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_A DATA FIRST_RESID 2 DATA SEQUENCE KLAVVTGQIV CTVRHHGLAH DKLLXVEXID PQGNPDGQCA VAIDNIGAGT DATA SEQUENCE GEWVLLVSGS SARQAHKSET SPVDLCVIGI VDEVVSGGQV IFHKL 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 0.000 176.551 176.600 -0.082 0.000 0.988 2 K CA 0.000 56.251 56.287 -0.059 0.000 0.838 2 K CB 0.000 32.462 32.500 -0.063 0.000 1.064 3 L N 1.589 122.742 121.223 -0.117 0.000 2.375 3 L HA 0.797 5.137 4.340 0.000 0.000 0.271 3 L C -0.660 176.060 176.870 -0.250 0.000 1.107 3 L CA 0.437 55.169 54.840 -0.179 0.000 0.806 3 L CB 1.410 43.338 42.059 -0.218 0.000 1.146 3 L HN 0.983 nan 8.230 nan 0.000 0.447 4 A N 3.374 126.014 122.820 -0.300 0.000 2.588 4 A HA 0.807 5.127 4.320 0.000 0.000 0.290 4 A C -1.774 175.575 177.584 -0.390 0.000 1.136 4 A CA -0.569 51.283 52.037 -0.309 0.000 0.681 4 A CB 1.432 20.329 19.000 -0.171 0.000 1.282 4 A HN 0.452 nan 8.150 nan 0.000 0.421 5 V N 0.599 120.327 119.914 -0.310 0.000 2.540 5 V HA 0.403 4.523 4.120 0.000 0.000 0.302 5 V C -0.257 175.796 176.094 -0.068 0.000 1.035 5 V CA -0.681 61.486 62.300 -0.221 0.000 0.873 5 V CB 1.663 33.349 31.823 -0.229 0.000 0.992 5 V HN 0.693 nan 8.190 nan 0.000 0.428 6 V N 4.328 124.248 119.914 0.011 0.000 2.377 6 V HA 0.075 4.195 4.120 0.000 0.000 0.254 6 V C 1.504 177.618 176.094 0.034 0.000 1.060 6 V CA 0.757 63.072 62.300 0.025 0.000 1.068 6 V CB 0.419 32.274 31.823 0.054 0.000 1.113 6 V HN 1.116 nan 8.190 nan 0.000 0.484 7 T N 0.852 115.413 114.554 0.012 0.000 3.188 7 T HA 0.543 4.893 4.350 0.000 0.000 0.250 7 T C 0.744 175.456 174.700 0.020 0.000 1.077 7 T CA 0.351 62.462 62.100 0.018 0.000 0.967 7 T CB 0.254 69.124 68.868 0.002 0.000 1.006 7 T HN 1.030 nan 8.240 nan 0.000 0.552 8 G N -0.222 108.591 108.800 0.021 0.000 2.367 8 G HA2 0.448 4.408 3.960 0.000 0.000 0.272 8 G HA3 0.448 4.408 3.960 0.000 0.000 0.272 8 G C -2.304 172.607 174.900 0.019 0.000 1.271 8 G CA -0.749 44.362 45.100 0.020 0.000 0.893 8 G HN 0.487 nan 8.290 nan 0.000 0.485 9 Q N -0.936 118.874 119.800 0.017 0.000 2.386 9 Q HA 0.627 4.967 4.340 0.000 0.000 0.274 9 Q C -1.966 174.043 176.000 0.014 0.000 1.011 9 Q CA -0.717 55.096 55.803 0.017 0.000 0.867 9 Q CB 2.270 31.021 28.738 0.022 0.000 1.409 9 Q HN 0.536 nan 8.270 nan 0.000 0.395 10 I N 2.045 122.623 120.570 0.013 0.000 2.530 10 I HA 0.486 4.656 4.170 0.000 0.000 0.297 10 I C -0.824 175.303 176.117 0.016 0.000 1.011 10 I CA -0.680 60.627 61.300 0.012 0.000 1.107 10 I CB 2.194 40.198 38.000 0.007 0.000 1.285 10 I HN 0.364 nan 8.210 nan 0.000 0.436 11 V N 4.291 124.215 119.914 0.017 0.000 2.448 11 V HA 0.399 4.519 4.120 0.000 0.000 0.295 11 V C -0.894 175.213 176.094 0.021 0.000 1.025 11 V CA -0.446 61.867 62.300 0.021 0.000 0.859 11 V CB 1.570 33.406 31.823 0.022 0.000 0.988 11 V HN 0.826 nan 8.190 nan 0.000 0.431 12 C N 3.787 123.102 119.300 0.026 0.000 2.521 12 C HA 0.295 4.755 4.460 0.000 0.000 0.291 12 C C 1.751 176.763 174.990 0.036 0.000 1.074 12 C CA -0.393 58.641 59.018 0.028 0.000 1.495 12 C CB 0.362 28.117 27.740 0.026 0.000 1.862 12 C HN 1.006 nan 8.230 nan 0.000 0.418 13 T N 0.951 115.526 114.554 0.035 0.000 2.708 13 T HA -0.077 4.273 4.350 0.000 0.000 0.266 13 T C 0.930 175.659 174.700 0.048 0.000 1.037 13 T CA 1.360 63.485 62.100 0.041 0.000 1.146 13 T CB 0.082 68.971 68.868 0.034 0.000 0.865 13 T HN 0.473 nan 8.240 nan 0.000 0.435 14 V N 4.432 124.371 119.914 0.043 0.000 2.304 14 V HA 0.386 4.506 4.120 0.000 0.000 0.262 14 V C 0.313 176.438 176.094 0.052 0.000 1.061 14 V CA -0.614 61.716 62.300 0.050 0.000 0.872 14 V CB -0.245 31.599 31.823 0.035 0.000 1.077 14 V HN 0.431 nan 8.190 nan 0.000 0.480 15 R N 2.189 122.735 120.500 0.076 0.000 3.076 15 R HA 0.569 4.909 4.340 0.000 0.000 0.239 15 R C -0.322 176.070 176.300 0.154 0.000 1.392 15 R CA -1.004 55.149 56.100 0.087 0.000 1.044 15 R CB 1.300 31.642 30.300 0.069 0.000 1.389 15 R HN 0.566 nan 8.270 nan 0.000 0.498 16 H N -0.124 118.963 119.070 0.028 0.000 2.690 16 H HA 0.115 4.671 4.556 0.000 0.000 0.314 16 H C 0.555 175.942 175.328 0.098 0.000 1.069 16 H CA -0.234 55.830 56.048 0.027 0.000 1.436 16 H CB 0.713 30.468 29.762 -0.010 0.000 1.462 16 H HN 0.651 nan 8.280 nan 0.000 0.511 17 H N 2.808 122.035 119.070 0.263 0.000 2.321 17 H HA -0.205 4.351 4.556 0.000 0.000 0.295 17 H C 2.140 177.392 175.328 -0.127 0.000 1.102 17 H CA 0.684 56.756 56.048 0.040 0.000 1.266 17 H CB 0.012 29.823 29.762 0.082 0.000 1.363 17 H HN 0.929 nan 8.280 nan 0.000 0.492 18 G N 1.027 109.700 108.800 -0.212 0.000 2.507 18 G HA2 -0.249 3.711 3.960 0.000 0.000 0.221 18 G HA3 -0.249 3.711 3.960 0.000 0.000 0.221 18 G C 1.552 176.378 174.900 -0.123 0.000 1.119 18 G CA 0.583 45.521 45.100 -0.270 0.000 0.751 18 G HN 0.298 nan 8.290 nan 0.000 0.574 19 L N 0.361 121.498 121.223 -0.143 0.000 2.642 19 L HA 0.174 4.514 4.340 0.000 0.000 0.236 19 L C 2.184 179.062 176.870 0.013 0.000 1.169 19 L CA 0.177 54.987 54.840 -0.051 0.000 0.851 19 L CB -0.633 41.393 42.059 -0.056 0.000 0.968 19 L HN 0.533 nan 8.230 nan 0.000 0.453 20 A N 0.334 123.109 122.820 -0.075 0.000 5.584 20 A HA -0.349 3.971 4.320 0.000 0.000 0.303 20 A C 0.884 178.215 177.584 -0.421 0.000 1.923 20 A CA 1.696 53.604 52.037 -0.214 0.000 0.717 20 A CB -1.008 17.974 19.000 -0.030 0.000 1.281 20 A HN 0.519 nan 8.150 nan 0.000 0.379 21 H N 0.565 119.657 119.070 0.037 0.000 2.662 21 H HA 0.237 4.793 4.556 0.000 0.000 0.268 21 H C -0.738 174.613 175.328 0.038 0.000 1.152 21 H CA 0.111 56.175 56.048 0.028 0.000 1.072 21 H CB -0.055 29.712 29.762 0.009 0.000 1.660 21 H HN 0.594 nan 8.280 nan 0.000 0.584 22 D N 1.974 122.448 120.400 0.123 0.000 2.399 22 D HA 0.043 4.683 4.640 0.000 0.000 0.241 22 D C 0.794 177.143 176.300 0.081 0.000 1.133 22 D CA 0.102 54.170 54.000 0.113 0.000 0.890 22 D CB 1.448 42.346 40.800 0.164 0.000 1.201 22 D HN -0.083 nan 8.370 nan 0.000 0.432 23 K N 1.046 121.486 120.400 0.067 0.000 2.202 23 K HA 0.345 4.665 4.320 0.000 0.000 0.264 23 K C -0.042 176.580 176.600 0.035 0.000 1.010 23 K CA -0.373 55.943 56.287 0.049 0.000 0.940 23 K CB 0.609 33.135 32.500 0.044 0.000 0.983 23 K HN 0.364 nan 8.250 nan 0.000 0.475 24 L N 3.806 125.044 121.223 0.024 0.000 2.305 24 L HA 0.360 4.700 4.340 0.000 0.000 0.284 24 L C -0.317 176.560 176.870 0.012 0.000 1.013 24 L CA -1.009 53.837 54.840 0.011 0.000 0.819 24 L CB 0.735 42.797 42.059 0.005 0.000 1.227 24 L HN 0.384 nan 8.230 nan 0.000 0.417 31 D N 1.793 122.071 120.400 -0.204 0.000 2.387 31 D HA 0.441 5.081 4.640 0.000 0.000 0.255 31 D C -2.170 174.048 176.300 -0.135 0.000 1.081 31 D CA -2.352 51.569 54.000 -0.133 0.000 0.994 31 D CB 0.638 41.398 40.800 -0.067 0.000 1.127 31 D HN 0.474 nan 8.370 nan 0.000 0.513 32 P HA -0.062 nan 4.420 nan 0.000 0.261 32 P C 0.153 177.541 177.300 0.147 0.000 1.297 32 P CA 0.783 63.916 63.100 0.054 0.000 0.757 32 P CB 0.095 31.829 31.700 0.057 0.000 1.149 33 Q N -1.895 117.966 119.800 0.102 0.000 2.164 33 Q HA 0.308 4.648 4.340 0.000 0.000 0.226 33 Q C 1.323 177.448 176.000 0.208 0.000 0.813 33 Q CA 0.480 56.375 55.803 0.154 0.000 0.978 33 Q CB 0.675 29.462 28.738 0.082 0.000 1.149 33 Q HN 0.257 nan 8.270 nan 0.000 0.489 34 G N 1.008 109.885 108.800 0.129 0.000 2.279 34 G HA2 -0.231 3.729 3.960 0.000 0.000 0.223 34 G HA3 -0.231 3.729 3.960 0.000 0.000 0.223 34 G C 0.031 174.914 174.900 -0.030 0.000 1.015 34 G CA -0.351 44.815 45.100 0.109 0.000 0.621 34 G HN 0.277 nan 8.290 nan 0.000 0.506 35 N N 3.464 122.156 118.700 -0.015 0.000 2.411 35 N HA 0.257 4.997 4.740 0.000 0.000 0.265 35 N C -2.433 173.030 175.510 -0.079 0.000 1.266 35 N CA 0.057 53.090 53.050 -0.028 0.000 0.889 35 N CB 1.109 39.590 38.487 -0.012 0.000 1.069 35 N HN 0.351 nan 8.380 nan 0.000 0.476 36 P HA 0.120 nan 4.420 nan 0.000 0.280 36 P C -0.106 177.153 177.300 -0.067 0.000 1.244 36 P CA -0.228 62.819 63.100 -0.089 0.000 0.784 36 P CB 1.359 33.018 31.700 -0.069 0.000 0.913 37 D N 2.105 122.459 120.400 -0.077 0.000 2.363 37 D HA 0.003 4.643 4.640 0.000 0.000 0.220 37 D C 1.581 177.854 176.300 -0.046 0.000 0.994 37 D CA 1.116 55.081 54.000 -0.058 0.000 0.890 37 D CB 0.009 40.771 40.800 -0.063 0.000 0.906 37 D HN 0.726 nan 8.370 nan 0.000 0.530 38 G N 0.733 109.504 108.800 -0.047 0.000 2.241 38 G HA2 -0.238 3.722 3.960 0.000 0.000 0.244 38 G HA3 -0.238 3.722 3.960 0.000 0.000 0.244 38 G C 0.399 175.277 174.900 -0.037 0.000 0.998 38 G CA -0.258 44.820 45.100 -0.037 0.000 0.621 38 G HN 0.220 nan 8.290 nan 0.000 0.519 39 Q N 0.406 120.179 119.800 -0.045 0.000 2.288 39 Q HA 0.536 4.876 4.340 0.000 0.000 0.258 39 Q C 0.059 176.030 176.000 -0.048 0.000 0.957 39 Q CA 0.004 55.781 55.803 -0.043 0.000 0.919 39 Q CB 1.489 30.200 28.738 -0.045 0.000 1.185 39 Q HN 0.434 nan 8.270 nan 0.000 0.408 40 C N 1.781 121.057 119.300 -0.040 0.000 2.719 40 C HA 0.979 5.439 4.460 0.000 0.000 0.327 40 C C -0.624 174.345 174.990 -0.035 0.000 1.238 40 C CA 0.107 59.101 59.018 -0.040 0.000 1.727 40 C CB 1.396 29.117 27.740 -0.032 0.000 2.256 40 C HN 0.955 nan 8.230 nan 0.000 0.489 41 A N 1.910 124.710 122.820 -0.034 0.000 2.483 41 A HA 0.689 5.009 4.320 0.000 0.000 0.294 41 A C -1.954 175.614 177.584 -0.027 0.000 1.077 41 A CA -0.298 51.721 52.037 -0.030 0.000 0.633 41 A CB 0.410 19.390 19.000 -0.033 0.000 1.318 41 A HN 1.018 nan 8.150 nan 0.000 0.455 42 V N 0.309 120.208 119.914 -0.025 0.000 2.495 42 V HA 0.765 4.885 4.120 0.000 0.000 0.298 42 V C 0.422 176.500 176.094 -0.027 0.000 1.031 42 V CA 0.135 62.422 62.300 -0.022 0.000 0.871 42 V CB 1.104 32.916 31.823 -0.018 0.000 0.988 42 V HN 1.723 nan 8.190 nan 0.000 0.432 43 A N 4.277 127.082 122.820 -0.024 0.000 2.384 43 A HA 0.911 5.231 4.320 0.000 0.000 0.312 43 A C -0.920 176.650 177.584 -0.025 0.000 1.113 43 A CA -0.677 51.343 52.037 -0.029 0.000 0.779 43 A CB 1.447 20.433 19.000 -0.023 0.000 1.307 43 A HN 0.785 nan 8.150 nan 0.000 0.436 44 I N 0.524 121.070 120.570 -0.039 0.000 2.532 44 I HA 0.545 4.715 4.170 0.000 0.000 0.292 44 I C -0.809 175.324 176.117 0.027 0.000 1.014 44 I CA 0.040 61.320 61.300 -0.033 0.000 1.340 44 I CB 1.313 39.225 38.000 -0.147 0.000 1.422 44 I HN 0.624 nan 8.210 nan 0.000 0.528 45 D N 3.752 124.186 120.400 0.057 0.000 2.736 45 D HA 0.315 4.955 4.640 0.000 0.000 0.243 45 D C -0.537 175.814 176.300 0.084 0.000 1.304 45 D CA -0.458 53.583 54.000 0.068 0.000 0.934 45 D CB 0.882 41.711 40.800 0.047 0.000 1.382 45 D HN 0.642 nan 8.370 nan 0.000 0.571 46 N N 2.994 121.745 118.700 0.085 0.000 2.184 46 N HA 0.224 4.964 4.740 0.000 0.000 0.206 46 N C 0.838 176.371 175.510 0.038 0.000 1.151 46 N CA -0.266 52.820 53.050 0.060 0.000 0.878 46 N CB 0.624 39.131 38.487 0.033 0.000 1.014 46 N HN 0.277 nan 8.380 nan 0.000 0.512 47 I N 0.142 120.737 120.570 0.042 0.000 2.803 47 I HA 0.245 4.415 4.170 0.000 0.000 0.227 47 I C 1.010 177.148 176.117 0.036 0.000 1.053 47 I CA 0.887 62.208 61.300 0.035 0.000 1.413 47 I CB -0.165 37.858 38.000 0.038 0.000 1.247 47 I HN 0.332 nan 8.210 nan 0.000 0.423 48 G N 0.730 109.555 108.800 0.041 0.000 4.047 48 G HA2 0.364 4.324 3.960 0.000 0.000 0.230 48 G HA3 0.364 4.324 3.960 0.000 0.000 0.230 48 G C -0.502 174.427 174.900 0.047 0.000 3.044 48 G CA -0.132 44.992 45.100 0.041 0.000 0.881 48 G HN 0.505 nan 8.290 nan 0.000 0.377 49 A N -0.055 122.796 122.820 0.052 0.000 2.316 49 A HA 0.926 5.246 4.320 0.000 0.000 0.284 49 A C 0.836 178.456 177.584 0.061 0.000 1.115 49 A CA 0.301 52.375 52.037 0.062 0.000 0.812 49 A CB 1.127 20.165 19.000 0.064 0.000 1.064 49 A HN 1.473 nan 8.150 nan 0.000 0.489 50 G N -0.437 108.406 108.800 0.072 0.000 2.568 50 G HA2 0.508 4.468 3.960 0.000 0.000 0.313 50 G HA3 0.508 4.468 3.960 0.000 0.000 0.313 50 G C 0.036 174.982 174.900 0.077 0.000 1.227 50 G CA -0.029 45.111 45.100 0.066 0.000 0.979 50 G HN 0.914 nan 8.290 nan 0.000 0.486 51 T N -1.104 113.490 114.554 0.066 0.000 2.908 51 T HA 0.393 4.743 4.350 0.000 0.000 0.301 51 T C 1.637 176.396 174.700 0.098 0.000 1.019 51 T CA 2.004 64.146 62.100 0.071 0.000 1.152 51 T CB -0.140 68.761 68.868 0.055 0.000 0.966 51 T HN 2.158 nan 8.240 nan 0.000 0.540 52 G N 3.863 112.736 108.800 0.123 0.000 2.254 52 G HA2 -0.183 3.777 3.960 0.000 0.000 0.225 52 G HA3 -0.183 3.777 3.960 0.000 0.000 0.225 52 G C -0.016 175.053 174.900 0.282 0.000 1.003 52 G CA 0.156 45.363 45.100 0.179 0.000 0.622 52 G HN 0.778 nan 8.290 nan 0.000 0.507 53 E N -0.110 120.238 120.200 0.247 0.000 2.383 53 E HA 0.347 4.697 4.350 0.000 0.000 0.264 53 E C -0.341 176.474 176.600 0.358 0.000 1.050 53 E CA -0.522 56.071 56.400 0.322 0.000 0.896 53 E CB 0.629 30.461 29.700 0.221 0.000 0.982 53 E HN 0.279 nan 8.360 nan 0.000 0.424 54 W N 2.237 123.499 121.300 -0.063 0.000 2.315 54 W HA 0.317 4.977 4.660 -0.000 0.000 0.316 54 W C -0.101 176.347 176.519 -0.120 0.000 1.211 54 W CA -0.563 56.622 57.345 -0.267 0.000 1.201 54 W CB 0.642 29.633 29.460 -0.782 0.000 1.184 54 W HN 0.226 nan 8.180 nan 0.000 0.544 55 V N 1.992 121.933 119.914 0.045 0.000 3.078 55 V HA 0.594 4.714 4.120 0.000 0.000 0.311 55 V C -1.252 174.835 176.094 -0.012 0.000 1.138 55 V CA -1.393 60.927 62.300 0.034 0.000 1.007 55 V CB 2.268 34.107 31.823 0.027 0.000 1.045 55 V HN 0.220 nan 8.190 nan 0.000 0.432 56 L N 3.396 124.622 121.223 0.006 0.000 2.262 56 L HA 0.589 4.929 4.340 0.000 0.000 0.288 56 L C -0.296 176.567 176.870 -0.011 0.000 1.035 56 L CA -0.066 54.770 54.840 -0.008 0.000 0.820 56 L CB 0.845 42.909 42.059 0.009 0.000 1.204 56 L HN 0.687 nan 8.230 nan 0.000 0.424 57 L N 3.843 125.050 121.223 -0.027 0.000 2.344 57 L HA 0.671 5.011 4.340 0.000 0.000 0.272 57 L C -0.123 176.736 176.870 -0.018 0.000 1.035 57 L CA -0.795 54.031 54.840 -0.023 0.000 0.807 57 L CB 2.308 44.345 42.059 -0.037 0.000 1.237 57 L HN 0.255 nan 8.230 nan 0.000 0.442 58 V N 1.292 121.199 119.914 -0.012 0.000 2.638 58 V HA 0.667 4.787 4.120 0.000 0.000 0.306 58 V C -0.302 175.785 176.094 -0.012 0.000 1.052 58 V CA -0.108 62.186 62.300 -0.009 0.000 0.885 58 V CB 2.229 34.052 31.823 0.000 0.000 0.999 58 V HN 0.949 nan 8.190 nan 0.000 0.424 59 S N 4.537 120.229 115.700 -0.014 0.000 2.726 59 S HA 1.030 5.500 4.470 0.000 0.000 0.308 59 S C 0.363 174.956 174.600 -0.012 0.000 1.115 59 S CA -0.052 58.138 58.200 -0.017 0.000 0.965 59 S CB 1.434 64.621 63.200 -0.021 0.000 1.145 59 S HN 2.533 nan 8.310 nan 0.000 0.532 60 G N 0.874 109.666 108.800 -0.014 0.000 2.642 60 G HA2 -0.255 3.705 3.960 0.000 0.000 0.231 60 G HA3 -0.255 3.705 3.960 0.000 0.000 0.231 60 G C 0.767 175.663 174.900 -0.007 0.000 1.338 60 G CA 0.330 45.424 45.100 -0.010 0.000 0.883 60 G HN 1.612 nan 8.290 nan 0.000 0.570 61 S N -0.605 115.093 115.700 -0.003 0.000 2.419 61 S HA -0.106 4.364 4.470 0.000 0.000 0.235 61 S C 2.592 177.195 174.600 0.005 0.000 1.019 61 S CA 2.365 60.565 58.200 0.001 0.000 0.982 61 S CB -0.492 62.709 63.200 0.002 0.000 0.789 61 S HN 1.139 nan 8.310 nan 0.000 0.490 62 S N 1.267 116.969 115.700 0.003 0.000 2.399 62 S HA -0.013 4.457 4.470 0.000 0.000 0.231 62 S C 2.201 176.809 174.600 0.013 0.000 1.022 62 S CA 0.991 59.196 58.200 0.007 0.000 0.983 62 S CB -0.643 62.559 63.200 0.004 0.000 0.803 62 S HN 0.730 nan 8.310 nan 0.000 0.480 63 A N 2.114 124.939 122.820 0.008 0.000 1.908 63 A HA -0.142 4.178 4.320 0.000 0.000 0.218 63 A C 2.171 179.775 177.584 0.033 0.000 1.181 63 A CA 1.273 53.317 52.037 0.012 0.000 0.627 63 A CB -0.448 18.545 19.000 -0.011 0.000 0.818 63 A HN 0.420 nan 8.150 nan 0.000 0.445 64 R N -0.882 119.632 120.500 0.025 0.000 2.073 64 R HA -0.127 4.213 4.340 0.000 0.000 0.234 64 R C 2.451 178.793 176.300 0.071 0.000 1.134 64 R CA 1.425 57.552 56.100 0.045 0.000 0.952 64 R CB -0.361 29.952 30.300 0.022 0.000 0.850 64 R HN 0.566 nan 8.270 nan 0.000 0.433 65 Q N 0.382 120.207 119.800 0.042 0.000 2.020 65 Q HA -0.095 4.246 4.340 0.000 0.000 0.202 65 Q C 2.214 178.237 176.000 0.038 0.000 0.982 65 Q CA 1.736 57.558 55.803 0.032 0.000 0.838 65 Q CB -0.397 28.352 28.738 0.019 0.000 0.899 65 Q HN 0.336 nan 8.270 nan 0.000 0.423 66 A N 0.292 123.139 122.820 0.045 0.000 2.076 66 A HA -0.235 4.085 4.320 0.000 0.000 0.220 66 A C 1.825 179.452 177.584 0.073 0.000 1.160 66 A CA 1.985 54.050 52.037 0.046 0.000 0.653 66 A CB -0.568 18.458 19.000 0.043 0.000 0.801 66 A HN 0.446 nan 8.150 nan 0.000 0.455 67 H N -1.728 117.335 119.070 -0.011 0.000 2.273 67 H HA 0.207 4.763 4.556 0.000 0.000 0.311 67 H C 1.863 177.183 175.328 -0.014 0.000 1.057 67 H CA 2.123 58.163 56.048 -0.014 0.000 1.360 67 H CB 0.069 29.817 29.762 -0.023 0.000 1.414 67 H HN 0.350 nan 8.280 nan 0.000 0.516 68 K N -2.022 118.325 120.400 -0.088 0.000 3.105 68 K HA 0.179 4.499 4.320 0.000 0.000 0.209 68 K C -0.418 176.160 176.600 -0.037 0.000 1.828 68 K CA 0.557 56.758 56.287 -0.143 0.000 1.382 68 K CB 0.827 33.191 32.500 -0.226 0.000 2.153 68 K HN 0.412 nan 8.250 nan 0.000 0.588 69 S N -1.001 114.705 115.700 0.010 0.000 2.755 69 S HA 0.273 4.743 4.470 0.000 0.000 0.286 69 S C 0.067 174.683 174.600 0.027 0.000 1.207 69 S CA -0.747 57.460 58.200 0.012 0.000 0.892 69 S CB 1.099 64.300 63.200 0.003 0.000 1.240 69 S HN 0.001 nan 8.310 nan 0.000 0.525 70 E N 1.492 121.702 120.200 0.018 0.000 2.208 70 E HA -0.027 4.323 4.350 0.000 0.000 0.193 70 E C 1.798 178.408 176.600 0.017 0.000 0.988 70 E CA 1.775 58.185 56.400 0.017 0.000 0.828 70 E CB -0.648 29.059 29.700 0.013 0.000 0.763 70 E HN 0.853 nan 8.360 nan 0.000 0.478 71 T N -1.372 113.192 114.554 0.016 0.000 3.284 71 T HA 0.095 4.445 4.350 0.000 0.000 0.252 71 T C 0.675 175.368 174.700 -0.012 0.000 1.144 71 T CA -0.142 61.965 62.100 0.011 0.000 1.021 71 T CB -0.105 68.771 68.868 0.013 0.000 0.984 71 T HN -0.240 nan 8.240 nan 0.000 0.545 72 S N 4.270 119.974 115.700 0.006 0.000 2.452 72 S HA 0.380 4.850 4.470 0.000 0.000 0.284 72 S C -2.284 172.283 174.600 -0.054 0.000 1.171 72 S CA -1.168 57.031 58.200 -0.002 0.000 1.064 72 S CB 1.265 64.555 63.200 0.150 0.000 0.967 72 S HN 0.337 nan 8.310 nan 0.000 0.484 73 P HA 0.180 nan 4.420 nan 0.000 0.225 73 P C -0.603 176.647 177.300 -0.084 0.000 1.813 73 P CA -0.128 62.941 63.100 -0.052 0.000 1.013 73 P CB -0.396 31.325 31.700 0.033 0.000 1.961 74 V N -0.388 119.468 119.914 -0.096 0.000 3.078 74 V HA 0.619 4.739 4.120 0.000 0.000 0.311 74 V C -0.009 176.045 176.094 -0.067 0.000 1.138 74 V CA -0.937 61.291 62.300 -0.120 0.000 1.007 74 V CB 2.455 34.136 31.823 -0.238 0.000 1.045 74 V HN 0.139 nan 8.190 nan 0.000 0.432 75 D N 1.205 121.569 120.400 -0.059 0.000 2.525 75 D HA 0.302 4.942 4.640 0.000 0.000 0.231 75 D C -0.094 176.185 176.300 -0.036 0.000 1.216 75 D CA 0.079 54.057 54.000 -0.037 0.000 0.813 75 D CB 0.721 41.504 40.800 -0.028 0.000 1.108 75 D HN 0.497 nan 8.370 nan 0.000 0.524 76 L N 0.774 121.969 121.223 -0.046 0.000 2.482 76 L HA 0.502 4.842 4.340 0.000 0.000 0.269 76 L C -1.817 175.030 176.870 -0.037 0.000 0.967 76 L CA -0.819 53.999 54.840 -0.037 0.000 0.851 76 L CB 2.033 44.069 42.059 -0.037 0.000 1.242 76 L HN 0.202 nan 8.230 nan 0.000 0.404 77 C N 4.359 123.649 119.300 -0.017 0.000 2.482 77 C HA 0.525 4.985 4.460 0.000 0.000 0.317 77 C C -0.269 174.730 174.990 0.014 0.000 1.197 77 C CA -0.525 58.496 59.018 0.006 0.000 1.432 77 C CB 1.830 29.590 27.740 0.033 0.000 2.062 77 C HN 0.594 nan 8.230 nan 0.000 0.471 78 V N 8.168 128.095 119.914 0.023 0.000 2.508 78 V HA 0.350 4.470 4.120 0.000 0.000 0.281 78 V C 0.683 176.796 176.094 0.031 0.000 1.041 78 V CA 0.455 62.768 62.300 0.021 0.000 1.016 78 V CB 0.968 32.806 31.823 0.025 0.000 0.984 78 V HN 0.838 nan 8.190 nan 0.000 0.478 79 I N 4.893 125.477 120.570 0.024 0.000 3.854 79 I HA 0.736 4.906 4.170 0.000 0.000 0.312 79 I C 0.754 176.887 176.117 0.027 0.000 1.273 79 I CA 0.705 62.020 61.300 0.025 0.000 1.298 79 I CB -0.167 37.844 38.000 0.019 0.000 1.071 79 I HN 0.694 nan 8.210 nan 0.000 0.428 80 G N 0.642 109.460 108.800 0.031 0.000 2.601 80 G HA2 0.618 4.578 3.960 0.000 0.000 0.291 80 G HA3 0.618 4.578 3.960 0.000 0.000 0.291 80 G C -1.979 172.953 174.900 0.054 0.000 1.456 80 G CA -0.633 44.490 45.100 0.039 0.000 0.804 80 G HN -0.013 nan 8.290 nan 0.000 0.499 81 I N 0.846 121.456 120.570 0.067 0.000 2.362 81 I HA 0.326 4.496 4.170 0.000 0.000 0.289 81 I C 0.503 176.690 176.117 0.117 0.000 0.994 81 I CA -0.759 60.600 61.300 0.098 0.000 1.158 81 I CB 1.793 39.852 38.000 0.100 0.000 1.315 81 I HN 0.240 nan 8.210 nan 0.000 0.451 82 V N 6.568 126.576 119.914 0.157 0.000 2.493 82 V HA -0.017 4.103 4.120 0.000 0.000 0.292 82 V C 0.940 177.173 176.094 0.231 0.000 1.016 82 V CA 0.313 62.723 62.300 0.184 0.000 1.097 82 V CB 0.140 32.090 31.823 0.212 0.000 0.947 82 V HN 0.722 nan 8.190 nan 0.000 0.479 83 D N 3.498 123.967 120.400 0.115 0.000 2.271 83 D HA 0.062 4.702 4.640 0.000 0.000 0.206 83 D C 0.672 176.900 176.300 -0.120 0.000 0.967 83 D CA 0.758 54.765 54.000 0.012 0.000 0.867 83 D CB 0.717 41.494 40.800 -0.038 0.000 0.960 83 D HN 0.931 nan 8.370 nan 0.000 0.509 84 E N -1.280 118.909 120.200 -0.018 0.000 2.398 84 E HA 0.401 4.751 4.350 0.000 0.000 0.280 84 E C -1.675 174.967 176.600 0.069 0.000 1.122 84 E CA -0.822 55.534 56.400 -0.072 0.000 0.873 84 E CB 1.478 30.983 29.700 -0.325 0.000 1.294 84 E HN -0.255 nan 8.360 nan 0.000 0.435 85 V N 1.474 121.438 119.914 0.084 0.000 2.488 85 V HA 0.424 4.544 4.120 0.000 0.000 0.293 85 V C 0.134 176.267 176.094 0.065 0.000 1.027 85 V CA -0.586 61.779 62.300 0.108 0.000 0.862 85 V CB 1.164 33.103 31.823 0.194 0.000 1.008 85 V HN 0.673 nan 8.190 nan 0.000 0.428 86 V N 1.976 121.916 119.914 0.045 0.000 3.336 86 V HA 0.971 5.091 4.120 0.000 0.000 0.314 86 V C 0.129 176.248 176.094 0.042 0.000 1.088 86 V CA -0.504 61.816 62.300 0.033 0.000 1.033 86 V CB 1.994 33.827 31.823 0.016 0.000 1.181 86 V HN 0.972 nan 8.190 nan 0.000 0.449 87 S N 0.116 115.836 115.700 0.034 0.000 2.305 87 S HA 0.513 4.983 4.470 0.000 0.000 0.208 87 S C 0.283 174.899 174.600 0.026 0.000 0.797 87 S CA 0.562 58.783 58.200 0.034 0.000 1.007 87 S CB -0.023 63.203 63.200 0.044 0.000 1.334 87 S HN 2.883 nan 8.310 nan 0.000 0.380 88 G N 2.223 111.036 108.800 0.021 0.000 2.160 88 G HA2 0.082 4.042 3.960 0.000 0.000 0.251 88 G HA3 0.082 4.042 3.960 0.000 0.000 0.251 88 G C 1.490 176.399 174.900 0.015 0.000 1.008 88 G CA 1.069 46.179 45.100 0.017 0.000 0.724 88 G HN 2.341 nan 8.290 nan 0.000 0.514 89 G N -1.981 106.828 108.800 0.015 0.000 2.194 89 G HA2 -0.207 3.753 3.960 0.000 0.000 0.236 89 G HA3 -0.207 3.753 3.960 0.000 0.000 0.236 89 G C 0.185 175.093 174.900 0.014 0.000 0.987 89 G CA 0.766 45.874 45.100 0.012 0.000 0.635 89 G HN 1.155 nan 8.290 nan 0.000 0.520 90 Q N 0.337 120.148 119.800 0.018 0.000 2.278 90 Q HA 0.541 4.881 4.340 0.000 0.000 0.257 90 Q C -0.073 175.940 176.000 0.023 0.000 0.928 90 Q CA -0.623 55.191 55.803 0.019 0.000 0.932 90 Q CB 2.542 31.293 28.738 0.022 0.000 1.221 90 Q HN 0.134 nan 8.270 nan 0.000 0.434 91 V N 5.545 125.470 119.914 0.019 0.000 2.370 91 V HA 0.020 4.140 4.120 0.000 0.000 0.257 91 V C 1.242 177.345 176.094 0.016 0.000 1.064 91 V CA 0.407 62.717 62.300 0.016 0.000 0.975 91 V CB -0.093 31.746 31.823 0.027 0.000 1.067 91 V HN 0.842 nan 8.190 nan 0.000 0.485 92 I N 4.034 124.627 120.570 0.039 0.000 2.546 92 I HA 0.031 4.201 4.170 0.000 0.000 0.255 92 I C 0.580 176.721 176.117 0.041 0.000 1.163 92 I CA 1.437 62.775 61.300 0.063 0.000 1.457 92 I CB 0.079 38.150 38.000 0.119 0.000 1.092 92 I HN 0.533 nan 8.210 nan 0.000 0.434 93 F N -0.474 119.349 119.950 -0.212 0.000 2.641 93 F HA 0.482 5.009 4.527 -0.000 0.000 0.308 93 F C -0.876 174.771 175.800 -0.255 0.000 1.105 93 F CA -0.815 56.938 58.000 -0.412 0.000 0.964 93 F CB 1.443 39.854 39.000 -0.983 0.000 1.294 93 F HN -0.172 nan 8.300 nan 0.000 0.442 94 H N 3.718 122.043 119.070 -1.241 0.000 2.865 94 H HA 0.351 4.907 4.556 -0.000 0.000 0.362 94 H C -1.362 173.349 175.328 -1.027 0.000 1.114 94 H CA -0.968 54.606 56.048 -0.790 0.000 1.208 94 H CB 1.638 31.137 29.762 -0.438 0.000 1.727 94 H HN 0.690 nan 8.280 nan 0.000 0.534 95 K N 4.918 125.109 120.400 -0.347 0.000 2.298 95 K HA 0.225 4.545 4.320 0.000 0.000 0.280 95 K C -0.399 176.195 176.600 -0.010 0.000 1.032 95 K CA -0.386 55.815 56.287 -0.143 0.000 0.958 95 K CB 0.607 33.127 32.500 0.033 0.000 0.978 95 K HN 0.507 nan 8.250 nan 0.000 0.472 96 L N 0.000 121.190 121.223 -0.055 0.000 2.949 96 L HA 0.000 4.340 4.340 0.000 0.000 0.249 96 L CA 0.000 54.812 54.840 -0.046 0.000 0.813 96 L CB 0.000 42.029 42.059 -0.050 0.000 0.961 96 L HN 0.000 nan 8.230 nan 0.000 0.502