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 1xb9_1_G DATA FIRST_RESID 15 DATA SEQUENCE SQNFLFGCEL KADKKEYSFK VXXDENEHQL SLRTVSLGAS AKDELHVVEA DATA SEQUENCE EGINYEGKTI KIALASLKPS VQPTVSLGGF EITPPVILRL KSGSGPVYVS DATA SEQUENCE GQHLVAL 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 15 S HA 0.000 nan 4.470 nan 0.000 0.327 15 S C 0.000 174.592 174.600 -0.014 0.000 1.055 15 S CA 0.000 58.202 58.200 0.004 0.000 1.107 15 S CB 0.000 63.204 63.200 0.007 0.000 0.593 16 Q N 2.480 122.281 119.800 0.003 0.000 2.230 16 Q HA 0.502 4.841 4.340 -0.000 0.000 0.253 16 Q C -0.621 175.334 176.000 -0.074 0.000 0.919 16 Q CA -0.889 54.864 55.803 -0.083 0.000 0.908 16 Q CB 1.219 29.951 28.738 -0.009 0.000 1.245 16 Q HN 0.494 nan 8.270 nan 0.000 0.437 17 N N 2.070 120.607 118.700 -0.272 0.000 2.524 17 N HA 0.336 5.076 4.740 -0.000 0.000 0.261 17 N C -1.938 173.363 175.510 -0.349 0.000 0.998 17 N CA -0.266 52.695 53.050 -0.149 0.000 0.915 17 N CB 0.523 38.956 38.487 -0.090 0.000 1.187 17 N HN 0.318 nan 8.380 nan 0.000 0.507 18 F N 1.475 121.483 119.950 0.097 0.000 2.523 18 F HA 0.515 5.042 4.527 -0.000 0.000 0.329 18 F C 0.761 176.652 175.800 0.152 0.000 1.061 18 F CA -0.964 57.095 58.000 0.098 0.000 0.967 18 F CB 1.067 40.109 39.000 0.070 0.000 1.218 18 F HN 0.053 nan 8.300 nan 0.000 0.480 19 L N 1.907 123.327 121.223 0.329 0.000 2.426 19 L HA 0.220 4.560 4.340 -0.000 0.000 0.271 19 L C -0.701 176.362 176.870 0.322 0.000 1.169 19 L CA -0.055 54.928 54.840 0.239 0.000 0.836 19 L CB 0.843 42.983 42.059 0.137 0.000 1.112 19 L HN 0.548 nan 8.230 nan 0.000 0.465 20 F N 1.578 121.593 119.950 0.109 0.000 2.577 20 F HA 0.812 5.339 4.527 -0.000 0.000 0.318 20 F C -0.064 175.733 175.800 -0.005 0.000 1.065 20 F CA -0.456 57.586 58.000 0.070 0.000 0.929 20 F CB 2.165 41.186 39.000 0.035 0.000 1.237 20 F HN 0.388 nan 8.300 nan 0.000 0.468 21 G N 1.235 109.143 108.800 -1.485 0.000 2.601 21 G HA2 0.594 4.554 3.960 -0.000 0.000 0.291 21 G HA3 0.594 4.554 3.960 -0.000 0.000 0.291 21 G C -1.968 172.237 174.900 -1.159 0.000 1.456 21 G CA -0.302 44.072 45.100 -1.211 0.000 0.804 21 G HN 1.535 nan 8.290 nan 0.000 0.499 22 C N -0.962 117.903 119.300 -0.724 0.000 3.312 22 C HA 0.882 5.342 4.460 -0.000 0.000 0.332 22 C C -1.082 173.750 174.990 -0.264 0.000 1.340 22 C CA -0.983 57.715 59.018 -0.533 0.000 1.265 22 C CB 1.332 28.561 27.740 -0.852 0.000 1.563 22 C HN 1.113 nan 8.230 nan 0.000 0.471 23 E N 0.927 121.002 120.200 -0.208 0.000 2.210 23 E HA 0.785 5.135 4.350 -0.000 0.000 0.266 23 E C -1.547 174.939 176.600 -0.189 0.000 0.883 23 E CA -0.586 55.635 56.400 -0.299 0.000 0.761 23 E CB 1.438 30.966 29.700 -0.286 0.000 1.156 23 E HN 0.726 nan 8.360 nan 0.000 0.412 24 L N 4.140 125.235 121.223 -0.212 0.000 2.354 24 L HA 0.649 4.989 4.340 -0.000 0.000 0.269 24 L C -0.449 176.355 176.870 -0.109 0.000 1.005 24 L CA -0.856 53.926 54.840 -0.097 0.000 0.819 24 L CB 1.752 43.789 42.059 -0.037 0.000 1.311 24 L HN 0.559 nan 8.230 nan 0.000 0.423 25 K N 0.645 121.018 120.400 -0.046 0.000 2.607 25 K HA 0.591 4.911 4.320 -0.000 0.000 0.287 25 K C 0.139 176.739 176.600 -0.000 0.000 0.996 25 K CA -0.431 55.841 56.287 -0.025 0.000 0.876 25 K CB 1.631 34.102 32.500 -0.047 0.000 1.496 25 K HN 0.409 nan 8.250 nan 0.000 0.415 26 A N 1.019 123.844 122.820 0.009 0.000 2.009 26 A HA -0.256 4.064 4.320 -0.000 0.000 0.222 26 A C 1.307 178.892 177.584 0.002 0.000 1.175 26 A CA 2.403 54.443 52.037 0.004 0.000 0.651 26 A CB -0.919 18.082 19.000 0.002 0.000 0.815 26 A HN 0.885 nan 8.150 nan 0.000 0.459 27 D N -3.196 117.205 120.400 0.002 0.000 2.402 27 D HA 0.151 4.790 4.640 -0.000 0.000 0.216 27 D C 0.283 176.586 176.300 0.004 0.000 1.128 27 D CA 0.141 54.143 54.000 0.003 0.000 0.833 27 D CB 0.346 41.148 40.800 0.003 0.000 0.971 27 D HN 0.098 nan 8.370 nan 0.000 0.503 28 K N 1.344 121.747 120.400 0.005 0.000 2.987 28 K HA 0.176 4.496 4.320 -0.000 0.000 0.224 28 K C 0.241 176.851 176.600 0.016 0.000 1.209 28 K CA -0.166 56.128 56.287 0.012 0.000 0.971 28 K CB 0.428 32.935 32.500 0.012 0.000 1.252 28 K HN -0.147 nan 8.250 nan 0.000 0.580 29 K N 0.255 120.665 120.400 0.017 0.000 2.288 29 K HA 0.033 4.353 4.320 -0.000 0.000 0.201 29 K C -0.014 176.608 176.600 0.037 0.000 1.048 29 K CA 0.824 57.123 56.287 0.021 0.000 0.956 29 K CB 0.443 32.952 32.500 0.014 0.000 0.746 29 K HN 0.375 nan 8.250 nan 0.000 0.461 30 E N -0.407 119.823 120.200 0.051 0.000 2.288 30 E HA 0.264 4.614 4.350 -0.000 0.000 0.268 30 E C -1.783 174.896 176.600 0.132 0.000 0.885 30 E CA -0.867 55.577 56.400 0.072 0.000 0.767 30 E CB 1.970 31.689 29.700 0.033 0.000 1.220 30 E HN -0.065 nan 8.360 nan 0.000 0.427 31 Y N 0.889 121.216 120.300 0.046 0.000 2.373 31 Y HA 0.295 4.845 4.550 -0.000 0.000 0.336 31 Y C -1.025 174.935 175.900 0.099 0.000 0.979 31 Y CA -0.607 57.541 58.100 0.080 0.000 1.080 31 Y CB 1.880 40.410 38.460 0.118 0.000 1.190 31 Y HN 0.402 nan 8.280 nan 0.000 0.446 32 S N 7.345 122.702 115.700 -0.572 0.000 2.448 32 S HA 0.406 4.876 4.470 -0.000 0.000 0.320 32 S C -1.343 173.041 174.600 -0.360 0.000 1.071 32 S CA -0.442 57.567 58.200 -0.318 0.000 1.113 32 S CB -0.149 62.925 63.200 -0.211 0.000 0.972 32 S HN 0.545 nan 8.310 nan 0.000 0.465 33 F N 5.320 125.171 119.950 -0.165 0.000 2.371 33 F HA 0.588 5.115 4.527 -0.000 0.000 0.363 33 F C 0.001 175.738 175.800 -0.105 0.000 1.122 33 F CA -0.306 57.659 58.000 -0.058 0.000 1.129 33 F CB 0.529 39.527 39.000 -0.003 0.000 1.173 33 F HN 0.542 nan 8.300 nan 0.000 0.489 34 K N 4.755 124.792 120.400 -0.606 0.000 2.371 34 K HA 0.684 5.004 4.320 -0.000 0.000 0.251 34 K C -1.496 174.712 176.600 -0.654 0.000 0.934 34 K CA -0.870 55.127 56.287 -0.484 0.000 0.798 34 K CB 2.714 35.046 32.500 -0.280 0.000 1.204 34 K HN 0.471 nan 8.250 nan 0.000 0.427 39 E N 0.146 120.399 120.200 0.087 0.000 2.045 39 E HA 0.064 4.414 4.350 -0.000 0.000 0.190 39 E C 0.792 177.436 176.600 0.073 0.000 0.968 39 E CA 0.613 57.051 56.400 0.065 0.000 0.813 39 E CB -0.533 29.192 29.700 0.042 0.000 0.780 39 E HN 0.433 nan 8.360 nan 0.000 0.455 40 N N 1.414 120.148 118.700 0.058 0.000 2.344 40 N HA 0.061 4.801 4.740 -0.000 0.000 0.236 40 N C -0.388 175.112 175.510 -0.017 0.000 1.279 40 N CA 0.129 53.169 53.050 -0.017 0.000 0.882 40 N CB 0.471 38.896 38.487 -0.104 0.000 1.110 40 N HN 0.459 nan 8.380 nan 0.000 0.436 41 E N 0.717 120.894 120.200 -0.038 0.000 2.290 41 E HA 0.114 4.464 4.350 -0.000 0.000 0.277 41 E C -0.433 176.144 176.600 -0.039 0.000 1.035 41 E CA 0.105 56.517 56.400 0.021 0.000 0.873 41 E CB 0.477 30.195 29.700 0.030 0.000 1.029 41 E HN 0.367 nan 8.360 nan 0.000 0.419 42 H N 2.402 121.529 119.070 0.096 0.000 2.524 42 H HA 0.344 4.900 4.556 -0.000 0.000 0.353 42 H C -0.338 175.038 175.328 0.080 0.000 1.136 42 H CA -0.914 55.212 56.048 0.131 0.000 1.193 42 H CB 1.548 31.400 29.762 0.151 0.000 1.558 42 H HN 0.369 nan 8.280 nan 0.000 0.515 43 Q N 1.950 121.852 119.800 0.169 0.000 2.359 43 Q HA 0.219 4.559 4.340 -0.000 0.000 0.274 43 Q C -1.013 174.935 176.000 -0.086 0.000 1.074 43 Q CA -1.107 54.728 55.803 0.053 0.000 0.810 43 Q CB 3.469 32.237 28.738 0.051 0.000 1.342 43 Q HN 0.385 nan 8.270 nan 0.000 0.427 44 L N 1.488 122.553 121.223 -0.263 0.000 2.255 44 L HA 0.347 4.687 4.340 -0.000 0.000 0.289 44 L C -0.339 176.355 176.870 -0.293 0.000 1.046 44 L CA 0.210 54.709 54.840 -0.568 0.000 0.816 44 L CB 1.330 42.719 42.059 -1.116 0.000 1.197 44 L HN 0.501 nan 8.230 nan 0.000 0.427 45 S N 6.086 121.693 115.700 -0.155 0.000 2.400 45 S HA 0.458 4.927 4.470 -0.000 0.000 0.295 45 S C -0.190 174.393 174.600 -0.029 0.000 1.113 45 S CA -0.631 57.544 58.200 -0.042 0.000 1.064 45 S CB -0.250 62.965 63.200 0.024 0.000 0.990 45 S HN 0.590 nan 8.310 nan 0.000 0.502 46 L N 6.335 127.546 121.223 -0.020 0.000 2.319 46 L HA 0.432 4.772 4.340 -0.000 0.000 0.280 46 L C 1.572 178.491 176.870 0.081 0.000 1.099 46 L CA -0.608 54.241 54.840 0.015 0.000 0.828 46 L CB 0.648 42.673 42.059 -0.056 0.000 1.150 46 L HN 0.626 nan 8.230 nan 0.000 0.442 47 R N 1.187 121.734 120.500 0.080 0.000 2.084 47 R HA 0.176 4.516 4.340 -0.000 0.000 0.209 47 R C 0.528 176.865 176.300 0.061 0.000 1.173 47 R CA 0.850 56.992 56.100 0.071 0.000 1.053 47 R CB 0.371 30.708 30.300 0.062 0.000 0.948 47 R HN 0.759 nan 8.270 nan 0.000 0.460 48 T N -1.602 112.985 114.554 0.054 0.000 2.906 48 T HA 0.629 4.978 4.350 -0.000 0.000 0.295 48 T C -0.552 174.174 174.700 0.044 0.000 1.075 48 T CA -0.737 61.389 62.100 0.043 0.000 1.005 48 T CB 2.454 71.339 68.868 0.027 0.000 1.136 48 T HN -0.160 nan 8.240 nan 0.000 0.498 49 V N 2.386 122.325 119.914 0.041 0.000 2.531 49 V HA 0.791 4.911 4.120 -0.000 0.000 0.301 49 V C -0.178 175.937 176.094 0.035 0.000 1.034 49 V CA -0.754 61.570 62.300 0.039 0.000 0.865 49 V CB 1.536 33.380 31.823 0.034 0.000 0.995 49 V HN 1.289 nan 8.190 nan 0.000 0.424 50 S N 4.617 120.349 115.700 0.054 0.000 2.569 50 S HA 0.805 5.275 4.470 -0.000 0.000 0.280 50 S C -1.050 173.591 174.600 0.067 0.000 1.111 50 S CA -0.889 57.342 58.200 0.051 0.000 0.887 50 S CB 1.819 65.045 63.200 0.044 0.000 1.095 50 S HN 0.487 nan 8.310 nan 0.000 0.476 51 L N 2.194 123.421 121.223 0.007 0.000 2.292 51 L HA 0.586 4.926 4.340 -0.000 0.000 0.284 51 L C 1.142 178.048 176.870 0.060 0.000 1.065 51 L CA -0.659 54.149 54.840 -0.053 0.000 0.806 51 L CB 1.066 43.033 42.059 -0.154 0.000 1.175 51 L HN 1.038 nan 8.230 nan 0.000 0.431 52 G N 1.164 110.047 108.800 0.139 0.000 2.606 52 G HA2 0.325 4.284 3.960 -0.000 0.000 0.252 52 G HA3 0.325 4.284 3.960 -0.000 0.000 0.252 52 G C 0.930 175.872 174.900 0.070 0.000 1.206 52 G CA 0.165 45.385 45.100 0.199 0.000 0.861 52 G HN 0.857 nan 8.290 nan 0.000 0.561 53 A N 0.259 123.111 122.820 0.055 0.000 2.024 53 A HA -0.067 4.253 4.320 -0.000 0.000 0.220 53 A C 2.467 180.071 177.584 0.032 0.000 1.164 53 A CA 2.432 54.486 52.037 0.028 0.000 0.643 53 A CB -0.435 18.573 19.000 0.013 0.000 0.806 53 A HN 1.311 nan 8.150 nan 0.000 0.451 54 S N -0.912 114.814 115.700 0.044 0.000 2.575 54 S HA 0.557 5.026 4.470 -0.000 0.000 0.215 54 S C 0.752 175.380 174.600 0.045 0.000 0.966 54 S CA 0.287 58.510 58.200 0.040 0.000 0.911 54 S CB -0.527 62.697 63.200 0.040 0.000 0.780 54 S HN 0.831 nan 8.310 nan 0.000 0.514 55 A N 1.704 124.549 122.820 0.041 0.000 2.440 55 A HA 0.543 4.863 4.320 -0.000 0.000 0.251 55 A C 0.220 177.869 177.584 0.109 0.000 1.089 55 A CA -0.465 51.615 52.037 0.072 0.000 0.779 55 A CB 0.127 19.107 19.000 -0.034 0.000 1.022 55 A HN 0.366 nan 8.150 nan 0.000 0.492 56 K N 0.931 121.419 120.400 0.148 0.000 2.414 56 K HA 0.094 4.414 4.320 -0.000 0.000 0.272 56 K C -0.058 176.631 176.600 0.149 0.000 0.993 56 K CA 0.273 56.626 56.287 0.110 0.000 0.964 56 K CB 0.369 32.907 32.500 0.064 0.000 0.925 56 K HN 0.667 nan 8.250 nan 0.000 0.487 57 D N 3.098 123.550 120.400 0.085 0.000 2.600 57 D HA -0.003 4.636 4.640 -0.000 0.000 0.226 57 D C -0.654 175.685 176.300 0.064 0.000 1.119 57 D CA -0.013 54.035 54.000 0.079 0.000 1.051 57 D CB -0.216 40.612 40.800 0.048 0.000 1.106 57 D HN 0.464 nan 8.370 nan 0.000 0.491 58 E N 1.048 121.301 120.200 0.087 0.000 2.446 58 E HA 0.232 4.582 4.350 -0.000 0.000 0.276 58 E C -0.922 175.714 176.600 0.059 0.000 0.969 58 E CA -1.109 55.303 56.400 0.020 0.000 0.800 58 E CB 0.757 30.417 29.700 -0.067 0.000 1.341 58 E HN -0.018 nan 8.360 nan 0.000 0.460 59 L N 2.748 123.976 121.223 0.008 0.000 2.433 59 L HA 0.167 4.507 4.340 -0.000 0.000 0.275 59 L C -0.578 176.281 176.870 -0.018 0.000 1.128 59 L CA 0.381 55.249 54.840 0.046 0.000 0.875 59 L CB -0.666 41.408 42.059 0.026 0.000 1.171 59 L HN 0.604 nan 8.230 nan 0.000 0.463 60 H N 4.848 123.923 119.070 0.008 0.000 2.552 60 H HA 0.307 4.863 4.556 -0.000 0.000 0.311 60 H C -0.532 174.800 175.328 0.008 0.000 1.071 60 H CA -0.769 55.282 56.048 0.005 0.000 1.307 60 H CB 1.835 31.598 29.762 0.002 0.000 1.416 60 H HN 0.323 nan 8.280 nan 0.000 0.464 61 V N 5.245 125.206 119.914 0.080 0.000 2.370 61 V HA 0.125 4.244 4.120 -0.000 0.000 0.279 61 V C 0.257 176.386 176.094 0.058 0.000 1.029 61 V CA -0.688 61.649 62.300 0.061 0.000 0.870 61 V CB 1.622 33.465 31.823 0.033 0.000 0.984 61 V HN 0.446 nan 8.190 nan 0.000 0.451 62 V N 4.973 124.919 119.914 0.055 0.000 2.427 62 V HA 0.478 4.598 4.120 -0.000 0.000 0.286 62 V C 0.059 176.170 176.094 0.027 0.000 1.034 62 V CA -0.501 61.823 62.300 0.039 0.000 0.893 62 V CB 1.663 33.505 31.823 0.033 0.000 0.982 62 V HN 1.003 nan 8.190 nan 0.000 0.452 63 E N 3.714 123.926 120.200 0.021 0.000 2.235 63 E HA 0.805 5.155 4.350 -0.000 0.000 0.265 63 E C -0.893 175.705 176.600 -0.003 0.000 0.940 63 E CA -0.864 55.544 56.400 0.013 0.000 0.819 63 E CB 2.168 31.879 29.700 0.018 0.000 1.206 63 E HN 0.782 nan 8.360 nan 0.000 0.409 64 A N 2.888 125.695 122.820 -0.023 0.000 2.342 64 A HA 0.397 4.717 4.320 -0.000 0.000 0.323 64 A C -0.940 176.634 177.584 -0.018 0.000 1.125 64 A CA -0.640 51.369 52.037 -0.047 0.000 0.785 64 A CB 1.337 20.258 19.000 -0.132 0.000 1.221 64 A HN 0.712 nan 8.150 nan 0.000 0.463 65 E N 2.217 122.413 120.200 -0.007 0.000 2.185 65 E HA 0.583 4.933 4.350 -0.000 0.000 0.261 65 E C -0.048 176.555 176.600 0.004 0.000 0.879 65 E CA -0.344 56.058 56.400 0.004 0.000 0.756 65 E CB 1.366 31.071 29.700 0.008 0.000 1.152 65 E HN 0.952 nan 8.360 nan 0.000 0.416 66 G N 3.315 112.121 108.800 0.010 0.000 2.682 66 G HA2 0.438 4.398 3.960 -0.000 0.000 0.303 66 G HA3 0.438 4.398 3.960 -0.000 0.000 0.303 66 G C -0.854 174.062 174.900 0.026 0.000 1.341 66 G CA -0.856 44.253 45.100 0.015 0.000 0.784 66 G HN 0.600 nan 8.290 nan 0.000 0.497 67 I N -0.550 120.039 120.570 0.031 0.000 2.437 67 I HA 0.574 4.744 4.170 -0.000 0.000 0.298 67 I C 0.126 176.279 176.117 0.060 0.000 0.984 67 I CA -1.112 60.209 61.300 0.035 0.000 1.214 67 I CB 1.696 39.710 38.000 0.023 0.000 1.365 67 I HN 0.560 nan 8.210 nan 0.000 0.469 68 N N 4.484 123.224 118.700 0.066 0.000 2.322 68 N HA 0.013 4.753 4.740 -0.000 0.000 0.270 68 N C 0.632 176.221 175.510 0.131 0.000 1.286 68 N CA 0.122 53.242 53.050 0.117 0.000 0.948 68 N CB -0.025 38.538 38.487 0.126 0.000 1.164 68 N HN 0.884 nan 8.380 nan 0.000 0.551 69 Y N -2.246 118.067 120.300 0.022 0.000 2.509 69 Y HA 0.244 4.794 4.550 -0.000 0.000 0.293 69 Y C 0.836 176.744 175.900 0.014 0.000 1.133 69 Y CA 0.670 58.781 58.100 0.018 0.000 1.283 69 Y CB -0.084 38.386 38.460 0.017 0.000 1.001 69 Y HN 0.534 nan 8.280 nan 0.000 0.555 70 E N 0.697 120.588 120.200 -0.515 0.000 2.465 70 E HA 0.154 4.504 4.350 -0.000 0.000 0.191 70 E C 1.347 177.836 176.600 -0.185 0.000 1.053 70 E CA 0.358 56.494 56.400 -0.441 0.000 0.869 70 E CB 0.121 29.544 29.700 -0.462 0.000 0.977 70 E HN 0.750 nan 8.360 nan 0.000 0.483 71 G N 2.348 111.090 108.800 -0.097 0.000 2.153 71 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.252 71 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.252 71 G C 0.095 174.974 174.900 -0.035 0.000 0.994 71 G CA 0.252 45.325 45.100 -0.045 0.000 0.698 71 G HN -0.009 nan 8.290 nan 0.000 0.521 72 K N 1.179 121.557 120.400 -0.037 0.000 2.172 72 K HA 0.495 4.815 4.320 -0.000 0.000 0.276 72 K C 0.689 177.289 176.600 0.001 0.000 1.013 72 K CA -0.420 55.854 56.287 -0.021 0.000 0.913 72 K CB 0.820 33.306 32.500 -0.024 0.000 1.055 72 K HN 0.115 nan 8.250 nan 0.000 0.461 73 T N 3.923 118.478 114.554 0.001 0.000 2.822 73 T HA 0.120 4.470 4.350 -0.000 0.000 0.288 73 T C 0.767 175.476 174.700 0.015 0.000 0.991 73 T CA 0.244 62.349 62.100 0.008 0.000 1.176 73 T CB -0.578 68.292 68.868 0.003 0.000 0.951 73 T HN 0.533 nan 8.240 nan 0.000 0.526 74 I N -0.141 120.444 120.570 0.024 0.000 2.934 74 I HA 0.744 4.914 4.170 -0.000 0.000 0.306 74 I C -0.927 175.207 176.117 0.028 0.000 1.110 74 I CA -1.454 59.864 61.300 0.030 0.000 1.019 74 I CB 2.371 40.398 38.000 0.045 0.000 1.227 74 I HN 0.261 nan 8.210 nan 0.000 0.434 75 K N 5.887 126.304 120.400 0.028 0.000 2.323 75 K HA 0.686 5.006 4.320 -0.000 0.000 0.259 75 K C -0.981 175.639 176.600 0.033 0.000 0.947 75 K CA -0.570 55.731 56.287 0.024 0.000 0.819 75 K CB 2.439 34.951 32.500 0.020 0.000 1.109 75 K HN 0.714 nan 8.250 nan 0.000 0.429 76 I N -1.274 119.317 120.570 0.035 0.000 2.689 76 I HA 0.676 4.846 4.170 -0.000 0.000 0.299 76 I C -0.652 175.492 176.117 0.046 0.000 1.059 76 I CA -1.223 60.108 61.300 0.053 0.000 1.055 76 I CB 2.158 40.210 38.000 0.086 0.000 1.243 76 I HN 0.540 nan 8.210 nan 0.000 0.425 77 A N 5.717 128.570 122.820 0.056 0.000 2.404 77 A HA 0.483 4.803 4.320 -0.000 0.000 0.273 77 A C 0.739 178.370 177.584 0.077 0.000 1.144 77 A CA -0.491 51.578 52.037 0.053 0.000 0.806 77 A CB 0.321 19.351 19.000 0.050 0.000 1.080 77 A HN 0.918 nan 8.150 nan 0.000 0.509 78 L N 1.669 122.927 121.223 0.057 0.000 2.179 78 L HA 0.256 4.596 4.340 -0.000 0.000 0.208 78 L C 1.123 178.048 176.870 0.091 0.000 1.096 78 L CA 1.262 56.151 54.840 0.081 0.000 0.779 78 L CB -0.225 41.834 42.059 0.001 0.000 0.922 78 L HN 0.836 nan 8.230 nan 0.000 0.443 79 A N -1.361 121.498 122.820 0.066 0.000 2.583 79 A HA 0.597 4.916 4.320 -0.000 0.000 0.298 79 A C -1.006 176.613 177.584 0.058 0.000 1.055 79 A CA -0.442 51.632 52.037 0.062 0.000 0.714 79 A CB 1.094 20.129 19.000 0.058 0.000 1.277 79 A HN -0.121 nan 8.150 nan 0.000 0.406 80 S N 0.607 116.341 115.700 0.057 0.000 2.552 80 S HA 0.770 5.239 4.470 -0.000 0.000 0.314 80 S C -0.945 173.693 174.600 0.064 0.000 1.099 80 S CA -0.340 57.897 58.200 0.063 0.000 1.070 80 S CB 0.738 63.968 63.200 0.050 0.000 0.998 80 S HN 0.583 nan 8.310 nan 0.000 0.474 81 L N 2.715 123.990 121.223 0.086 0.000 2.409 81 L HA 0.683 5.023 4.340 -0.000 0.000 0.262 81 L C -0.449 176.490 176.870 0.115 0.000 0.992 81 L CA -0.442 54.438 54.840 0.068 0.000 0.817 81 L CB 1.873 43.949 42.059 0.028 0.000 1.350 81 L HN 0.526 nan 8.230 nan 0.000 0.411 82 K N 2.050 122.501 120.400 0.085 0.000 2.535 82 K HA 0.485 4.805 4.320 -0.000 0.000 0.251 82 K C -2.446 174.189 176.600 0.058 0.000 0.942 82 K CA -1.448 54.907 56.287 0.113 0.000 0.798 82 K CB 2.788 35.343 32.500 0.090 0.000 1.267 82 K HN 0.138 nan 8.250 nan 0.000 0.434 83 P HA -0.159 nan 4.420 nan 0.000 0.216 83 P C 0.795 178.109 177.300 0.024 0.000 1.150 83 P CA 1.275 64.389 63.100 0.024 0.000 0.837 83 P CB 0.225 31.943 31.700 0.029 0.000 0.786 84 S N -2.550 113.168 115.700 0.030 0.000 2.603 84 S HA 0.071 4.541 4.470 -0.000 0.000 0.220 84 S C 1.454 176.066 174.600 0.020 0.000 0.967 84 S CA 0.270 58.484 58.200 0.023 0.000 0.920 84 S CB -0.793 62.421 63.200 0.023 0.000 0.773 84 S HN -0.053 nan 8.310 nan 0.000 0.529 85 V N 0.080 120.008 119.914 0.024 0.000 3.029 85 V HA 0.383 4.503 4.120 -0.000 0.000 0.230 85 V C 0.529 176.634 176.094 0.019 0.000 1.254 85 V CA 0.318 62.631 62.300 0.022 0.000 1.276 85 V CB 0.254 32.093 31.823 0.027 0.000 1.080 85 V HN 0.557 nan 8.190 nan 0.000 0.495 86 Q N 0.525 120.337 119.800 0.021 0.000 3.737 86 Q HA 0.191 4.531 4.340 -0.000 0.000 0.182 86 Q C -2.501 173.508 176.000 0.015 0.000 0.855 86 Q CA -0.918 54.896 55.803 0.018 0.000 0.781 86 Q CB 2.238 30.989 28.738 0.022 0.000 1.464 86 Q HN 0.276 nan 8.270 nan 0.000 0.462 87 P HA 0.039 nan 4.420 nan 0.000 0.236 87 P C -0.159 177.138 177.300 -0.005 0.000 1.177 87 P CA 0.511 63.608 63.100 -0.005 0.000 0.773 87 P CB 0.542 32.238 31.700 -0.006 0.000 0.878 88 T N -0.359 114.197 114.554 0.004 0.000 2.912 88 T HA 0.453 4.802 4.350 -0.000 0.000 0.299 88 T C -1.004 173.706 174.700 0.016 0.000 1.052 88 T CA -0.434 61.671 62.100 0.009 0.000 0.996 88 T CB 2.460 71.330 68.868 0.004 0.000 1.070 88 T HN -0.379 nan 8.240 nan 0.000 0.465 89 V N 2.008 121.936 119.914 0.023 0.000 2.577 89 V HA 0.623 4.742 4.120 -0.000 0.000 0.303 89 V C -0.063 176.052 176.094 0.035 0.000 1.042 89 V CA -0.812 61.507 62.300 0.031 0.000 0.872 89 V CB 1.953 33.800 31.823 0.040 0.000 0.998 89 V HN 0.919 nan 8.190 nan 0.000 0.423 90 S N 4.112 119.832 115.700 0.034 0.000 2.499 90 S HA 0.545 5.015 4.470 -0.000 0.000 0.279 90 S C 0.710 175.343 174.600 0.054 0.000 1.219 90 S CA -0.590 57.633 58.200 0.039 0.000 1.062 90 S CB 0.788 64.005 63.200 0.028 0.000 0.978 90 S HN 0.610 nan 8.310 nan 0.000 0.489 91 L N 4.334 125.603 121.223 0.076 0.000 2.529 91 L HA 0.327 4.666 4.340 -0.000 0.000 0.223 91 L C 1.871 178.794 176.870 0.088 0.000 1.113 91 L CA 0.260 55.168 54.840 0.112 0.000 0.861 91 L CB -0.588 41.590 42.059 0.198 0.000 1.012 91 L HN 0.977 nan 8.230 nan 0.000 0.461 92 G N 0.462 109.301 108.800 0.064 0.000 2.153 92 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.252 92 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.252 92 G C 0.772 175.701 174.900 0.048 0.000 0.994 92 G CA 0.236 45.361 45.100 0.042 0.000 0.698 92 G HN 0.819 nan 8.290 nan 0.000 0.521 93 G N -1.176 107.671 108.800 0.078 0.000 2.600 93 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.251 93 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.251 93 G C 0.067 175.048 174.900 0.134 0.000 1.142 93 G CA 0.179 45.330 45.100 0.085 0.000 0.994 93 G HN 1.621 nan 8.290 nan 0.000 0.511 94 F N 1.491 121.434 119.950 -0.011 0.000 2.512 94 F HA 0.321 4.848 4.527 -0.000 0.000 0.350 94 F C 0.802 176.581 175.800 -0.035 0.000 1.212 94 F CA -0.556 57.434 58.000 -0.017 0.000 1.099 94 F CB 0.277 39.268 39.000 -0.014 0.000 1.238 94 F HN 0.306 nan 8.300 nan 0.000 0.600 95 E N 6.890 127.312 120.200 0.369 0.000 2.229 95 E HA 0.352 4.701 4.350 -0.000 0.000 0.283 95 E C -0.577 176.136 176.600 0.189 0.000 1.030 95 E CA -0.347 56.163 56.400 0.183 0.000 0.836 95 E CB 1.760 31.520 29.700 0.101 0.000 1.068 95 E HN 0.562 nan 8.360 nan 0.000 0.401 96 I N 2.024 122.608 120.570 0.023 0.000 2.498 96 I HA 0.189 4.359 4.170 -0.000 0.000 0.290 96 I C -0.084 176.025 176.117 -0.013 0.000 1.032 96 I CA -0.818 60.473 61.300 -0.015 0.000 1.073 96 I CB 2.186 40.094 38.000 -0.152 0.000 1.251 96 I HN 0.319 nan 8.210 nan 0.000 0.426 97 T N 7.076 121.651 114.554 0.035 0.000 2.794 97 T HA 0.227 4.577 4.350 -0.000 0.000 0.296 97 T C -2.150 172.590 174.700 0.066 0.000 0.949 97 T CA -0.848 61.288 62.100 0.059 0.000 1.101 97 T CB 0.372 69.278 68.868 0.063 0.000 0.905 97 T HN 0.405 nan 8.240 nan 0.000 0.516 98 P HA 0.197 nan 4.420 nan 0.000 0.270 98 P C -2.489 174.829 177.300 0.030 0.000 1.223 98 P CA -1.265 61.905 63.100 0.117 0.000 0.785 98 P CB -0.310 31.431 31.700 0.068 0.000 0.923 99 P HA 0.171 nan 4.420 nan 0.000 0.275 99 P C -0.795 176.537 177.300 0.054 0.000 1.228 99 P CA -0.002 63.105 63.100 0.012 0.000 0.786 99 P CB 0.939 32.621 31.700 -0.029 0.000 0.927 100 V N 3.808 123.784 119.914 0.103 0.000 2.888 100 V HA 0.454 4.574 4.120 -0.000 0.000 0.309 100 V C -0.704 175.435 176.094 0.076 0.000 1.114 100 V CA -1.015 61.322 62.300 0.063 0.000 0.940 100 V CB 2.101 33.933 31.823 0.015 0.000 1.021 100 V HN 0.365 nan 8.190 nan 0.000 0.426 101 I N 6.335 126.930 120.570 0.042 0.000 2.377 101 I HA 0.439 4.608 4.170 -0.000 0.000 0.293 101 I C -0.475 175.678 176.117 0.061 0.000 0.987 101 I CA -0.447 60.885 61.300 0.053 0.000 1.185 101 I CB 1.605 39.618 38.000 0.022 0.000 1.341 101 I HN 0.371 nan 8.210 nan 0.000 0.455 102 L N 6.957 128.250 121.223 0.118 0.000 2.275 102 L HA 0.595 4.934 4.340 -0.000 0.000 0.288 102 L C -0.065 176.858 176.870 0.089 0.000 1.046 102 L CA -0.489 54.411 54.840 0.100 0.000 0.805 102 L CB 1.114 43.264 42.059 0.151 0.000 1.193 102 L HN 0.604 nan 8.230 nan 0.000 0.426 103 R N 4.057 124.588 120.500 0.052 0.000 2.574 103 R HA 0.453 4.793 4.340 -0.000 0.000 0.288 103 R C -1.516 174.805 176.300 0.034 0.000 1.004 103 R CA -0.759 55.367 56.100 0.042 0.000 0.895 103 R CB 1.935 32.254 30.300 0.031 0.000 1.191 103 R HN 0.622 nan 8.270 nan 0.000 0.444 104 L N 5.190 126.432 121.223 0.032 0.000 2.361 104 L HA 0.182 4.521 4.340 -0.000 0.000 0.278 104 L C 0.476 177.358 176.870 0.021 0.000 1.113 104 L CA -0.029 54.830 54.840 0.033 0.000 0.849 104 L CB 0.864 42.944 42.059 0.035 0.000 1.155 104 L HN 0.777 nan 8.230 nan 0.000 0.452 105 K N 1.964 122.375 120.400 0.018 0.000 2.348 105 K HA 0.151 4.470 4.320 -0.000 0.000 0.194 105 K C 0.269 176.861 176.600 -0.014 0.000 1.052 105 K CA 0.313 56.603 56.287 0.005 0.000 1.004 105 K CB 0.587 33.092 32.500 0.009 0.000 0.873 105 K HN 0.673 nan 8.250 nan 0.000 0.523 106 S N -1.238 114.446 115.700 -0.027 0.000 2.547 106 S HA 0.660 5.130 4.470 -0.000 0.000 0.270 106 S C -0.212 174.274 174.600 -0.190 0.000 1.150 106 S CA -0.119 58.031 58.200 -0.084 0.000 0.850 106 S CB 2.194 65.350 63.200 -0.073 0.000 1.118 106 S HN 0.373 nan 8.310 nan 0.000 0.461 107 G N 1.116 109.732 108.800 -0.307 0.000 2.692 107 G HA2 0.058 4.018 3.960 -0.000 0.000 0.686 107 G HA3 0.058 4.018 3.960 -0.000 0.000 0.686 107 G C 0.609 175.331 174.900 -0.296 0.000 1.243 107 G CA 0.349 45.046 45.100 -0.671 0.000 0.782 107 G HN 2.170 nan 8.290 nan 0.000 0.625 108 S N 0.816 116.426 115.700 -0.149 0.000 2.399 108 S HA 0.330 4.800 4.470 -0.000 0.000 0.231 108 S C 2.393 177.077 174.600 0.141 0.000 1.022 108 S CA 1.599 59.831 58.200 0.053 0.000 0.983 108 S CB -0.597 62.648 63.200 0.076 0.000 0.803 108 S HN 2.914 nan 8.310 nan 0.000 0.480 109 G N 1.470 110.487 108.800 0.362 0.000 2.749 109 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.242 109 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.242 109 G C -3.029 171.900 174.900 0.049 0.000 1.364 109 G CA -0.414 44.769 45.100 0.138 0.000 0.888 109 G HN 0.560 nan 8.290 nan 0.000 0.566 110 P HA 0.525 nan 4.420 nan 0.000 0.274 110 P C -0.335 176.794 177.300 -0.286 0.000 1.231 110 P CA -0.383 62.602 63.100 -0.191 0.000 0.790 110 P CB 1.394 32.931 31.700 -0.272 0.000 0.951 111 V N 3.050 122.742 119.914 -0.370 0.000 2.540 111 V HA 0.371 4.491 4.120 -0.000 0.000 0.302 111 V C -0.676 175.148 176.094 -0.449 0.000 1.035 111 V CA -0.503 61.621 62.300 -0.292 0.000 0.873 111 V CB 1.184 32.928 31.823 -0.131 0.000 0.992 111 V HN 0.393 nan 8.190 nan 0.000 0.428 112 Y N 2.497 122.752 120.300 -0.075 0.000 2.409 112 Y HA 0.743 5.293 4.550 -0.000 0.000 0.339 112 Y C -0.037 175.813 175.900 -0.084 0.000 1.033 112 Y CA -0.920 57.125 58.100 -0.091 0.000 1.094 112 Y CB 2.185 40.590 38.460 -0.092 0.000 1.210 112 Y HN 0.351 nan 8.280 nan 0.000 0.456 113 V N 2.636 122.564 119.914 0.024 0.000 2.531 113 V HA 0.547 4.667 4.120 -0.000 0.000 0.301 113 V C -0.681 175.382 176.094 -0.051 0.000 1.034 113 V CA -0.842 61.460 62.300 0.004 0.000 0.865 113 V CB 1.724 33.558 31.823 0.018 0.000 0.995 113 V HN 0.842 nan 8.190 nan 0.000 0.424 114 S N 2.907 118.611 115.700 0.007 0.000 2.568 114 S HA 1.033 5.503 4.470 -0.000 0.000 0.302 114 S C -0.080 174.591 174.600 0.119 0.000 1.082 114 S CA 0.043 58.240 58.200 -0.004 0.000 1.009 114 S CB 2.427 65.623 63.200 -0.006 0.000 1.069 114 S HN 1.509 nan 8.310 nan 0.000 0.500 115 G N 0.683 109.600 108.800 0.196 0.000 2.393 115 G HA2 0.485 4.445 3.960 -0.000 0.000 0.264 115 G HA3 0.485 4.445 3.960 -0.000 0.000 0.264 115 G C -2.263 172.781 174.900 0.241 0.000 1.221 115 G CA -0.782 44.443 45.100 0.208 0.000 0.912 115 G HN 0.764 nan 8.290 nan 0.000 0.483 116 Q N -0.446 119.462 119.800 0.181 0.000 2.394 116 Q HA 0.469 4.809 4.340 -0.000 0.000 0.273 116 Q C -1.510 174.597 176.000 0.178 0.000 1.089 116 Q CA -0.979 54.944 55.803 0.199 0.000 0.812 116 Q CB 2.817 31.634 28.738 0.131 0.000 1.353 116 Q HN 0.562 nan 8.270 nan 0.000 0.438 117 H N 3.077 122.271 119.070 0.207 0.000 2.661 117 H HA 0.378 4.934 4.556 -0.000 0.000 0.290 117 H C -1.435 174.076 175.328 0.305 0.000 1.082 117 H CA -0.481 55.706 56.048 0.232 0.000 1.234 117 H CB 0.078 30.047 29.762 0.344 0.000 1.387 117 H HN 0.525 nan 8.280 nan 0.000 0.476 118 L N 5.273 126.748 121.223 0.420 0.000 2.307 118 L HA 0.428 4.768 4.340 -0.000 0.000 0.282 118 L C -0.318 176.739 176.870 0.312 0.000 1.051 118 L CA -1.071 53.947 54.840 0.298 0.000 0.804 118 L CB 1.714 43.862 42.059 0.148 0.000 1.197 118 L HN 0.273 nan 8.230 nan 0.000 0.431 119 V N 2.106 122.140 119.914 0.200 0.000 2.482 119 V HA 0.581 4.701 4.120 -0.000 0.000 0.295 119 V C 0.295 176.385 176.094 -0.007 0.000 1.026 119 V CA -0.532 61.775 62.300 0.012 0.000 0.856 119 V CB 1.381 33.220 31.823 0.027 0.000 1.001 119 V HN 0.938 nan 8.190 nan 0.000 0.424 120 A N 5.419 128.210 122.820 -0.049 0.000 2.274 120 A HA 0.907 5.227 4.320 -0.000 0.000 0.297 120 A C -0.426 177.142 177.584 -0.028 0.000 1.191 120 A CA -0.458 51.569 52.037 -0.017 0.000 0.889 120 A CB 0.602 19.598 19.000 -0.006 0.000 1.294 120 A HN 0.600 nan 8.150 nan 0.000 0.506 121 L N 0.000 121.217 121.223 -0.010 0.000 2.949 121 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 121 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 121 L CB 0.000 42.060 42.059 0.002 0.000 0.961 121 L HN 0.000 nan 8.230 nan 0.000 0.502