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 1x4r_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGKSI RLAKEKESQA DYISTYVEWQ YIDKNITQCF DKMTNMKLEV DATA SEQUENCE AWKAKKKDTV VQIHNQDFTV DLSTNTATAP QGQTFTVQRL VKASGPSSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.900 174.900 0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 0.000 0.000 0.502 2 S N 1.465 117.165 115.700 0.000 0.000 2.552 2 S HA 0.424 4.894 4.470 0.000 0.000 0.314 2 S C 0.655 175.255 174.600 0.000 0.000 1.099 2 S CA -0.628 57.572 58.200 0.000 0.000 1.070 2 S CB 1.465 64.665 63.200 0.000 0.000 0.998 2 S HN -0.022 8.288 8.310 0.000 0.000 0.474 3 S N 7.624 123.324 115.700 -0.000 0.000 2.355 3 S HA 0.001 4.471 4.470 -0.000 0.000 0.222 3 S C 1.021 175.621 174.600 -0.000 0.000 1.031 3 S CA 0.090 58.290 58.200 -0.000 0.000 0.993 3 S CB 0.295 63.495 63.200 -0.000 0.000 0.859 3 S HN 0.599 8.909 8.310 -0.000 0.000 0.453 4 G N 1.187 109.987 108.800 0.000 0.000 2.466 4 G HA2 -0.179 3.781 3.960 0.000 0.000 0.316 4 G HA3 -0.179 3.781 3.960 0.000 0.000 0.316 4 G C -1.100 173.800 174.900 0.000 0.000 1.270 4 G CA -0.960 44.140 45.100 0.000 0.000 0.982 4 G HN -0.252 8.039 8.290 0.000 0.000 0.506 5 S N 0.437 116.137 115.700 0.000 0.000 2.598 5 S HA 0.074 4.544 4.470 0.000 0.000 0.256 5 S C -0.407 174.193 174.600 0.000 0.000 1.350 5 S CA 0.692 58.892 58.200 0.000 0.000 0.984 5 S CB 1.002 64.203 63.200 0.000 0.000 0.930 5 S HN 0.066 8.376 8.310 0.000 0.000 0.577 6 S N -0.177 115.523 115.700 0.000 0.000 3.608 6 S HA 0.058 4.528 4.470 -0.000 0.000 0.234 6 S C 0.254 174.854 174.600 -0.000 0.000 1.077 6 S CA 0.290 58.490 58.200 -0.000 0.000 0.827 6 S CB 0.654 63.854 63.200 -0.000 0.000 0.964 6 S HN 0.280 8.591 8.310 0.000 0.000 0.547 7 G N 2.616 111.416 108.800 -0.000 0.000 3.598 7 G HA2 0.233 4.193 3.960 0.000 0.000 0.320 7 G HA3 0.233 4.193 3.960 -0.000 0.000 0.320 7 G C -0.955 173.945 174.900 0.000 0.000 1.560 7 G CA 0.362 45.462 45.100 0.000 0.000 0.904 7 G HN -0.184 8.106 8.290 0.000 0.000 0.489 8 K N 2.276 122.676 120.400 0.000 0.000 2.404 8 K HA 0.019 4.339 4.320 0.001 0.000 0.194 8 K C 0.351 176.951 176.600 0.001 0.000 1.023 8 K CA 0.234 56.521 56.287 0.001 0.000 1.094 8 K CB 0.249 32.750 32.500 0.001 0.000 0.841 8 K HN -0.052 8.198 8.250 0.000 0.000 0.523 9 S N 0.649 116.350 115.700 0.000 0.000 2.541 9 S HA -0.067 4.404 4.470 0.000 0.000 0.219 9 S C 0.096 174.696 174.600 0.001 0.000 1.025 9 S CA 0.721 58.922 58.200 0.000 0.000 0.917 9 S CB 0.077 63.278 63.200 0.000 0.000 0.859 9 S HN -0.397 7.838 8.310 0.000 0.076 0.584 10 I N 4.216 124.786 120.570 0.000 0.000 3.136 10 I HA -0.280 3.890 4.170 0.000 0.000 0.298 10 I C -0.373 175.744 176.117 0.001 0.000 1.232 10 I CA 0.280 61.580 61.300 0.000 0.000 1.379 10 I CB 0.068 38.068 38.000 0.000 0.000 1.411 10 I HN -0.318 7.893 8.210 0.000 0.000 0.532 11 R N 4.512 125.012 120.500 0.001 0.000 2.919 11 R HA -0.213 4.128 4.340 0.002 0.000 0.271 11 R C -0.496 175.805 176.300 0.002 0.000 0.995 11 R CA 0.013 56.114 56.100 0.002 0.000 1.158 11 R CB 0.414 30.716 30.300 0.002 0.000 1.071 11 R HN -0.049 8.221 8.270 0.001 0.000 0.476 12 L N -1.495 119.729 121.223 0.003 0.000 2.434 12 L HA 0.208 4.550 4.340 0.002 0.000 0.260 12 L C 0.418 177.291 176.870 0.005 0.000 0.983 12 L CA -0.605 54.237 54.840 0.003 0.000 0.820 12 L CB 3.179 45.240 42.059 0.003 0.000 1.361 12 L HN 0.276 8.508 8.230 0.003 0.000 0.410 13 A N 3.529 126.352 122.820 0.004 0.000 2.916 13 A HA 0.036 4.361 4.320 0.008 0.000 0.254 13 A C -0.787 176.802 177.584 0.008 0.000 1.544 13 A CA 0.988 53.028 52.037 0.006 0.000 1.224 13 A CB -1.636 17.366 19.000 0.005 0.000 1.012 13 A HN 0.469 8.621 8.150 0.003 0.000 0.636 14 K N -1.394 119.011 120.400 0.008 0.000 2.567 14 K HA 0.103 4.429 4.320 0.010 0.000 0.199 14 K C 0.753 177.359 176.600 0.011 0.000 1.412 14 K CA 0.528 56.821 56.287 0.009 0.000 1.020 14 K CB 1.347 33.851 32.500 0.006 0.000 1.487 14 K HN -0.114 8.035 8.250 0.007 0.106 0.531 15 E N -1.319 118.887 120.200 0.009 0.000 2.158 15 E HA -0.143 4.213 4.350 0.010 0.000 0.191 15 E C 2.241 178.848 176.600 0.011 0.000 0.982 15 E CA 2.440 58.845 56.400 0.009 0.000 0.823 15 E CB -0.114 29.590 29.700 0.006 0.000 0.766 15 E HN -0.464 7.900 8.360 0.008 0.000 0.468 16 K N -0.053 120.354 120.400 0.013 0.000 2.288 16 K HA -0.217 4.110 4.320 0.012 0.000 0.201 16 K C 2.062 178.677 176.600 0.026 0.000 1.048 16 K CA 2.831 59.127 56.287 0.016 0.000 0.956 16 K CB -0.370 32.140 32.500 0.017 0.000 0.746 16 K HN -0.389 7.868 8.250 0.012 0.000 0.461 17 E N -0.489 119.726 120.200 0.026 0.000 2.208 17 E HA -0.399 3.974 4.350 0.038 0.000 0.202 17 E C 2.086 178.713 176.600 0.044 0.000 1.014 17 E CA 2.899 59.319 56.400 0.034 0.000 0.819 17 E CB -0.847 28.869 29.700 0.027 0.000 0.735 17 E HN 0.295 8.529 8.360 0.021 0.138 0.469 18 S N -0.595 115.129 115.700 0.040 0.000 2.400 18 S HA -0.440 4.067 4.470 0.063 0.000 0.234 18 S C 1.847 176.497 174.600 0.084 0.000 1.049 18 S CA 3.633 61.864 58.200 0.053 0.000 1.039 18 S CB -0.537 62.678 63.200 0.024 0.000 0.856 18 S HN -0.645 7.646 8.310 0.029 0.036 0.465 19 Q N 1.444 121.284 119.800 0.066 0.000 1.993 19 Q HA -0.291 4.109 4.340 0.101 0.000 0.202 19 Q C 1.810 177.881 176.000 0.117 0.000 0.984 19 Q CA 3.424 59.282 55.803 0.092 0.000 0.837 19 Q CB -0.362 28.417 28.738 0.067 0.000 0.902 19 Q HN 0.376 8.546 8.270 0.047 0.128 0.423 20 A N -0.948 121.925 122.820 0.088 0.000 1.933 20 A HA -0.272 4.103 4.320 0.093 0.000 0.218 20 A C 2.327 179.936 177.584 0.042 0.000 1.175 20 A CA 2.924 55.009 52.037 0.080 0.000 0.628 20 A CB -1.070 17.981 19.000 0.085 0.000 0.814 20 A HN -0.324 7.872 8.150 0.077 0.000 0.444 21 D N -0.840 119.589 120.400 0.050 0.000 2.123 21 D HA -0.235 4.400 4.640 -0.008 0.000 0.200 21 D C 2.179 178.477 176.300 -0.002 0.000 0.976 21 D CA 3.589 57.602 54.000 0.021 0.000 0.831 21 D CB -0.192 40.634 40.800 0.043 0.000 0.974 21 D HN 0.388 8.781 8.370 0.066 0.017 0.469 22 Y N 0.696 120.959 120.300 -0.062 0.000 2.333 22 Y HA -0.344 4.179 4.550 -0.045 0.000 0.290 22 Y C 2.011 177.769 175.900 -0.237 0.000 1.144 22 Y CA 3.443 61.504 58.100 -0.066 0.000 1.228 22 Y CB 0.108 38.576 38.460 0.014 0.000 0.985 22 Y HN 0.095 8.381 8.280 0.200 0.114 0.542 23 I N -0.010 120.419 120.570 -0.235 0.000 2.368 23 I HA -0.473 3.192 4.170 -0.841 0.000 0.238 23 I C 1.792 177.482 176.117 -0.712 0.000 1.076 23 I CA 3.497 64.488 61.300 -0.515 0.000 1.397 23 I CB 0.148 38.085 38.000 -0.105 0.000 1.141 23 I HN -0.398 7.661 8.210 -0.032 0.132 0.430 24 S N -0.171 115.345 115.700 -0.307 0.000 2.399 24 S HA -0.398 3.997 4.470 -0.126 0.000 0.235 24 S C 0.969 175.396 174.600 -0.287 0.000 1.063 24 S CA 3.446 61.527 58.200 -0.198 0.000 1.070 24 S CB -0.320 62.837 63.200 -0.071 0.000 0.904 24 S HN 0.116 8.325 8.310 -0.168 0.000 0.456 25 T N -1.375 112.937 114.554 -0.403 0.000 2.668 25 T HA -0.371 3.886 4.350 -0.155 0.000 0.265 25 T C 0.769 175.346 174.700 -0.205 0.000 1.041 25 T CA 2.542 64.456 62.100 -0.309 0.000 1.160 25 T CB 0.276 68.937 68.868 -0.345 0.000 0.857 25 T HN -0.686 7.291 8.240 -0.410 0.017 0.455 26 Y N -0.155 120.104 120.300 -0.068 0.000 2.464 26 Y HA 0.262 4.792 4.550 -0.034 0.000 0.326 26 Y C -1.812 174.066 175.900 -0.037 0.000 0.969 26 Y CA -1.951 56.117 58.100 -0.054 0.000 1.270 26 Y CB -0.322 38.088 38.460 -0.084 0.000 1.103 26 Y HN -0.141 7.316 8.280 -1.365 0.004 0.491 27 V N 3.380 123.349 119.914 0.093 0.000 3.120 27 V HA 0.318 4.567 4.120 0.030 -0.111 0.303 27 V C -2.321 173.839 176.094 0.110 0.000 1.238 27 V CA -1.896 60.446 62.300 0.071 0.000 1.008 27 V CB 3.630 35.513 31.823 0.100 0.000 1.064 27 V HN -0.010 8.238 8.190 0.096 0.000 0.434 28 E N 5.101 125.315 120.200 0.022 0.000 2.272 28 E HA 0.368 4.943 4.350 0.188 -0.112 0.269 28 E C -2.330 174.253 176.600 -0.028 0.000 0.877 28 E CA -1.448 54.994 56.400 0.070 0.000 0.755 28 E CB 4.345 34.053 29.700 0.014 0.000 1.192 28 E HN 0.542 8.833 8.360 -0.115 0.000 0.422 29 W N 3.659 125.019 121.300 0.101 0.000 2.619 29 W HA 0.586 5.513 4.660 0.130 -0.189 0.327 29 W C -1.186 175.555 176.519 0.371 0.000 1.027 29 W CA -1.342 56.114 57.345 0.186 0.000 1.233 29 W CB 2.772 32.310 29.460 0.131 0.000 1.370 29 W HN 0.835 9.443 8.180 0.428 -0.171 0.453 30 Q N 1.423 121.498 119.800 0.459 0.000 2.413 30 Q HA 0.855 5.394 4.340 0.332 0.000 0.276 30 Q C -1.749 174.455 176.000 0.341 0.000 1.099 30 Q CA -1.784 54.203 55.803 0.306 0.000 0.814 30 Q CB 4.853 33.622 28.738 0.052 0.000 1.379 30 Q HN 0.185 8.631 8.270 0.293 0.000 0.436 31 Y N -2.460 117.780 120.300 -0.100 0.000 2.393 31 Y HA 0.780 5.652 4.550 0.189 -0.209 0.341 31 Y C -1.977 173.871 175.900 -0.087 0.000 0.988 31 Y CA -3.373 54.703 58.100 -0.039 0.000 1.078 31 Y CB 2.299 40.605 38.460 -0.257 0.000 1.203 31 Y HN 0.316 8.436 8.280 -0.266 0.000 0.453 32 I N 2.687 123.277 120.570 0.033 0.000 2.291 32 I HA 0.101 4.155 4.170 -0.193 0.000 0.290 32 I C -0.275 175.888 176.117 0.076 0.000 1.050 32 I CA -0.510 60.769 61.300 -0.035 0.000 1.245 32 I CB 0.148 38.176 38.000 0.046 0.000 1.405 32 I HN 0.711 8.930 8.210 0.219 0.122 0.478 33 D N 9.457 129.809 120.400 -0.080 0.000 2.371 33 D HA 0.029 4.817 4.640 0.246 0.000 0.242 33 D C 0.973 177.365 176.300 0.154 0.000 1.218 33 D CA -1.005 53.034 54.000 0.064 0.000 0.945 33 D CB 1.572 42.330 40.800 -0.070 0.000 1.137 33 D HN 0.361 8.495 8.370 -0.273 0.072 0.464 34 K N 1.360 121.901 120.400 0.235 0.000 2.007 34 K HA -0.374 4.050 4.320 0.172 0.000 0.231 34 K C 0.595 177.249 176.600 0.090 0.000 1.044 34 K CA 3.170 59.556 56.287 0.164 0.000 0.996 34 K CB -0.336 32.255 32.500 0.151 0.000 0.738 34 K HN 0.266 8.716 8.250 0.334 0.000 0.447 35 N N -2.980 115.756 118.700 0.060 0.000 2.238 35 N HA 0.041 4.797 4.740 0.026 0.000 0.235 35 N C -1.824 173.684 175.510 -0.004 0.000 1.209 35 N CA -0.331 52.735 53.050 0.027 0.000 0.879 35 N CB 0.928 39.430 38.487 0.025 0.000 1.136 35 N HN 0.155 8.575 8.380 0.068 0.000 0.517 36 I N -1.444 119.112 120.570 -0.023 0.000 2.730 36 I HA 0.165 4.293 4.170 -0.070 0.000 0.298 36 I C -1.563 174.462 176.117 -0.154 0.000 1.089 36 I CA -1.274 59.979 61.300 -0.079 0.000 1.041 36 I CB 4.182 42.132 38.000 -0.083 0.000 1.235 36 I HN -0.997 7.021 8.210 -0.001 0.192 0.423 37 T N 5.732 120.173 114.554 -0.188 0.000 2.963 37 T HA 0.230 4.389 4.350 -0.318 0.000 0.343 37 T C -1.057 173.428 174.700 -0.358 0.000 1.146 37 T CA -0.330 61.612 62.100 -0.262 0.000 1.016 37 T CB 0.257 69.029 68.868 -0.159 0.000 1.046 37 T HN 0.164 8.314 8.240 -0.150 0.000 0.496 38 Q N 4.627 124.030 119.800 -0.662 0.000 2.333 38 Q HA 0.390 4.508 4.340 -0.370 0.000 0.266 38 Q C -1.623 173.940 176.000 -0.729 0.000 1.053 38 Q CA -2.144 53.268 55.803 -0.652 0.000 0.890 38 Q CB 4.398 32.755 28.738 -0.634 0.000 1.337 38 Q HN 0.227 7.938 8.270 -0.931 0.000 0.474 39 C N -3.142 115.965 119.300 -0.322 0.000 2.719 39 C HA 0.850 5.246 4.460 -0.106 0.000 0.327 39 C C -0.993 174.041 174.990 0.073 0.000 1.238 39 C CA -2.830 56.139 59.018 -0.082 0.000 1.727 39 C CB 2.610 30.362 27.740 0.020 0.000 2.256 39 C HN 0.197 8.299 8.230 -0.214 0.000 0.489 40 F N 0.702 120.831 119.950 0.298 0.000 2.378 40 F HA 0.027 4.651 4.527 0.163 0.000 0.319 40 F C 0.210 176.073 175.800 0.105 0.000 1.155 40 F CA 1.094 59.201 58.000 0.178 0.000 1.157 40 F CB 0.898 39.971 39.000 0.122 0.000 1.252 40 F HN -0.379 8.191 8.300 0.450 0.000 0.550 41 D N 0.166 120.722 120.400 0.260 0.000 2.354 41 D HA -0.044 4.665 4.640 0.114 0.000 0.238 41 D C 1.651 178.029 176.300 0.129 0.000 1.250 41 D CA 1.156 55.242 54.000 0.143 0.000 0.911 41 D CB 1.142 41.998 40.800 0.094 0.000 1.163 41 D HN 0.084 8.628 8.370 0.289 0.000 0.456 42 K N 0.451 120.901 120.400 0.084 0.000 2.283 42 K HA -0.273 4.099 4.320 0.086 0.000 0.202 42 K C 0.804 177.432 176.600 0.047 0.000 1.048 42 K CA 3.010 59.339 56.287 0.068 0.000 0.948 42 K CB -0.269 32.260 32.500 0.048 0.000 0.742 42 K HN 0.420 8.711 8.250 0.069 0.000 0.458 43 M N -6.376 113.246 119.600 0.037 0.000 2.357 43 M HA 0.240 4.722 4.480 0.003 0.000 0.266 43 M C 0.750 177.040 176.300 -0.016 0.000 1.095 43 M CA 2.869 58.175 55.300 0.009 0.000 1.156 43 M CB -0.618 31.986 32.600 0.007 0.000 1.365 43 M HN -0.459 7.817 8.290 0.047 0.043 0.447 44 T N 1.954 116.509 114.554 0.002 0.000 2.896 44 T HA -0.228 4.056 4.350 -0.110 0.000 0.263 44 T C 1.925 176.542 174.700 -0.138 0.000 1.050 44 T CA 3.409 65.469 62.100 -0.067 0.000 1.140 44 T CB -0.856 68.011 68.868 -0.001 0.000 0.877 44 T HN -0.409 7.780 8.240 0.046 0.078 0.457 45 N N 1.884 120.589 118.700 0.009 0.000 2.096 45 N HA -0.399 4.410 4.740 0.116 0.000 0.195 45 N C 1.899 177.320 175.510 -0.148 0.000 1.017 45 N CA 3.569 56.650 53.050 0.050 0.000 0.870 45 N CB 0.123 38.719 38.487 0.182 0.000 1.024 45 N HN 0.314 8.638 8.380 0.089 0.110 0.434 46 M N -3.806 115.720 119.600 -0.123 0.000 2.193 46 M HA 0.067 4.707 4.480 -0.135 -0.242 0.265 46 M C 1.551 177.687 176.300 -0.273 0.000 1.071 46 M CA 3.256 58.462 55.300 -0.157 0.000 1.140 46 M CB 0.258 32.815 32.600 -0.072 0.000 1.369 46 M HN -0.714 7.522 8.290 -0.066 0.014 0.423 47 K N 0.200 120.447 120.400 -0.255 0.000 2.242 47 K HA -0.392 3.811 4.320 -0.195 0.000 0.206 47 K C 2.488 178.845 176.600 -0.405 0.000 1.045 47 K CA 3.019 59.146 56.287 -0.267 0.000 0.930 47 K CB -0.510 31.852 32.500 -0.230 0.000 0.726 47 K HN -0.680 7.375 8.250 -0.198 0.077 0.462 48 L N -3.857 116.956 121.223 -0.682 0.000 2.130 48 L HA -0.220 3.686 4.340 -0.723 0.000 0.200 48 L C 1.532 177.714 176.870 -1.147 0.000 1.075 48 L CA 2.567 56.768 54.840 -1.066 0.000 0.768 48 L CB 0.008 41.097 42.059 -1.616 0.000 0.933 48 L HN -0.545 7.229 8.230 -0.685 0.046 0.451 49 E N 0.868 120.338 120.200 -1.217 0.000 2.097 49 E HA -0.444 4.058 4.350 0.253 0.000 0.196 49 E C 2.383 178.982 176.600 -0.001 0.000 1.000 49 E CA 3.327 59.595 56.400 -0.220 0.000 0.804 49 E CB -0.336 29.469 29.700 0.175 0.000 0.740 49 E HN -0.721 6.809 8.360 -1.382 0.000 0.454 50 V N -4.212 115.635 119.914 -0.113 0.000 2.469 50 V HA -0.400 3.732 4.120 0.019 0.000 0.251 50 V C 1.753 177.841 176.094 -0.011 0.000 1.064 50 V CA 3.663 65.941 62.300 -0.037 0.000 1.066 50 V CB -0.323 31.455 31.823 -0.075 0.000 0.667 50 V HN 0.395 8.448 8.190 -0.220 0.006 0.461 51 A N -0.195 122.583 122.820 -0.070 0.000 1.970 51 A HA -0.204 4.094 4.320 -0.037 0.000 0.216 51 A C 0.749 178.372 177.584 0.064 0.000 1.170 51 A CA 2.530 54.543 52.037 -0.039 0.000 0.645 51 A CB -0.618 18.317 19.000 -0.107 0.000 0.816 51 A HN -0.330 7.576 8.150 -0.180 0.137 0.447 52 W N -2.289 118.997 121.300 -0.022 0.000 2.518 52 W HA -0.270 4.462 4.660 0.121 0.000 0.273 52 W C 1.316 177.899 176.519 0.107 0.000 1.247 52 W CA 2.843 60.268 57.345 0.134 0.000 1.288 52 W CB 0.754 30.469 29.460 0.425 0.000 1.107 52 W HN -0.186 8.015 8.180 0.211 0.106 0.586 53 K N -3.113 117.582 120.400 0.491 0.000 2.211 53 K HA -0.146 4.474 4.320 0.499 0.000 0.201 53 K C 1.352 178.022 176.600 0.117 0.000 1.052 53 K CA 1.201 57.708 56.287 0.366 0.000 0.973 53 K CB -0.055 32.628 32.500 0.305 0.000 0.766 53 K HN -0.242 8.222 8.250 0.396 0.023 0.466 54 A N -1.536 121.323 122.820 0.065 0.000 2.239 54 A HA -0.072 4.257 4.320 0.015 0.000 0.209 54 A C -0.926 176.636 177.584 -0.036 0.000 1.171 54 A CA 0.196 52.238 52.037 0.009 0.000 0.768 54 A CB -0.209 18.790 19.000 -0.003 0.000 0.790 54 A HN -0.473 7.730 8.150 0.088 0.000 0.478 55 K N -6.206 114.144 120.400 -0.084 0.000 3.117 55 K HA -0.397 3.776 4.320 -0.244 0.000 0.269 55 K C -0.612 175.919 176.600 -0.116 0.000 1.098 55 K CA 0.843 57.043 56.287 -0.145 0.000 0.785 55 K CB -2.652 29.785 32.500 -0.106 0.000 1.242 55 K HN -0.217 7.875 8.250 -0.077 0.113 0.491 56 K N -1.610 118.732 120.400 -0.097 0.000 2.138 56 K HA -0.050 4.232 4.320 -0.062 0.000 0.251 56 K C 0.097 176.650 176.600 -0.078 0.000 1.015 56 K CA -0.639 55.605 56.287 -0.071 0.000 0.917 56 K CB 0.717 33.185 32.500 -0.053 0.000 1.021 56 K HN -0.266 7.915 8.250 -0.089 0.016 0.485 57 K N -1.283 119.085 120.400 -0.054 0.000 2.202 57 K HA -0.118 4.169 4.320 -0.054 0.000 0.201 57 K C -1.422 175.165 176.600 -0.021 0.000 1.051 57 K CA 1.664 57.925 56.287 -0.043 0.000 0.977 57 K CB 0.751 33.230 32.500 -0.035 0.000 0.792 57 K HN 0.396 8.618 8.250 -0.047 0.000 0.469 58 D N -7.057 113.330 120.400 -0.022 0.000 2.706 58 D HA 0.334 5.082 4.640 0.007 -0.104 0.227 58 D C -1.303 174.979 176.300 -0.029 0.000 1.233 58 D CA -0.953 53.041 54.000 -0.010 0.000 0.768 58 D CB 2.809 43.608 40.800 -0.002 0.000 1.490 58 D HN -0.788 7.564 8.370 -0.031 0.000 0.458 59 T N 0.414 114.945 114.554 -0.038 0.000 2.861 59 T HA 0.302 4.617 4.350 -0.059 0.000 0.287 59 T C -1.172 173.496 174.700 -0.053 0.000 1.003 59 T CA -1.760 60.299 62.100 -0.069 0.000 0.977 59 T CB 2.042 70.831 68.868 -0.132 0.000 0.996 59 T HN 0.791 8.917 8.240 -0.023 0.100 0.448 60 V N 8.598 128.488 119.914 -0.041 0.000 2.509 60 V HA 0.750 5.105 4.120 0.024 -0.221 0.284 60 V C -0.618 175.460 176.094 -0.026 0.000 1.047 60 V CA -1.460 60.836 62.300 -0.007 0.000 0.952 60 V CB 0.784 32.609 31.823 0.003 0.000 0.988 60 V HN 0.331 8.493 8.190 -0.046 0.000 0.469 61 V N 2.170 122.092 119.914 0.014 0.000 3.049 61 V HA 0.543 4.640 4.120 -0.038 0.000 0.309 61 V C -1.503 174.628 176.094 0.063 0.000 1.148 61 V CA -2.973 59.318 62.300 -0.016 0.000 0.990 61 V CB 3.490 35.232 31.823 -0.135 0.000 1.039 61 V HN 0.528 8.767 8.190 0.081 0.000 0.430 62 Q N 2.592 122.417 119.800 0.041 0.000 2.344 62 Q HA -0.011 4.505 4.340 0.099 -0.117 0.253 62 Q C -0.545 175.468 176.000 0.023 0.000 1.050 62 Q CA 0.636 56.473 55.803 0.058 0.000 0.912 62 Q CB -0.664 28.100 28.738 0.042 0.000 1.258 62 Q HN 0.386 8.663 8.270 0.012 0.000 0.443 63 I N 3.748 124.292 120.570 -0.043 0.000 2.389 63 I HA 0.185 4.280 4.170 -0.124 0.000 0.288 63 I C -0.519 175.518 176.117 -0.134 0.000 0.999 63 I CA -0.934 60.234 61.300 -0.220 0.000 1.129 63 I CB 1.473 39.111 38.000 -0.603 0.000 1.288 63 I HN 0.512 8.645 8.210 0.019 0.089 0.444 64 H N 7.901 126.832 119.070 -0.231 0.000 2.862 64 H HA -0.306 4.185 4.556 -0.108 0.000 0.290 64 H C -1.214 174.088 175.328 -0.043 0.000 1.211 64 H CA 0.806 56.773 56.048 -0.134 0.000 1.140 64 H CB -1.839 27.834 29.762 -0.149 0.000 1.341 64 H HN 0.621 8.967 8.280 0.109 0.000 0.392 65 N N -7.605 111.140 118.700 0.075 0.000 2.776 65 N HA -0.401 4.371 4.740 0.053 0.000 0.250 65 N C -1.547 174.028 175.510 0.109 0.000 1.112 65 N CA 0.937 54.029 53.050 0.071 0.000 0.733 65 N CB -1.148 37.372 38.487 0.055 0.000 1.097 65 N HN 0.439 8.831 8.380 0.050 0.018 0.558 66 Q N -4.339 115.548 119.800 0.145 0.000 2.284 66 Q HA 0.240 4.689 4.340 0.183 0.000 0.269 66 Q C -1.773 174.434 176.000 0.344 0.000 1.026 66 Q CA -1.818 54.131 55.803 0.242 0.000 0.831 66 Q CB 3.109 32.067 28.738 0.367 0.000 1.322 66 Q HN -0.765 7.420 8.270 0.106 0.149 0.419 67 D N 1.736 122.296 120.400 0.266 0.000 2.458 67 D HA -0.200 4.706 4.640 0.216 -0.136 0.243 67 D C -1.095 175.450 176.300 0.408 0.000 1.146 67 D CA 0.870 55.020 54.000 0.249 0.000 0.877 67 D CB 0.100 40.969 40.800 0.114 0.000 1.176 67 D HN 0.169 8.650 8.370 0.185 0.000 0.461 68 F N 1.445 121.416 119.950 0.034 0.000 2.577 68 F HA 0.147 4.688 4.527 0.023 0.000 0.318 68 F C -0.648 175.163 175.800 0.019 0.000 1.065 68 F CA -1.626 56.399 58.000 0.041 0.000 0.929 68 F CB 4.737 43.805 39.000 0.113 0.000 1.237 68 F HN 0.381 8.789 8.300 0.353 0.104 0.468 69 T N 5.488 120.092 114.554 0.083 0.000 2.781 69 T HA 0.155 4.531 4.350 0.044 0.000 0.305 69 T C -1.259 173.494 174.700 0.088 0.000 1.001 69 T CA 0.396 62.522 62.100 0.044 0.000 0.950 69 T CB 0.296 69.148 68.868 -0.027 0.000 0.955 69 T HN 0.873 8.976 8.240 -0.050 0.107 0.471 70 V N 9.412 129.381 119.914 0.091 0.000 2.348 70 V HA 0.012 4.373 4.120 0.169 -0.139 0.270 70 V C -1.944 174.200 176.094 0.084 0.000 1.037 70 V CA -0.745 61.625 62.300 0.116 0.000 0.872 70 V CB 0.422 32.296 31.823 0.084 0.000 1.002 70 V HN 0.820 8.945 8.190 0.058 0.100 0.464 71 D N 7.368 127.830 120.400 0.104 0.000 2.280 71 D HA 0.322 4.996 4.640 0.056 0.000 0.243 71 D C 0.546 176.929 176.300 0.138 0.000 1.129 71 D CA -0.286 53.766 54.000 0.086 0.000 0.848 71 D CB 1.841 42.679 40.800 0.063 0.000 1.107 71 D HN 0.186 8.629 8.370 0.121 0.000 0.471 72 L N 5.546 126.847 121.223 0.130 0.000 2.072 72 L HA -0.271 4.278 4.340 0.349 0.000 0.205 72 L C 0.956 177.915 176.870 0.148 0.000 1.079 72 L CA 2.495 57.461 54.840 0.209 0.000 0.752 72 L CB 0.057 42.205 42.059 0.148 0.000 0.906 72 L HN -0.133 8.143 8.230 0.077 0.000 0.436 73 S N -3.358 112.377 115.700 0.058 0.000 2.378 73 S HA -0.349 4.123 4.470 0.002 0.000 0.229 73 S C 1.413 176.058 174.600 0.075 0.000 1.052 73 S CA 2.939 61.160 58.200 0.035 0.000 1.084 73 S CB 0.293 63.500 63.200 0.011 0.000 0.950 73 S HN -0.471 7.860 8.310 0.035 0.000 0.440 74 T N -2.331 112.277 114.554 0.089 0.000 3.014 74 T HA 0.039 4.441 4.350 0.086 0.000 0.250 74 T C -0.686 174.096 174.700 0.137 0.000 1.060 74 T CA 0.156 62.314 62.100 0.096 0.000 1.040 74 T CB 0.906 69.818 68.868 0.072 0.000 0.971 74 T HN -0.602 7.850 8.240 0.085 -0.162 0.497 75 N N -0.570 118.239 118.700 0.181 0.000 2.753 75 N HA -0.368 4.635 4.740 0.307 -0.079 0.252 75 N C -1.874 173.771 175.510 0.226 0.000 1.071 75 N CA 1.179 54.376 53.050 0.244 0.000 0.690 75 N CB -2.492 36.136 38.487 0.235 0.000 0.906 75 N HN 0.247 8.543 8.380 0.170 0.186 0.552 76 T N -0.574 114.101 114.554 0.202 0.000 2.952 76 T HA 0.358 4.965 4.350 0.243 -0.111 0.305 76 T C -1.843 172.971 174.700 0.190 0.000 1.064 76 T CA -0.090 62.126 62.100 0.194 0.000 1.008 76 T CB 3.690 72.633 68.868 0.124 0.000 1.078 76 T HN -0.272 8.077 8.240 0.181 0.000 0.459 77 A N 5.974 128.945 122.820 0.251 0.000 2.304 77 A HA 0.767 5.424 4.320 0.226 -0.202 0.301 77 A C -1.011 176.610 177.584 0.062 0.000 1.132 77 A CA -1.927 50.268 52.037 0.264 0.000 0.819 77 A CB 1.972 21.312 19.000 0.565 0.000 1.094 77 A HN 0.916 9.122 8.150 0.313 0.132 0.492 78 T N 1.693 116.250 114.554 0.004 0.000 2.932 78 T HA 0.555 4.895 4.350 -0.301 -0.171 0.318 78 T C -1.972 172.421 174.700 -0.513 0.000 1.265 78 T CA -0.403 61.560 62.100 -0.229 0.000 1.036 78 T CB 3.625 72.400 68.868 -0.155 0.000 1.209 78 T HN 0.084 8.267 8.240 0.081 0.105 0.484 79 A N 2.250 124.592 122.820 -0.796 0.000 2.498 79 A HA 0.697 4.564 4.320 -0.755 0.000 0.298 79 A C -2.141 175.153 177.584 -0.484 0.000 1.075 79 A CA -2.563 48.889 52.037 -0.975 0.000 0.714 79 A CB 2.225 19.912 19.000 -2.188 0.000 1.299 79 A HN -0.005 7.775 8.150 -0.617 0.000 0.407 80 P HA -0.078 4.246 4.420 -0.159 0.000 0.239 80 P C -0.551 176.666 177.300 -0.138 0.000 1.184 80 P CA 1.706 64.696 63.100 -0.183 0.000 0.760 80 P CB -0.131 31.491 31.700 -0.131 0.000 0.884 81 Q N -1.890 117.812 119.800 -0.164 0.000 2.204 81 Q HA 0.002 4.320 4.340 -0.037 0.000 0.198 81 Q C 0.642 176.614 176.000 -0.047 0.000 0.946 81 Q CA 0.375 56.140 55.803 -0.063 0.000 0.859 81 Q CB 0.700 29.445 28.738 0.010 0.000 0.946 81 Q HN 0.063 8.057 8.270 -0.282 0.107 0.474 82 G N -0.908 107.838 108.800 -0.090 0.000 2.188 82 G HA2 -0.199 3.711 3.960 -0.083 0.000 0.112 82 G HA3 -0.199 3.746 3.960 -0.025 0.000 0.112 82 G C -1.858 173.017 174.900 -0.042 0.000 1.048 82 G CA -0.488 44.576 45.100 -0.060 0.000 0.720 82 G HN -0.451 7.735 8.290 -0.173 0.000 0.487 83 Q N -0.395 119.353 119.800 -0.086 0.000 2.323 83 Q HA 0.430 4.736 4.340 -0.056 0.000 0.271 83 Q C -1.951 173.810 176.000 -0.399 0.000 1.048 83 Q CA -1.072 54.680 55.803 -0.084 0.000 0.792 83 Q CB 3.675 32.555 28.738 0.237 0.000 1.280 83 Q HN -0.466 7.698 8.270 -0.177 0.000 0.441 84 T N -1.357 112.855 114.554 -0.570 0.000 2.900 84 T HA 0.509 4.582 4.350 -0.705 -0.146 0.295 84 T C -1.248 173.041 174.700 -0.684 0.000 1.044 84 T CA -2.042 59.676 62.100 -0.637 0.000 0.995 84 T CB 2.459 71.190 68.868 -0.229 0.000 1.072 84 T HN 0.018 8.048 8.240 -0.350 0.000 0.473 85 F N -0.939 119.129 119.950 0.197 0.000 2.706 85 F HA 0.479 5.176 4.527 0.151 -0.079 0.328 85 F C -0.716 175.202 175.800 0.195 0.000 1.123 85 F CA -2.386 55.729 58.000 0.192 0.000 0.978 85 F CB 2.914 42.064 39.000 0.249 0.000 1.404 85 F HN 0.369 8.408 8.300 -0.237 0.119 0.497 86 T N 2.969 117.762 114.554 0.398 0.000 2.812 86 T HA 0.328 4.954 4.350 0.270 -0.115 0.282 86 T C -0.813 174.086 174.700 0.331 0.000 0.990 86 T CA -0.199 62.074 62.100 0.289 0.000 0.960 86 T CB 1.287 70.266 68.868 0.185 0.000 0.948 86 T HN 0.050 8.541 8.240 0.418 0.000 0.438 87 V N 2.920 123.050 119.914 0.361 0.000 2.481 87 V HA 0.784 5.413 4.120 0.491 -0.214 0.286 87 V C -0.799 175.445 176.094 0.250 0.000 1.042 87 V CA -2.443 60.116 62.300 0.432 0.000 0.928 87 V CB 1.053 33.227 31.823 0.585 0.000 0.986 87 V HN 0.303 8.570 8.190 0.330 0.121 0.462 88 Q N 4.845 124.728 119.800 0.138 0.000 2.365 88 Q HA 0.388 4.685 4.340 -0.072 0.000 0.269 88 Q C -1.715 174.052 176.000 -0.389 0.000 1.061 88 Q CA -2.217 53.539 55.803 -0.079 0.000 0.816 88 Q CB 3.612 32.322 28.738 -0.047 0.000 1.325 88 Q HN 0.478 8.882 8.270 0.223 0.000 0.446 89 R N 3.671 123.810 120.500 -0.602 0.000 2.294 89 R HA 0.544 4.189 4.340 -1.396 -0.142 0.319 89 R C -0.741 175.224 176.300 -0.558 0.000 0.984 89 R CA -0.528 54.980 56.100 -0.986 0.000 0.861 89 R CB 0.988 30.552 30.300 -1.226 0.000 1.104 89 R HN 0.261 8.283 8.270 -0.413 0.000 0.451 90 L N 7.311 128.249 121.223 -0.475 0.000 2.386 90 L HA 0.386 4.584 4.340 -0.236 0.000 0.271 90 L C -1.391 175.361 176.870 -0.197 0.000 0.993 90 L CA -0.746 53.938 54.840 -0.261 0.000 0.819 90 L CB 3.042 45.000 42.059 -0.168 0.000 1.294 90 L HN 0.699 8.580 8.230 -0.583 0.000 0.414 91 V N 3.254 123.090 119.914 -0.130 0.000 2.406 91 V HA 0.015 4.126 4.120 -0.016 0.000 0.272 91 V C -0.350 175.736 176.094 -0.014 0.000 1.043 91 V CA -0.334 61.943 62.300 -0.039 0.000 0.915 91 V CB 0.747 32.564 31.823 -0.009 0.000 0.988 91 V HN 0.291 8.402 8.190 -0.132 0.000 0.466 92 K N 7.663 128.085 120.400 0.036 0.000 2.278 92 K HA -0.053 4.250 4.320 -0.029 0.000 0.289 92 K C -1.111 175.429 176.600 -0.100 0.000 1.080 92 K CA -0.374 55.910 56.287 -0.005 0.000 0.934 92 K CB -1.804 30.719 32.500 0.039 0.000 1.093 92 K HN 0.381 8.691 8.250 0.100 0.000 0.459 93 A N 5.604 128.351 122.820 -0.121 0.000 2.517 93 A HA 0.144 4.312 4.320 -0.254 0.000 0.297 93 A C -1.370 176.144 177.584 -0.118 0.000 1.050 93 A CA -0.282 51.644 52.037 -0.185 0.000 0.694 93 A CB 1.383 20.256 19.000 -0.212 0.000 1.277 93 A HN -0.014 8.085 8.150 -0.084 0.000 0.400 94 S N 2.137 117.768 115.700 -0.116 0.000 2.733 94 S HA 0.355 4.785 4.470 -0.067 0.000 0.294 94 S C -1.028 173.529 174.600 -0.071 0.000 1.149 94 S CA 0.232 58.385 58.200 -0.078 0.000 1.034 94 S CB 0.806 63.968 63.200 -0.063 0.000 1.015 94 S HN 0.276 8.499 8.310 -0.145 0.000 0.486 95 G N 2.772 111.539 108.800 -0.056 0.000 2.473 95 G HA2 0.073 4.009 3.960 -0.039 0.000 0.298 95 G HA3 0.073 4.003 3.960 -0.049 0.000 0.298 95 G C -3.278 171.602 174.900 -0.034 0.000 1.575 95 G CA 0.090 45.163 45.100 -0.045 0.000 0.846 95 G HN -0.053 8.206 8.290 -0.052 0.000 0.585 96 P HA 0.067 4.475 4.420 -0.020 0.000 0.268 96 P C -1.139 176.151 177.300 -0.017 0.000 1.282 96 P CA -0.178 62.910 63.100 -0.020 0.000 0.880 96 P CB 0.065 31.756 31.700 -0.016 0.000 0.971 97 S N 2.823 118.514 115.700 -0.016 0.000 2.547 97 S HA 0.230 4.694 4.470 -0.010 0.000 0.281 97 S C -0.270 174.324 174.600 -0.010 0.000 1.118 97 S CA -0.069 58.123 58.200 -0.012 0.000 0.947 97 S CB 2.588 65.780 63.200 -0.014 0.000 1.053 97 S HN 0.130 8.429 8.310 -0.018 0.000 0.482 98 S N 2.798 118.495 115.700 -0.006 0.000 2.510 98 S HA 0.153 4.619 4.470 -0.006 0.000 0.230 98 S C 0.786 175.384 174.600 -0.002 0.000 1.066 98 S CA 0.229 58.426 58.200 -0.005 0.000 0.941 98 S CB 0.222 63.420 63.200 -0.003 0.000 0.829 98 S HN 0.402 8.709 8.310 -0.005 0.000 0.530 99 G N 0.000 108.800 108.800 -0.000 0.000 5.446 99 G HA2 0.000 nan 3.960 nan 0.000 0.244 99 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 99 G CA 0.000 45.102 45.100 0.003 0.000 0.502 99 G HN 0.000 8.290 8.290 -0.000 0.000 0.925