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 3kdf_1_A DATA FIRST_RESID 2 DATA SEQUENCE VDXXDLPRSR INAGXLAQFI DKPVCFVGRL EKIHPTGKXF ILSDGEGKNG DATA SEQUENCE TIELXEPLDE EISGIVEVVG RVTAKATILC TSYVQFKEDS HPFDLGLYNE DATA SEQUENCE AVKIIHDFPQ FYPLG 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.105 176.094 0.018 0.000 1.182 2 V CA 0.000 62.309 62.300 0.016 0.000 1.235 2 V CB 0.000 31.830 31.823 0.012 0.000 1.184 7 L N -0.019 121.226 121.223 0.038 0.000 2.309 7 L HA 0.733 5.073 4.340 0.000 0.000 0.261 7 L C -2.471 174.431 176.870 0.054 0.000 1.021 7 L CA -2.315 52.552 54.840 0.044 0.000 0.823 7 L CB 1.938 44.027 42.059 0.050 0.000 1.366 7 L HN -0.336 nan 8.230 nan 0.000 0.423 8 P HA 0.247 nan 4.420 nan 0.000 0.271 8 P C -1.316 176.044 177.300 0.100 0.000 1.216 8 P CA -0.251 62.895 63.100 0.077 0.000 0.776 8 P CB 0.487 32.234 31.700 0.079 0.000 0.881 9 R N 1.429 121.995 120.500 0.111 0.000 2.437 9 R HA 0.456 4.797 4.340 0.000 0.000 0.310 9 R C -0.346 176.039 176.300 0.141 0.000 0.955 9 R CA -0.433 55.741 56.100 0.123 0.000 0.851 9 R CB 1.239 31.603 30.300 0.107 0.000 1.161 9 R HN 0.359 nan 8.270 nan 0.000 0.446 10 S N 2.631 118.421 115.700 0.150 0.000 2.523 10 S HA 0.231 4.702 4.470 0.000 0.000 0.275 10 S C 0.048 174.685 174.600 0.061 0.000 1.281 10 S CA -0.536 57.750 58.200 0.144 0.000 1.050 10 S CB 0.616 63.939 63.200 0.204 0.000 0.937 10 S HN 0.350 nan 8.310 nan 0.000 0.492 11 R N 2.662 123.227 120.500 0.108 0.000 2.316 11 R HA 0.412 4.752 4.340 0.000 0.000 0.314 11 R C 0.217 176.535 176.300 0.030 0.000 1.069 11 R CA 0.032 56.185 56.100 0.089 0.000 0.959 11 R CB -0.076 30.288 30.300 0.106 0.000 0.987 11 R HN 0.643 nan 8.270 nan 0.000 0.446 12 I N -0.576 119.937 120.570 -0.095 0.000 3.239 12 I HA 0.568 4.738 4.170 0.000 0.000 0.314 12 I C -0.802 175.153 176.117 -0.270 0.000 1.126 12 I CA -1.440 59.718 61.300 -0.235 0.000 0.973 12 I CB 2.323 40.069 38.000 -0.423 0.000 1.252 12 I HN 0.424 nan 8.210 nan 0.000 0.463 13 N N 1.202 119.753 118.700 -0.247 0.000 2.653 13 N HA 0.579 5.319 4.740 0.000 0.000 0.294 13 N C 0.403 175.912 175.510 -0.001 0.000 1.305 13 N CA -0.360 52.518 53.050 -0.287 0.000 0.827 13 N CB 1.018 39.397 38.487 -0.180 0.000 1.415 13 N HN 0.787 nan 8.380 nan 0.000 0.546 14 A N -0.506 122.412 122.820 0.163 0.000 1.972 14 A HA 0.173 4.493 4.320 0.000 0.000 0.219 14 A C 1.280 178.947 177.584 0.139 0.000 1.169 14 A CA 1.333 53.559 52.037 0.314 0.000 0.635 14 A CB -1.562 17.610 19.000 0.287 0.000 0.810 14 A HN 0.810 nan 8.150 nan 0.000 0.446 18 A N 0.801 123.687 122.820 0.109 0.000 2.019 18 A HA -0.195 4.125 4.320 0.000 0.000 0.219 18 A C 1.873 179.505 177.584 0.079 0.000 1.164 18 A CA 1.852 53.934 52.037 0.075 0.000 0.644 18 A CB -0.436 18.592 19.000 0.047 0.000 0.805 18 A HN 0.666 nan 8.150 nan 0.000 0.449 19 Q N -2.607 117.271 119.800 0.130 0.000 2.403 19 Q HA 0.169 4.510 4.340 0.000 0.000 0.203 19 Q C 0.198 176.165 176.000 -0.055 0.000 0.932 19 Q CA 0.435 56.266 55.803 0.047 0.000 0.945 19 Q CB -0.176 28.581 28.738 0.032 0.000 1.045 19 Q HN 0.592 nan 8.270 nan 0.000 0.511 20 F N 1.071 121.024 119.950 0.004 0.000 2.764 20 F HA 0.321 4.848 4.527 0.001 0.000 0.310 20 F C -0.081 175.730 175.800 0.017 0.000 1.124 20 F CA -1.012 56.998 58.000 0.017 0.000 1.252 20 F CB 0.849 39.868 39.000 0.031 0.000 1.010 20 F HN -0.040 nan 8.300 nan 0.000 0.518 21 I N 1.562 122.198 120.570 0.110 0.000 2.906 21 I HA -0.163 4.007 4.170 0.000 0.000 0.301 21 I C 1.095 177.245 176.117 0.055 0.000 1.221 21 I CA 0.933 62.273 61.300 0.067 0.000 1.435 21 I CB -0.671 37.346 38.000 0.028 0.000 1.345 21 I HN 0.395 nan 8.210 nan 0.000 0.558 22 D N 3.006 123.440 120.400 0.057 0.000 3.077 22 D HA -0.195 4.446 4.640 0.000 0.000 0.212 22 D C 0.100 176.441 176.300 0.068 0.000 1.125 22 D CA 1.319 55.347 54.000 0.046 0.000 0.970 22 D CB -0.439 40.376 40.800 0.025 0.000 1.110 22 D HN 0.666 nan 8.370 nan 0.000 0.419 23 K N 0.009 120.479 120.400 0.117 0.000 2.156 23 K HA 0.588 4.909 4.320 0.000 0.000 0.250 23 K C -2.613 174.083 176.600 0.159 0.000 0.955 23 K CA -1.917 54.464 56.287 0.157 0.000 0.855 23 K CB 1.475 34.131 32.500 0.260 0.000 1.101 23 K HN -0.073 nan 8.250 nan 0.000 0.434 24 P HA 0.053 nan 4.420 nan 0.000 0.276 24 P C -1.074 176.309 177.300 0.138 0.000 1.235 24 P CA -0.438 62.733 63.100 0.119 0.000 0.772 24 P CB 0.841 32.602 31.700 0.103 0.000 0.871 25 V N 0.799 120.776 119.914 0.105 0.000 3.130 25 V HA 0.680 4.801 4.120 0.000 0.000 0.310 25 V C -1.239 174.915 176.094 0.099 0.000 1.158 25 V CA -1.037 61.311 62.300 0.080 0.000 1.029 25 V CB 2.059 33.904 31.823 0.037 0.000 1.057 25 V HN 0.654 nan 8.190 nan 0.000 0.436 26 C N 3.510 122.873 119.300 0.106 0.000 2.322 26 C HA 0.794 5.255 4.460 0.000 0.000 0.324 26 C C -0.933 174.159 174.990 0.170 0.000 1.249 26 C CA -0.498 58.603 59.018 0.139 0.000 1.453 26 C CB -0.114 27.711 27.740 0.141 0.000 2.145 26 C HN 0.911 nan 8.230 nan 0.000 0.466 27 F N 6.573 126.537 119.950 0.024 0.000 2.403 27 F HA 0.664 5.191 4.527 0.000 0.000 0.355 27 F C -0.464 175.319 175.800 -0.028 0.000 1.119 27 F CA -0.546 57.465 58.000 0.017 0.000 1.007 27 F CB 1.361 40.356 39.000 -0.008 0.000 1.194 27 F HN 0.409 nan 8.300 nan 0.000 0.443 28 V N 5.720 125.552 119.914 -0.136 0.000 2.427 28 V HA 0.908 5.028 4.120 0.000 0.000 0.286 28 V C 0.281 176.258 176.094 -0.195 0.000 1.034 28 V CA -0.120 62.015 62.300 -0.275 0.000 0.893 28 V CB 0.892 32.287 31.823 -0.713 0.000 0.982 28 V HN 0.993 nan 8.190 nan 0.000 0.452 29 G N 3.727 112.500 108.800 -0.045 0.000 2.559 29 G HA2 0.537 4.497 3.960 0.000 0.000 0.291 29 G HA3 0.537 4.497 3.960 0.000 0.000 0.291 29 G C -1.560 173.367 174.900 0.045 0.000 1.424 29 G CA -1.008 44.146 45.100 0.090 0.000 0.786 29 G HN 0.633 nan 8.290 nan 0.000 0.485 30 R N 0.568 121.116 120.500 0.079 0.000 2.297 30 R HA 0.405 4.746 4.340 0.000 0.000 0.308 30 R C 0.001 176.327 176.300 0.043 0.000 1.029 30 R CA -0.745 55.381 56.100 0.043 0.000 0.929 30 R CB 0.827 31.161 30.300 0.056 0.000 1.046 30 R HN 0.436 nan 8.270 nan 0.000 0.461 31 L N 5.075 126.290 121.223 -0.013 0.000 2.562 31 L HA 0.015 4.355 4.340 0.000 0.000 0.271 31 L C 0.159 177.029 176.870 -0.000 0.000 1.167 31 L CA 0.969 55.787 54.840 -0.036 0.000 0.917 31 L CB 0.770 42.742 42.059 -0.144 0.000 1.187 31 L HN 0.899 nan 8.230 nan 0.000 0.482 32 E N 4.486 124.706 120.200 0.034 0.000 2.290 32 E HA 0.135 4.485 4.350 0.000 0.000 0.199 32 E C 0.006 176.622 176.600 0.027 0.000 0.912 32 E CA 0.361 56.781 56.400 0.033 0.000 0.924 32 E CB 0.987 30.715 29.700 0.047 0.000 0.901 32 E HN 0.518 nan 8.360 nan 0.000 0.487 33 K N 0.381 120.807 120.400 0.044 0.000 2.572 33 K HA 0.385 4.705 4.320 0.000 0.000 0.263 33 K C -1.590 175.059 176.600 0.082 0.000 0.932 33 K CA -0.360 55.953 56.287 0.044 0.000 0.838 33 K CB 1.513 34.039 32.500 0.043 0.000 1.366 33 K HN -0.145 nan 8.250 nan 0.000 0.425 34 I N 3.281 123.887 120.570 0.059 0.000 2.377 34 I HA 0.230 4.400 4.170 0.000 0.000 0.293 34 I C 0.373 176.548 176.117 0.097 0.000 0.987 34 I CA -0.967 60.393 61.300 0.100 0.000 1.185 34 I CB 1.357 39.383 38.000 0.042 0.000 1.341 34 I HN 0.560 nan 8.210 nan 0.000 0.455 35 H N 7.893 126.988 119.070 0.043 0.000 2.897 35 H HA 0.077 4.633 4.556 0.000 0.000 0.347 35 H C -1.803 173.534 175.328 0.015 0.000 1.068 35 H CA -0.907 55.151 56.048 0.017 0.000 1.426 35 H CB 1.631 31.394 29.762 0.003 0.000 1.410 35 H HN 0.353 nan 8.280 nan 0.000 0.597 36 P HA -0.144 nan 4.420 nan 0.000 0.219 36 P C 1.352 178.621 177.300 -0.052 0.000 1.146 36 P CA 1.978 64.947 63.100 -0.218 0.000 0.808 36 P CB -0.008 31.513 31.700 -0.298 0.000 0.779 37 T N -5.137 109.477 114.554 0.100 0.000 3.085 37 T HA 0.148 4.498 4.350 0.000 0.000 0.263 37 T C 1.653 176.437 174.700 0.139 0.000 1.127 37 T CA 0.701 62.903 62.100 0.171 0.000 1.103 37 T CB -1.243 67.777 68.868 0.254 0.000 0.921 37 T HN 0.240 nan 8.240 nan 0.000 0.510 38 G N 1.057 109.948 108.800 0.152 0.000 2.166 38 G HA2 -0.280 3.681 3.960 0.000 0.000 0.260 38 G HA3 -0.280 3.681 3.960 0.000 0.000 0.260 38 G C 0.037 175.010 174.900 0.121 0.000 0.986 38 G CA 0.691 45.863 45.100 0.120 0.000 0.683 38 G HN 0.704 nan 8.290 nan 0.000 0.527 42 I N 3.449 124.122 120.570 0.171 0.000 2.354 42 I HA 0.517 4.687 4.170 0.000 0.000 0.292 42 I C -0.522 175.675 176.117 0.132 0.000 0.989 42 I CA -0.868 60.468 61.300 0.059 0.000 1.188 42 I CB 1.313 39.335 38.000 0.037 0.000 1.342 42 I HN 0.586 nan 8.210 nan 0.000 0.457 43 L N 5.190 126.456 121.223 0.073 0.000 2.334 43 L HA 0.500 4.841 4.340 0.000 0.000 0.276 43 L C 0.334 177.322 176.870 0.197 0.000 1.014 43 L CA -0.599 54.336 54.840 0.157 0.000 0.815 43 L CB 2.058 44.259 42.059 0.237 0.000 1.268 43 L HN 0.663 nan 8.230 nan 0.000 0.428 44 S N -0.615 115.202 115.700 0.194 0.000 2.462 44 S HA 0.462 4.932 4.470 0.000 0.000 0.294 44 S C -0.619 174.102 174.600 0.203 0.000 1.144 44 S CA -1.028 57.284 58.200 0.187 0.000 1.088 44 S CB 1.591 64.857 63.200 0.110 0.000 1.009 44 S HN 0.623 nan 8.310 nan 0.000 0.484 45 D N 1.958 122.472 120.400 0.191 0.000 2.440 45 D HA 0.330 4.970 4.640 0.000 0.000 0.269 45 D C 1.466 177.801 176.300 0.059 0.000 1.249 45 D CA -0.297 53.732 54.000 0.048 0.000 1.055 45 D CB -0.458 40.291 40.800 -0.085 0.000 1.104 45 D HN 0.554 nan 8.370 nan 0.000 0.561 46 G N -1.580 107.251 108.800 0.052 0.000 2.679 46 G HA2 -0.129 3.831 3.960 0.000 0.000 0.212 46 G HA3 -0.129 3.831 3.960 0.000 0.000 0.212 46 G C 0.645 175.568 174.900 0.039 0.000 1.137 46 G CA 0.474 45.615 45.100 0.068 0.000 0.787 46 G HN 0.700 nan 8.290 nan 0.000 0.534 47 E N -0.742 119.476 120.200 0.029 0.000 2.585 47 E HA 0.375 4.726 4.350 0.000 0.000 0.206 47 E C 1.179 177.800 176.600 0.036 0.000 1.007 47 E CA -0.110 56.305 56.400 0.025 0.000 1.028 47 E CB -0.005 29.702 29.700 0.013 0.000 1.087 47 E HN 0.200 nan 8.360 nan 0.000 0.455 48 G N 1.789 110.618 108.800 0.049 0.000 2.160 48 G HA2 -0.253 3.707 3.960 0.000 0.000 0.251 48 G HA3 -0.253 3.707 3.960 0.000 0.000 0.251 48 G C -0.146 174.791 174.900 0.062 0.000 1.008 48 G CA 0.182 45.314 45.100 0.054 0.000 0.724 48 G HN 0.129 nan 8.290 nan 0.000 0.514 49 K N 0.340 120.788 120.400 0.079 0.000 2.164 49 K HA 0.446 4.766 4.320 0.000 0.000 0.258 49 K C -0.043 176.644 176.600 0.144 0.000 0.951 49 K CA -0.950 55.392 56.287 0.092 0.000 0.844 49 K CB 1.058 33.608 32.500 0.082 0.000 1.099 49 K HN 0.156 nan 8.250 nan 0.000 0.435 50 N N 0.396 119.162 118.700 0.110 0.000 2.498 50 N HA 0.405 5.145 4.740 0.000 0.000 0.287 50 N C -0.067 175.474 175.510 0.053 0.000 1.097 50 N CA -0.254 52.854 53.050 0.096 0.000 0.973 50 N CB 1.654 40.166 38.487 0.042 0.000 1.153 50 N HN 0.666 nan 8.380 nan 0.000 0.472 51 G N -0.247 108.511 108.800 -0.071 0.000 2.495 51 G HA2 0.449 4.410 3.960 0.000 0.000 0.318 51 G HA3 0.449 4.410 3.960 0.000 0.000 0.318 51 G C -0.746 173.934 174.900 -0.367 0.000 1.257 51 G CA -0.369 44.519 45.100 -0.354 0.000 0.962 51 G HN 0.316 nan 8.290 nan 0.000 0.483 52 T N 3.007 117.380 114.554 -0.302 0.000 2.767 52 T HA 0.398 4.748 4.350 0.000 0.000 0.288 52 T C 0.160 174.636 174.700 -0.374 0.000 0.963 52 T CA -0.185 61.748 62.100 -0.277 0.000 1.019 52 T CB 0.733 69.489 68.868 -0.186 0.000 0.923 52 T HN 0.233 nan 8.240 nan 0.000 0.468 53 I N 3.667 123.936 120.570 -0.503 0.000 2.330 53 I HA 0.339 4.509 4.170 0.000 0.000 0.289 53 I C 0.472 176.234 176.117 -0.590 0.000 1.001 53 I CA -0.664 60.250 61.300 -0.642 0.000 1.193 53 I CB 1.066 38.418 38.000 -1.079 0.000 1.345 53 I HN 0.623 nan 8.210 nan 0.000 0.461 54 E N 6.258 126.235 120.200 -0.372 0.000 2.197 54 E HA 0.570 4.920 4.350 0.000 0.000 0.281 54 E C -0.577 175.896 176.600 -0.212 0.000 0.995 54 E CA -0.493 55.746 56.400 -0.267 0.000 0.808 54 E CB 1.997 31.586 29.700 -0.185 0.000 1.093 54 E HN 0.437 nan 8.360 nan 0.000 0.394 58 P HA 0.130 nan 4.420 nan 0.000 0.269 58 P C 0.163 177.528 177.300 0.108 0.000 1.209 58 P CA -0.214 62.935 63.100 0.081 0.000 0.776 58 P CB 0.455 32.192 31.700 0.062 0.000 0.876 59 L N 2.358 123.653 121.223 0.120 0.000 2.529 59 L HA -0.077 4.263 4.340 0.000 0.000 0.287 59 L C 1.326 178.251 176.870 0.092 0.000 1.241 59 L CA 0.568 55.484 54.840 0.127 0.000 0.857 59 L CB 0.082 42.186 42.059 0.075 0.000 1.113 59 L HN 0.428 nan 8.230 nan 0.000 0.504 60 D N 0.671 121.129 120.400 0.096 0.000 2.259 60 D HA 0.053 4.693 4.640 0.000 0.000 0.216 60 D C 0.344 176.671 176.300 0.044 0.000 0.961 60 D CA 0.987 55.023 54.000 0.061 0.000 0.878 60 D CB 0.443 41.276 40.800 0.055 0.000 1.009 60 D HN 0.559 nan 8.370 nan 0.000 0.490 61 E N 0.313 120.542 120.200 0.048 0.000 2.320 61 E HA 0.262 4.613 4.350 0.000 0.000 0.264 61 E C -0.438 176.166 176.600 0.006 0.000 0.923 61 E CA -0.744 55.671 56.400 0.025 0.000 0.796 61 E CB 2.153 31.868 29.700 0.025 0.000 1.262 61 E HN -0.086 nan 8.360 nan 0.000 0.428 62 E N 1.827 122.019 120.200 -0.013 0.000 2.415 62 E HA 0.103 4.453 4.350 0.000 0.000 0.262 62 E C -0.596 175.962 176.600 -0.069 0.000 1.038 62 E CA 0.004 56.377 56.400 -0.044 0.000 0.921 62 E CB 0.491 30.168 29.700 -0.037 0.000 0.950 62 E HN 0.369 nan 8.360 nan 0.000 0.438 63 I N 0.011 120.493 120.570 -0.147 0.000 2.740 63 I HA 0.647 4.818 4.170 0.000 0.000 0.303 63 I C -0.564 175.439 176.117 -0.189 0.000 1.044 63 I CA -0.721 60.467 61.300 -0.187 0.000 1.064 63 I CB 2.163 39.948 38.000 -0.359 0.000 1.249 63 I HN 0.474 nan 8.210 nan 0.000 0.433 64 S N 2.071 117.684 115.700 -0.144 0.000 2.615 64 S HA 0.923 5.393 4.470 0.000 0.000 0.269 64 S C -0.001 174.550 174.600 -0.082 0.000 1.161 64 S CA -0.232 57.904 58.200 -0.105 0.000 0.817 64 S CB 0.976 64.141 63.200 -0.060 0.000 1.131 64 S HN 2.194 nan 8.310 nan 0.000 0.467 65 G N 0.729 109.498 108.800 -0.052 0.000 2.528 65 G HA2 -0.138 3.823 3.960 0.000 0.000 0.262 65 G HA3 -0.138 3.823 3.960 0.000 0.000 0.262 65 G C -0.669 174.202 174.900 -0.048 0.000 1.200 65 G CA -0.076 45.010 45.100 -0.023 0.000 0.951 65 G HN 1.140 nan 8.290 nan 0.000 0.566 66 I N 1.297 121.836 120.570 -0.052 0.000 2.371 66 I HA 0.511 4.681 4.170 0.000 0.000 0.290 66 I C 0.659 176.600 176.117 -0.294 0.000 1.028 66 I CA -0.332 60.874 61.300 -0.156 0.000 1.345 66 I CB 0.600 38.496 38.000 -0.172 0.000 1.407 66 I HN 0.408 nan 8.210 nan 0.000 0.501 67 V N 6.085 125.802 119.914 -0.329 0.000 2.656 67 V HA 0.355 4.475 4.120 0.000 0.000 0.307 67 V C -0.015 175.850 176.094 -0.382 0.000 1.051 67 V CA -0.842 61.281 62.300 -0.294 0.000 0.893 67 V CB 2.383 34.109 31.823 -0.162 0.000 0.999 67 V HN 0.736 nan 8.190 nan 0.000 0.426 68 E N 3.273 123.238 120.200 -0.391 0.000 2.113 68 E HA 0.601 4.952 4.350 0.000 0.000 0.273 68 E C -1.593 175.034 176.600 0.043 0.000 0.924 68 E CA -0.384 55.860 56.400 -0.260 0.000 0.764 68 E CB 1.811 31.341 29.700 -0.283 0.000 1.104 68 E HN 0.480 nan 8.360 nan 0.000 0.406 69 V N 5.084 125.070 119.914 0.121 0.000 2.435 69 V HA 0.331 4.451 4.120 0.000 0.000 0.290 69 V C -0.292 175.889 176.094 0.145 0.000 1.030 69 V CA -0.747 61.659 62.300 0.177 0.000 0.881 69 V CB 1.784 33.697 31.823 0.151 0.000 0.983 69 V HN 0.531 nan 8.190 nan 0.000 0.445 70 V N 4.025 124.017 119.914 0.130 0.000 2.513 70 V HA 1.001 5.121 4.120 0.000 0.000 0.299 70 V C 0.553 176.695 176.094 0.080 0.000 1.035 70 V CA 0.392 62.754 62.300 0.103 0.000 0.889 70 V CB 1.318 33.196 31.823 0.091 0.000 0.988 70 V HN 1.115 nan 8.190 nan 0.000 0.440 71 G N 3.998 112.837 108.800 0.066 0.000 2.490 71 G HA2 0.528 4.488 3.960 0.000 0.000 0.308 71 G HA3 0.528 4.488 3.960 0.000 0.000 0.308 71 G C -1.698 173.229 174.900 0.044 0.000 1.286 71 G CA -0.880 44.245 45.100 0.041 0.000 0.825 71 G HN 0.622 nan 8.290 nan 0.000 0.479 72 R N -0.232 120.286 120.500 0.029 0.000 2.514 72 R HA 0.635 4.976 4.340 0.000 0.000 0.301 72 R C -0.618 175.698 176.300 0.026 0.000 0.962 72 R CA -0.525 55.599 56.100 0.040 0.000 0.882 72 R CB 1.882 32.203 30.300 0.035 0.000 1.143 72 R HN 0.346 nan 8.270 nan 0.000 0.452 73 V N 4.007 123.951 119.914 0.051 0.000 2.572 73 V HA 0.078 4.198 4.120 0.000 0.000 0.291 73 V C 0.871 176.978 176.094 0.022 0.000 1.039 73 V CA -0.094 62.229 62.300 0.039 0.000 1.055 73 V CB 1.077 32.955 31.823 0.092 0.000 0.969 73 V HN 0.978 nan 8.190 nan 0.000 0.482 74 T N 2.379 116.929 114.554 -0.005 0.000 2.847 74 T HA 0.504 4.854 4.350 0.000 0.000 0.279 74 T C 1.355 176.052 174.700 -0.004 0.000 0.984 74 T CA -0.072 62.021 62.100 -0.011 0.000 0.988 74 T CB 1.438 70.286 68.868 -0.033 0.000 1.040 74 T HN 0.765 nan 8.240 nan 0.000 0.528 75 A N 0.428 123.244 122.820 -0.007 0.000 2.076 75 A HA -0.041 4.280 4.320 0.000 0.000 0.220 75 A C 2.080 179.658 177.584 -0.009 0.000 1.160 75 A CA 1.008 53.042 52.037 -0.005 0.000 0.653 75 A CB -0.639 18.356 19.000 -0.008 0.000 0.801 75 A HN 0.707 nan 8.150 nan 0.000 0.455 76 K N -1.165 119.224 120.400 -0.019 0.000 2.458 76 K HA 0.342 4.662 4.320 0.000 0.000 0.194 76 K C 0.771 177.357 176.600 -0.023 0.000 1.024 76 K CA 0.632 56.905 56.287 -0.024 0.000 1.108 76 K CB -0.295 32.183 32.500 -0.036 0.000 0.846 76 K HN 0.801 nan 8.250 nan 0.000 0.518 77 A N 1.544 124.356 122.820 -0.014 0.000 2.872 77 A HA -0.182 4.138 4.320 0.000 0.000 0.273 77 A C 0.632 178.191 177.584 -0.042 0.000 1.442 77 A CA 1.394 53.426 52.037 -0.007 0.000 0.801 77 A CB -2.501 16.503 19.000 0.007 0.000 1.031 77 A HN 0.469 nan 8.150 nan 0.000 0.582 78 T N -2.394 112.121 114.554 -0.066 0.000 2.937 78 T HA 0.805 5.155 4.350 0.000 0.000 0.283 78 T C 0.060 174.689 174.700 -0.118 0.000 1.012 78 T CA -0.559 61.469 62.100 -0.119 0.000 0.997 78 T CB 1.631 70.421 68.868 -0.131 0.000 1.136 78 T HN 0.684 nan 8.240 nan 0.000 0.551 79 I N 1.487 121.951 120.570 -0.176 0.000 2.339 79 I HA 0.319 4.489 4.170 0.000 0.000 0.290 79 I C -0.723 175.310 176.117 -0.141 0.000 0.994 79 I CA -1.104 60.111 61.300 -0.142 0.000 1.191 79 I CB 1.670 39.565 38.000 -0.175 0.000 1.343 79 I HN 0.451 nan 8.210 nan 0.000 0.458 80 L N 8.021 129.193 121.223 -0.085 0.000 2.342 80 L HA 0.255 4.596 4.340 0.000 0.000 0.285 80 L C -0.033 176.808 176.870 -0.047 0.000 1.095 80 L CA 0.049 54.845 54.840 -0.073 0.000 0.843 80 L CB 0.513 42.546 42.059 -0.044 0.000 1.201 80 L HN 0.740 nan 8.230 nan 0.000 0.445 81 C N 4.291 123.555 119.300 -0.059 0.000 2.585 81 C HA 0.375 4.835 4.460 0.000 0.000 0.406 81 C C 1.868 176.885 174.990 0.044 0.000 1.312 81 C CA 0.309 59.326 59.018 -0.002 0.000 1.924 81 C CB -0.249 27.490 27.740 -0.001 0.000 2.578 81 C HN 1.010 nan 8.230 nan 0.000 0.580 82 T N 1.561 116.149 114.554 0.057 0.000 3.040 82 T HA 0.259 4.609 4.350 0.000 0.000 0.252 82 T C 0.421 175.157 174.700 0.060 0.000 1.064 82 T CA 0.632 62.764 62.100 0.053 0.000 1.110 82 T CB -0.187 68.704 68.868 0.039 0.000 0.921 82 T HN 1.133 nan 8.240 nan 0.000 0.480 83 S N 0.333 116.086 115.700 0.089 0.000 2.552 83 S HA 0.650 5.120 4.470 0.000 0.000 0.272 83 S C -1.639 173.055 174.600 0.156 0.000 1.150 83 S CA -1.244 56.987 58.200 0.052 0.000 0.849 83 S CB 1.428 64.625 63.200 -0.005 0.000 1.113 83 S HN 0.693 nan 8.310 nan 0.000 0.458 84 Y N -1.094 119.249 120.300 0.071 0.000 2.562 84 Y HA 0.893 5.443 4.550 0.001 0.000 0.345 84 Y C -1.373 174.554 175.900 0.045 0.000 1.045 84 Y CA -1.412 56.733 58.100 0.075 0.000 1.028 84 Y CB 1.191 39.737 38.460 0.144 0.000 1.297 84 Y HN 0.853 nan 8.280 nan 0.000 0.463 85 V N 2.693 122.718 119.914 0.185 0.000 2.841 85 V HA 0.389 4.509 4.120 0.000 0.000 0.310 85 V C -1.117 175.061 176.094 0.141 0.000 1.090 85 V CA -0.621 61.754 62.300 0.125 0.000 0.930 85 V CB 2.220 34.103 31.823 0.100 0.000 1.014 85 V HN 0.972 nan 8.190 nan 0.000 0.425 86 Q N 3.881 123.756 119.800 0.125 0.000 2.304 86 Q HA 0.328 4.669 4.340 0.000 0.000 0.260 86 Q C -1.125 174.987 176.000 0.186 0.000 0.965 86 Q CA -0.262 55.588 55.803 0.078 0.000 0.898 86 Q CB 1.055 29.823 28.738 0.051 0.000 1.196 86 Q HN 0.618 nan 8.270 nan 0.000 0.402 87 F N 2.780 122.656 119.950 -0.123 0.000 2.456 87 F HA 0.086 4.613 4.527 -0.000 0.000 0.358 87 F C 0.581 176.323 175.800 -0.096 0.000 1.095 87 F CA -0.982 56.916 58.000 -0.172 0.000 1.216 87 F CB 0.455 39.233 39.000 -0.369 0.000 1.125 87 F HN 0.334 nan 8.300 nan 0.000 0.549 88 K N 1.858 122.284 120.400 0.044 0.000 2.368 88 K HA 0.231 4.552 4.320 0.000 0.000 0.282 88 K C -0.265 176.371 176.600 0.060 0.000 1.035 88 K CA 0.133 56.441 56.287 0.034 0.000 0.973 88 K CB 0.660 33.162 32.500 0.003 0.000 0.957 88 K HN 0.687 nan 8.250 nan 0.000 0.474 89 E N 1.591 121.838 120.200 0.078 0.000 2.921 89 E HA -0.053 4.298 4.350 0.000 0.000 0.203 89 E C -0.296 176.351 176.600 0.079 0.000 0.975 89 E CA -0.008 56.458 56.400 0.109 0.000 1.225 89 E CB 0.465 30.238 29.700 0.121 0.000 1.048 89 E HN 0.884 nan 8.360 nan 0.000 0.477 90 D N -0.134 120.300 120.400 0.056 0.000 2.183 90 D HA -0.070 4.570 4.640 0.000 0.000 0.203 90 D C 1.511 177.811 176.300 0.001 0.000 0.969 90 D CA 0.921 54.937 54.000 0.026 0.000 0.842 90 D CB 0.047 40.859 40.800 0.019 0.000 0.957 90 D HN -0.106 nan 8.370 nan 0.000 0.484 91 S N -0.999 114.716 115.700 0.026 0.000 2.404 91 S HA 0.064 4.534 4.470 0.000 0.000 0.223 91 S C -0.105 174.281 174.600 -0.356 0.000 1.040 91 S CA 0.357 58.502 58.200 -0.091 0.000 0.957 91 S CB -0.094 63.175 63.200 0.115 0.000 0.826 91 S HN 0.421 nan 8.310 nan 0.000 0.491 92 H N -0.150 118.944 119.070 0.041 0.000 2.865 92 H HA 0.465 5.021 4.556 0.000 0.000 0.362 92 H C -3.040 172.336 175.328 0.080 0.000 1.114 92 H CA -1.868 54.210 56.048 0.050 0.000 1.208 92 H CB 0.784 30.575 29.762 0.047 0.000 1.727 92 H HN -0.004 nan 8.280 nan 0.000 0.534 93 P HA 0.039 nan 4.420 nan 0.000 0.276 93 P C -0.635 176.792 177.300 0.211 0.000 1.230 93 P CA -0.324 62.875 63.100 0.164 0.000 0.776 93 P CB 0.396 32.157 31.700 0.101 0.000 0.888 94 F N 2.869 122.875 119.950 0.093 0.000 2.456 94 F HA 0.139 4.667 4.527 0.001 0.000 0.358 94 F C 0.650 176.501 175.800 0.084 0.000 1.095 94 F CA -0.225 57.834 58.000 0.099 0.000 1.216 94 F CB 0.315 39.399 39.000 0.141 0.000 1.125 94 F HN 0.198 nan 8.300 nan 0.000 0.549 95 D N 6.470 126.534 120.400 -0.561 0.000 2.441 95 D HA 0.047 4.687 4.640 0.000 0.000 0.221 95 D C 0.813 176.819 176.300 -0.490 0.000 1.156 95 D CA -0.098 53.675 54.000 -0.378 0.000 0.896 95 D CB 0.650 41.292 40.800 -0.263 0.000 1.028 95 D HN 0.645 nan 8.370 nan 0.000 0.509 96 L N 4.113 125.243 121.223 -0.155 0.000 2.156 96 L HA 0.152 4.493 4.340 0.000 0.000 0.208 96 L C 2.097 179.007 176.870 0.067 0.000 1.095 96 L CA 1.707 56.583 54.840 0.059 0.000 0.770 96 L CB -0.437 41.724 42.059 0.170 0.000 0.914 96 L HN 0.502 nan 8.230 nan 0.000 0.439 97 G N -0.576 108.226 108.800 0.003 0.000 2.402 97 G HA2 -0.263 3.697 3.960 0.000 0.000 0.216 97 G HA3 -0.263 3.697 3.960 0.000 0.000 0.216 97 G C 1.554 176.443 174.900 -0.019 0.000 1.162 97 G CA 0.872 45.974 45.100 0.002 0.000 0.777 97 G HN 0.394 nan 8.290 nan 0.000 0.539 98 L N -0.501 120.688 121.223 -0.057 0.000 2.017 98 L HA -0.001 4.339 4.340 0.000 0.000 0.208 98 L C 2.510 179.352 176.870 -0.047 0.000 1.073 98 L CA 1.834 56.634 54.840 -0.068 0.000 0.745 98 L CB -0.789 41.206 42.059 -0.106 0.000 0.894 98 L HN 0.327 nan 8.230 nan 0.000 0.432 99 Y N 0.580 120.794 120.300 -0.144 0.000 2.114 99 Y HA -0.356 4.194 4.550 0.001 0.000 0.282 99 Y C 2.556 178.446 175.900 -0.017 0.000 1.165 99 Y CA 2.285 60.365 58.100 -0.033 0.000 1.148 99 Y CB -0.568 37.958 38.460 0.110 0.000 0.972 99 Y HN 0.502 nan 8.280 nan 0.000 0.504 100 N N -0.039 118.642 118.700 -0.032 0.000 2.205 100 N HA -0.189 4.551 4.740 0.000 0.000 0.186 100 N C 1.633 177.048 175.510 -0.159 0.000 1.015 100 N CA 1.591 54.569 53.050 -0.121 0.000 0.862 100 N CB -0.168 38.309 38.487 -0.016 0.000 0.986 100 N HN 0.359 nan 8.380 nan 0.000 0.429 101 E N 0.174 120.305 120.200 -0.114 0.000 2.077 101 E HA -0.113 4.237 4.350 0.000 0.000 0.193 101 E C 1.933 178.457 176.600 -0.127 0.000 0.989 101 E CA 1.091 57.437 56.400 -0.090 0.000 0.800 101 E CB -0.621 29.045 29.700 -0.057 0.000 0.746 101 E HN 0.512 nan 8.360 nan 0.000 0.452 102 A N 0.996 123.695 122.820 -0.201 0.000 1.933 102 A HA -0.136 4.185 4.320 0.000 0.000 0.218 102 A C 2.620 180.021 177.584 -0.305 0.000 1.175 102 A CA 1.396 53.289 52.037 -0.241 0.000 0.628 102 A CB -0.637 18.209 19.000 -0.257 0.000 0.814 102 A HN 0.137 nan 8.150 nan 0.000 0.444 103 V N 0.247 119.917 119.914 -0.408 0.000 2.343 103 V HA -0.289 3.831 4.120 0.000 0.000 0.247 103 V C 2.455 178.517 176.094 -0.053 0.000 1.051 103 V CA 2.367 64.503 62.300 -0.274 0.000 1.036 103 V CB -0.658 30.980 31.823 -0.308 0.000 0.654 103 V HN 0.553 nan 8.190 nan 0.000 0.451 104 K N -0.262 120.099 120.400 -0.065 0.000 2.057 104 K HA -0.111 4.209 4.320 0.000 0.000 0.207 104 K C 2.053 178.673 176.600 0.033 0.000 1.049 104 K CA 1.598 57.887 56.287 0.003 0.000 0.931 104 K CB -0.317 32.173 32.500 -0.017 0.000 0.714 104 K HN 0.399 nan 8.250 nan 0.000 0.440 105 I N 1.067 121.649 120.570 0.020 0.000 2.252 105 I HA -0.272 3.899 4.170 0.000 0.000 0.245 105 I C 2.267 178.458 176.117 0.123 0.000 1.102 105 I CA 1.092 62.467 61.300 0.125 0.000 1.385 105 I CB -0.248 37.815 38.000 0.105 0.000 1.064 105 I HN 0.111 nan 8.210 nan 0.000 0.414 106 I N 0.215 120.734 120.570 -0.085 0.000 2.151 106 I HA -0.376 3.795 4.170 0.000 0.000 0.243 106 I C 2.446 178.443 176.117 -0.199 0.000 1.080 106 I CA 1.561 62.713 61.300 -0.247 0.000 1.339 106 I CB -0.524 37.158 38.000 -0.530 0.000 1.039 106 I HN 0.353 nan 8.210 nan 0.000 0.409 107 H N -0.464 118.603 119.070 -0.006 0.000 2.535 107 H HA -0.033 4.523 4.556 0.000 0.000 0.273 107 H C 1.383 176.680 175.328 -0.051 0.000 0.983 107 H CA 0.750 56.804 56.048 0.009 0.000 1.238 107 H CB 0.043 29.818 29.762 0.021 0.000 1.412 107 H HN 0.345 nan 8.280 nan 0.000 0.562 108 D N 0.126 120.506 120.400 -0.034 0.000 2.194 108 D HA -0.046 4.594 4.640 0.000 0.000 0.204 108 D C 0.008 175.946 176.300 -0.603 0.000 0.964 108 D CA 0.775 54.577 54.000 -0.331 0.000 0.846 108 D CB 0.049 40.588 40.800 -0.436 0.000 0.962 108 D HN 0.202 nan 8.370 nan 0.000 0.490 109 F N -0.084 119.891 119.950 0.042 0.000 2.542 109 F HA 0.277 4.804 4.527 0.000 0.000 0.323 109 F C -1.661 174.141 175.800 0.002 0.000 1.411 109 F CA -1.868 56.161 58.000 0.049 0.000 1.124 109 F CB 1.482 40.612 39.000 0.216 0.000 1.331 109 F HN -0.161 nan 8.300 nan 0.000 0.560 110 P HA -0.258 nan 4.420 nan 0.000 0.217 110 P C 1.653 178.948 177.300 -0.007 0.000 1.148 110 P CA 1.449 64.572 63.100 0.039 0.000 0.828 110 P CB 0.132 31.836 31.700 0.008 0.000 0.783 111 Q N -0.937 118.769 119.800 -0.157 0.000 2.364 111 Q HA -0.118 4.222 4.340 0.000 0.000 0.209 111 Q C 0.885 176.693 176.000 -0.319 0.000 0.977 111 Q CA 1.461 57.069 55.803 -0.325 0.000 0.885 111 Q CB -0.870 27.536 28.738 -0.553 0.000 0.941 111 Q HN 0.261 nan 8.270 nan 0.000 0.464 112 F N -1.244 118.794 119.950 0.147 0.000 2.682 112 F HA 0.304 4.831 4.527 0.000 0.000 0.308 112 F C -0.163 175.734 175.800 0.163 0.000 1.093 112 F CA -0.715 57.355 58.000 0.117 0.000 1.244 112 F CB 0.367 39.418 39.000 0.085 0.000 1.052 112 F HN -0.019 nan 8.300 nan 0.000 0.573 113 Y N 1.616 122.002 120.300 0.144 0.000 2.516 113 Y HA 0.427 4.978 4.550 0.000 0.000 0.329 113 Y C -2.926 172.992 175.900 0.030 0.000 1.095 113 Y CA -2.818 55.328 58.100 0.077 0.000 1.213 113 Y CB 0.630 39.122 38.460 0.054 0.000 1.109 113 Y HN -0.142 nan 8.280 nan 0.000 0.630 114 P HA 0.130 nan 4.420 nan 0.000 0.275 114 P C -0.841 176.451 177.300 -0.013 0.000 1.227 114 P CA -0.305 62.793 63.100 -0.004 0.000 0.781 114 P CB 1.182 32.869 31.700 -0.023 0.000 0.906 115 L N 3.639 124.887 121.223 0.041 0.000 2.302 115 L HA 0.553 4.893 4.340 0.000 0.000 0.285 115 L C 0.626 177.518 176.870 0.037 0.000 1.090 115 L CA 0.866 55.742 54.840 0.060 0.000 0.866 115 L CB -0.934 41.190 42.059 0.109 0.000 1.244 115 L HN 0.747 nan 8.230 nan 0.000 0.435 116 G N 0.000 108.810 108.800 0.016 0.000 5.446 116 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 116 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 116 G CA 0.000 45.108 45.100 0.013 0.000 0.502 116 G HN 0.000 nan 8.290 nan 0.000 0.925