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 2dm2_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGAPF FEMKLKHYKI FEGMPVTFTC RVAGNPKPKI YWFKDGKQIS DATA SEQUENCE PKSDHYTIQR DLDGTCSLHT TASTLDDDGN YTIMAANPQG RISCTGRLMV DATA SEQUENCE QAVNSGPSSG 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 2.997 118.697 115.700 -0.000 0.000 2.571 2 S HA 0.033 4.502 4.470 -0.001 0.000 0.297 2 S C 0.695 175.295 174.600 0.000 0.000 1.234 2 S CA -0.073 58.127 58.200 -0.000 0.000 1.120 2 S CB 0.635 63.834 63.200 -0.001 0.000 0.923 2 S HN -0.099 8.211 8.310 -0.000 0.000 0.504 3 S N 7.706 123.406 115.700 0.000 0.000 3.483 3 S HA 0.098 4.569 4.470 0.001 0.000 0.274 3 S C -0.501 174.099 174.600 0.001 0.000 1.289 3 S CA 0.229 58.429 58.200 0.001 0.000 0.938 3 S CB -0.027 63.173 63.200 0.000 0.000 1.453 3 S HN 0.343 8.653 8.310 -0.000 0.000 0.494 4 G N 2.717 111.518 108.800 0.002 0.000 2.646 4 G HA2 0.112 4.074 3.960 0.003 0.000 0.291 4 G HA3 0.112 4.073 3.960 0.002 0.000 0.291 4 G C -2.214 172.688 174.900 0.004 0.000 1.445 4 G CA 0.332 45.433 45.100 0.003 0.000 0.814 4 G HN -0.515 7.776 8.290 0.002 0.000 0.495 5 S N 0.525 116.229 115.700 0.006 0.000 2.549 5 S HA 0.201 4.676 4.470 0.008 0.000 0.297 5 S C 0.248 174.855 174.600 0.012 0.000 1.115 5 S CA -0.621 57.584 58.200 0.009 0.000 1.059 5 S CB 1.174 64.380 63.200 0.010 0.000 1.046 5 S HN 0.035 8.349 8.310 0.006 0.000 0.506 6 S N 3.272 118.981 115.700 0.015 0.000 2.651 6 S HA 0.157 4.637 4.470 0.015 0.000 0.246 6 S C -0.195 174.427 174.600 0.036 0.000 1.039 6 S CA 0.647 58.858 58.200 0.018 0.000 1.013 6 S CB -0.195 63.010 63.200 0.008 0.000 0.861 6 S HN 0.381 8.700 8.310 0.014 0.000 0.485 7 G N 1.052 109.878 108.800 0.044 0.000 4.379 7 G HA2 0.133 4.151 3.960 0.096 0.000 0.290 7 G HA3 0.133 4.121 3.960 0.045 0.000 0.290 7 G C -1.927 173.014 174.900 0.068 0.000 1.065 7 G CA -0.549 44.590 45.100 0.065 0.000 0.833 7 G HN -0.079 8.161 8.290 0.033 0.070 0.512 8 A N -0.298 122.569 122.820 0.078 0.000 2.366 8 A HA 0.184 4.514 4.320 0.017 0.000 0.249 8 A C -1.680 175.957 177.584 0.088 0.000 1.084 8 A CA -2.015 50.056 52.037 0.058 0.000 0.794 8 A CB -0.422 18.608 19.000 0.049 0.000 1.034 8 A HN -0.315 7.881 8.150 0.076 0.000 0.491 9 P HA -0.005 4.270 4.420 -0.403 -0.097 0.272 9 P C -1.940 175.271 177.300 -0.150 0.000 1.230 9 P CA 0.012 62.970 63.100 -0.235 0.000 0.788 9 P CB 0.699 32.234 31.700 -0.276 0.000 0.949 10 F N -5.142 114.638 119.950 -0.282 0.000 2.678 10 F HA 0.293 4.627 4.527 -0.323 0.000 0.308 10 F C -2.243 173.370 175.800 -0.312 0.000 1.118 10 F CA -1.935 55.901 58.000 -0.273 0.000 0.959 10 F CB 2.473 41.413 39.000 -0.101 0.000 1.305 10 F HN -0.196 7.495 8.300 -0.976 0.024 0.443 11 F N 1.109 121.181 119.950 0.203 0.000 2.375 11 F HA 0.391 5.095 4.527 0.041 -0.152 0.362 11 F C 0.818 176.737 175.800 0.199 0.000 1.129 11 F CA -0.385 57.688 58.000 0.121 0.000 1.154 11 F CB -0.584 38.459 39.000 0.072 0.000 1.205 11 F HN 0.185 8.606 8.300 0.201 0.000 0.513 12 E N 4.294 124.708 120.200 0.356 0.000 2.106 12 E HA -0.206 4.334 4.350 0.316 0.000 0.192 12 E C -0.026 176.696 176.600 0.203 0.000 0.984 12 E CA 2.075 58.650 56.400 0.291 0.000 0.806 12 E CB 0.516 30.364 29.700 0.245 0.000 0.750 12 E HN 0.361 8.882 8.360 0.268 0.000 0.458 13 M N 0.192 119.912 119.600 0.199 0.000 1.987 13 M HA 0.147 4.692 4.480 0.108 0.000 0.298 13 M C -1.969 174.399 176.300 0.113 0.000 0.892 13 M CA -0.781 54.600 55.300 0.135 0.000 0.885 13 M CB 0.859 33.530 32.600 0.119 0.000 1.469 13 M HN -0.704 7.729 8.290 0.238 0.000 0.389 14 K N 5.556 125.999 120.400 0.073 0.000 2.524 14 K HA -0.204 4.071 4.320 -0.076 0.000 0.279 14 K C 0.143 176.733 176.600 -0.017 0.000 0.993 14 K CA 0.395 56.675 56.287 -0.012 0.000 1.030 14 K CB 0.068 32.557 32.500 -0.019 0.000 0.891 14 K HN 0.301 8.601 8.250 0.083 0.000 0.488 15 L N 5.150 126.358 121.223 -0.024 0.000 2.737 15 L HA -0.283 4.197 4.340 0.232 0.000 0.275 15 L C 0.495 177.413 176.870 0.079 0.000 1.179 15 L CA 0.453 55.377 54.840 0.139 0.000 0.970 15 L CB -0.968 41.189 42.059 0.164 0.000 1.268 15 L HN 0.275 8.420 8.230 -0.142 0.000 0.485 16 K N 4.347 124.772 120.400 0.041 0.000 2.180 16 K HA -0.126 3.891 4.320 -0.506 0.000 0.251 16 K C -0.932 175.487 176.600 -0.301 0.000 1.014 16 K CA -0.185 55.908 56.287 -0.324 0.000 0.913 16 K CB 0.904 33.154 32.500 -0.415 0.000 1.008 16 K HN 0.231 8.580 8.250 0.165 0.000 0.490 17 H N 0.002 118.836 119.070 -0.394 0.000 2.467 17 H HA 0.320 4.872 4.556 -0.007 0.000 0.326 17 H C -0.279 174.708 175.328 -0.568 0.000 1.094 17 H CA -0.935 54.953 56.048 -0.267 0.000 1.253 17 H CB 0.230 29.932 29.762 -0.099 0.000 1.439 17 H HN 0.049 7.899 8.280 -0.718 0.000 0.479 18 Y N 3.241 123.566 120.300 0.041 0.000 2.462 18 Y HA 0.116 4.643 4.550 -0.039 0.000 0.346 18 Y C -1.373 174.514 175.900 -0.022 0.000 0.976 18 Y CA -1.083 56.980 58.100 -0.061 0.000 1.044 18 Y CB 2.532 40.858 38.460 -0.224 0.000 1.230 18 Y HN 0.260 8.649 8.280 0.182 0.000 0.455 19 K N 5.329 125.797 120.400 0.114 0.000 2.307 19 K HA 0.272 4.720 4.320 0.032 -0.109 0.263 19 K C -1.574 175.036 176.600 0.017 0.000 0.973 19 K CA -0.658 55.651 56.287 0.036 0.000 0.846 19 K CB 0.839 33.337 32.500 -0.004 0.000 1.100 19 K HN 0.206 8.530 8.250 0.123 0.000 0.438 20 I N -0.571 119.987 120.570 -0.021 0.000 3.354 20 I HA 0.326 4.530 4.170 0.057 0.000 0.316 20 I C -2.052 174.016 176.117 -0.082 0.000 1.182 20 I CA -1.627 59.677 61.300 0.007 0.000 0.942 20 I CB 2.953 40.978 38.000 0.042 0.000 1.299 20 I HN 0.393 8.585 8.210 -0.031 0.000 0.473 21 F N -0.965 118.997 119.950 0.022 0.000 2.461 21 F HA 0.161 4.787 4.527 0.029 -0.081 0.332 21 F C -0.241 175.574 175.800 0.024 0.000 1.073 21 F CA -1.143 56.871 58.000 0.023 0.000 1.017 21 F CB 2.413 41.422 39.000 0.015 0.000 1.301 21 F HN -0.069 8.409 8.300 0.297 0.000 0.492 22 E N 0.385 120.748 120.200 0.272 0.000 2.366 22 E HA -0.433 4.097 4.350 0.121 -0.107 0.266 22 E C 0.710 177.382 176.600 0.120 0.000 1.015 22 E CA 1.505 57.998 56.400 0.156 0.000 0.906 22 E CB 0.300 30.083 29.700 0.138 0.000 0.979 22 E HN 0.222 8.738 8.360 0.391 0.079 0.443 23 G N 6.152 115.000 108.800 0.079 0.000 2.308 23 G HA2 -0.439 3.535 3.960 0.024 0.000 0.221 23 G HA3 -0.439 3.544 3.960 0.039 0.000 0.221 23 G C -0.335 174.579 174.900 0.023 0.000 1.032 23 G CA -0.097 45.028 45.100 0.041 0.000 0.623 23 G HN 1.077 9.310 8.290 0.080 0.104 0.506 24 M N 2.771 122.400 119.600 0.049 0.000 2.245 24 M HA 0.190 4.675 4.480 0.008 0.000 0.344 24 M C -2.012 174.275 176.300 -0.022 0.000 1.170 24 M CA -1.471 53.843 55.300 0.024 0.000 1.135 24 M CB -1.051 31.587 32.600 0.064 0.000 1.574 24 M HN -0.714 7.540 8.290 0.090 0.090 0.452 25 P HA 0.348 4.852 4.420 -0.183 -0.194 0.272 25 P C -1.211 175.968 177.300 -0.202 0.000 1.240 25 P CA -0.749 62.253 63.100 -0.163 0.000 0.791 25 P CB 0.990 32.596 31.700 -0.157 0.000 0.978 26 V N -0.751 118.978 119.914 -0.308 0.000 3.007 26 V HA 0.374 4.300 4.120 -0.324 0.000 0.311 26 V C -1.907 173.951 176.094 -0.395 0.000 1.120 26 V CA -2.079 60.035 62.300 -0.310 0.000 0.980 26 V CB 3.822 35.546 31.823 -0.165 0.000 1.033 26 V HN 0.052 7.990 8.190 -0.419 0.000 0.429 27 T N 6.686 120.948 114.554 -0.485 0.000 2.928 27 T HA 0.577 4.972 4.350 -0.212 -0.172 0.296 27 T C -1.252 173.145 174.700 -0.505 0.000 1.000 27 T CA -0.248 61.627 62.100 -0.374 0.000 0.989 27 T CB 1.422 70.117 68.868 -0.289 0.000 1.005 27 T HN -0.066 7.773 8.240 -0.668 0.000 0.442 28 F N 7.564 127.417 119.950 -0.161 0.000 2.434 28 F HA 0.265 4.832 4.527 0.066 0.000 0.355 28 F C -1.290 174.548 175.800 0.063 0.000 1.115 28 F CA -0.726 57.261 58.000 -0.021 0.000 1.010 28 F CB 2.690 41.655 39.000 -0.057 0.000 1.234 28 F HN 1.019 9.332 8.300 0.022 0.000 0.439 29 T N 7.314 122.013 114.554 0.241 0.000 2.859 29 T HA 0.666 5.292 4.350 0.216 -0.146 0.281 29 T C -1.273 173.579 174.700 0.252 0.000 1.005 29 T CA -0.439 61.788 62.100 0.212 0.000 1.025 29 T CB 1.682 70.623 68.868 0.122 0.000 0.977 29 T HN 0.501 8.857 8.240 0.193 0.000 0.458 30 C N 1.780 121.224 119.300 0.241 0.000 3.171 30 C HA 0.424 5.104 4.460 0.188 -0.107 0.336 30 C C -2.765 172.341 174.990 0.193 0.000 1.198 30 C CA -2.187 56.961 59.018 0.216 0.000 1.319 30 C CB 3.390 31.260 27.740 0.217 0.000 1.682 30 C HN 0.330 8.701 8.230 0.235 0.000 0.497 31 R N 2.113 122.724 120.500 0.184 0.000 2.288 31 R HA 0.220 4.623 4.340 0.107 0.000 0.326 31 R C -1.375 174.995 176.300 0.118 0.000 0.959 31 R CA -0.927 55.252 56.100 0.132 0.000 0.834 31 R CB 1.495 31.860 30.300 0.109 0.000 1.157 31 R HN 0.346 8.734 8.270 0.198 0.000 0.470 32 V N 5.230 125.162 119.914 0.029 0.000 2.539 32 V HA 0.049 4.165 4.120 -0.185 -0.107 0.292 32 V C -1.583 174.307 176.094 -0.340 0.000 1.045 32 V CA -0.441 61.769 62.300 -0.150 0.000 0.945 32 V CB 1.082 32.829 31.823 -0.128 0.000 0.993 32 V HN -0.189 8.024 8.190 0.038 0.000 0.464 33 A N 6.296 128.706 122.820 -0.684 0.000 2.284 33 A HA 0.299 4.240 4.320 -0.632 0.000 0.317 33 A C -1.547 175.624 177.584 -0.689 0.000 1.120 33 A CA -1.198 50.243 52.037 -0.992 0.000 0.900 33 A CB 2.500 19.806 19.000 -2.824 0.000 1.319 33 A HN 0.383 7.962 8.150 -0.762 0.114 0.494 34 G N -2.228 106.271 108.800 -0.501 0.000 2.788 34 G HA2 -0.171 3.705 3.960 -0.140 0.000 0.686 34 G HA3 -0.171 3.644 3.960 -0.241 0.000 0.686 34 G C -2.332 172.478 174.900 -0.149 0.000 1.147 34 G CA -0.612 44.345 45.100 -0.239 0.000 0.755 34 G HN -0.037 7.951 8.290 -0.503 0.000 0.634 35 N N 1.564 120.216 118.700 -0.080 0.000 2.357 35 N HA 0.407 5.108 4.740 -0.065 0.000 0.284 35 N C -2.923 172.566 175.510 -0.035 0.000 1.236 35 N CA -2.188 50.829 53.050 -0.054 0.000 0.774 35 N CB 1.774 40.240 38.487 -0.036 0.000 1.534 35 N HN -0.264 8.082 8.380 -0.057 0.000 0.478 36 P HA -0.039 4.363 4.420 -0.029 0.000 0.274 36 P C -1.061 176.213 177.300 -0.042 0.000 1.260 36 P CA -0.533 62.550 63.100 -0.030 0.000 0.793 36 P CB 0.619 32.308 31.700 -0.019 0.000 1.048 37 K N 0.308 120.683 120.400 -0.042 0.000 2.281 37 K HA -0.264 4.018 4.320 -0.064 0.000 0.255 37 K C -0.899 175.670 176.600 -0.051 0.000 1.300 37 K CA 0.167 56.424 56.287 -0.050 0.000 1.289 37 K CB -0.658 31.819 32.500 -0.038 0.000 0.778 37 K HN 0.095 8.325 8.250 -0.034 0.000 0.500 38 P HA -0.008 4.429 4.420 -0.035 -0.038 0.272 38 P C -0.544 176.720 177.300 -0.061 0.000 1.223 38 P CA -0.389 62.676 63.100 -0.057 0.000 0.784 38 P CB 1.074 32.723 31.700 -0.085 0.000 0.923 39 K N -0.298 120.081 120.400 -0.035 0.000 2.258 39 K HA -0.046 4.183 4.320 -0.152 0.000 0.264 39 K C -0.918 175.582 176.600 -0.168 0.000 1.007 39 K CA 0.263 56.485 56.287 -0.108 0.000 0.941 39 K CB 0.768 33.262 32.500 -0.010 0.000 0.966 39 K HN -0.159 8.096 8.250 0.007 0.000 0.480 40 I N -0.403 119.939 120.570 -0.381 0.000 2.466 40 I HA 0.266 4.329 4.170 -0.177 0.000 0.289 40 I C -0.651 175.113 176.117 -0.589 0.000 1.026 40 I CA -1.809 59.292 61.300 -0.331 0.000 1.078 40 I CB 1.113 38.999 38.000 -0.189 0.000 1.249 40 I HN -0.015 7.915 8.210 -0.467 0.000 0.429 41 Y N 4.817 124.973 120.300 -0.241 0.000 2.391 41 Y HA 0.258 4.663 4.550 -0.241 0.000 0.341 41 Y C -1.533 174.005 175.900 -0.603 0.000 0.965 41 Y CA -1.328 56.556 58.100 -0.359 0.000 1.067 41 Y CB 3.292 41.557 38.460 -0.325 0.000 1.199 41 Y HN -0.052 8.176 8.280 -0.086 0.000 0.450 42 W N 1.233 122.297 121.300 -0.394 0.000 2.349 42 W HA 0.180 4.731 4.660 -0.181 0.000 0.309 42 W C -1.483 174.715 176.519 -0.534 0.000 1.083 42 W CA -1.034 56.113 57.345 -0.330 0.000 1.224 42 W CB 1.572 30.912 29.460 -0.201 0.000 1.256 42 W HN 0.491 8.630 8.180 -0.068 0.000 0.461 43 F N 3.055 123.108 119.950 0.171 0.000 2.507 43 F HA 0.860 5.613 4.527 0.051 -0.195 0.325 43 F C -1.211 174.547 175.800 -0.071 0.000 1.116 43 F CA -2.163 55.864 58.000 0.043 0.000 0.930 43 F CB 3.521 42.520 39.000 -0.002 0.000 1.146 43 F HN 0.877 9.283 8.300 0.177 0.000 0.447 44 K N -0.156 120.246 120.400 0.002 0.000 2.397 44 K HA 0.434 4.465 4.320 -0.482 0.000 0.253 44 K C -0.384 176.101 176.600 -0.190 0.000 0.932 44 K CA -1.574 54.510 56.287 -0.338 0.000 0.795 44 K CB 2.564 34.695 32.500 -0.614 0.000 1.159 44 K HN 0.249 8.556 8.250 0.096 0.000 0.424 45 D N 4.399 124.672 120.400 -0.212 0.000 2.730 45 D HA -0.406 4.286 4.640 -0.103 -0.113 0.227 45 D C 0.350 176.611 176.300 -0.064 0.000 1.196 45 D CA 1.674 55.604 54.000 -0.117 0.000 0.620 45 D CB -1.737 39.000 40.800 -0.106 0.000 1.012 45 D HN 0.536 8.731 8.370 -0.292 0.000 0.411 46 G N -5.961 102.810 108.800 -0.048 0.000 2.314 46 G HA2 -0.463 3.459 3.960 -0.063 0.000 0.292 46 G HA3 -0.463 3.467 3.960 -0.049 0.000 0.292 46 G C -1.305 173.603 174.900 0.013 0.000 1.059 46 G CA 0.270 45.348 45.100 -0.036 0.000 0.982 46 G HN 0.332 8.589 8.290 -0.053 0.002 0.505 47 K N -2.247 118.201 120.400 0.081 0.000 2.512 47 K HA 0.211 4.591 4.320 0.099 0.000 0.263 47 K C -1.776 174.965 176.600 0.236 0.000 0.966 47 K CA -1.608 54.747 56.287 0.114 0.000 0.851 47 K CB 3.789 36.319 32.500 0.048 0.000 1.395 47 K HN -0.695 7.547 8.250 0.102 0.070 0.440 48 Q N 1.194 121.111 119.800 0.194 0.000 2.256 48 Q HA 0.302 4.739 4.340 0.163 0.000 0.257 48 Q C -0.289 175.760 176.000 0.081 0.000 0.936 48 Q CA -0.826 55.075 55.803 0.163 0.000 0.903 48 Q CB 1.715 30.560 28.738 0.178 0.000 1.263 48 Q HN 0.230 8.586 8.270 0.143 0.000 0.440 49 I N 4.505 125.092 120.570 0.028 0.000 2.460 49 I HA 0.238 4.465 4.170 0.095 0.000 0.298 49 I C -0.719 175.435 176.117 0.061 0.000 0.989 49 I CA -0.689 60.644 61.300 0.055 0.000 1.173 49 I CB 1.678 39.681 38.000 0.004 0.000 1.338 49 I HN -0.257 7.923 8.210 -0.049 0.000 0.456 50 S N 4.640 120.391 115.700 0.085 0.000 2.586 50 S HA 0.371 4.879 4.470 0.063 0.000 0.274 50 S C 0.252 174.890 174.600 0.064 0.000 1.281 50 S CA -3.536 54.707 58.200 0.072 0.000 1.035 50 S CB 1.419 64.662 63.200 0.072 0.000 0.962 50 S HN 0.167 8.545 8.310 0.113 0.000 0.512 51 P HA -0.083 4.354 4.420 0.027 0.000 0.216 51 P C 0.269 177.589 177.300 0.035 0.000 1.153 51 P CA 1.743 64.863 63.100 0.033 0.000 0.844 51 P CB 0.333 32.045 31.700 0.020 0.000 0.787 52 K N -2.233 118.189 120.400 0.037 0.000 2.708 52 K HA 0.154 4.491 4.320 0.027 0.000 0.219 52 K C -0.750 175.877 176.600 0.045 0.000 1.068 52 K CA -1.096 55.211 56.287 0.033 0.000 1.212 52 K CB -1.371 31.145 32.500 0.026 0.000 0.978 52 K HN -0.505 7.768 8.250 0.038 0.000 0.475 53 S N 0.268 116.008 115.700 0.067 0.000 2.580 53 S HA -0.102 4.410 4.470 0.071 0.000 0.274 53 S C 0.496 175.143 174.600 0.077 0.000 1.329 53 S CA -0.380 57.873 58.200 0.087 0.000 1.036 53 S CB 1.025 64.313 63.200 0.147 0.000 0.919 53 S HN -0.649 7.592 8.310 0.070 0.111 0.515 54 D N 6.147 126.584 120.400 0.061 0.000 2.144 54 D HA -0.138 4.516 4.640 0.024 0.000 0.207 54 D C 1.072 177.389 176.300 0.028 0.000 0.970 54 D CA 2.474 56.495 54.000 0.035 0.000 0.853 54 D CB 0.230 41.041 40.800 0.019 0.000 1.007 54 D HN 0.368 8.775 8.370 0.062 0.000 0.469 55 H N -0.502 118.511 119.070 -0.095 0.000 2.289 55 H HA -0.299 4.154 4.556 -0.171 0.000 0.296 55 H C -0.164 175.017 175.328 -0.245 0.000 1.091 55 H CA 2.663 58.573 56.048 -0.230 0.000 1.274 55 H CB 0.727 30.247 29.762 -0.404 0.000 1.364 55 H HN 0.240 8.580 8.280 0.100 0.000 0.490 56 Y N -6.005 114.429 120.300 0.223 0.000 2.403 56 Y HA 0.473 5.248 4.550 0.138 -0.143 0.323 56 Y C 0.437 176.363 175.900 0.043 0.000 1.226 56 Y CA -0.789 57.383 58.100 0.119 0.000 1.235 56 Y CB 2.127 40.620 38.460 0.056 0.000 1.248 56 Y HN -0.814 7.559 8.280 0.155 0.000 0.489 57 T N 3.724 118.402 114.554 0.206 0.000 2.985 57 T HA 0.266 4.653 4.350 0.062 0.000 0.315 57 T C -1.631 173.071 174.700 0.004 0.000 1.001 57 T CA 0.020 62.169 62.100 0.082 0.000 1.016 57 T CB 1.360 70.258 68.868 0.050 0.000 0.993 57 T HN 0.480 8.870 8.240 0.250 0.000 0.454 58 I N 7.956 128.507 120.570 -0.031 0.000 2.315 58 I HA 0.200 4.443 4.170 -0.124 -0.148 0.291 58 I C -0.950 175.160 176.117 -0.011 0.000 1.006 58 I CA -0.230 61.030 61.300 -0.067 0.000 1.265 58 I CB 0.501 38.457 38.000 -0.073 0.000 1.387 58 I HN 0.710 8.917 8.210 -0.004 0.000 0.475 59 Q N 7.665 127.466 119.800 0.003 0.000 2.285 59 Q HA 0.315 4.662 4.340 0.012 0.000 0.269 59 Q C -1.783 174.241 176.000 0.040 0.000 1.030 59 Q CA -1.274 54.538 55.803 0.014 0.000 0.788 59 Q CB 4.069 32.805 28.738 -0.003 0.000 1.266 59 Q HN 0.191 8.461 8.270 -0.001 0.000 0.438 60 R N 3.200 123.723 120.500 0.038 0.000 2.514 60 R HA 0.384 4.986 4.340 0.065 -0.222 0.301 60 R C -0.555 175.762 176.300 0.028 0.000 0.962 60 R CA -1.121 55.007 56.100 0.047 0.000 0.882 60 R CB 2.016 32.344 30.300 0.046 0.000 1.143 60 R HN 0.179 8.465 8.270 0.026 0.000 0.452 61 D N 1.399 121.818 120.400 0.031 0.000 2.411 61 D HA 0.013 4.663 4.640 0.015 0.000 0.251 61 D C 1.497 177.805 176.300 0.014 0.000 1.201 61 D CA -0.266 53.746 54.000 0.020 0.000 0.996 61 D CB 1.775 42.589 40.800 0.024 0.000 1.101 61 D HN -0.234 8.161 8.370 0.042 0.000 0.504 62 L N -1.328 119.900 121.223 0.009 0.000 2.083 62 L HA -0.304 4.038 4.340 0.003 0.000 0.209 62 L C 1.116 177.988 176.870 0.004 0.000 1.083 62 L CA 2.249 57.092 54.840 0.005 0.000 0.752 62 L CB -0.075 41.987 42.059 0.004 0.000 0.899 62 L HN 0.029 8.264 8.230 0.010 0.000 0.433 63 D N -4.782 115.623 120.400 0.008 0.000 2.269 63 D HA -0.136 4.505 4.640 0.002 0.000 0.208 63 D C 0.631 176.930 176.300 -0.001 0.000 0.963 63 D CA 1.043 55.046 54.000 0.005 0.000 0.864 63 D CB 0.167 40.975 40.800 0.013 0.000 0.936 63 D HN -0.638 7.895 8.370 0.012 -0.156 0.505 64 G N -2.213 106.590 108.800 0.005 0.000 2.309 64 G HA2 -0.201 3.808 3.960 0.005 0.000 0.183 64 G HA3 -0.201 3.749 3.960 -0.017 0.000 0.183 64 G C -1.125 173.788 174.900 0.022 0.000 1.063 64 G CA -0.340 44.761 45.100 0.002 0.000 0.768 64 G HN -0.614 7.517 8.290 0.012 0.166 0.490 65 T N 2.163 116.743 114.554 0.043 0.000 2.832 65 T HA 0.217 4.614 4.350 0.079 0.000 0.313 65 T C 0.058 174.821 174.700 0.104 0.000 1.035 65 T CA -0.068 62.076 62.100 0.073 0.000 0.950 65 T CB 0.643 69.552 68.868 0.068 0.000 0.984 65 T HN -0.254 8.007 8.240 0.036 0.000 0.486 66 C N 8.897 128.288 119.300 0.152 0.000 2.662 66 C HA -0.199 4.369 4.460 0.181 0.000 0.420 66 C C -1.090 174.048 174.990 0.246 0.000 1.314 66 C CA 0.849 60.005 59.018 0.230 0.000 1.963 66 C CB 0.426 28.381 27.740 0.358 0.000 2.686 66 C HN 0.697 9.014 8.230 0.144 0.000 0.609 67 S N 2.375 118.180 115.700 0.176 0.000 2.776 67 S HA 0.565 5.340 4.470 0.158 -0.210 0.284 67 S C -1.303 173.287 174.600 -0.016 0.000 1.160 67 S CA -1.261 57.002 58.200 0.105 0.000 1.051 67 S CB 1.706 64.949 63.200 0.072 0.000 1.037 67 S HN 0.236 8.634 8.310 0.147 0.000 0.485 68 L N 7.580 128.717 121.223 -0.143 0.000 2.275 68 L HA 0.559 4.886 4.340 -0.302 -0.168 0.288 68 L C -1.954 174.867 176.870 -0.082 0.000 1.046 68 L CA -0.795 53.846 54.840 -0.331 0.000 0.805 68 L CB 2.676 44.175 42.059 -0.933 0.000 1.193 68 L HN 0.459 8.656 8.230 -0.055 0.000 0.426 69 H N 8.275 127.287 119.070 -0.096 0.000 2.621 69 H HA 0.954 5.652 4.556 -0.048 -0.171 0.360 69 H C -1.013 174.352 175.328 0.061 0.000 1.163 69 H CA -1.884 54.145 56.048 -0.032 0.000 1.194 69 H CB 4.279 34.014 29.762 -0.045 0.000 1.649 69 H HN 0.872 9.085 8.280 0.065 0.107 0.532 70 T N 6.034 120.280 114.554 -0.514 0.000 3.066 70 T HA 0.434 4.820 4.350 0.059 0.000 0.318 70 T C -0.692 173.788 174.700 -0.366 0.000 0.979 70 T CA -0.565 61.427 62.100 -0.179 0.000 1.025 70 T CB 1.478 70.380 68.868 0.058 0.000 1.002 70 T HN 0.218 7.733 8.240 -1.209 0.000 0.453 71 T N 6.443 120.939 114.554 -0.097 0.000 2.915 71 T HA -0.258 4.162 4.350 0.118 0.000 0.269 71 T C -0.813 173.800 174.700 -0.145 0.000 1.071 71 T CA 2.544 64.634 62.100 -0.016 0.000 1.132 71 T CB 0.290 69.165 68.868 0.010 0.000 0.878 71 T HN 0.250 8.489 8.240 -0.001 0.000 0.479 72 A N 0.264 122.916 122.820 -0.279 0.000 2.402 72 A HA 0.333 4.743 4.320 -0.111 -0.157 0.291 72 A C -2.112 175.407 177.584 -0.108 0.000 1.051 72 A CA -1.524 50.385 52.037 -0.213 0.000 0.716 72 A CB 2.057 20.911 19.000 -0.243 0.000 1.223 72 A HN -0.421 7.447 8.150 -0.419 0.031 0.425 73 S N 3.375 119.091 115.700 0.026 0.000 2.454 73 S HA 0.502 5.380 4.470 0.245 -0.261 0.306 73 S C -0.488 174.189 174.600 0.128 0.000 1.100 73 S CA -1.664 56.617 58.200 0.136 0.000 1.087 73 S CB 2.478 65.747 63.200 0.114 0.000 1.019 73 S HN -0.054 8.258 8.310 0.004 0.000 0.480 74 T N 0.384 115.030 114.554 0.153 0.000 2.910 74 T HA 0.326 4.735 4.350 0.098 0.000 0.287 74 T C 0.472 175.234 174.700 0.104 0.000 1.050 74 T CA -1.999 60.168 62.100 0.112 0.000 1.011 74 T CB 3.130 72.056 68.868 0.098 0.000 1.195 74 T HN -0.097 8.522 8.240 0.193 -0.263 0.540 75 L N 0.053 121.323 121.223 0.079 0.000 2.043 75 L HA -0.338 4.042 4.340 0.066 0.000 0.212 75 L C 2.370 179.279 176.870 0.066 0.000 1.075 75 L CA 4.389 59.268 54.840 0.065 0.000 0.752 75 L CB -0.320 41.769 42.059 0.049 0.000 0.891 75 L HN 0.398 8.672 8.230 0.072 0.000 0.432 76 D N -2.574 117.861 120.400 0.058 0.000 2.104 76 D HA -0.303 4.356 4.640 0.032 0.000 0.194 76 D C 2.228 178.568 176.300 0.067 0.000 0.994 76 D CA 3.380 57.406 54.000 0.044 0.000 0.830 76 D CB -0.084 40.731 40.800 0.025 0.000 0.959 76 D HN 0.031 8.428 8.370 0.055 0.006 0.452 77 D N -2.611 117.858 120.400 0.116 0.000 2.172 77 D HA -0.282 4.488 4.640 0.216 0.000 0.196 77 D C 0.412 176.870 176.300 0.263 0.000 0.999 77 D CA 2.352 56.490 54.000 0.230 0.000 0.856 77 D CB -0.263 40.728 40.800 0.318 0.000 0.934 77 D HN -0.543 7.816 8.370 0.104 0.074 0.453 78 D N -2.409 118.112 120.400 0.202 0.000 2.383 78 D HA -0.259 4.555 4.640 0.290 0.000 0.233 78 D C -0.037 176.331 176.300 0.113 0.000 1.233 78 D CA 1.041 55.157 54.000 0.192 0.000 0.881 78 D CB 0.582 41.448 40.800 0.111 0.000 1.212 78 D HN -0.642 7.714 8.370 0.160 0.110 0.467 79 G N -2.675 106.191 108.800 0.109 0.000 2.233 79 G HA2 -0.212 3.750 3.960 0.005 0.000 0.162 79 G HA3 -0.212 4.012 3.960 -0.070 -0.306 0.162 79 G C -2.557 172.364 174.900 0.034 0.000 1.327 79 G CA -0.310 44.796 45.100 0.010 0.000 1.187 79 G HN 0.127 8.511 8.290 0.158 0.000 0.479 80 N N 2.000 120.668 118.700 -0.054 0.000 2.576 80 N HA 0.671 5.713 4.740 0.088 -0.249 0.269 80 N C -0.830 174.655 175.510 -0.042 0.000 1.058 80 N CA -2.076 50.975 53.050 0.003 0.000 0.860 80 N CB 1.224 39.701 38.487 -0.017 0.000 1.249 80 N HN -0.316 8.105 8.380 -0.141 -0.126 0.525 81 Y N 3.586 123.850 120.300 -0.060 0.000 2.624 81 Y HA 0.138 4.928 4.550 0.021 -0.227 0.354 81 Y C 0.798 176.688 175.900 -0.017 0.000 1.051 81 Y CA 0.027 58.104 58.100 -0.039 0.000 1.377 81 Y CB -0.924 37.437 38.460 -0.165 0.000 1.168 81 Y HN -0.165 8.359 8.280 0.408 0.000 0.525 82 T N 6.304 120.933 114.554 0.126 0.000 2.799 82 T HA 0.435 4.982 4.350 -0.002 -0.198 0.286 82 T C -1.594 173.137 174.700 0.052 0.000 0.973 82 T CA 0.560 62.702 62.100 0.071 0.000 1.035 82 T CB 1.433 70.348 68.868 0.077 0.000 0.932 82 T HN 0.765 9.081 8.240 0.126 0.000 0.469 83 I N 8.378 128.857 120.570 -0.151 0.000 2.382 83 I HA 0.802 5.018 4.170 -0.323 -0.239 0.285 83 I C -2.253 173.848 176.117 -0.026 0.000 1.007 83 I CA -2.259 58.843 61.300 -0.331 0.000 1.142 83 I CB 2.551 40.011 38.000 -0.900 0.000 1.289 83 I HN 0.756 8.859 8.210 -0.179 0.000 0.453 84 M N 10.116 129.791 119.600 0.126 0.000 2.238 84 M HA 0.471 5.203 4.480 0.207 -0.128 0.350 84 M C -2.348 174.071 176.300 0.197 0.000 1.138 84 M CA -1.155 54.268 55.300 0.205 0.000 1.040 84 M CB 3.368 36.113 32.600 0.243 0.000 1.639 84 M HN -0.275 8.116 8.290 0.168 0.000 0.451 85 A N 4.712 127.612 122.820 0.133 0.000 2.337 85 A HA 0.970 5.556 4.320 0.104 -0.204 0.329 85 A C -2.252 175.364 177.584 0.053 0.000 1.146 85 A CA -2.080 49.993 52.037 0.061 0.000 0.800 85 A CB 3.429 22.383 19.000 -0.077 0.000 1.220 85 A HN -0.002 8.227 8.150 0.131 0.000 0.472 86 A N 1.316 124.183 122.820 0.078 0.000 2.318 86 A HA 0.446 4.789 4.320 0.038 0.000 0.324 86 A C -2.415 175.174 177.584 0.009 0.000 1.170 86 A CA -1.305 50.767 52.037 0.059 0.000 0.810 86 A CB 1.462 20.533 19.000 0.118 0.000 1.198 86 A HN -0.052 8.156 8.150 0.097 0.000 0.484 87 N N 0.669 119.363 118.700 -0.009 0.000 2.308 87 N HA 0.388 5.115 4.740 -0.021 0.000 0.283 87 N C -1.116 174.387 175.510 -0.012 0.000 1.105 87 N CA -2.116 50.920 53.050 -0.024 0.000 0.840 87 N CB 3.873 42.327 38.487 -0.055 0.000 1.633 87 N HN -0.408 7.969 8.380 -0.004 0.000 0.476 88 P HA 0.066 4.486 4.420 -0.000 0.000 0.239 88 P C -1.254 176.044 177.300 -0.004 0.000 1.184 88 P CA 1.691 64.789 63.100 -0.003 0.000 0.760 88 P CB 0.153 31.851 31.700 -0.003 0.000 0.884 89 Q N -4.162 115.633 119.800 -0.007 0.000 2.185 89 Q HA 0.206 4.547 4.340 0.002 0.000 0.234 89 Q C -1.059 174.941 176.000 -0.000 0.000 0.819 89 Q CA -0.310 55.492 55.803 -0.001 0.000 0.961 89 Q CB 1.898 30.638 28.738 0.003 0.000 1.140 89 Q HN -0.014 8.129 8.270 -0.014 0.119 0.492 90 G N -2.374 106.421 108.800 -0.008 0.000 2.358 90 G HA2 -0.075 3.884 3.960 -0.002 0.000 0.303 90 G HA3 -0.075 3.884 3.960 -0.002 0.000 0.303 90 G C -3.073 171.814 174.900 -0.021 0.000 1.537 90 G CA 0.110 45.206 45.100 -0.008 0.000 0.928 90 G HN -0.684 7.471 8.290 -0.012 0.127 0.656 91 R N 1.193 121.685 120.500 -0.014 0.000 2.513 91 R HA 0.381 4.796 4.340 -0.034 -0.095 0.301 91 R C -1.183 175.112 176.300 -0.009 0.000 0.968 91 R CA -0.892 55.199 56.100 -0.016 0.000 0.872 91 R CB 2.412 32.713 30.300 0.002 0.000 1.177 91 R HN 0.053 8.320 8.270 -0.005 0.000 0.444 92 I N 2.346 122.898 120.570 -0.029 0.000 3.067 92 I HA 0.622 4.826 4.170 0.058 0.000 0.312 92 I C -1.903 174.315 176.117 0.167 0.000 1.073 92 I CA -1.721 59.594 61.300 0.026 0.000 1.016 92 I CB 3.347 41.281 38.000 -0.110 0.000 1.227 92 I HN 0.056 8.225 8.210 -0.068 0.000 0.456 93 S N 0.589 116.474 115.700 0.308 0.000 2.579 93 S HA 0.688 5.519 4.470 0.347 -0.153 0.272 93 S C -0.623 174.117 174.600 0.234 0.000 1.141 93 S CA -0.821 57.554 58.200 0.291 0.000 0.843 93 S CB 2.903 66.178 63.200 0.125 0.000 1.122 93 S HN -0.008 8.473 8.310 0.286 0.000 0.468 94 C N -3.072 116.224 119.300 -0.008 0.000 3.303 94 C HA 0.389 4.809 4.460 -0.066 0.000 0.340 94 C C -1.944 172.952 174.990 -0.157 0.000 1.274 94 C CA -0.970 57.941 59.018 -0.178 0.000 1.234 94 C CB 3.110 30.501 27.740 -0.581 0.000 1.532 94 C HN 0.254 8.484 8.230 0.001 0.000 0.483 95 T N 0.907 115.411 114.554 -0.083 0.000 2.865 95 T HA 0.673 5.206 4.350 -0.035 -0.203 0.294 95 T C -1.215 173.510 174.700 0.042 0.000 1.119 95 T CA -1.422 60.665 62.100 -0.022 0.000 1.007 95 T CB 1.945 70.813 68.868 0.001 0.000 1.225 95 T HN 0.013 8.216 8.240 -0.062 0.000 0.515 96 G N 0.091 108.939 108.800 0.080 0.000 2.733 96 G HA2 0.421 4.541 3.960 0.266 0.000 0.288 96 G HA3 0.421 4.533 3.960 0.254 0.000 0.288 96 G C -3.470 171.468 174.900 0.063 0.000 1.373 96 G CA -0.556 44.646 45.100 0.170 0.000 0.895 96 G HN -0.174 8.158 8.290 0.071 0.000 0.479 97 R N -0.141 120.307 120.500 -0.086 0.000 2.562 97 R HA 0.757 5.255 4.340 0.004 -0.155 0.298 97 R C -1.626 174.726 176.300 0.087 0.000 0.961 97 R CA -1.582 54.459 56.100 -0.098 0.000 0.881 97 R CB 2.723 32.825 30.300 -0.330 0.000 1.159 97 R HN -0.421 7.726 8.270 -0.205 0.000 0.450 98 L N 3.152 124.466 121.223 0.151 0.000 2.341 98 L HA 0.459 4.938 4.340 0.232 0.000 0.267 98 L C -0.478 176.454 176.870 0.103 0.000 1.009 98 L CA -1.255 53.707 54.840 0.204 0.000 0.819 98 L CB 3.500 45.743 42.059 0.307 0.000 1.323 98 L HN -0.276 8.028 8.230 0.124 0.000 0.425 99 M N 2.779 122.423 119.600 0.073 0.000 2.053 99 M HA 0.262 4.744 4.480 0.003 0.000 0.297 99 M C -2.224 174.055 176.300 -0.036 0.000 0.921 99 M CA -0.462 54.839 55.300 0.002 0.000 0.918 99 M CB 2.594 35.174 32.600 -0.033 0.000 1.499 99 M HN 0.054 8.402 8.290 0.097 0.000 0.422 100 V N 3.526 123.422 119.914 -0.029 0.000 2.448 100 V HA 0.655 4.970 4.120 -0.082 -0.245 0.295 100 V C -0.396 175.638 176.094 -0.100 0.000 1.025 100 V CA -3.031 59.240 62.300 -0.047 0.000 0.859 100 V CB 0.782 32.629 31.823 0.040 0.000 0.988 100 V HN 0.307 8.495 8.190 -0.003 0.000 0.431 101 Q N 6.016 125.686 119.800 -0.217 0.000 2.293 101 Q HA 0.242 4.525 4.340 -0.095 0.000 0.261 101 Q C -1.130 174.952 176.000 0.136 0.000 0.960 101 Q CA -1.817 53.883 55.803 -0.172 0.000 0.882 101 Q CB 3.349 31.693 28.738 -0.657 0.000 1.275 101 Q HN -0.240 7.851 8.270 -0.298 0.000 0.445 102 A N 5.757 128.659 122.820 0.136 0.000 2.476 102 A HA -0.018 4.595 4.320 0.138 -0.209 0.275 102 A C -0.995 176.717 177.584 0.214 0.000 1.133 102 A CA 1.096 53.224 52.037 0.153 0.000 0.797 102 A CB -0.084 18.972 19.000 0.093 0.000 1.081 102 A HN 0.539 8.739 8.150 0.082 0.000 0.510 103 V N 4.059 124.097 119.914 0.206 0.000 3.645 103 V HA 0.082 4.256 4.120 0.090 0.000 0.275 103 V C -1.010 175.108 176.094 0.039 0.000 1.356 103 V CA -0.614 61.750 62.300 0.107 0.000 1.051 103 V CB 1.285 33.126 31.823 0.029 0.000 0.828 103 V HN 0.557 8.862 8.190 0.191 0.000 0.441 104 N N -0.781 117.952 118.700 0.054 0.000 2.329 104 N HA 0.144 4.895 4.740 0.017 0.000 0.282 104 N C -1.739 173.792 175.510 0.035 0.000 1.198 104 N CA -0.522 52.547 53.050 0.031 0.000 0.790 104 N CB 2.410 40.911 38.487 0.023 0.000 1.579 104 N HN -0.640 7.788 8.380 0.080 0.000 0.475 105 S N -0.019 115.695 115.700 0.024 0.000 2.509 105 S HA 0.180 4.667 4.470 0.029 0.000 0.297 105 S C 0.700 175.312 174.600 0.019 0.000 1.118 105 S CA -0.490 57.724 58.200 0.023 0.000 1.074 105 S CB 1.669 64.880 63.200 0.018 0.000 1.038 105 S HN 0.063 8.383 8.310 0.017 0.000 0.498 106 G N 2.478 111.291 108.800 0.020 0.000 2.750 106 G HA2 0.019 3.990 3.960 0.018 0.000 0.250 106 G HA3 0.019 3.990 3.960 0.018 0.000 0.250 106 G C -0.583 174.324 174.900 0.013 0.000 1.230 106 G CA -1.394 43.716 45.100 0.018 0.000 0.883 106 G HN 0.233 8.537 8.290 0.023 0.000 0.573 107 P HA -0.056 4.368 4.420 0.007 0.000 0.216 107 P C -0.633 176.671 177.300 0.007 0.000 1.153 107 P CA 0.499 63.604 63.100 0.008 0.000 0.844 107 P CB 0.448 32.152 31.700 0.007 0.000 0.787 108 S N 0.768 116.473 115.700 0.009 0.000 2.465 108 S HA 0.062 4.536 4.470 0.007 0.000 0.279 108 S C -0.370 174.236 174.600 0.009 0.000 1.201 108 S CA -1.138 57.067 58.200 0.008 0.000 1.053 108 S CB 0.233 63.437 63.200 0.008 0.000 0.953 108 S HN -0.446 7.870 8.310 0.010 0.000 0.488 109 S N 4.746 120.451 115.700 0.008 0.000 2.973 109 S HA -0.256 4.219 4.470 0.009 0.000 0.357 109 S C -0.009 174.597 174.600 0.009 0.000 1.159 109 S CA 0.728 58.933 58.200 0.008 0.000 1.423 109 S CB -0.701 62.503 63.200 0.007 0.000 1.115 109 S HN 0.365 8.679 8.310 0.007 0.000 0.563 110 G N 0.000 108.806 108.800 0.011 0.000 5.446 110 G HA2 0.000 nan 3.960 nan 0.000 0.244 110 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 110 G CA 0.000 45.107 45.100 0.011 0.000 0.502 110 G HN 0.000 8.297 8.290 0.012 0.000 0.925