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 2hd3_1_E DATA FIRST_RESID 2 DATA SEQUENCE KLAVVTGQIV CTVRHHGLAH DKLLXVEXID PQGNPDGQCA VAIDNIGAGT DATA SEQUENCE GEWVLLVSGS SARQAHKSET SPVDLCVIGI VDEVVSGGQV IFHKLE 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.542 176.600 -0.096 0.000 0.988 2 K CA 0.000 56.248 56.287 -0.066 0.000 0.838 2 K CB 0.000 32.456 32.500 -0.073 0.000 1.064 3 L N 1.129 122.273 121.223 -0.131 0.000 2.453 3 L HA 0.765 5.105 4.340 -0.000 0.000 0.261 3 L C 0.146 176.820 176.870 -0.327 0.000 1.179 3 L CA -0.197 54.512 54.840 -0.217 0.000 0.813 3 L CB 1.216 43.124 42.059 -0.252 0.000 1.110 3 L HN 0.986 nan 8.230 nan 0.000 0.466 4 A N 1.153 123.709 122.820 -0.440 0.000 2.586 4 A HA 0.731 5.051 4.320 -0.000 0.000 0.291 4 A C -1.453 175.793 177.584 -0.563 0.000 1.062 4 A CA -0.538 51.227 52.037 -0.453 0.000 0.666 4 A CB 1.166 20.014 19.000 -0.254 0.000 1.281 4 A HN 0.290 nan 8.150 nan 0.000 0.421 5 V N -0.024 119.606 119.914 -0.473 0.000 2.769 5 V HA 0.606 4.726 4.120 -0.000 0.000 0.312 5 V C -0.151 175.856 176.094 -0.143 0.000 1.058 5 V CA -0.791 61.303 62.300 -0.343 0.000 0.952 5 V CB 1.746 33.401 31.823 -0.280 0.000 1.019 5 V HN 0.729 nan 8.190 nan 0.000 0.445 6 V N 2.945 122.830 119.914 -0.048 0.000 2.368 6 V HA 0.232 4.352 4.120 -0.000 0.000 0.266 6 V C 1.231 177.325 176.094 -0.000 0.000 1.045 6 V CA 0.480 62.769 62.300 -0.018 0.000 0.899 6 V CB 0.991 32.822 31.823 0.014 0.000 1.006 6 V HN 1.146 nan 8.190 nan 0.000 0.470 7 T N 0.794 115.340 114.554 -0.014 0.000 3.040 7 T HA 0.537 4.887 4.350 -0.000 0.000 0.250 7 T C 0.745 175.446 174.700 0.002 0.000 1.058 7 T CA 0.441 62.539 62.100 -0.003 0.000 0.988 7 T CB 0.601 69.460 68.868 -0.015 0.000 0.993 7 T HN 1.034 nan 8.240 nan 0.000 0.519 8 G N 0.616 109.416 108.800 0.000 0.000 2.360 8 G HA2 0.488 4.448 3.960 -0.000 0.000 0.276 8 G HA3 0.488 4.448 3.960 -0.000 0.000 0.276 8 G C -2.268 172.632 174.900 0.001 0.000 1.256 8 G CA -0.484 44.617 45.100 0.003 0.000 0.890 8 G HN 0.540 nan 8.290 nan 0.000 0.486 9 Q N -0.987 118.814 119.800 0.001 0.000 2.626 9 Q HA 0.735 5.075 4.340 -0.000 0.000 0.300 9 Q C -1.602 174.397 176.000 -0.000 0.000 0.988 9 Q CA -0.905 54.898 55.803 0.001 0.000 0.761 9 Q CB 2.289 31.031 28.738 0.007 0.000 1.494 9 Q HN 0.688 nan 8.270 nan 0.000 0.439 10 I N 0.840 121.410 120.570 -0.001 0.000 2.545 10 I HA 0.488 4.658 4.170 -0.000 0.000 0.292 10 I C -0.824 175.296 176.117 0.005 0.000 1.040 10 I CA -1.288 60.012 61.300 -0.001 0.000 1.068 10 I CB 2.423 40.419 38.000 -0.007 0.000 1.251 10 I HN 0.343 nan 8.210 nan 0.000 0.424 11 V N 4.677 124.595 119.914 0.007 0.000 2.417 11 V HA 0.348 4.468 4.120 -0.000 0.000 0.291 11 V C -0.636 175.467 176.094 0.014 0.000 1.024 11 V CA -0.412 61.896 62.300 0.013 0.000 0.861 11 V CB 1.562 33.392 31.823 0.012 0.000 0.985 11 V HN 0.809 nan 8.190 nan 0.000 0.436 12 C N 3.625 122.938 119.300 0.021 0.000 2.653 12 C HA 0.286 4.746 4.460 -0.000 0.000 0.291 12 C C 1.777 176.788 174.990 0.035 0.000 1.064 12 C CA -0.172 58.860 59.018 0.024 0.000 1.469 12 C CB 0.419 28.172 27.740 0.022 0.000 1.861 12 C HN 1.049 nan 8.230 nan 0.000 0.434 13 T N -0.692 113.880 114.554 0.030 0.000 2.788 13 T HA -0.070 4.280 4.350 -0.000 0.000 0.268 13 T C 0.641 175.367 174.700 0.043 0.000 1.044 13 T CA 1.191 63.312 62.100 0.035 0.000 1.139 13 T CB -0.142 68.740 68.868 0.022 0.000 0.867 13 T HN 0.388 nan 8.240 nan 0.000 0.454 14 V N 3.991 123.925 119.914 0.034 0.000 2.333 14 V HA 0.565 4.685 4.120 -0.000 0.000 0.274 14 V C 0.070 176.186 176.094 0.037 0.000 1.028 14 V CA -1.011 61.309 62.300 0.034 0.000 0.851 14 V CB 0.220 32.057 31.823 0.024 0.000 1.000 14 V HN 0.621 nan 8.190 nan 0.000 0.456 15 R N 2.354 122.882 120.500 0.047 0.000 2.764 15 R HA 0.507 4.847 4.340 -0.000 0.000 0.270 15 R C -0.560 175.777 176.300 0.063 0.000 1.014 15 R CA -0.995 55.138 56.100 0.055 0.000 0.904 15 R CB 1.263 31.596 30.300 0.055 0.000 1.236 15 R HN 0.620 nan 8.270 nan 0.000 0.466 16 H N 1.702 120.754 119.070 -0.029 0.000 3.038 16 H HA -0.079 4.477 4.556 -0.000 0.000 0.338 16 H C 0.729 176.008 175.328 -0.082 0.000 1.041 16 H CA 1.630 57.632 56.048 -0.077 0.000 1.394 16 H CB 0.827 30.503 29.762 -0.144 0.000 1.357 16 H HN 0.889 nan 8.280 nan 0.000 0.600 17 H N 1.915 120.884 119.070 -0.168 0.000 2.423 17 H HA 0.012 4.568 4.556 -0.000 0.000 0.297 17 H C 1.989 177.403 175.328 0.142 0.000 1.075 17 H CA 0.967 56.996 56.048 -0.030 0.000 1.342 17 H CB -0.489 29.200 29.762 -0.122 0.000 1.395 17 H HN 0.638 nan 8.280 nan 0.000 0.530 18 G N 0.849 109.623 108.800 -0.043 0.000 2.564 18 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.216 18 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.216 18 G C 1.309 176.297 174.900 0.148 0.000 1.124 18 G CA 0.829 45.975 45.100 0.077 0.000 0.764 18 G HN 0.472 nan 8.290 nan 0.000 0.550 19 L N -0.772 120.518 121.223 0.110 0.000 2.529 19 L HA 0.387 4.727 4.340 -0.000 0.000 0.223 19 L C 2.078 179.011 176.870 0.106 0.000 1.113 19 L CA 0.220 55.105 54.840 0.074 0.000 0.861 19 L CB -0.338 41.718 42.059 -0.006 0.000 1.012 19 L HN 0.369 nan 8.230 nan 0.000 0.461 20 A N 0.812 123.644 122.820 0.020 0.000 5.479 20 A HA -0.336 3.984 4.320 -0.000 0.000 0.301 20 A C 0.770 178.196 177.584 -0.263 0.000 1.961 20 A CA 1.595 53.522 52.037 -0.183 0.000 0.716 20 A CB -1.226 17.725 19.000 -0.081 0.000 1.266 20 A HN 0.477 nan 8.150 nan 0.000 0.372 21 H N 1.112 120.231 119.070 0.081 0.000 2.581 21 H HA 0.264 4.819 4.556 -0.000 0.000 0.275 21 H C -0.471 174.892 175.328 0.059 0.000 1.126 21 H CA 0.111 56.194 56.048 0.059 0.000 1.097 21 H CB -0.253 29.535 29.762 0.044 0.000 1.626 21 H HN 0.575 nan 8.280 nan 0.000 0.565 22 D N 1.889 122.377 120.400 0.147 0.000 2.423 22 D HA 0.001 4.641 4.640 -0.000 0.000 0.238 22 D C 0.726 177.075 176.300 0.081 0.000 1.142 22 D CA 0.288 54.362 54.000 0.122 0.000 0.884 22 D CB 1.591 42.490 40.800 0.165 0.000 1.199 22 D HN -0.045 nan 8.370 nan 0.000 0.438 23 K N 1.262 121.699 120.400 0.062 0.000 2.202 23 K HA 0.327 4.647 4.320 -0.000 0.000 0.264 23 K C 0.012 176.621 176.600 0.015 0.000 1.010 23 K CA -0.352 55.959 56.287 0.039 0.000 0.940 23 K CB 0.660 33.181 32.500 0.035 0.000 0.983 23 K HN 0.337 nan 8.250 nan 0.000 0.475 24 L N 3.943 125.170 121.223 0.006 0.000 2.294 24 L HA 0.268 4.608 4.340 -0.000 0.000 0.283 24 L C -0.503 176.361 176.870 -0.010 0.000 1.015 24 L CA -0.836 53.997 54.840 -0.012 0.000 0.831 24 L CB 0.710 42.761 42.059 -0.014 0.000 1.217 24 L HN 0.213 nan 8.230 nan 0.000 0.420 31 D N 7.351 127.687 120.400 -0.107 0.000 2.358 31 D HA 0.250 4.890 4.640 -0.000 0.000 0.244 31 D C -1.662 174.629 176.300 -0.015 0.000 1.163 31 D CA -1.884 52.085 54.000 -0.051 0.000 0.945 31 D CB 0.449 41.233 40.800 -0.028 0.000 1.152 31 D HN 0.261 nan 8.370 nan 0.000 0.451 32 P HA -0.196 nan 4.420 nan 0.000 0.222 32 P C 0.783 178.118 177.300 0.059 0.000 1.142 32 P CA 1.150 64.269 63.100 0.032 0.000 0.788 32 P CB 0.204 31.917 31.700 0.022 0.000 0.767 33 Q N -1.016 118.817 119.800 0.056 0.000 2.365 33 Q HA 0.148 4.488 4.340 -0.000 0.000 0.203 33 Q C 1.152 177.226 176.000 0.123 0.000 0.929 33 Q CA 0.542 56.390 55.803 0.075 0.000 0.948 33 Q CB -0.291 28.480 28.738 0.055 0.000 1.043 33 Q HN 0.310 nan 8.270 nan 0.000 0.505 34 G N 1.750 110.646 108.800 0.161 0.000 2.148 34 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.254 34 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.254 34 G C -0.145 174.927 174.900 0.285 0.000 0.981 34 G CA 0.054 45.348 45.100 0.323 0.000 0.670 34 G HN 0.273 nan 8.290 nan 0.000 0.528 35 N N 1.242 120.015 118.700 0.122 0.000 2.399 35 N HA 0.498 5.238 4.740 -0.000 0.000 0.295 35 N C -2.697 172.801 175.510 -0.020 0.000 1.048 35 N CA -1.532 51.566 53.050 0.079 0.000 0.886 35 N CB 2.291 40.814 38.487 0.059 0.000 1.185 35 N HN 0.129 nan 8.380 nan 0.000 0.487 36 P HA 0.135 nan 4.420 nan 0.000 0.276 36 P C -0.522 176.735 177.300 -0.071 0.000 1.243 36 P CA -0.066 62.967 63.100 -0.111 0.000 0.768 36 P CB 1.076 32.719 31.700 -0.095 0.000 0.856 37 D N 2.732 123.080 120.400 -0.088 0.000 2.289 37 D HA 0.149 4.789 4.640 -0.000 0.000 0.266 37 D C 1.777 178.045 176.300 -0.053 0.000 1.243 37 D CA -0.074 53.890 54.000 -0.061 0.000 1.019 37 D CB -0.172 40.589 40.800 -0.066 0.000 1.126 37 D HN 0.458 nan 8.370 nan 0.000 0.541 38 G N -1.150 107.623 108.800 -0.044 0.000 3.020 38 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.217 38 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.217 38 G C 0.218 175.092 174.900 -0.043 0.000 1.144 38 G CA -0.156 44.922 45.100 -0.038 0.000 0.760 38 G HN 0.102 nan 8.290 nan 0.000 0.548 39 Q N 0.723 120.492 119.800 -0.053 0.000 2.262 39 Q HA 0.243 4.583 4.340 -0.000 0.000 0.272 39 Q C -0.470 175.493 176.000 -0.063 0.000 1.076 39 Q CA 0.294 56.064 55.803 -0.055 0.000 0.905 39 Q CB 1.072 29.773 28.738 -0.062 0.000 1.182 39 Q HN 0.199 nan 8.270 nan 0.000 0.390 40 C N 1.699 120.967 119.300 -0.053 0.000 2.707 40 C HA 0.982 5.442 4.460 -0.000 0.000 0.313 40 C C 0.153 175.112 174.990 -0.051 0.000 1.209 40 C CA -0.471 58.514 59.018 -0.055 0.000 1.635 40 C CB 1.693 29.405 27.740 -0.045 0.000 2.206 40 C HN 0.950 nan 8.230 nan 0.000 0.485 41 A N 1.143 123.931 122.820 -0.053 0.000 2.557 41 A HA 0.876 5.196 4.320 -0.000 0.000 0.292 41 A C -1.808 175.747 177.584 -0.049 0.000 1.139 41 A CA -0.354 51.654 52.037 -0.050 0.000 0.665 41 A CB 0.688 19.655 19.000 -0.054 0.000 1.285 41 A HN 0.705 nan 8.150 nan 0.000 0.433 42 V N 0.317 120.202 119.914 -0.047 0.000 2.495 42 V HA 0.751 4.871 4.120 -0.000 0.000 0.298 42 V C 0.328 176.390 176.094 -0.054 0.000 1.031 42 V CA 0.098 62.371 62.300 -0.046 0.000 0.871 42 V CB 1.160 32.958 31.823 -0.041 0.000 0.988 42 V HN 1.561 nan 8.190 nan 0.000 0.432 43 A N 4.631 127.420 122.820 -0.052 0.000 2.413 43 A HA 0.862 5.182 4.320 -0.000 0.000 0.307 43 A C -0.841 176.707 177.584 -0.059 0.000 1.087 43 A CA -0.680 51.322 52.037 -0.058 0.000 0.750 43 A CB 1.342 20.311 19.000 -0.051 0.000 1.296 43 A HN 0.860 nan 8.150 nan 0.000 0.423 44 I N 0.910 121.431 120.570 -0.081 0.000 2.428 44 I HA 0.403 4.573 4.170 -0.000 0.000 0.289 44 I C -0.935 175.167 176.117 -0.025 0.000 1.019 44 I CA 0.041 61.287 61.300 -0.089 0.000 1.351 44 I CB 0.907 38.771 38.000 -0.228 0.000 1.412 44 I HN 0.698 nan 8.210 nan 0.000 0.513 45 D N 4.652 125.057 120.400 0.008 0.000 2.757 45 D HA 0.342 4.982 4.640 -0.000 0.000 0.249 45 D C -0.731 175.607 176.300 0.063 0.000 1.168 45 D CA -0.555 53.466 54.000 0.035 0.000 0.870 45 D CB 1.106 41.919 40.800 0.022 0.000 1.411 45 D HN 0.584 nan 8.370 nan 0.000 0.525 46 N N 2.988 121.732 118.700 0.073 0.000 2.307 46 N HA 0.208 4.948 4.740 -0.000 0.000 0.248 46 N C 0.038 175.577 175.510 0.049 0.000 1.322 46 N CA -0.200 52.893 53.050 0.072 0.000 0.861 46 N CB 0.072 38.614 38.487 0.092 0.000 1.303 46 N HN 0.387 nan 8.380 nan 0.000 0.498 47 I N -0.582 120.013 120.570 0.043 0.000 4.035 47 I HA 0.349 4.519 4.170 -0.000 0.000 0.321 47 I C 0.909 177.046 176.117 0.033 0.000 1.289 47 I CA 0.442 61.763 61.300 0.034 0.000 1.236 47 I CB 0.371 38.391 38.000 0.033 0.000 1.076 47 I HN 0.363 nan 8.210 nan 0.000 0.418 48 G N 2.183 111.005 108.800 0.036 0.000 2.141 48 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.195 48 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.195 48 G C 0.302 175.223 174.900 0.035 0.000 1.012 48 G CA -0.103 45.017 45.100 0.034 0.000 0.696 48 G HN 0.476 nan 8.290 nan 0.000 0.508 49 A N -0.149 122.692 122.820 0.036 0.000 2.477 49 A HA 0.733 5.053 4.320 -0.000 0.000 0.246 49 A C 1.092 178.699 177.584 0.039 0.000 1.078 49 A CA 1.060 53.121 52.037 0.040 0.000 0.770 49 A CB 0.670 19.691 19.000 0.035 0.000 1.011 49 A HN 1.805 nan 8.150 nan 0.000 0.494 50 G N -0.101 108.727 108.800 0.047 0.000 2.597 50 G HA2 0.514 4.474 3.960 -0.000 0.000 0.317 50 G HA3 0.514 4.474 3.960 -0.000 0.000 0.317 50 G C 0.015 174.946 174.900 0.051 0.000 1.230 50 G CA -0.003 45.124 45.100 0.044 0.000 0.996 50 G HN 0.875 nan 8.290 nan 0.000 0.490 51 T N -1.209 113.373 114.554 0.045 0.000 2.853 51 T HA 0.428 4.778 4.350 -0.000 0.000 0.298 51 T C 1.528 176.272 174.700 0.074 0.000 0.978 51 T CA 1.787 63.916 62.100 0.049 0.000 1.152 51 T CB 0.012 68.902 68.868 0.037 0.000 0.914 51 T HN 2.064 nan 8.240 nan 0.000 0.539 52 G N 3.887 112.743 108.800 0.094 0.000 2.254 52 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.225 52 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.225 52 G C -0.015 175.022 174.900 0.229 0.000 1.003 52 G CA 0.052 45.240 45.100 0.147 0.000 0.622 52 G HN 0.740 nan 8.290 nan 0.000 0.507 53 E N -0.332 119.979 120.200 0.186 0.000 2.366 53 E HA 0.381 4.731 4.350 -0.000 0.000 0.266 53 E C -0.478 176.290 176.600 0.280 0.000 1.051 53 E CA -0.609 55.931 56.400 0.233 0.000 0.884 53 E CB 0.692 30.481 29.700 0.148 0.000 1.006 53 E HN 0.259 nan 8.360 nan 0.000 0.417 54 W N 2.347 123.598 121.300 -0.083 0.000 2.365 54 W HA 0.319 4.979 4.660 -0.000 0.000 0.316 54 W C -0.261 176.182 176.519 -0.127 0.000 1.164 54 W CA -0.481 56.722 57.345 -0.237 0.000 1.204 54 W CB 0.855 29.925 29.460 -0.650 0.000 1.213 54 W HN 0.214 nan 8.180 nan 0.000 0.539 55 V N 2.441 122.363 119.914 0.013 0.000 3.040 55 V HA 0.692 4.812 4.120 -0.000 0.000 0.312 55 V C -1.524 174.547 176.094 -0.038 0.000 1.115 55 V CA -1.465 60.838 62.300 0.005 0.000 0.998 55 V CB 1.770 33.588 31.823 -0.009 0.000 1.042 55 V HN 0.286 nan 8.190 nan 0.000 0.433 56 L N 3.016 124.232 121.223 -0.011 0.000 2.282 56 L HA 0.694 5.034 4.340 -0.000 0.000 0.288 56 L C -0.679 176.174 176.870 -0.027 0.000 1.033 56 L CA -0.192 54.635 54.840 -0.022 0.000 0.807 56 L CB 0.954 43.015 42.059 0.003 0.000 1.209 56 L HN 0.744 nan 8.230 nan 0.000 0.423 57 L N 5.574 126.771 121.223 -0.043 0.000 2.334 57 L HA 0.674 5.014 4.340 -0.000 0.000 0.276 57 L C -0.581 176.270 176.870 -0.032 0.000 1.014 57 L CA -0.952 53.864 54.840 -0.040 0.000 0.815 57 L CB 1.960 43.984 42.059 -0.058 0.000 1.268 57 L HN 0.406 nan 8.230 nan 0.000 0.428 58 V N 1.908 121.808 119.914 -0.024 0.000 2.715 58 V HA 0.805 4.925 4.120 -0.000 0.000 0.310 58 V C -0.267 175.812 176.094 -0.025 0.000 1.054 58 V CA -0.047 62.242 62.300 -0.019 0.000 0.928 58 V CB 2.300 34.118 31.823 -0.008 0.000 1.007 58 V HN 0.979 nan 8.190 nan 0.000 0.437 59 S N 3.737 119.422 115.700 -0.025 0.000 2.651 59 S HA 0.984 5.454 4.470 -0.000 0.000 0.279 59 S C 0.197 174.781 174.600 -0.026 0.000 1.148 59 S CA 0.179 58.361 58.200 -0.030 0.000 0.837 59 S CB 1.327 64.506 63.200 -0.035 0.000 1.138 59 S HN 2.563 nan 8.310 nan 0.000 0.478 60 G N 1.649 110.431 108.800 -0.031 0.000 2.528 60 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.262 60 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.262 60 G C 0.929 175.814 174.900 -0.024 0.000 1.200 60 G CA 0.817 45.900 45.100 -0.028 0.000 0.951 60 G HN 1.903 nan 8.290 nan 0.000 0.566 61 S N -0.347 115.341 115.700 -0.019 0.000 2.368 61 S HA -0.091 4.379 4.470 -0.000 0.000 0.225 61 S C 2.410 177.005 174.600 -0.009 0.000 1.030 61 S CA 2.252 60.443 58.200 -0.015 0.000 0.999 61 S CB -0.582 62.611 63.200 -0.012 0.000 0.844 61 S HN 1.184 nan 8.310 nan 0.000 0.459 62 S N 2.084 117.779 115.700 -0.009 0.000 2.442 62 S HA 0.079 4.549 4.470 -0.000 0.000 0.236 62 S C 2.159 176.759 174.600 0.000 0.000 1.007 62 S CA 0.829 59.027 58.200 -0.004 0.000 0.965 62 S CB -0.580 62.617 63.200 -0.005 0.000 0.773 62 S HN 0.703 nan 8.310 nan 0.000 0.504 63 A N 2.182 124.999 122.820 -0.006 0.000 1.897 63 A HA -0.057 4.263 4.320 -0.000 0.000 0.215 63 A C 2.158 179.753 177.584 0.018 0.000 1.181 63 A CA 0.905 52.940 52.037 -0.003 0.000 0.620 63 A CB -0.368 18.617 19.000 -0.024 0.000 0.821 63 A HN 0.416 nan 8.150 nan 0.000 0.443 64 R N -0.982 119.523 120.500 0.008 0.000 2.080 64 R HA -0.187 4.153 4.340 -0.000 0.000 0.236 64 R C 2.414 178.743 176.300 0.049 0.000 1.137 64 R CA 1.731 57.848 56.100 0.029 0.000 0.943 64 R CB -0.459 29.841 30.300 0.001 0.000 0.846 64 R HN 0.468 nan 8.270 nan 0.000 0.431 65 Q N 0.382 120.196 119.800 0.023 0.000 2.152 65 Q HA -0.118 4.222 4.340 -0.000 0.000 0.206 65 Q C 2.018 178.030 176.000 0.019 0.000 0.985 65 Q CA 2.035 57.847 55.803 0.015 0.000 0.863 65 Q CB -0.294 28.448 28.738 0.006 0.000 0.904 65 Q HN 0.429 nan 8.270 nan 0.000 0.422 66 A N -0.674 122.165 122.820 0.032 0.000 1.969 66 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 66 A C 2.000 179.619 177.584 0.059 0.000 1.169 66 A CA 1.647 53.705 52.037 0.035 0.000 0.635 66 A CB -0.708 18.312 19.000 0.034 0.000 0.810 66 A HN 0.595 nan 8.150 nan 0.000 0.445 67 H N -2.083 116.977 119.070 -0.018 0.000 2.384 67 H HA 0.037 4.593 4.556 -0.000 0.000 0.300 67 H C 1.709 177.029 175.328 -0.014 0.000 1.057 67 H CA 1.674 57.711 56.048 -0.018 0.000 1.370 67 H CB 0.229 29.974 29.762 -0.028 0.000 1.417 67 H HN 0.343 nan 8.280 nan 0.000 0.527 68 K N -0.319 120.018 120.400 -0.106 0.000 2.979 68 K HA 0.033 4.353 4.320 -0.000 0.000 0.274 68 K C 0.318 176.893 176.600 -0.042 0.000 2.540 68 K CA 0.893 57.090 56.287 -0.150 0.000 1.434 68 K CB 0.234 32.600 32.500 -0.223 0.000 2.788 68 K HN 0.395 nan 8.250 nan 0.000 0.378 69 S N -0.365 115.334 115.700 -0.002 0.000 3.359 69 S HA 0.427 4.897 4.470 -0.000 0.000 0.323 69 S C 0.539 175.148 174.600 0.015 0.000 1.143 69 S CA -0.522 57.682 58.200 0.006 0.000 0.989 69 S CB 1.299 64.503 63.200 0.007 0.000 1.375 69 S HN 0.148 nan 8.310 nan 0.000 0.728 70 E N 1.296 121.502 120.200 0.010 0.000 2.478 70 E HA 0.065 4.415 4.350 -0.000 0.000 0.194 70 E C 1.514 178.113 176.600 -0.000 0.000 1.045 70 E CA 1.141 57.544 56.400 0.004 0.000 0.868 70 E CB -0.125 29.576 29.700 0.003 0.000 0.885 70 E HN 0.797 nan 8.360 nan 0.000 0.505 71 T N -2.836 111.725 114.554 0.011 0.000 3.081 71 T HA 0.157 4.507 4.350 -0.000 0.000 0.250 71 T C 1.036 175.714 174.700 -0.038 0.000 1.100 71 T CA -0.243 61.861 62.100 0.007 0.000 1.038 71 T CB 0.177 69.079 68.868 0.058 0.000 0.962 71 T HN -0.215 nan 8.240 nan 0.000 0.516 72 S N 4.528 120.224 115.700 -0.006 0.000 2.525 72 S HA 0.229 4.699 4.470 -0.000 0.000 0.285 72 S C -2.043 172.470 174.600 -0.145 0.000 1.283 72 S CA -0.804 57.392 58.200 -0.007 0.000 1.072 72 S CB 0.689 64.002 63.200 0.189 0.000 0.867 72 S HN 0.378 nan 8.310 nan 0.000 0.492 73 P HA 0.180 nan 4.420 nan 0.000 0.218 73 P C -0.676 176.476 177.300 -0.246 0.000 1.793 73 P CA -0.114 62.773 63.100 -0.356 0.000 0.941 73 P CB -0.518 30.769 31.700 -0.688 0.000 1.919 74 V N -1.282 118.519 119.914 -0.187 0.000 3.049 74 V HA 0.635 4.755 4.120 -0.000 0.000 0.309 74 V C -0.261 175.767 176.094 -0.110 0.000 1.148 74 V CA -0.993 61.206 62.300 -0.167 0.000 0.990 74 V CB 2.519 34.202 31.823 -0.234 0.000 1.039 74 V HN 0.099 nan 8.190 nan 0.000 0.430 75 D N 1.416 121.760 120.400 -0.093 0.000 2.636 75 D HA 0.372 5.012 4.640 -0.000 0.000 0.270 75 D C -0.383 175.882 176.300 -0.059 0.000 1.430 75 D CA -0.012 53.948 54.000 -0.066 0.000 0.796 75 D CB 0.577 41.341 40.800 -0.060 0.000 1.117 75 D HN 0.541 nan 8.370 nan 0.000 0.480 76 L N 0.341 121.523 121.223 -0.067 0.000 2.676 76 L HA 0.420 4.760 4.340 -0.000 0.000 0.262 76 L C -1.941 174.893 176.870 -0.060 0.000 0.932 76 L CA -0.664 54.141 54.840 -0.059 0.000 0.932 76 L CB 2.121 44.144 42.059 -0.061 0.000 1.355 76 L HN 0.225 nan 8.230 nan 0.000 0.421 77 C N 3.917 123.194 119.300 -0.039 0.000 2.686 77 C HA 0.617 5.077 4.460 -0.000 0.000 0.318 77 C C -0.369 174.616 174.990 -0.008 0.000 1.160 77 C CA -0.370 58.636 59.018 -0.020 0.000 1.396 77 C CB 1.768 29.514 27.740 0.010 0.000 1.924 77 C HN 0.505 nan 8.230 nan 0.000 0.471 78 V N 7.625 127.538 119.914 -0.001 0.000 2.439 78 V HA 0.174 4.294 4.120 -0.000 0.000 0.271 78 V C 1.056 177.160 176.094 0.017 0.000 1.040 78 V CA 0.440 62.741 62.300 0.003 0.000 1.002 78 V CB 0.812 32.640 31.823 0.008 0.000 1.000 78 V HN 0.799 nan 8.190 nan 0.000 0.477 79 I N 1.670 122.247 120.570 0.012 0.000 4.018 79 I HA 0.710 4.880 4.170 -0.000 0.000 0.337 79 I C 0.667 176.795 176.117 0.018 0.000 1.327 79 I CA 0.039 61.349 61.300 0.017 0.000 1.100 79 I CB 0.537 38.544 38.000 0.012 0.000 1.025 79 I HN 0.623 nan 8.210 nan 0.000 0.396 80 G N 1.676 110.488 108.800 0.021 0.000 2.596 80 G HA2 0.432 4.392 3.960 -0.000 0.000 0.296 80 G HA3 0.432 4.392 3.960 -0.000 0.000 0.296 80 G C -1.449 173.473 174.900 0.037 0.000 1.513 80 G CA -0.562 44.555 45.100 0.027 0.000 0.851 80 G HN -0.006 nan 8.290 nan 0.000 0.548 81 I N 1.689 122.287 120.570 0.046 0.000 2.331 81 I HA 0.309 4.479 4.170 -0.000 0.000 0.292 81 I C 0.581 176.747 176.117 0.082 0.000 0.998 81 I CA -0.850 60.490 61.300 0.065 0.000 1.267 81 I CB 1.243 39.280 38.000 0.061 0.000 1.386 81 I HN 0.155 nan 8.210 nan 0.000 0.476 82 V N 6.860 126.848 119.914 0.124 0.000 2.508 82 V HA 0.099 4.219 4.120 -0.000 0.000 0.281 82 V C 0.982 177.192 176.094 0.193 0.000 1.041 82 V CA 0.018 62.415 62.300 0.161 0.000 1.016 82 V CB 1.042 32.993 31.823 0.212 0.000 0.984 82 V HN 0.677 nan 8.190 nan 0.000 0.478 83 D N 2.791 123.250 120.400 0.099 0.000 2.338 83 D HA 0.107 4.747 4.640 -0.000 0.000 0.224 83 D C 0.656 176.844 176.300 -0.188 0.000 0.967 83 D CA 0.668 54.638 54.000 -0.050 0.000 0.896 83 D CB 0.817 41.553 40.800 -0.107 0.000 1.028 83 D HN 0.887 nan 8.370 nan 0.000 0.493 84 E N -0.671 119.513 120.200 -0.027 0.000 2.390 84 E HA 0.485 4.835 4.350 -0.000 0.000 0.280 84 E C -1.594 175.095 176.600 0.148 0.000 0.992 84 E CA -0.835 55.559 56.400 -0.010 0.000 0.790 84 E CB 2.047 31.680 29.700 -0.111 0.000 1.248 84 E HN -0.286 nan 8.360 nan 0.000 0.447 85 V N 1.996 122.031 119.914 0.201 0.000 2.443 85 V HA 0.394 4.514 4.120 -0.000 0.000 0.293 85 V C -0.771 175.407 176.094 0.141 0.000 1.021 85 V CA -0.775 61.641 62.300 0.194 0.000 0.848 85 V CB 1.613 33.609 31.823 0.287 0.000 0.998 85 V HN 0.616 nan 8.190 nan 0.000 0.424 86 V N 3.882 123.859 119.914 0.104 0.000 2.384 86 V HA 0.715 4.835 4.120 -0.000 0.000 0.287 86 V C -0.000 176.137 176.094 0.072 0.000 1.020 86 V CA -0.057 62.290 62.300 0.079 0.000 0.850 86 V CB 1.827 33.686 31.823 0.060 0.000 0.987 86 V HN 0.871 nan 8.190 nan 0.000 0.436 87 S N 3.120 118.861 115.700 0.069 0.000 2.540 87 S HA 0.651 5.121 4.470 -0.000 0.000 0.275 87 S C 0.584 175.212 174.600 0.047 0.000 1.123 87 S CA 0.367 58.602 58.200 0.059 0.000 0.907 87 S CB 1.578 64.820 63.200 0.071 0.000 1.081 87 S HN 1.915 nan 8.310 nan 0.000 0.476 88 G N 2.196 111.019 108.800 0.037 0.000 2.203 88 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.263 88 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.263 88 G C 1.354 176.270 174.900 0.027 0.000 1.012 88 G CA 1.007 46.125 45.100 0.030 0.000 0.749 88 G HN 2.240 nan 8.290 nan 0.000 0.512 89 G N -1.716 107.101 108.800 0.028 0.000 2.179 89 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.260 89 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.260 89 G C 0.292 175.206 174.900 0.023 0.000 0.977 89 G CA 1.469 46.583 45.100 0.023 0.000 0.641 89 G HN 2.113 nan 8.290 nan 0.000 0.533 90 Q N -0.286 119.532 119.800 0.030 0.000 2.377 90 Q HA 0.729 5.069 4.340 -0.000 0.000 0.271 90 Q C -0.472 175.552 176.000 0.040 0.000 1.077 90 Q CA -1.111 54.709 55.803 0.028 0.000 0.820 90 Q CB 2.586 31.340 28.738 0.027 0.000 1.347 90 Q HN 0.322 nan 8.270 nan 0.000 0.444 91 V N 4.681 124.614 119.914 0.031 0.000 2.439 91 V HA 0.058 4.178 4.120 -0.000 0.000 0.271 91 V C 1.025 177.149 176.094 0.049 0.000 1.040 91 V CA 0.084 62.409 62.300 0.041 0.000 1.002 91 V CB 0.074 31.908 31.823 0.017 0.000 1.000 91 V HN 0.906 nan 8.190 nan 0.000 0.477 92 I N 2.347 122.971 120.570 0.090 0.000 3.645 92 I HA 0.463 4.633 4.170 -0.000 0.000 0.300 92 I C 0.234 176.433 176.117 0.137 0.000 1.260 92 I CA 0.652 62.025 61.300 0.122 0.000 1.365 92 I CB 0.425 38.531 38.000 0.176 0.000 1.077 92 I HN 0.459 nan 8.210 nan 0.000 0.439 93 F N 1.760 121.641 119.950 -0.115 0.000 2.635 93 F HA 0.562 5.089 4.527 -0.000 0.000 0.314 93 F C -1.588 174.082 175.800 -0.216 0.000 1.119 93 F CA -0.660 57.140 58.000 -0.333 0.000 1.000 93 F CB 1.270 39.758 39.000 -0.853 0.000 1.278 93 F HN -0.030 nan 8.300 nan 0.000 0.446 94 H N 5.391 123.627 119.070 -1.391 0.000 2.954 94 H HA 0.305 4.861 4.556 -0.000 0.000 0.361 94 H C 0.123 174.741 175.328 -1.184 0.000 1.122 94 H CA -0.576 54.885 56.048 -0.978 0.000 1.217 94 H CB 2.294 31.780 29.762 -0.459 0.000 1.776 94 H HN 0.699 nan 8.280 nan 0.000 0.533 95 K N 2.687 122.536 120.400 -0.918 0.000 2.127 95 K HA -0.152 4.168 4.320 -0.000 0.000 0.212 95 K C 1.727 178.201 176.600 -0.210 0.000 1.050 95 K CA 1.144 57.168 56.287 -0.438 0.000 0.929 95 K CB 0.035 32.369 32.500 -0.276 0.000 0.715 95 K HN 0.467 nan 8.250 nan 0.000 0.457 96 L N -0.382 120.865 121.223 0.039 0.000 1.947 96 L HA -0.054 4.286 4.340 -0.000 0.000 0.211 96 L C 0.991 177.788 176.870 -0.121 0.000 1.098 96 L CA 1.421 56.248 54.840 -0.021 0.000 0.767 96 L CB -0.607 41.437 42.059 -0.025 0.000 0.891 96 L HN 0.211 nan 8.230 nan 0.000 0.436 97 E N 0.000 120.105 120.200 -0.159 0.000 2.725 97 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 97 E CA 0.000 56.299 56.400 -0.168 0.000 0.976 97 E CB 0.000 29.638 29.700 -0.104 0.000 0.812 97 E HN 0.000 nan 8.360 nan 0.000 0.440