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 2eeb_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGSDD ARRLTVMSLQ ESGLKVNQPA SFAIRLNGAK GKIDAKVHSP DATA SEQUENCE SGAVEECHVS ELEPDKYAVR FIPHENGVHT IDVKFNGSHV VGSPFKVRVG DATA SEQUENCE EPGQAG 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 3.963 3.960 0.005 0.000 0.244 1 G C 0.000 174.904 174.900 0.006 0.000 0.946 1 G CA 0.000 45.103 45.100 0.005 0.000 0.502 2 S N -0.726 114.978 115.700 0.006 0.000 2.517 2 S HA 0.109 4.583 4.470 0.007 0.000 0.228 2 S C 0.223 174.828 174.600 0.008 0.000 1.060 2 S CA 0.962 59.166 58.200 0.007 0.000 0.937 2 S CB 0.777 63.980 63.200 0.006 0.000 0.840 2 S HN -0.047 8.266 8.310 0.005 0.000 0.546 3 S N 1.994 117.698 115.700 0.007 0.000 2.516 3 S HA 0.222 4.697 4.470 0.009 0.000 0.268 3 S C -0.597 174.007 174.600 0.007 0.000 1.251 3 S CA -0.418 57.786 58.200 0.008 0.000 1.153 3 S CB 0.114 63.319 63.200 0.007 0.000 1.009 3 S HN -0.172 8.142 8.310 0.006 0.000 0.479 4 G N 3.410 112.214 108.800 0.008 0.000 2.168 4 G HA2 -0.057 3.907 3.960 0.006 0.000 0.066 4 G HA3 -0.057 3.906 3.960 0.005 0.000 0.066 4 G C -2.170 172.734 174.900 0.007 0.000 0.769 4 G CA 0.085 45.188 45.100 0.006 0.000 1.176 4 G HN 0.016 8.311 8.290 0.009 0.000 0.423 5 S N 1.927 117.631 115.700 0.006 0.000 2.515 5 S HA -0.013 4.460 4.470 0.005 0.000 0.285 5 S C -0.147 174.459 174.600 0.009 0.000 1.265 5 S CA 0.432 58.636 58.200 0.006 0.000 1.079 5 S CB 0.332 63.535 63.200 0.005 0.000 0.877 5 S HN -0.188 8.125 8.310 0.005 0.000 0.493 6 S N 4.276 119.983 115.700 0.012 0.000 2.537 6 S HA 0.230 4.709 4.470 0.015 0.000 0.301 6 S C 0.335 174.946 174.600 0.018 0.000 1.092 6 S CA -0.901 57.308 58.200 0.016 0.000 1.048 6 S CB 1.747 64.960 63.200 0.021 0.000 1.053 6 S HN -0.220 8.097 8.310 0.010 0.000 0.501 7 G N 3.992 112.803 108.800 0.018 0.000 2.751 7 G HA2 -0.046 3.924 3.960 0.017 0.000 0.187 7 G HA3 -0.046 3.924 3.960 0.017 0.000 0.187 7 G C -0.171 174.745 174.900 0.026 0.000 1.733 7 G CA 0.255 45.366 45.100 0.019 0.000 0.898 7 G HN 0.233 8.534 8.290 0.018 0.000 0.408 8 S N 1.244 116.960 115.700 0.026 0.000 2.614 8 S HA 0.043 4.533 4.470 0.034 0.000 0.251 8 S C -1.203 173.425 174.600 0.047 0.000 1.388 8 S CA 1.362 59.582 58.200 0.033 0.000 0.973 8 S CB 0.656 63.871 63.200 0.026 0.000 0.926 8 S HN 0.082 8.405 8.310 0.021 0.000 0.580 9 D N -1.377 119.059 120.400 0.060 0.000 2.626 9 D HA 0.119 4.814 4.640 0.093 0.000 0.278 9 D C -1.337 175.010 176.300 0.079 0.000 1.211 9 D CA -0.059 53.999 54.000 0.096 0.000 0.903 9 D CB 2.398 43.283 40.800 0.142 0.000 1.408 9 D HN -0.053 8.348 8.370 0.052 0.000 0.454 10 D N -1.018 119.440 120.400 0.096 0.000 2.622 10 D HA 0.198 4.817 4.640 -0.035 0.000 0.262 10 D C -0.898 175.271 176.300 -0.219 0.000 1.189 10 D CA -1.048 52.930 54.000 -0.037 0.000 0.985 10 D CB -1.960 38.807 40.800 -0.055 0.000 0.994 10 D HN 0.285 8.768 8.370 0.188 0.000 0.513 11 A N 1.672 124.432 122.820 -0.100 0.000 1.942 11 A HA -0.130 3.925 4.320 -0.442 0.000 0.209 11 A C 0.956 178.452 177.584 -0.148 0.000 1.214 11 A CA 1.670 53.620 52.037 -0.145 0.000 0.686 11 A CB 1.376 20.433 19.000 0.095 0.000 0.871 11 A HN -0.366 7.777 8.150 -0.011 0.000 0.460 12 R N -2.684 117.772 120.500 -0.073 0.000 2.293 12 R HA -0.254 4.070 4.340 -0.026 0.000 0.219 12 R C 0.514 176.768 176.300 -0.078 0.000 1.091 12 R CA 1.653 57.724 56.100 -0.050 0.000 1.004 12 R CB -0.127 30.157 30.300 -0.026 0.000 0.865 12 R HN 0.299 8.541 8.270 -0.045 0.000 0.469 13 R N -1.015 119.403 120.500 -0.137 0.000 4.394 13 R HA -0.023 4.265 4.340 -0.086 0.000 0.257 13 R C -2.131 174.060 176.300 -0.182 0.000 1.727 13 R CA -0.486 55.532 56.100 -0.136 0.000 1.497 13 R CB -1.868 28.351 30.300 -0.136 0.000 1.406 13 R HN 0.047 8.142 8.270 -0.175 0.070 0.745 14 L N -0.575 120.566 121.223 -0.137 0.000 2.464 14 L HA 0.427 4.807 4.340 -0.126 -0.116 0.266 14 L C -0.670 176.181 176.870 -0.032 0.000 0.965 14 L CA -0.363 54.406 54.840 -0.119 0.000 0.833 14 L CB 4.724 46.678 42.059 -0.174 0.000 1.296 14 L HN -0.653 7.438 8.230 -0.092 0.083 0.405 15 T N 5.827 120.369 114.554 -0.019 0.000 2.807 15 T HA 0.278 4.642 4.350 0.023 0.000 0.279 15 T C -1.184 173.508 174.700 -0.013 0.000 0.993 15 T CA -1.457 60.644 62.100 0.002 0.000 0.970 15 T CB 1.860 70.730 68.868 0.004 0.000 0.950 15 T HN 0.263 8.486 8.240 -0.028 0.000 0.441 16 V N 5.879 125.758 119.914 -0.058 0.000 2.649 16 V HA 0.012 4.091 4.120 -0.068 0.000 0.292 16 V C -0.253 175.802 176.094 -0.065 0.000 1.055 16 V CA 0.333 62.556 62.300 -0.129 0.000 1.023 16 V CB 0.771 32.340 31.823 -0.423 0.000 0.992 16 V HN 0.331 8.497 8.190 -0.039 0.000 0.480 17 M N 5.614 125.209 119.600 -0.007 0.000 2.658 17 M HA 0.345 4.823 4.480 -0.003 0.000 0.295 17 M C -0.993 175.338 176.300 0.052 0.000 1.248 17 M CA -0.927 54.385 55.300 0.020 0.000 0.843 17 M CB 4.003 36.628 32.600 0.042 0.000 1.749 17 M HN 0.427 8.741 8.290 0.040 0.000 0.464 18 S N -0.879 114.846 115.700 0.043 0.000 3.410 18 S HA -0.391 4.102 4.470 0.039 0.000 0.369 18 S C -1.521 173.131 174.600 0.086 0.000 0.961 18 S CA 0.442 58.679 58.200 0.061 0.000 1.248 18 S CB -1.459 61.788 63.200 0.078 0.000 0.914 18 S HN 0.309 8.636 8.310 0.028 0.000 0.497 19 L N -0.719 120.507 121.223 0.006 0.000 2.280 19 L HA 0.187 4.539 4.340 0.019 0.000 0.287 19 L C -0.893 175.957 176.870 -0.032 0.000 1.023 19 L CA -0.528 54.275 54.840 -0.063 0.000 0.819 19 L CB 1.454 43.343 42.059 -0.283 0.000 1.212 19 L HN -0.592 7.632 8.230 -0.018 -0.005 0.420 20 Q N 6.490 126.303 119.800 0.021 0.000 2.286 20 Q HA 0.062 4.407 4.340 0.010 0.000 0.257 20 Q C -0.252 175.754 176.000 0.011 0.000 0.941 20 Q CA 0.512 56.326 55.803 0.019 0.000 0.912 20 Q CB 0.734 29.488 28.738 0.027 0.000 1.192 20 Q HN 0.351 8.668 8.270 0.077 0.000 0.410 21 E N 3.547 123.752 120.200 0.009 0.000 2.441 21 E HA 0.099 4.462 4.350 0.022 0.000 0.207 21 E C -0.284 176.332 176.600 0.026 0.000 0.803 21 E CA 0.638 57.050 56.400 0.020 0.000 1.240 21 E CB 1.080 30.796 29.700 0.025 0.000 1.233 21 E HN 0.567 8.932 8.360 0.009 0.000 0.590 22 S N -2.117 113.595 115.700 0.021 0.000 2.741 22 S HA 0.409 5.083 4.470 0.030 -0.186 0.247 22 S C -0.253 174.356 174.600 0.015 0.000 1.050 22 S CA -1.168 57.045 58.200 0.023 0.000 1.025 22 S CB 0.972 64.186 63.200 0.023 0.000 0.897 22 S HN -0.034 8.286 8.310 0.016 0.000 0.508 23 G N 0.342 109.147 108.800 0.008 0.000 5.021 23 G HA2 0.221 4.255 3.960 0.004 0.000 0.254 23 G HA3 0.221 4.304 3.960 0.001 -0.122 0.254 23 G C -2.219 172.673 174.900 -0.012 0.000 0.932 23 G CA -0.223 44.877 45.100 0.001 0.000 0.743 23 G HN -0.338 7.888 8.290 0.007 0.068 0.441 24 L N -0.701 120.509 121.223 -0.021 0.000 2.418 24 L HA 0.085 4.385 4.340 -0.066 0.000 0.265 24 L C -1.231 175.612 176.870 -0.044 0.000 1.143 24 L CA 0.001 54.808 54.840 -0.055 0.000 0.809 24 L CB 1.466 43.467 42.059 -0.096 0.000 1.124 24 L HN -0.602 7.622 8.230 -0.010 0.000 0.456 25 K N 2.486 122.846 120.400 -0.066 0.000 2.376 25 K HA 0.274 4.584 4.320 -0.016 0.000 0.257 25 K C -1.189 175.386 176.600 -0.041 0.000 0.939 25 K CA -1.657 54.605 56.287 -0.041 0.000 0.809 25 K CB 1.613 34.088 32.500 -0.042 0.000 1.121 25 K HN 0.119 8.307 8.250 -0.104 0.000 0.425 26 V N 0.200 120.116 119.914 0.005 0.000 2.999 26 V HA -0.159 4.149 4.120 0.049 -0.159 0.307 26 V C 0.377 176.481 176.094 0.018 0.000 1.084 26 V CA -0.082 62.240 62.300 0.037 0.000 1.155 26 V CB 0.564 32.430 31.823 0.071 0.000 0.975 26 V HN 0.178 8.379 8.190 0.017 0.000 0.490 27 N N -1.523 117.200 118.700 0.039 0.000 2.721 27 N HA -0.439 4.336 4.740 0.057 0.000 0.249 27 N C -1.252 174.248 175.510 -0.017 0.000 1.072 27 N CA 1.331 54.399 53.050 0.030 0.000 0.710 27 N CB -1.246 37.263 38.487 0.037 0.000 0.993 27 N HN 0.470 8.898 8.380 0.079 0.000 0.547 28 Q N -2.895 116.867 119.800 -0.063 0.000 2.345 28 Q HA 0.467 4.767 4.340 -0.067 0.000 0.275 28 Q C -2.477 173.428 176.000 -0.159 0.000 1.063 28 Q CA -2.598 53.151 55.803 -0.089 0.000 0.819 28 Q CB 3.274 31.967 28.738 -0.076 0.000 1.356 28 Q HN -0.596 7.608 8.270 -0.080 0.018 0.418 29 P HA -0.029 4.255 4.420 -0.228 0.000 0.271 29 P C -1.800 175.362 177.300 -0.230 0.000 1.226 29 P CA -0.257 62.732 63.100 -0.186 0.000 0.765 29 P CB -0.014 31.617 31.700 -0.115 0.000 0.835 30 A N 6.965 129.555 122.820 -0.383 0.000 2.385 30 A HA 0.412 4.609 4.320 -0.206 0.000 0.290 30 A C -1.902 175.505 177.584 -0.295 0.000 1.094 30 A CA -0.586 51.222 52.037 -0.383 0.000 0.729 30 A CB 2.452 21.121 19.000 -0.552 0.000 1.194 30 A HN 0.220 8.078 8.150 -0.487 0.000 0.442 31 S N 3.016 118.690 115.700 -0.044 0.000 2.600 31 S HA 0.886 5.568 4.470 0.104 -0.150 0.300 31 S C -0.943 173.751 174.600 0.157 0.000 1.087 31 S CA -1.952 56.271 58.200 0.038 0.000 0.965 31 S CB 3.095 66.268 63.200 -0.044 0.000 1.089 31 S HN 0.033 8.317 8.310 -0.043 0.000 0.496 32 F N -4.723 115.295 119.950 0.113 0.000 2.643 32 F HA 0.559 5.202 4.527 0.039 -0.092 0.314 32 F C -2.355 173.467 175.800 0.037 0.000 1.096 32 F CA -2.176 55.859 58.000 0.059 0.000 0.953 32 F CB 2.113 41.140 39.000 0.046 0.000 1.345 32 F HN 0.296 8.139 8.300 -0.593 0.101 0.468 33 A N -2.068 120.897 122.820 0.242 0.000 2.311 33 A HA 1.086 5.669 4.320 0.067 -0.222 0.334 33 A C -1.720 175.995 177.584 0.219 0.000 1.139 33 A CA -2.747 49.379 52.037 0.148 0.000 0.830 33 A CB 3.087 22.143 19.000 0.093 0.000 1.234 33 A HN -0.035 8.282 8.150 0.278 0.000 0.483 34 I N -0.257 120.416 120.570 0.171 0.000 2.439 34 I HA 0.267 4.508 4.170 0.117 0.000 0.283 34 I C -1.409 174.776 176.117 0.113 0.000 1.023 34 I CA -0.920 60.464 61.300 0.141 0.000 1.100 34 I CB 2.457 40.539 38.000 0.136 0.000 1.238 34 I HN -0.229 8.079 8.210 0.164 0.000 0.445 35 R N 7.405 127.946 120.500 0.068 0.000 2.491 35 R HA 0.173 4.559 4.340 0.077 0.000 0.283 35 R C -1.523 174.794 176.300 0.028 0.000 1.072 35 R CA -0.147 55.985 56.100 0.054 0.000 1.048 35 R CB 1.327 31.645 30.300 0.030 0.000 0.983 35 R HN 0.698 8.998 8.270 0.051 0.000 0.450 36 L N 5.649 126.897 121.223 0.042 0.000 2.319 36 L HA 0.307 4.613 4.340 -0.056 0.000 0.281 36 L C -0.688 176.180 176.870 -0.003 0.000 1.005 36 L CA -0.875 53.967 54.840 0.004 0.000 0.828 36 L CB 1.070 43.165 42.059 0.059 0.000 1.227 36 L HN -0.100 8.171 8.230 0.067 0.000 0.415 37 N N 3.372 122.049 118.700 -0.039 0.000 2.375 37 N HA 0.002 4.737 4.740 -0.009 0.000 0.220 37 N C 0.245 175.742 175.510 -0.022 0.000 1.170 37 N CA 0.730 53.764 53.050 -0.027 0.000 0.833 37 N CB 0.333 38.797 38.487 -0.037 0.000 1.069 37 N HN 0.038 8.372 8.380 -0.076 0.000 0.479 38 G N -1.795 106.999 108.800 -0.010 0.000 2.145 38 G HA2 -0.309 3.669 3.960 0.030 0.000 0.176 38 G HA3 -0.309 3.654 3.960 0.006 0.000 0.176 38 G C -1.802 173.098 174.900 0.001 0.000 1.013 38 G CA -0.121 44.984 45.100 0.008 0.000 0.689 38 G HN 0.035 8.197 8.290 -0.005 0.126 0.506 39 A N -0.308 122.490 122.820 -0.037 0.000 2.249 39 A HA 0.254 4.762 4.320 -0.010 -0.195 0.314 39 A C -0.843 176.853 177.584 0.185 0.000 1.290 39 A CA -0.882 51.120 52.037 -0.060 0.000 0.893 39 A CB 0.917 19.663 19.000 -0.423 0.000 1.165 39 A HN -0.164 7.953 8.150 -0.055 0.000 0.530 40 K N 5.914 126.476 120.400 0.271 0.000 2.211 40 K HA 0.279 4.787 4.320 0.313 0.000 0.237 40 K C -0.106 176.659 176.600 0.275 0.000 1.002 40 K CA -1.613 54.846 56.287 0.286 0.000 0.885 40 K CB 2.210 34.794 32.500 0.140 0.000 1.136 40 K HN -0.419 8.100 8.250 0.189 -0.156 0.448 41 G N 0.771 109.580 108.800 0.016 0.000 1.781 41 G HA2 -0.106 3.800 3.960 -0.091 0.000 0.082 41 G HA3 -0.106 3.713 3.960 -0.235 0.000 0.082 41 G C -1.843 172.833 174.900 -0.372 0.000 0.919 41 G CA -0.270 44.718 45.100 -0.187 0.000 1.202 41 G HN 0.248 8.551 8.290 0.021 0.000 0.393 42 K N 1.805 121.761 120.400 -0.740 0.000 2.469 42 K HA 0.276 4.364 4.320 -0.387 0.000 0.254 42 K C -1.893 174.224 176.600 -0.804 0.000 0.939 42 K CA -1.048 54.894 56.287 -0.576 0.000 0.812 42 K CB 2.241 34.531 32.500 -0.350 0.000 1.301 42 K HN -0.027 7.542 8.250 -1.135 0.000 0.433 43 I N 3.077 123.382 120.570 -0.442 0.000 2.433 43 I HA 0.278 4.277 4.170 -0.286 0.000 0.292 43 I C -1.283 174.738 176.117 -0.159 0.000 1.001 43 I CA -0.971 60.155 61.300 -0.291 0.000 1.119 43 I CB 2.480 40.316 38.000 -0.273 0.000 1.289 43 I HN 0.242 8.262 8.210 -0.316 0.000 0.438 44 D N 6.670 127.014 120.400 -0.093 0.000 2.629 44 D HA 0.361 4.964 4.640 -0.062 0.000 0.250 44 D C -1.749 174.540 176.300 -0.017 0.000 1.126 44 D CA -0.758 53.206 54.000 -0.059 0.000 0.852 44 D CB 3.516 44.278 40.800 -0.063 0.000 1.335 44 D HN 0.298 8.632 8.370 -0.060 0.000 0.518 45 A N 2.877 125.692 122.820 -0.008 0.000 2.499 45 A HA 0.524 5.026 4.320 0.049 -0.152 0.280 45 A C -1.875 175.716 177.584 0.011 0.000 1.135 45 A CA -0.717 51.337 52.037 0.028 0.000 0.744 45 A CB 2.038 21.068 19.000 0.050 0.000 1.213 45 A HN 0.407 8.544 8.150 -0.022 0.000 0.434 46 K N 2.560 122.962 120.400 0.004 0.000 2.385 46 K HA 0.490 4.795 4.320 -0.025 0.000 0.248 46 K C -2.417 174.146 176.600 -0.062 0.000 0.955 46 K CA -1.194 55.065 56.287 -0.046 0.000 0.816 46 K CB 5.049 37.484 32.500 -0.109 0.000 1.250 46 K HN -0.183 8.084 8.250 0.027 0.000 0.434 47 V N 1.353 121.222 119.914 -0.075 0.000 2.394 47 V HA 0.186 4.310 4.120 0.006 0.000 0.282 47 V C -2.030 174.026 176.094 -0.064 0.000 1.031 47 V CA -2.277 60.014 62.300 -0.014 0.000 0.881 47 V CB 2.019 33.902 31.823 0.099 0.000 0.982 47 V HN 0.027 8.186 8.190 -0.052 0.000 0.451 48 H N 8.373 127.492 119.070 0.082 0.000 2.502 48 H HA 0.547 5.147 4.556 0.073 0.000 0.338 48 H C -0.513 174.865 175.328 0.084 0.000 1.155 48 H CA -0.820 55.274 56.048 0.077 0.000 1.237 48 H CB 2.957 32.756 29.762 0.063 0.000 1.534 48 H HN -0.203 8.239 8.280 0.271 0.000 0.523 49 S N -0.438 115.366 115.700 0.172 0.000 2.549 49 S HA 0.525 5.037 4.470 0.069 0.000 0.280 49 S C -0.429 174.209 174.600 0.062 0.000 1.109 49 S CA -2.906 55.347 58.200 0.089 0.000 0.905 49 S CB 1.514 64.751 63.200 0.062 0.000 1.081 49 S HN -0.210 8.207 8.310 0.178 0.000 0.477 50 P HA 0.041 4.475 4.420 0.023 0.000 0.234 50 P C -0.305 177.001 177.300 0.010 0.000 1.167 50 P CA 1.904 65.011 63.100 0.013 0.000 0.763 50 P CB 0.062 31.757 31.700 -0.008 0.000 0.835 51 S N -1.876 113.829 115.700 0.008 0.000 2.470 51 S HA -0.002 4.468 4.470 0.000 0.000 0.225 51 S C 0.520 175.127 174.600 0.012 0.000 1.006 51 S CA 0.647 58.849 58.200 0.003 0.000 0.934 51 S CB 0.370 63.565 63.200 -0.008 0.000 0.778 51 S HN -0.146 8.091 8.310 0.009 0.078 0.517 52 G N -0.325 108.492 108.800 0.027 0.000 2.145 52 G HA2 -0.319 3.670 3.960 0.048 0.000 0.176 52 G HA3 -0.319 3.656 3.960 0.025 0.000 0.176 52 G C -1.540 173.379 174.900 0.032 0.000 1.013 52 G CA -0.129 44.992 45.100 0.034 0.000 0.689 52 G HN -0.597 7.569 8.290 0.036 0.145 0.506 53 A N -0.362 122.477 122.820 0.032 0.000 2.374 53 A HA 0.509 4.839 4.320 0.016 0.000 0.317 53 A C -2.227 175.364 177.584 0.013 0.000 1.094 53 A CA -1.126 50.922 52.037 0.019 0.000 0.765 53 A CB 2.726 21.730 19.000 0.006 0.000 1.268 53 A HN -0.444 7.729 8.150 0.039 0.000 0.438 54 V N 1.377 121.282 119.914 -0.015 0.000 2.380 54 V HA 0.416 4.609 4.120 -0.132 -0.153 0.286 54 V C -0.635 175.431 176.094 -0.047 0.000 1.015 54 V CA -0.910 61.339 62.300 -0.085 0.000 0.834 54 V CB 0.749 32.496 31.823 -0.125 0.000 1.009 54 V HN 0.257 8.444 8.190 -0.005 0.000 0.428 55 E N 8.217 128.408 120.200 -0.015 0.000 2.250 55 E HA 0.266 4.636 4.350 0.034 0.000 0.265 55 E C -1.486 175.125 176.600 0.019 0.000 1.033 55 E CA -2.200 54.223 56.400 0.040 0.000 0.888 55 E CB 2.358 32.139 29.700 0.134 0.000 1.151 55 E HN -0.180 8.170 8.360 -0.016 0.000 0.412 56 E N 0.859 121.085 120.200 0.043 0.000 2.166 56 E HA 0.151 4.509 4.350 0.012 0.000 0.275 56 E C -0.459 176.187 176.600 0.077 0.000 0.941 56 E CA -1.032 55.390 56.400 0.038 0.000 0.784 56 E CB 1.728 31.446 29.700 0.030 0.000 1.115 56 E HN 0.189 8.583 8.360 0.057 0.000 0.399 57 C N 5.828 125.172 119.300 0.072 0.000 2.466 57 C HA 0.022 4.576 4.460 0.158 0.000 0.379 57 C C -0.562 174.481 174.990 0.089 0.000 1.251 57 C CA -0.315 58.769 59.018 0.110 0.000 2.263 57 C CB 1.654 29.456 27.740 0.102 0.000 2.511 57 C HN -0.082 8.172 8.230 0.041 0.000 0.573 58 H N 4.518 123.598 119.070 0.017 0.000 3.026 58 H HA -0.099 4.457 4.556 0.000 0.000 0.289 58 H C -1.361 173.950 175.328 -0.029 0.000 1.022 58 H CA 0.347 56.392 56.048 -0.006 0.000 1.477 58 H CB 0.106 29.863 29.762 -0.010 0.000 1.510 58 H HN 0.049 8.458 8.280 0.215 0.000 0.535 59 V N 9.197 128.844 119.914 -0.444 0.000 2.378 59 V HA 0.527 4.637 4.120 -0.336 -0.191 0.288 59 V C -0.876 174.960 176.094 -0.429 0.000 1.016 59 V CA -1.214 60.868 62.300 -0.363 0.000 0.840 59 V CB 1.082 32.820 31.823 -0.142 0.000 0.994 59 V HN 0.082 8.103 8.190 -0.282 0.000 0.431 60 S N 8.068 123.536 115.700 -0.386 0.000 2.500 60 S HA 0.329 4.693 4.470 -0.176 0.000 0.301 60 S C -1.310 173.215 174.600 -0.125 0.000 1.092 60 S CA -1.198 56.865 58.200 -0.228 0.000 1.030 60 S CB 2.756 65.846 63.200 -0.183 0.000 1.031 60 S HN 0.375 8.480 8.310 -0.343 0.000 0.483 61 E N 6.711 126.831 120.200 -0.133 0.000 2.044 61 E HA 0.161 4.064 4.350 -0.744 0.000 0.282 61 E C -0.889 175.512 176.600 -0.332 0.000 1.031 61 E CA -0.634 55.537 56.400 -0.382 0.000 0.824 61 E CB 0.001 29.564 29.700 -0.228 0.000 1.076 61 E HN 0.517 8.829 8.360 -0.081 0.000 0.395 62 L N 6.035 127.029 121.223 -0.382 0.000 2.362 62 L HA 0.244 4.486 4.340 -0.164 0.000 0.204 62 L C 0.563 177.297 176.870 -0.228 0.000 1.060 62 L CA 0.691 55.396 54.840 -0.226 0.000 0.827 62 L CB 1.040 43.007 42.059 -0.153 0.000 1.027 62 L HN 0.471 8.395 8.230 -0.509 0.000 0.474 63 E N -2.713 117.301 120.200 -0.310 0.000 2.277 63 E HA 0.402 4.666 4.350 -0.144 0.000 0.266 63 E C -1.335 175.124 176.600 -0.234 0.000 0.901 63 E CA -3.400 52.879 56.400 -0.202 0.000 0.782 63 E CB 0.621 30.256 29.700 -0.109 0.000 1.228 63 E HN -0.682 7.418 8.360 -0.434 0.000 0.424 64 P HA 0.020 4.466 4.420 0.044 0.000 0.230 64 P C -1.334 176.041 177.300 0.125 0.000 1.158 64 P CA 1.355 64.470 63.100 0.025 0.000 0.769 64 P CB 0.699 32.414 31.700 0.026 0.000 0.807 65 D N -4.230 116.224 120.400 0.088 0.000 2.500 65 D HA 0.134 4.869 4.640 0.158 0.000 0.217 65 D C -1.461 174.932 176.300 0.155 0.000 1.159 65 D CA 0.001 54.075 54.000 0.123 0.000 0.828 65 D CB 1.664 42.502 40.800 0.064 0.000 1.039 65 D HN 0.208 8.520 8.370 0.021 0.070 0.512 66 K N -1.403 119.074 120.400 0.128 0.000 2.469 66 K HA 0.473 5.090 4.320 0.214 -0.169 0.254 66 K C -2.246 174.403 176.600 0.082 0.000 0.939 66 K CA -1.163 55.208 56.287 0.140 0.000 0.812 66 K CB 3.497 36.021 32.500 0.040 0.000 1.301 66 K HN -1.060 7.074 8.250 0.027 0.132 0.433 67 Y N 0.220 120.518 120.300 -0.004 0.000 2.581 67 Y HA 0.218 4.746 4.550 -0.038 0.000 0.345 67 Y C -1.918 173.940 175.900 -0.070 0.000 1.036 67 Y CA -0.864 57.217 58.100 -0.033 0.000 1.042 67 Y CB 5.179 43.626 38.460 -0.023 0.000 1.289 67 Y HN -0.431 8.018 8.280 0.283 0.000 0.471 68 A N -0.857 121.972 122.820 0.014 0.000 2.342 68 A HA 0.735 5.136 4.320 -0.099 -0.141 0.323 68 A C -2.388 175.075 177.584 -0.202 0.000 1.125 68 A CA -1.975 50.005 52.037 -0.094 0.000 0.785 68 A CB 3.180 22.132 19.000 -0.079 0.000 1.221 68 A HN 0.365 8.518 8.150 0.005 0.000 0.463 69 V N 3.185 122.861 119.914 -0.396 0.000 2.419 69 V HA 0.789 4.970 4.120 -0.317 -0.252 0.287 69 V C -1.320 174.531 176.094 -0.405 0.000 1.017 69 V CA -1.186 60.810 62.300 -0.506 0.000 0.844 69 V CB 2.924 34.241 31.823 -0.844 0.000 1.011 69 V HN 0.534 8.451 8.190 -0.454 0.000 0.429 70 R N 8.858 129.305 120.500 -0.088 0.000 2.428 70 R HA 0.191 4.538 4.340 0.012 0.000 0.294 70 R C -2.287 174.128 176.300 0.192 0.000 1.000 70 R CA -1.541 54.585 56.100 0.045 0.000 0.960 70 R CB 2.627 32.971 30.300 0.073 0.000 1.076 70 R HN 0.368 8.611 8.270 -0.046 0.000 0.475 71 F N -0.034 119.903 119.950 -0.023 0.000 2.665 71 F HA 0.387 4.909 4.527 -0.009 0.000 0.308 71 F C -2.884 172.875 175.800 -0.067 0.000 1.112 71 F CA -1.127 56.866 58.000 -0.010 0.000 0.972 71 F CB 2.613 41.646 39.000 0.055 0.000 1.295 71 F HN 0.414 8.555 8.300 -0.078 0.112 0.440 72 I N 1.839 122.268 120.570 -0.234 0.000 2.287 72 I HA 0.393 4.254 4.170 -0.515 0.000 0.290 72 I C -1.271 174.495 176.117 -0.586 0.000 1.069 72 I CA -2.826 58.178 61.300 -0.493 0.000 1.237 72 I CB 0.970 38.701 38.000 -0.448 0.000 1.418 72 I HN 0.375 8.574 8.210 -0.018 0.000 0.481 73 P HA -0.029 4.563 4.420 0.287 0.000 0.264 73 P C -1.615 175.779 177.300 0.156 0.000 1.537 73 P CA -0.099 62.955 63.100 -0.077 0.000 1.189 73 P CB -2.046 29.473 31.700 -0.302 0.000 1.687 74 H N -0.975 118.316 119.070 0.369 0.000 2.792 74 H HA 0.436 5.142 4.556 0.251 0.000 0.298 74 H C -1.460 173.984 175.328 0.194 0.000 1.042 74 H CA -2.244 53.961 56.048 0.262 0.000 1.300 74 H CB 0.154 29.995 29.762 0.131 0.000 1.431 74 H HN -0.158 8.305 8.280 0.304 0.000 0.496 75 E N 4.548 124.892 120.200 0.240 0.000 2.460 75 E HA 0.192 4.523 4.350 -0.031 0.000 0.277 75 E C -1.198 175.382 176.600 -0.033 0.000 1.010 75 E CA -1.369 54.978 56.400 -0.089 0.000 0.838 75 E CB 3.557 32.857 29.700 -0.667 0.000 1.448 75 E HN 0.179 8.744 8.360 0.343 0.000 0.462 76 N N 0.268 118.930 118.700 -0.063 0.000 2.273 76 N HA 0.105 4.852 4.740 0.011 0.000 0.231 76 N C -0.600 174.900 175.510 -0.016 0.000 1.134 76 N CA 0.019 53.059 53.050 -0.017 0.000 0.856 76 N CB -0.015 38.464 38.487 -0.013 0.000 1.068 76 N HN 0.261 8.583 8.380 -0.097 0.000 0.510 77 G N 0.356 109.133 108.800 -0.038 0.000 2.687 77 G HA2 -0.126 3.853 3.960 0.031 0.000 0.106 77 G HA3 -0.126 3.829 3.960 -0.009 0.000 0.106 77 G C -2.427 172.487 174.900 0.025 0.000 1.082 77 G CA 0.358 45.457 45.100 -0.000 0.000 1.394 77 G HN -0.303 7.844 8.290 -0.096 0.085 0.627 78 V N 1.806 121.726 119.914 0.010 0.000 2.547 78 V HA 0.272 4.535 4.120 0.239 0.000 0.299 78 V C -0.155 175.967 176.094 0.046 0.000 1.040 78 V CA -1.402 60.960 62.300 0.103 0.000 0.913 78 V CB 2.073 33.948 31.823 0.087 0.000 0.992 78 V HN -0.111 8.071 8.190 -0.013 0.000 0.449 79 H N 5.714 124.841 119.070 0.095 0.000 2.508 79 H HA 0.321 5.326 4.556 0.120 -0.377 0.344 79 H C -0.598 174.783 175.328 0.089 0.000 1.192 79 H CA -1.562 54.554 56.048 0.113 0.000 1.290 79 H CB 2.385 32.240 29.762 0.155 0.000 1.571 79 H HN 0.095 8.707 8.280 0.552 0.000 0.555 80 T N 3.124 117.809 114.554 0.218 0.000 2.930 80 T HA 0.532 5.135 4.350 0.124 -0.179 0.313 80 T C -1.118 173.680 174.700 0.162 0.000 1.019 80 T CA -0.412 61.773 62.100 0.143 0.000 1.004 80 T CB 1.007 69.918 68.868 0.072 0.000 0.987 80 T HN 0.004 8.392 8.240 0.246 0.000 0.456 81 I N 7.283 127.923 120.570 0.116 0.000 2.474 81 I HA -0.075 4.129 4.170 0.057 0.000 0.287 81 I C -1.510 174.713 176.117 0.176 0.000 1.048 81 I CA 0.431 61.780 61.300 0.081 0.000 1.383 81 I CB 1.190 39.144 38.000 -0.077 0.000 1.412 81 I HN 0.620 8.901 8.210 0.117 0.000 0.531 82 D N 7.672 128.196 120.400 0.207 0.000 2.471 82 D HA 0.415 5.145 4.640 0.150 0.000 0.245 82 D C -1.438 174.900 176.300 0.064 0.000 1.116 82 D CA -0.562 53.544 54.000 0.176 0.000 0.853 82 D CB 2.164 43.184 40.800 0.366 0.000 1.123 82 D HN -0.142 8.340 8.370 0.186 0.000 0.540 83 V N 4.500 124.426 119.914 0.021 0.000 2.384 83 V HA 0.477 4.791 4.120 0.022 -0.181 0.287 83 V C -1.250 174.767 176.094 -0.128 0.000 1.020 83 V CA -1.210 61.096 62.300 0.011 0.000 0.850 83 V CB 1.533 33.431 31.823 0.124 0.000 0.987 83 V HN -0.379 7.853 8.190 0.070 0.000 0.436 84 K N 6.630 126.971 120.400 -0.098 0.000 2.324 84 K HA 0.443 4.840 4.320 -0.130 -0.156 0.253 84 K C -2.220 174.409 176.600 0.048 0.000 0.932 84 K CA -1.393 54.837 56.287 -0.095 0.000 0.799 84 K CB 3.615 36.033 32.500 -0.136 0.000 1.154 84 K HN 0.347 8.569 8.250 -0.048 0.000 0.425 85 F N 3.482 123.399 119.950 -0.055 0.000 2.610 85 F HA 0.385 5.064 4.527 -0.061 -0.188 0.355 85 F C -0.842 174.943 175.800 -0.024 0.000 1.140 85 F CA -0.818 57.155 58.000 -0.045 0.000 1.037 85 F CB 2.089 41.065 39.000 -0.040 0.000 1.287 85 F HN 0.342 8.637 8.300 0.171 0.108 0.457 86 N N 6.959 125.538 118.700 -0.200 0.000 2.776 86 N HA -0.217 4.427 4.740 -0.159 0.000 0.250 86 N C -0.231 175.286 175.510 0.011 0.000 1.112 86 N CA 0.914 53.910 53.050 -0.089 0.000 0.733 86 N CB -0.132 38.373 38.487 0.030 0.000 1.097 86 N HN 0.307 8.454 8.380 -0.388 0.000 0.558 87 G N -4.445 104.364 108.800 0.016 0.000 2.370 87 G HA2 -0.303 3.683 3.960 0.044 0.000 0.268 87 G HA3 -0.303 3.680 3.960 0.038 0.000 0.268 87 G C -1.393 173.566 174.900 0.098 0.000 1.122 87 G CA -0.082 45.047 45.100 0.049 0.000 0.963 87 G HN 0.119 8.370 8.290 -0.014 0.030 0.500 88 S N -1.653 114.126 115.700 0.131 0.000 2.583 88 S HA 0.079 4.674 4.470 0.208 0.000 0.294 88 S C -1.616 173.102 174.600 0.195 0.000 1.121 88 S CA -0.297 58.009 58.200 0.176 0.000 0.910 88 S CB 1.086 64.367 63.200 0.136 0.000 1.102 88 S HN -0.244 8.128 8.310 0.104 0.000 0.451 89 H N 7.591 126.693 119.070 0.052 0.000 2.899 89 H HA 0.381 5.238 4.556 0.081 -0.253 0.303 89 H C 1.373 176.726 175.328 0.042 0.000 1.042 89 H CA -0.010 56.068 56.048 0.050 0.000 1.479 89 H CB 0.301 30.067 29.762 0.008 0.000 1.493 89 H HN 0.191 8.734 8.280 0.438 0.000 0.534 90 V N 1.551 121.548 119.914 0.139 0.000 3.996 90 V HA -0.169 4.085 4.120 0.061 -0.098 0.296 90 V C -0.486 175.651 176.094 0.071 0.000 1.074 90 V CA 0.327 62.685 62.300 0.098 0.000 1.132 90 V CB 0.453 32.345 31.823 0.115 0.000 1.161 90 V HN -0.386 7.876 8.190 0.120 0.000 0.475 91 V N -2.246 117.699 119.914 0.053 0.000 2.811 91 V HA -0.054 4.049 4.120 -0.028 0.000 0.302 91 V C 1.193 177.245 176.094 -0.070 0.000 1.063 91 V CA 0.618 62.919 62.300 0.003 0.000 1.088 91 V CB 0.214 32.047 31.823 0.016 0.000 0.982 91 V HN 0.080 8.304 8.190 0.056 0.000 0.485 92 G N 3.511 112.179 108.800 -0.220 0.000 2.273 92 G HA2 -0.288 3.441 3.960 -0.385 0.000 0.280 92 G HA3 -0.288 3.406 3.960 -0.443 0.000 0.280 92 G C -1.057 173.087 174.900 -1.260 0.000 1.047 92 G CA 0.510 45.292 45.100 -0.530 0.000 0.869 92 G HN 0.208 8.407 8.290 -0.151 0.000 0.502 93 S N 0.006 115.311 115.700 -0.660 0.000 2.526 93 S HA 0.448 4.457 4.470 -0.897 -0.078 0.293 93 S C -1.713 172.777 174.600 -0.183 0.000 1.092 93 S CA -3.183 54.723 58.200 -0.490 0.000 0.980 93 S CB 2.164 65.342 63.200 -0.036 0.000 1.048 93 S HN -0.704 7.384 8.310 -0.348 0.013 0.483 94 P HA 0.131 4.633 4.420 0.062 -0.044 0.273 94 P C -1.620 175.528 177.300 -0.254 0.000 1.250 94 P CA -0.187 62.876 63.100 -0.062 0.000 0.793 94 P CB 0.696 32.397 31.700 0.002 0.000 1.011 95 F N -1.693 118.234 119.950 -0.038 0.000 2.458 95 F HA 0.155 4.655 4.527 -0.044 0.000 0.330 95 F C -0.042 175.735 175.800 -0.039 0.000 1.082 95 F CA -0.664 57.301 58.000 -0.058 0.000 0.995 95 F CB 2.523 41.453 39.000 -0.116 0.000 1.170 95 F HN -0.110 8.376 8.300 0.310 0.000 0.478 96 K N 2.127 122.611 120.400 0.140 0.000 2.164 96 K HA 0.579 5.120 4.320 0.107 -0.157 0.258 96 K C -0.674 175.988 176.600 0.104 0.000 0.951 96 K CA -1.541 54.807 56.287 0.101 0.000 0.844 96 K CB 2.137 34.672 32.500 0.059 0.000 1.099 96 K HN 0.239 8.571 8.250 0.136 0.000 0.435 97 V N -3.869 116.114 119.914 0.115 0.000 2.610 97 V HA 0.415 4.635 4.120 0.071 -0.056 0.298 97 V C -2.164 174.009 176.094 0.132 0.000 1.067 97 V CA -1.474 60.881 62.300 0.092 0.000 0.894 97 V CB 3.116 34.971 31.823 0.054 0.000 1.015 97 V HN -0.122 8.155 8.190 0.146 0.000 0.432 98 R N 5.760 126.321 120.500 0.101 0.000 2.210 98 R HA 0.223 4.668 4.340 0.175 0.000 0.338 98 R C -1.343 175.017 176.300 0.099 0.000 1.062 98 R CA -1.005 55.167 56.100 0.120 0.000 0.902 98 R CB 1.227 31.575 30.300 0.081 0.000 1.050 98 R HN 0.215 8.530 8.270 0.074 0.000 0.461 99 V N 5.601 125.607 119.914 0.153 0.000 2.637 99 V HA -0.180 3.952 4.120 0.021 0.000 0.296 99 V C -0.816 175.330 176.094 0.087 0.000 1.046 99 V CA 0.724 63.085 62.300 0.101 0.000 1.066 99 V CB 0.894 32.851 31.823 0.224 0.000 0.968 99 V HN 0.082 8.438 8.190 0.278 0.000 0.483 100 G N 6.943 115.772 108.800 0.049 0.000 2.357 100 G HA2 0.018 4.000 3.960 0.037 0.000 0.643 100 G HA3 0.018 4.007 3.960 0.049 0.000 0.643 100 G C -2.897 172.019 174.900 0.027 0.000 1.358 100 G CA -0.564 44.561 45.100 0.041 0.000 0.986 100 G HN -0.407 7.900 8.290 0.028 0.000 0.620 101 E N -1.375 118.838 120.200 0.022 0.000 2.363 101 E HA 0.325 4.685 4.350 0.017 0.000 0.281 101 E C -2.255 174.354 176.600 0.015 0.000 0.953 101 E CA -2.097 54.313 56.400 0.016 0.000 0.778 101 E CB 3.729 33.434 29.700 0.010 0.000 1.220 101 E HN 0.056 8.430 8.360 0.023 0.000 0.431 102 P HA 0.050 4.478 4.420 0.013 0.000 0.266 102 P C -0.948 176.358 177.300 0.010 0.000 1.419 102 P CA 0.042 63.150 63.100 0.012 0.000 1.112 102 P CB -0.740 30.967 31.700 0.011 0.000 1.438 103 G N 2.617 111.423 108.800 0.010 0.000 2.338 103 G HA2 -0.004 3.961 3.960 0.007 0.000 0.295 103 G HA3 -0.004 3.960 3.960 0.007 0.000 0.295 103 G C -2.494 172.411 174.900 0.008 0.000 1.461 103 G CA 0.007 45.112 45.100 0.008 0.000 0.817 103 G HN -0.261 8.036 8.290 0.011 0.000 0.556 104 Q N -1.588 118.216 119.800 0.007 0.000 2.292 104 Q HA 0.269 4.614 4.340 0.008 0.000 0.270 104 Q C -1.437 174.566 176.000 0.005 0.000 1.024 104 Q CA -0.528 55.279 55.803 0.007 0.000 0.768 104 Q CB 1.046 29.788 28.738 0.007 0.000 1.250 104 Q HN 0.179 8.453 8.270 0.006 0.000 0.447 105 A N 3.561 126.384 122.820 0.005 0.000 2.271 105 A HA 0.492 4.813 4.320 0.003 0.000 0.317 105 A C -0.444 177.143 177.584 0.004 0.000 1.245 105 A CA 0.067 52.107 52.037 0.004 0.000 0.857 105 A CB -0.134 18.867 19.000 0.003 0.000 1.175 105 A HN 0.468 8.621 8.150 0.006 0.000 0.512 106 G N 0.000 108.802 108.800 0.003 0.000 5.446 106 G HA2 0.000 nan 3.960 nan 0.000 0.244 106 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 106 G CA 0.000 45.102 45.100 0.003 0.000 0.502 106 G HN 0.000 8.291 8.290 0.002 0.000 0.925