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 1lum_1_A DATA FIRST_RESID 4 DATA SEQUENCE NNLETYEWYN KSISRDKAEK LLLDTGKEGA FMVRDSRTPG TYTVSVFTKA DATA SEQUENCE IISENPCIKH YHIKETNDSP KRYYVAEKYV FDSIPLLIQY HQYNGGGLVT DATA SEQUENCE RLRYPVCG 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 4 N HA 0.000 4.786 4.740 0.076 0.000 0.220 4 N C 0.000 175.551 175.510 0.068 0.000 1.280 4 N CA 0.000 53.100 53.050 0.084 0.000 0.885 4 N CB 0.000 38.555 38.487 0.113 0.000 1.341 5 N N 1.172 119.909 118.700 0.061 0.000 2.360 5 N HA -0.226 4.588 4.740 0.123 0.000 0.292 5 N C 0.276 175.715 175.510 -0.120 0.000 1.330 5 N CA 0.381 53.454 53.050 0.037 0.000 1.009 5 N CB -0.440 38.080 38.487 0.054 0.000 1.419 5 N HN -0.057 8.362 8.380 0.065 0.000 0.487 6 L N 3.113 124.161 121.223 -0.292 0.000 2.451 6 L HA -0.452 3.960 4.340 0.121 0.000 0.249 6 L C -0.378 176.196 176.870 -0.492 0.000 1.106 6 L CA 2.426 56.982 54.840 -0.473 0.000 0.821 6 L CB -0.586 40.539 42.059 -1.557 0.000 0.966 6 L HN -0.103 7.952 8.230 -0.292 0.000 0.414 7 E N -2.483 117.305 120.200 -0.686 0.000 2.497 7 E HA -0.319 4.168 4.350 0.230 0.000 0.223 7 E C -0.897 175.514 176.600 -0.314 0.000 1.892 7 E CA 0.693 57.014 56.400 -0.132 0.000 0.805 7 E CB -1.404 28.295 29.700 -0.001 0.000 0.957 7 E HN 0.024 7.296 8.360 -1.814 0.000 0.326 8 T N -3.657 110.644 114.554 -0.422 0.000 5.207 8 T HA -0.143 3.996 4.350 -0.352 0.000 0.272 8 T C -1.783 172.475 174.700 -0.736 0.000 2.057 8 T CA 0.288 62.051 62.100 -0.561 0.000 2.314 8 T CB -0.024 68.449 68.868 -0.658 0.000 0.531 8 T HN -0.250 7.805 8.240 -0.308 0.000 0.427 9 Y N 0.918 120.828 120.300 -0.649 0.000 2.327 9 Y HA 0.086 4.272 4.550 -0.607 0.000 0.336 9 Y C 0.736 176.146 175.900 -0.816 0.000 1.035 9 Y CA -1.623 55.854 58.100 -1.039 0.000 1.165 9 Y CB 0.522 37.317 38.460 -2.775 0.000 1.181 9 Y HN -0.318 7.494 8.280 -0.780 0.000 0.494 10 E N 4.562 124.566 120.200 -0.326 0.000 2.253 10 E HA -0.499 3.738 4.350 -0.189 0.000 0.202 10 E C -0.312 176.154 176.600 -0.223 0.000 1.014 10 E CA 2.909 59.183 56.400 -0.210 0.000 0.823 10 E CB -0.589 29.027 29.700 -0.140 0.000 0.736 10 E HN 0.616 8.860 8.360 -0.194 0.000 0.478 11 W N -8.089 113.137 121.300 -0.124 0.000 2.576 11 W HA -0.013 4.565 4.660 -0.577 -0.265 0.270 11 W C -0.360 175.958 176.519 -0.335 0.000 1.255 11 W CA -2.115 54.931 57.345 -0.498 0.000 1.314 11 W CB -0.240 28.521 29.460 -1.165 0.000 1.101 11 W HN -0.557 7.252 8.180 -0.555 0.038 0.595 12 Y N 2.894 122.944 120.300 -0.417 0.000 2.425 12 Y HA -0.304 4.404 4.550 0.088 -0.105 0.331 12 Y C -1.624 174.189 175.900 -0.146 0.000 1.157 12 Y CA 2.205 60.183 58.100 -0.204 0.000 1.372 12 Y CB 0.600 38.841 38.460 -0.364 0.000 1.253 12 Y HN 0.009 7.708 8.280 -0.739 0.137 0.536 13 N N 7.395 125.707 118.700 -0.646 0.000 2.609 13 N HA 0.172 4.716 4.740 -0.328 0.000 0.268 13 N C -1.861 173.293 175.510 -0.593 0.000 1.106 13 N CA -1.209 51.558 53.050 -0.470 0.000 0.823 13 N CB 2.422 40.734 38.487 -0.292 0.000 1.263 13 N HN 0.536 8.266 8.380 -0.905 0.107 0.533 14 K N 3.462 123.573 120.400 -0.481 0.000 2.380 14 K HA -0.028 4.077 4.320 -0.357 0.000 0.267 14 K C 0.086 176.590 176.600 -0.160 0.000 0.990 14 K CA 0.309 56.437 56.287 -0.265 0.000 0.946 14 K CB -0.031 32.464 32.500 -0.008 0.000 0.937 14 K HN 0.078 8.127 8.250 -0.336 0.000 0.491 15 S N -3.166 112.477 115.700 -0.096 0.000 3.119 15 S HA -0.339 4.098 4.470 -0.056 0.000 0.298 15 S C -0.184 174.353 174.600 -0.106 0.000 1.294 15 S CA 1.548 59.703 58.200 -0.076 0.000 1.091 15 S CB -0.303 62.866 63.200 -0.052 0.000 1.271 15 S HN 0.420 8.695 8.310 -0.059 0.000 0.693 16 I N -0.762 119.717 120.570 -0.152 0.000 3.112 16 I HA -0.213 3.871 4.170 -0.144 0.000 0.284 16 I C -1.204 174.819 176.117 -0.156 0.000 1.227 16 I CA 1.488 62.690 61.300 -0.163 0.000 1.369 16 I CB 0.696 38.571 38.000 -0.208 0.000 1.376 16 I HN -0.857 7.121 8.210 -0.190 0.118 0.608 17 S N -0.861 114.739 115.700 -0.167 0.000 2.810 17 S HA 0.222 4.590 4.470 -0.170 0.000 0.315 17 S C 0.737 175.181 174.600 -0.261 0.000 1.138 17 S CA -1.486 56.608 58.200 -0.177 0.000 0.889 17 S CB 2.727 65.849 63.200 -0.131 0.000 1.236 17 S HN -0.187 8.024 8.310 -0.165 0.000 0.548 18 R N -0.153 120.175 120.500 -0.285 0.000 2.115 18 R HA -0.201 3.648 4.340 -0.818 0.000 0.226 18 R C 0.775 176.869 176.300 -0.342 0.000 1.100 18 R CA 3.352 59.161 56.100 -0.485 0.000 0.980 18 R CB -0.473 29.638 30.300 -0.315 0.000 0.875 18 R HN 0.478 8.623 8.270 -0.208 0.000 0.445 19 D N 0.517 120.815 120.400 -0.169 0.000 2.103 19 D HA -0.024 4.871 4.640 -0.047 -0.283 0.199 19 D C 2.051 178.299 176.300 -0.087 0.000 0.978 19 D CA 3.334 57.282 54.000 -0.087 0.000 0.829 19 D CB -0.461 40.304 40.800 -0.058 0.000 0.981 19 D HN 0.353 8.631 8.370 -0.153 0.000 0.464 20 K N -0.008 120.325 120.400 -0.111 0.000 2.009 20 K HA -0.264 4.009 4.320 -0.078 0.000 0.210 20 K C 1.899 178.435 176.600 -0.108 0.000 1.049 20 K CA 2.861 59.087 56.287 -0.101 0.000 0.929 20 K CB -0.580 31.854 32.500 -0.110 0.000 0.714 20 K HN -0.005 8.170 8.250 -0.125 0.000 0.440 21 A N -0.583 122.148 122.820 -0.149 0.000 1.892 21 A HA -0.406 3.837 4.320 -0.129 0.000 0.218 21 A C 1.851 179.406 177.584 -0.048 0.000 1.188 21 A CA 3.472 55.431 52.037 -0.130 0.000 0.631 21 A CB -0.783 18.107 19.000 -0.183 0.000 0.822 21 A HN -0.445 7.590 8.150 -0.192 0.000 0.447 22 E N -1.681 118.524 120.200 0.008 0.000 2.058 22 E HA -0.505 3.970 4.350 0.209 0.000 0.194 22 E C 2.309 178.936 176.600 0.045 0.000 0.997 22 E CA 3.381 59.853 56.400 0.120 0.000 0.801 22 E CB -0.350 29.445 29.700 0.157 0.000 0.746 22 E HN -0.566 7.757 8.360 -0.062 0.000 0.450 23 K N 0.831 121.226 120.400 -0.008 0.000 2.009 23 K HA -0.351 3.963 4.320 -0.009 0.000 0.210 23 K C 2.608 179.163 176.600 -0.076 0.000 1.049 23 K CA 3.279 59.547 56.287 -0.031 0.000 0.929 23 K CB -0.180 32.296 32.500 -0.040 0.000 0.714 23 K HN -0.063 8.102 8.250 -0.021 0.072 0.440 24 L N -2.482 118.684 121.223 -0.095 0.000 2.083 24 L HA -0.278 3.995 4.340 -0.113 0.000 0.209 24 L C 2.346 179.091 176.870 -0.207 0.000 1.083 24 L CA 3.018 57.782 54.840 -0.126 0.000 0.752 24 L CB -0.930 41.058 42.059 -0.120 0.000 0.899 24 L HN 0.384 8.381 8.230 -0.084 0.182 0.433 25 L N -0.091 120.996 121.223 -0.227 0.000 1.976 25 L HA -0.159 3.886 4.340 -0.493 0.000 0.209 25 L C 2.875 179.047 176.870 -1.162 0.000 1.071 25 L CA 2.066 56.593 54.840 -0.520 0.000 0.746 25 L CB -1.700 40.320 42.059 -0.064 0.000 0.890 25 L HN 0.629 8.568 8.230 -0.122 0.219 0.432 26 L N -3.048 117.864 121.223 -0.519 0.000 2.263 26 L HA -0.309 4.036 4.340 0.008 0.000 0.216 26 L C 1.721 178.433 176.870 -0.264 0.000 1.111 26 L CA 2.589 57.298 54.840 -0.218 0.000 0.773 26 L CB -1.116 41.000 42.059 0.095 0.000 0.906 26 L HN 0.772 8.787 8.230 -0.153 0.123 0.439 27 D N -4.017 116.222 120.400 -0.269 0.000 2.162 27 D HA -0.111 4.468 4.640 -0.102 0.000 0.203 27 D C 1.855 178.049 176.300 -0.178 0.000 0.967 27 D CA 2.450 56.353 54.000 -0.163 0.000 0.840 27 D CB 0.858 41.589 40.800 -0.115 0.000 0.972 27 D HN -0.530 7.508 8.370 -0.285 0.161 0.482 28 T N -2.231 112.158 114.554 -0.275 0.000 2.735 28 T HA -0.133 4.184 4.350 -0.056 0.000 0.256 28 T C 1.925 176.531 174.700 -0.156 0.000 1.042 28 T CA 1.756 63.764 62.100 -0.153 0.000 1.147 28 T CB 0.801 69.636 68.868 -0.054 0.000 0.865 28 T HN -0.312 7.596 8.240 -0.390 0.098 0.421 29 G N 1.503 110.070 108.800 -0.388 0.000 2.454 29 G HA2 -0.502 3.728 3.960 0.450 0.000 0.225 29 G HA3 -0.502 3.534 3.960 0.127 0.000 0.225 29 G C -1.431 173.720 174.900 0.419 0.000 1.138 29 G CA 0.462 45.642 45.100 0.134 0.000 0.667 29 G HN 0.240 7.931 8.290 -0.998 0.000 0.512 30 K N 2.952 123.466 120.400 0.189 0.000 2.289 30 K HA -0.380 3.997 4.320 0.094 0.000 0.251 30 K C -0.491 176.297 176.600 0.313 0.000 1.307 30 K CA -0.016 56.383 56.287 0.186 0.000 1.290 30 K CB -1.049 31.537 32.500 0.144 0.000 0.757 30 K HN -0.679 7.529 8.250 0.076 0.088 0.513 31 E N 3.305 123.641 120.200 0.227 0.000 3.102 31 E HA -0.512 4.043 4.350 0.131 -0.126 0.235 31 E C 0.150 176.853 176.600 0.171 0.000 0.995 31 E CA 1.620 58.114 56.400 0.156 0.000 0.950 31 E CB -1.271 28.468 29.700 0.066 0.000 0.905 31 E HN 0.181 8.642 8.360 0.168 0.000 0.553 32 G N 3.042 111.963 108.800 0.201 0.000 2.134 32 G HA2 -0.373 3.643 3.960 0.157 0.000 0.209 32 G HA3 -0.373 3.680 3.960 0.154 0.000 0.209 32 G C -0.689 174.391 174.900 0.299 0.000 0.993 32 G CA -0.408 44.811 45.100 0.199 0.000 0.669 32 G HN 0.718 9.081 8.290 0.198 0.045 0.519 33 A N 0.192 123.266 122.820 0.423 0.000 2.572 33 A HA -0.202 4.518 4.320 0.396 -0.162 0.256 33 A C -1.212 176.550 177.584 0.296 0.000 1.041 33 A CA 0.741 52.999 52.037 0.369 0.000 0.790 33 A CB -0.204 18.964 19.000 0.279 0.000 0.947 33 A HN 0.516 8.939 8.150 0.562 0.064 0.518 34 F N 7.702 127.706 119.950 0.091 0.000 2.420 34 F HA 0.583 5.253 4.527 0.049 -0.114 0.342 34 F C -2.083 173.774 175.800 0.095 0.000 1.113 34 F CA -1.852 56.181 58.000 0.054 0.000 1.059 34 F CB 3.029 42.027 39.000 -0.004 0.000 1.128 34 F HN 0.939 9.289 8.300 0.300 0.131 0.475 35 M N 6.984 126.168 119.600 -0.694 0.000 2.667 35 M HA 0.555 4.680 4.480 -0.670 -0.047 0.286 35 M C -2.087 173.888 176.300 -0.541 0.000 1.270 35 M CA -1.678 53.239 55.300 -0.638 0.000 0.826 35 M CB 4.966 37.414 32.600 -0.253 0.000 1.743 35 M HN 1.101 9.132 8.290 -0.228 0.121 0.460 36 V N 0.534 120.343 119.914 -0.174 0.000 3.049 36 V HA 0.719 5.046 4.120 0.143 -0.121 0.309 36 V C -2.300 173.762 176.094 -0.053 0.000 1.148 36 V CA -1.255 61.128 62.300 0.139 0.000 0.990 36 V CB 5.111 37.384 31.823 0.750 0.000 1.039 36 V HN 1.194 9.211 8.190 -0.174 0.068 0.430 37 R N 2.976 123.496 120.500 0.032 0.000 2.548 37 R HA 0.509 4.817 4.340 -0.344 -0.175 0.280 37 R C -1.947 174.416 176.300 0.104 0.000 1.061 37 R CA -1.870 54.165 56.100 -0.108 0.000 0.915 37 R CB 3.520 33.718 30.300 -0.169 0.000 1.210 37 R HN 1.124 9.408 8.270 0.189 0.099 0.442 38 D N 5.030 125.508 120.400 0.130 0.000 2.423 38 D HA -0.124 4.673 4.640 0.263 0.000 0.238 38 D C -0.716 175.624 176.300 0.067 0.000 1.142 38 D CA 2.006 56.119 54.000 0.188 0.000 0.884 38 D CB 0.889 41.808 40.800 0.198 0.000 1.199 38 D HN 0.465 8.815 8.370 -0.033 0.000 0.438 39 S N 5.904 121.648 115.700 0.073 0.000 2.860 39 S HA 0.001 4.500 4.470 0.047 0.000 0.181 39 S C 0.194 174.801 174.600 0.011 0.000 0.763 39 S CA 0.714 58.979 58.200 0.107 0.000 0.829 39 S CB 1.730 65.228 63.200 0.496 0.000 0.793 39 S HN -0.258 8.041 8.310 -0.018 0.000 0.614 40 R N -1.345 119.133 120.500 -0.038 0.000 1.507 40 R HA -0.077 4.221 4.340 -0.070 0.000 0.044 40 R C -0.205 176.054 176.300 -0.069 0.000 0.803 40 R CA 0.461 56.529 56.100 -0.054 0.000 3.420 40 R CB -0.300 29.987 30.300 -0.022 0.000 0.729 40 R HN 0.126 8.355 8.270 -0.067 0.000 0.578 41 T N 3.687 118.203 114.554 -0.063 0.000 3.326 41 T HA -0.017 4.306 4.350 -0.045 0.000 0.444 41 T C -1.075 173.561 174.700 -0.106 0.000 1.077 41 T CA 1.015 63.071 62.100 -0.073 0.000 1.154 41 T CB 0.133 68.957 68.868 -0.074 0.000 1.282 41 T HN -0.178 8.043 8.240 -0.032 0.000 0.501 42 P HA -0.208 4.184 4.420 -0.047 0.000 0.226 42 P C -0.815 176.402 177.300 -0.138 0.000 1.139 42 P CA 1.142 64.190 63.100 -0.087 0.000 0.777 42 P CB -0.059 31.599 31.700 -0.070 0.000 0.757 43 G N -4.712 103.950 108.800 -0.230 0.000 2.148 43 G HA2 -0.267 3.509 3.960 -0.307 0.000 0.157 43 G HA3 -0.267 3.622 3.960 -0.219 -0.061 0.157 43 G C -0.862 173.678 174.900 -0.601 0.000 1.012 43 G CA -0.385 44.520 45.100 -0.325 0.000 0.677 43 G HN 0.228 8.229 8.290 -0.226 0.154 0.506 44 T N -1.372 112.830 114.554 -0.587 0.000 2.913 44 T HA -0.100 3.932 4.350 -0.738 -0.125 0.297 44 T C -0.936 173.432 174.700 -0.553 0.000 1.029 44 T CA -1.211 60.491 62.100 -0.664 0.000 1.104 44 T CB 1.730 70.168 68.868 -0.717 0.000 0.964 44 T HN -0.489 7.479 8.240 -0.454 0.000 0.532 45 Y N 2.795 123.022 120.300 -0.122 0.000 2.496 45 Y HA 0.118 4.904 4.550 0.393 0.000 0.331 45 Y C -0.057 176.203 175.900 0.601 0.000 1.140 45 Y CA -1.212 57.067 58.100 0.299 0.000 1.166 45 Y CB 2.654 41.334 38.460 0.366 0.000 1.249 45 Y HN -0.253 8.115 8.280 0.147 0.000 0.479 46 T N 2.984 117.917 114.554 0.632 0.000 2.907 46 T HA 0.471 5.230 4.350 0.522 -0.096 0.284 46 T C -1.052 173.817 174.700 0.281 0.000 1.004 46 T CA 0.222 62.491 62.100 0.282 0.000 1.063 46 T CB 1.238 69.959 68.868 -0.246 0.000 0.992 46 T HN 1.157 9.570 8.240 0.530 0.145 0.483 47 V N 6.198 126.259 119.914 0.244 0.000 2.376 47 V HA 0.577 4.980 4.120 0.260 -0.127 0.287 47 V C -2.521 173.634 176.094 0.102 0.000 1.015 47 V CA -3.018 59.458 62.300 0.293 0.000 0.834 47 V CB 2.430 34.569 31.823 0.526 0.000 1.001 47 V HN 1.401 9.575 8.190 0.219 0.147 0.428 48 S N 9.594 125.302 115.700 0.014 0.000 2.416 48 S HA 0.224 4.833 4.470 0.054 -0.107 0.287 48 S C -0.502 174.118 174.600 0.034 0.000 1.139 48 S CA -0.990 57.219 58.200 0.015 0.000 1.058 48 S CB -0.017 63.175 63.200 -0.013 0.000 0.967 48 S HN 0.867 9.031 8.310 -0.057 0.112 0.495 49 V N 3.018 122.892 119.914 -0.066 0.000 2.459 49 V HA 1.131 5.629 4.120 0.211 -0.252 0.295 49 V C -2.360 173.795 176.094 0.102 0.000 1.029 49 V CA -2.385 59.956 62.300 0.069 0.000 0.874 49 V CB 2.552 34.437 31.823 0.104 0.000 0.985 49 V HN 1.286 9.156 8.190 -0.311 0.133 0.438 50 F N 7.921 127.887 119.950 0.027 0.000 2.540 50 F HA 0.610 5.126 4.527 -0.018 0.000 0.317 50 F C -2.405 173.421 175.800 0.044 0.000 1.104 50 F CA -2.521 55.491 58.000 0.020 0.000 0.913 50 F CB 3.810 42.828 39.000 0.031 0.000 1.170 50 F HN 1.221 9.648 8.300 0.360 0.089 0.450 51 T N 9.572 123.701 114.554 -0.708 0.000 2.781 51 T HA 0.180 4.511 4.350 -0.198 -0.100 0.305 51 T C -0.507 173.583 174.700 -1.016 0.000 1.001 51 T CA -0.966 60.800 62.100 -0.558 0.000 0.950 51 T CB 0.779 69.469 68.868 -0.297 0.000 0.955 51 T HN -0.056 7.730 8.240 -0.758 0.000 0.471 52 K N 6.100 126.241 120.400 -0.431 0.000 2.320 52 K HA -0.372 4.357 4.320 0.615 -0.039 0.239 52 K C -1.165 175.291 176.600 -0.239 0.000 1.260 52 K CA 0.395 56.668 56.287 -0.023 0.000 1.242 52 K CB -1.725 30.846 32.500 0.119 0.000 0.718 52 K HN -0.409 7.925 8.250 0.012 -0.077 0.537 53 A N 1.670 124.362 122.820 -0.212 0.000 2.414 53 A HA 0.257 4.515 4.320 -0.103 0.000 0.306 53 A C -1.965 175.682 177.584 0.105 0.000 1.054 53 A CA -1.092 50.881 52.037 -0.107 0.000 0.724 53 A CB 2.771 21.621 19.000 -0.250 0.000 1.267 53 A HN -0.031 8.197 8.150 0.130 0.000 0.418 54 I N 0.922 121.524 120.570 0.053 0.000 4.481 54 I HA 0.099 4.323 4.170 0.090 0.000 0.353 54 I C -0.959 175.179 176.117 0.034 0.000 1.296 54 I CA 0.719 62.058 61.300 0.065 0.000 1.228 54 I CB 0.848 38.884 38.000 0.062 0.000 1.725 54 I HN 0.406 8.623 8.210 0.012 0.000 0.608 55 I N -0.636 119.943 120.570 0.016 0.000 3.069 55 I HA 0.084 4.261 4.170 0.011 0.000 0.324 55 I C -0.831 175.282 176.117 -0.007 0.000 1.564 55 I CA -0.153 61.151 61.300 0.007 0.000 0.931 55 I CB 1.255 39.259 38.000 0.006 0.000 1.237 55 I HN -0.793 7.420 8.210 0.006 0.000 0.482 56 S N 1.221 116.916 115.700 -0.008 0.000 2.622 56 S HA 0.199 4.657 4.470 -0.019 0.000 0.236 56 S C 0.340 174.930 174.600 -0.017 0.000 0.956 56 S CA 0.391 58.583 58.200 -0.014 0.000 0.971 56 S CB 0.101 63.296 63.200 -0.009 0.000 0.782 56 S HN -0.034 8.273 8.310 -0.004 0.000 0.468 57 E N 2.066 122.255 120.200 -0.018 0.000 2.051 57 E HA -0.246 4.096 4.350 -0.014 0.000 0.192 57 E C -0.043 176.541 176.600 -0.027 0.000 0.991 57 E CA 2.560 58.949 56.400 -0.019 0.000 0.799 57 E CB 0.286 29.976 29.700 -0.016 0.000 0.748 57 E HN 0.239 8.493 8.360 -0.016 0.097 0.449 58 N N -8.507 110.169 118.700 -0.040 0.000 2.505 58 N HA 0.022 4.737 4.740 -0.042 0.000 0.300 58 N C -2.574 172.888 175.510 -0.079 0.000 0.797 58 N CA 0.531 53.552 53.050 -0.049 0.000 1.111 58 N CB -1.436 37.026 38.487 -0.042 0.000 2.337 58 N HN -0.132 8.221 8.380 -0.045 0.000 1.254 59 P HA -0.141 4.153 4.420 -0.210 0.000 0.260 59 P C -1.430 175.746 177.300 -0.206 0.000 1.147 59 P CA 0.744 63.729 63.100 -0.192 0.000 0.758 59 P CB 0.203 31.778 31.700 -0.210 0.000 0.744 60 C N 1.711 120.869 119.300 -0.238 0.000 2.712 60 C HA 0.112 4.474 4.460 -0.164 0.000 0.308 60 C C -1.044 173.804 174.990 -0.237 0.000 1.201 60 C CA -1.468 57.435 59.018 -0.191 0.000 1.554 60 C CB 3.485 31.154 27.740 -0.118 0.000 2.117 60 C HN 0.153 8.232 8.230 -0.253 0.000 0.480 61 I N 3.629 124.089 120.570 -0.184 0.000 2.577 61 I HA 0.363 4.556 4.170 -0.138 -0.106 0.305 61 I C -0.896 175.029 176.117 -0.319 0.000 0.986 61 I CA -0.832 60.369 61.300 -0.165 0.000 1.189 61 I CB 1.883 39.878 38.000 -0.008 0.000 1.355 61 I HN 0.271 8.393 8.210 -0.146 0.000 0.476 62 K N 3.398 123.535 120.400 -0.438 0.000 2.581 62 K HA 0.366 4.264 4.320 -0.702 0.000 0.249 62 K C -1.956 174.056 176.600 -0.980 0.000 0.966 62 K CA -1.503 54.359 56.287 -0.708 0.000 0.811 62 K CB 2.625 34.857 32.500 -0.447 0.000 1.223 62 K HN 1.169 9.122 8.250 -0.294 0.120 0.438 63 H N 4.938 123.715 119.070 -0.488 0.000 2.685 63 H HA 0.602 5.085 4.556 -0.427 -0.183 0.286 63 H C -0.390 174.756 175.328 -0.304 0.000 1.102 63 H CA -1.782 54.029 56.048 -0.395 0.000 1.254 63 H CB -1.058 28.580 29.762 -0.206 0.000 1.397 63 H HN 0.347 8.052 8.280 -0.957 0.000 0.473 64 Y N 3.331 123.687 120.300 0.093 0.000 2.320 64 Y HA 0.049 4.627 4.550 0.048 0.000 0.334 64 Y C -0.550 175.428 175.900 0.130 0.000 1.055 64 Y CA -1.616 56.521 58.100 0.061 0.000 1.143 64 Y CB 0.926 39.380 38.460 -0.011 0.000 1.193 64 Y HN 1.241 9.159 8.280 -0.436 0.100 0.477 65 H N 4.177 123.340 119.070 0.154 0.000 2.467 65 H HA 0.317 5.048 4.556 0.109 -0.111 0.331 65 H C -0.634 174.708 175.328 0.023 0.000 1.120 65 H CA -1.649 54.446 56.048 0.077 0.000 1.270 65 H CB 1.900 31.674 29.762 0.020 0.000 1.466 65 H HN 0.545 9.012 8.280 0.311 0.000 0.504 66 I N 4.321 124.966 120.570 0.126 0.000 2.281 66 I HA 0.169 4.430 4.170 0.001 -0.090 0.293 66 I C -0.358 175.599 176.117 -0.268 0.000 1.085 66 I CA -3.306 57.992 61.300 -0.003 0.000 1.257 66 I CB -2.401 35.714 38.000 0.192 0.000 1.430 66 I HN 1.284 9.552 8.210 0.329 0.139 0.489 67 K N 8.260 128.364 120.400 -0.493 0.000 2.295 67 K HA -0.028 4.024 4.320 -0.448 0.000 0.270 67 K C -0.984 175.523 176.600 -0.156 0.000 1.011 67 K CA -0.501 55.423 56.287 -0.604 0.000 0.953 67 K CB 1.501 33.207 32.500 -1.324 0.000 0.956 67 K HN 1.229 8.998 8.250 -0.609 0.115 0.477 68 E N 4.575 124.774 120.200 -0.002 0.000 2.183 68 E HA 0.209 5.120 4.350 0.649 -0.172 0.271 68 E C -1.018 175.780 176.600 0.330 0.000 0.919 68 E CA -0.943 55.621 56.400 0.274 0.000 0.781 68 E CB 2.259 31.934 29.700 -0.041 0.000 1.140 68 E HN 0.097 8.395 8.360 -0.103 0.000 0.402 69 T N 2.535 117.312 114.554 0.371 0.000 3.077 69 T HA 0.083 4.546 4.350 0.188 0.000 0.359 69 T C -0.598 174.195 174.700 0.154 0.000 1.108 69 T CA -1.378 60.855 62.100 0.223 0.000 1.170 69 T CB 0.012 68.980 68.868 0.167 0.000 1.045 69 T HN 0.239 8.556 8.240 0.458 0.198 0.505 70 N N 5.772 124.555 118.700 0.137 0.000 2.903 70 N HA -0.407 4.401 4.740 0.112 0.000 0.308 70 N C -1.290 174.260 175.510 0.066 0.000 1.106 70 N CA 0.898 54.006 53.050 0.096 0.000 0.793 70 N CB -0.380 38.143 38.487 0.060 0.000 0.996 70 N HN 0.327 8.792 8.380 0.142 0.000 0.601 71 D N 0.337 120.778 120.400 0.068 0.000 2.703 71 D HA -0.332 4.474 4.640 -0.008 -0.171 0.220 71 D C -0.994 175.298 176.300 -0.014 0.000 1.188 71 D CA 1.667 55.669 54.000 0.003 0.000 0.862 71 D CB 0.454 41.235 40.800 -0.031 0.000 1.223 71 D HN 0.036 8.474 8.370 0.112 0.000 0.524 72 S N -1.363 114.309 115.700 -0.045 0.000 3.896 72 S HA -0.130 4.299 4.470 -0.068 0.000 0.589 72 S C -2.038 172.533 174.600 -0.048 0.000 0.691 72 S CA 0.141 58.312 58.200 -0.050 0.000 1.396 72 S CB -1.484 61.697 63.200 -0.033 0.000 0.831 72 S HN 0.483 8.841 8.310 -0.066 -0.087 0.800 73 P HA 0.081 4.436 4.420 -0.108 0.000 0.287 73 P C -1.147 176.085 177.300 -0.115 0.000 1.294 73 P CA -0.458 62.578 63.100 -0.106 0.000 0.776 73 P CB 0.744 32.367 31.700 -0.128 0.000 0.889 74 K N 1.376 121.697 120.400 -0.131 0.000 1.540 74 K HA -0.420 3.822 4.320 -0.131 0.000 0.692 74 K C -0.874 175.710 176.600 -0.027 0.000 1.812 74 K CA 1.466 57.677 56.287 -0.127 0.000 1.347 74 K CB -1.454 30.903 32.500 -0.239 0.000 2.262 74 K HN 0.310 8.469 8.250 -0.132 0.012 0.565 75 R N -4.965 115.554 120.500 0.033 0.000 2.756 75 R HA 0.283 4.934 4.340 0.227 -0.176 0.170 75 R C 1.638 178.319 176.300 0.634 0.000 0.800 75 R CA -0.006 56.251 56.100 0.261 0.000 1.052 75 R CB 1.699 32.156 30.300 0.261 0.000 1.437 75 R HN 0.142 8.211 8.270 -0.049 0.171 0.607 76 Y N 1.142 121.623 120.300 0.302 0.000 2.301 76 Y HA 1.073 6.302 4.550 0.268 -0.518 0.325 76 Y C -0.006 176.201 175.900 0.512 0.000 1.203 76 Y CA -3.213 55.086 58.100 0.331 0.000 1.255 76 Y CB 0.567 39.178 38.460 0.251 0.000 1.232 76 Y HN 0.578 8.787 8.280 0.067 0.111 0.501 77 Y N -5.250 115.274 120.300 0.373 0.000 2.702 77 Y HA 0.335 5.133 4.550 0.413 0.000 0.336 77 Y C -2.640 173.392 175.900 0.220 0.000 1.203 77 Y CA -1.322 56.973 58.100 0.324 0.000 1.072 77 Y CB 2.175 40.797 38.460 0.269 0.000 1.327 77 Y HN 1.060 9.325 8.280 0.147 0.103 0.456 78 V N -4.153 115.882 119.914 0.202 0.000 2.647 78 V HA 0.625 4.824 4.120 -0.094 -0.135 0.305 78 V C -1.127 175.005 176.094 0.063 0.000 1.162 78 V CA -1.441 60.873 62.300 0.024 0.000 1.248 78 V CB 0.494 32.305 31.823 -0.020 0.000 1.508 78 V HN 0.732 9.156 8.190 0.389 0.000 0.647 79 A N 0.055 123.039 122.820 0.273 0.000 2.204 79 A HA 0.005 4.421 4.320 0.160 0.000 0.226 79 A C -0.797 177.020 177.584 0.389 0.000 2.847 79 A CA 0.521 52.707 52.037 0.248 0.000 1.847 79 A CB -0.767 18.309 19.000 0.126 0.000 0.273 79 A HN -0.291 8.161 8.150 0.504 0.000 0.765 80 E N -2.377 118.248 120.200 0.708 0.000 2.499 80 E HA -0.440 3.747 4.350 -0.273 0.000 0.247 80 E C -1.251 175.363 176.600 0.024 0.000 1.257 80 E CA 1.422 57.960 56.400 0.229 0.000 0.717 80 E CB -0.592 29.219 29.700 0.185 0.000 1.264 80 E HN 0.026 9.010 8.360 1.041 0.000 0.407 81 K N -3.335 117.206 120.400 0.236 0.000 2.395 81 K HA 0.169 4.625 4.320 0.226 0.000 0.247 81 K C -1.815 175.059 176.600 0.456 0.000 0.973 81 K CA -1.201 55.303 56.287 0.362 0.000 0.828 81 K CB 1.761 34.578 32.500 0.529 0.000 1.272 81 K HN -0.642 7.891 8.250 0.545 0.044 0.439 82 Y N -4.135 116.131 120.300 -0.057 0.000 2.554 82 Y HA -0.354 3.969 4.550 -0.378 0.000 0.379 82 Y C -0.698 175.179 175.900 -0.039 0.000 1.488 82 Y CA -1.131 56.826 58.100 -0.239 0.000 1.374 82 Y CB -1.708 36.472 38.460 -0.466 0.000 1.658 82 Y HN 0.104 8.729 8.280 0.576 0.000 0.342 83 V N -4.245 115.589 119.914 -0.134 0.000 2.966 83 V HA 0.837 5.421 4.120 0.588 -0.111 0.317 83 V C -1.308 174.610 176.094 -0.293 0.000 1.070 83 V CA -2.677 59.691 62.300 0.115 0.000 1.008 83 V CB 3.066 34.923 31.823 0.056 0.000 1.070 83 V HN -0.277 7.741 8.190 -0.287 0.000 0.457 84 F N 0.056 120.021 119.950 0.026 0.000 2.664 84 F HA 0.366 4.827 4.527 -0.111 0.000 0.317 84 F C -0.923 174.706 175.800 -0.285 0.000 1.108 84 F CA -1.539 56.404 58.000 -0.095 0.000 0.957 84 F CB 3.458 42.422 39.000 -0.060 0.000 1.365 84 F HN 0.939 9.492 8.300 0.547 0.075 0.475 85 D N -2.512 117.810 120.400 -0.131 0.000 2.349 85 D HA -0.037 4.272 4.640 -0.552 0.000 0.224 85 D C -0.563 175.409 176.300 -0.547 0.000 1.029 85 D CA 0.705 54.475 54.000 -0.382 0.000 0.879 85 D CB 0.032 40.733 40.800 -0.165 0.000 0.906 85 D HN 0.189 8.564 8.370 0.009 0.000 0.528 86 S N -3.666 111.836 115.700 -0.329 0.000 2.614 86 S HA 0.165 4.676 4.470 0.068 0.000 0.280 86 S C -0.995 173.636 174.600 0.052 0.000 1.111 86 S CA -0.539 57.624 58.200 -0.061 0.000 0.847 86 S CB 2.081 65.279 63.200 -0.003 0.000 1.079 86 S HN -0.797 7.357 8.310 -0.123 0.082 0.452 87 I N 5.047 125.667 120.570 0.083 0.000 2.151 87 I HA -0.270 3.885 4.170 -0.025 0.000 0.243 87 I C -0.218 175.665 176.117 -0.390 0.000 1.080 87 I CA 2.761 63.999 61.300 -0.103 0.000 1.339 87 I CB -2.685 35.258 38.000 -0.094 0.000 1.039 87 I HN 0.828 9.101 8.210 0.105 0.000 0.409 88 P HA -0.200 3.956 4.420 -0.439 0.000 0.215 88 P C 1.672 178.830 177.300 -0.237 0.000 1.157 88 P CA 3.395 66.284 63.100 -0.353 0.000 0.874 88 P CB -0.852 30.725 31.700 -0.205 0.000 0.790 89 L N -3.841 117.306 121.223 -0.127 0.000 2.027 89 L HA -0.156 4.167 4.340 -0.029 0.000 0.206 89 L C 2.303 178.940 176.870 -0.388 0.000 1.074 89 L CA 3.363 58.164 54.840 -0.065 0.000 0.745 89 L CB -0.922 41.219 42.059 0.136 0.000 0.898 89 L HN -0.955 7.229 8.230 -0.077 0.000 0.433 90 L N -1.281 119.577 121.223 -0.609 0.000 2.081 90 L HA -0.444 1.912 4.340 -3.308 0.000 0.212 90 L C 2.186 178.564 176.870 -0.821 0.000 1.080 90 L CA 3.382 57.480 54.840 -1.235 0.000 0.754 90 L CB -0.018 41.796 42.059 -0.409 0.000 0.893 90 L HN 0.569 8.522 8.230 -0.269 0.115 0.433 91 I N -1.130 119.019 120.570 -0.701 0.000 2.235 91 I HA -0.366 3.263 4.170 -0.901 0.000 0.241 91 I C 2.198 177.936 176.117 -0.632 0.000 1.085 91 I CA 1.765 62.526 61.300 -0.898 0.000 1.378 91 I CB -1.515 35.604 38.000 -1.469 0.000 1.076 91 I HN 0.887 8.473 8.210 -0.629 0.246 0.415 92 Q N -0.275 119.300 119.800 -0.375 0.000 2.197 92 Q HA -0.350 4.005 4.340 0.025 0.000 0.207 92 Q C 2.978 178.928 176.000 -0.083 0.000 0.984 92 Q CA 2.624 58.363 55.803 -0.107 0.000 0.869 92 Q CB -0.799 27.918 28.738 -0.036 0.000 0.906 92 Q HN 0.982 8.861 8.270 -0.385 0.160 0.426 93 Y N -0.561 119.547 120.300 -0.320 0.000 2.220 93 Y HA -0.317 4.205 4.550 -0.047 0.000 0.291 93 Y C 0.096 175.865 175.900 -0.219 0.000 1.129 93 Y CA 3.047 61.007 58.100 -0.233 0.000 1.161 93 Y CB -0.581 37.688 38.460 -0.318 0.000 0.997 93 Y HN 0.482 8.424 8.280 -0.337 0.135 0.522 94 H N -3.185 115.122 119.070 -1.271 0.000 2.333 94 H HA -0.054 3.937 4.556 -1.205 -0.158 0.302 94 H C 2.113 177.146 175.328 -0.492 0.000 1.075 94 H CA 3.166 58.542 56.048 -1.119 0.000 1.348 94 H CB 0.118 29.197 29.762 -1.139 0.000 1.393 94 H HN -0.956 6.439 8.280 -1.320 0.093 0.509 95 Q N -4.215 115.424 119.800 -0.267 0.000 2.217 95 Q HA -0.290 4.246 4.340 -0.163 -0.294 0.209 95 Q C 1.111 177.077 176.000 -0.056 0.000 0.988 95 Q CA 2.804 58.539 55.803 -0.113 0.000 0.878 95 Q CB 0.315 29.061 28.738 0.013 0.000 0.909 95 Q HN 0.526 8.438 8.270 -0.388 0.125 0.424 96 Y N -2.501 117.745 120.300 -0.089 0.000 2.781 96 Y HA -0.094 4.460 4.550 0.007 0.000 0.182 96 Y C -0.202 175.705 175.900 0.012 0.000 0.949 96 Y CA 0.914 59.009 58.100 -0.009 0.000 1.525 96 Y CB 0.706 39.182 38.460 0.026 0.000 1.138 96 Y HN -0.839 7.438 8.280 0.211 0.130 0.454 97 N N -0.544 118.323 118.700 0.278 0.000 2.116 97 N HA -0.219 4.639 4.740 0.197 0.000 0.209 97 N C 0.796 176.421 175.510 0.192 0.000 1.362 97 N CA 1.217 54.409 53.050 0.236 0.000 0.867 97 N CB 0.185 38.866 38.487 0.322 0.000 1.040 97 N HN -0.369 8.224 8.380 0.354 0.000 0.432 98 G N -3.417 105.534 108.800 0.251 0.000 2.529 98 G HA2 -0.199 3.850 3.960 0.148 0.000 0.167 98 G HA3 -0.199 3.930 3.960 0.282 0.000 0.167 98 G C -0.439 174.630 174.900 0.281 0.000 1.615 98 G CA 0.521 45.768 45.100 0.246 0.000 0.885 98 G HN 0.064 8.510 8.290 0.259 0.000 0.394 99 G N 1.156 110.284 108.800 0.547 0.000 2.638 99 G HA2 -0.357 3.526 3.960 -0.129 0.000 0.269 99 G HA3 -0.357 3.677 3.960 0.124 0.000 0.269 99 G C 0.713 175.660 174.900 0.078 0.000 1.141 99 G CA -0.660 44.608 45.100 0.281 0.000 1.081 99 G HN -0.655 8.066 8.290 0.717 0.000 0.527 100 G N 0.737 109.618 108.800 0.134 0.000 2.808 100 G HA2 -0.509 3.472 3.960 0.035 0.000 0.470 100 G HA3 -0.509 3.435 3.960 -0.027 0.000 0.470 100 G C -1.036 173.769 174.900 -0.160 0.000 1.041 100 G CA 1.183 46.278 45.100 -0.007 0.000 0.839 100 G HN -0.400 8.090 8.290 0.333 0.000 0.825 101 L N -3.721 117.295 121.223 -0.345 0.000 0.786 101 L HA -0.438 3.358 4.340 -0.906 0.000 0.360 101 L C 1.998 178.754 176.870 -0.189 0.000 1.005 101 L CA 1.077 55.610 54.840 -0.513 0.000 1.217 101 L CB 0.151 41.850 42.059 -0.600 0.000 0.052 101 L HN -0.232 7.787 8.230 -0.352 0.000 0.160 102 V N 0.157 120.063 119.914 -0.013 0.000 2.277 102 V HA -0.419 3.732 4.120 0.051 0.000 0.261 102 V C -0.605 175.499 176.094 0.016 0.000 1.091 102 V CA 3.026 65.369 62.300 0.072 0.000 1.090 102 V CB -0.050 31.868 31.823 0.158 0.000 0.704 102 V HN 0.226 8.459 8.190 0.072 0.000 0.455 103 T N -3.526 111.031 114.554 0.005 0.000 3.855 103 T HA -0.021 4.324 4.350 -0.008 0.000 0.313 103 T C -1.043 173.630 174.700 -0.045 0.000 0.938 103 T CA -1.012 61.085 62.100 -0.006 0.000 1.011 103 T CB -0.089 68.795 68.868 0.027 0.000 1.188 103 T HN -0.590 7.654 8.240 0.012 0.004 0.477 104 R N -0.651 119.779 120.500 -0.116 0.000 3.127 104 R HA -0.483 3.766 4.340 -0.325 -0.104 0.247 104 R C -1.631 174.538 176.300 -0.217 0.000 0.896 104 R CA 0.879 56.864 56.100 -0.191 0.000 0.624 104 R CB -2.519 27.728 30.300 -0.089 0.000 1.154 104 R HN -0.354 7.700 8.270 -0.133 0.136 0.474 105 L N -6.218 114.847 121.223 -0.264 0.000 3.423 105 L HA -0.390 3.845 4.340 -0.175 0.000 0.671 105 L C 0.871 177.715 176.870 -0.044 0.000 1.083 105 L CA 0.933 55.612 54.840 -0.269 0.000 1.201 105 L CB -2.852 38.831 42.059 -0.627 0.000 1.578 105 L HN 0.143 8.224 8.230 -0.248 0.000 0.839 106 R N 3.354 123.905 120.500 0.084 0.000 2.093 106 R HA -0.088 4.292 4.340 0.066 0.000 0.224 106 R C -0.844 175.613 176.300 0.262 0.000 1.101 106 R CA 1.913 58.092 56.100 0.132 0.000 0.979 106 R CB 1.262 31.650 30.300 0.147 0.000 0.877 106 R HN -0.212 8.127 8.270 0.116 0.000 0.441 107 Y N -2.139 118.263 120.300 0.171 0.000 2.252 107 Y HA 0.306 4.966 4.550 0.183 0.000 0.321 107 Y C -2.704 173.368 175.900 0.287 0.000 1.208 107 Y CA -2.925 55.292 58.100 0.194 0.000 1.258 107 Y CB 1.753 40.291 38.460 0.129 0.000 1.235 107 Y HN -0.652 7.833 8.280 0.342 0.000 0.408 108 P HA 0.037 4.720 4.420 0.153 -0.171 0.258 108 P C -1.281 175.766 177.300 -0.422 0.000 1.187 108 P CA 0.083 63.231 63.100 0.080 0.000 0.767 108 P CB -0.291 31.781 31.700 0.621 0.000 0.770 109 V N 4.936 124.670 119.914 -0.299 0.000 2.498 109 V HA -0.015 3.913 4.120 -0.320 0.000 0.279 109 V C -0.434 175.531 176.094 -0.216 0.000 1.048 109 V CA -0.822 61.323 62.300 -0.258 0.000 0.967 109 V CB 1.417 33.145 31.823 -0.158 0.000 0.988 109 V HN 1.290 9.134 8.190 -0.245 0.199 0.473 110 C N 7.547 126.741 119.300 -0.178 0.000 2.647 110 C HA 0.334 4.664 4.460 -0.168 0.030 0.273 110 C C -1.089 173.833 174.990 -0.113 0.000 1.088 110 C CA -2.254 56.674 59.018 -0.151 0.000 1.529 110 C CB -0.062 27.591 27.740 -0.146 0.000 1.810 110 C HN 0.360 8.495 8.230 -0.159 0.000 0.422 111 G N 0.000 108.728 108.800 -0.119 0.000 5.446 111 G HA2 0.000 nan 3.960 nan 0.000 0.244 111 G HA3 0.000 3.901 3.960 -0.098 0.000 0.244 111 G CA 0.000 45.041 45.100 -0.098 0.000 0.502 111 G HN 0.000 8.206 8.290 -0.140 0.000 0.925