460 -1.252 0.000 1.126 80 W HN 0.000 nan 8.180 nan 0.000 0.535