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 1uk5_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGAPA EPAAPKSGEA ETPPKHPGVL KVEAILEKVQ GLEQAVDSFE DATA SEQUENCE GKKTDKKYLM IEEYLTKELL ALDSVDPEGR ADVRQARRDG VRKVQTILEK DATA SEQUENCE LEQKASGPSS G 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 3.967 3.960 0.011 0.000 0.244 1 G C 0.000 174.905 174.900 0.009 0.000 0.946 1 G CA 0.000 45.106 45.100 0.009 0.000 0.502 2 S N 1.487 117.192 115.700 0.009 0.000 2.620 2 S HA 0.222 4.697 4.470 0.008 0.000 0.244 2 S C -0.278 174.327 174.600 0.008 0.000 1.192 2 S CA 0.210 58.414 58.200 0.008 0.000 1.148 2 S CB 0.753 63.957 63.200 0.006 0.000 1.106 2 S HN 0.169 8.484 8.310 0.008 0.000 0.474 3 S N 2.219 117.925 115.700 0.010 0.000 3.716 3 S HA -0.285 4.192 4.470 0.012 0.000 0.741 3 S C -0.997 173.610 174.600 0.011 0.000 1.683 3 S CA 1.148 59.354 58.200 0.010 0.000 1.667 3 S CB 0.453 63.658 63.200 0.008 0.000 0.373 3 S HN 0.101 8.418 8.310 0.011 0.000 0.933 4 G N -0.363 108.443 108.800 0.011 0.000 2.312 4 G HA2 0.200 4.165 3.960 0.009 0.000 0.279 4 G HA3 0.200 4.167 3.960 0.012 0.000 0.279 4 G C -2.192 172.715 174.900 0.012 0.000 2.698 4 G CA -0.096 45.010 45.100 0.011 0.000 0.764 4 G HN 0.005 8.302 8.290 0.012 0.000 0.465 5 S N 0.367 116.072 115.700 0.009 0.000 2.561 5 S HA 0.211 4.687 4.470 0.009 0.000 0.292 5 S C -1.847 172.757 174.600 0.007 0.000 1.107 5 S CA -0.356 57.849 58.200 0.009 0.000 0.969 5 S CB 0.520 63.727 63.200 0.011 0.000 1.150 5 S HN -0.368 7.947 8.310 0.008 0.000 0.451 6 S N 5.249 120.952 115.700 0.005 0.000 2.595 6 S HA 0.336 4.808 4.470 0.004 0.000 0.270 6 S C -1.260 173.341 174.600 0.003 0.000 1.145 6 S CA 0.008 58.210 58.200 0.004 0.000 0.825 6 S CB 1.446 64.647 63.200 0.003 0.000 1.107 6 S HN 0.362 8.675 8.310 0.006 0.000 0.461 7 G N -0.290 108.511 108.800 0.002 0.000 2.341 7 G HA2 0.103 4.063 3.960 0.000 0.000 0.299 7 G HA3 0.103 4.064 3.960 0.001 0.000 0.299 7 G C -2.374 172.526 174.900 0.001 0.000 1.274 7 G CA 0.375 45.475 45.100 0.001 0.000 0.853 7 G HN -0.042 8.249 8.290 0.002 0.000 0.493 8 A N 0.332 123.152 122.820 -0.000 0.000 2.392 8 A HA 0.116 4.437 4.320 0.000 0.000 0.289 8 A C -2.909 174.675 177.584 -0.000 0.000 1.309 8 A CA -0.189 51.848 52.037 -0.000 0.000 0.920 8 A CB 0.778 19.778 19.000 -0.000 0.000 1.395 8 A HN 0.025 8.175 8.150 -0.000 0.000 0.511 9 P HA 0.094 4.513 4.420 -0.001 0.000 0.268 9 P C -1.355 175.945 177.300 -0.000 0.000 1.485 9 P CA -0.158 62.941 63.100 -0.000 0.000 1.102 9 P CB -0.971 30.728 31.700 -0.001 0.000 1.501 10 A N 5.578 128.398 122.820 -0.000 0.000 2.969 10 A HA 0.056 4.376 4.320 0.001 0.000 0.303 10 A C -1.731 175.853 177.584 0.001 0.000 1.198 10 A CA -0.089 51.948 52.037 0.000 0.000 0.819 10 A CB 0.983 19.984 19.000 0.000 0.000 1.385 10 A HN 0.204 8.354 8.150 -0.000 0.000 0.479 11 E N 2.559 122.760 120.200 0.001 0.000 2.281 11 E HA 0.563 4.914 4.350 0.003 0.000 0.266 11 E C -2.703 173.899 176.600 0.003 0.000 0.893 11 E CA -1.769 54.633 56.400 0.003 0.000 0.798 11 E CB 1.535 31.237 29.700 0.003 0.000 1.245 11 E HN 0.226 8.587 8.360 0.001 0.000 0.410 12 P HA 0.136 4.558 4.420 0.003 0.000 0.274 12 P C -1.797 175.507 177.300 0.006 0.000 1.256 12 P CA -0.587 62.515 63.100 0.004 0.000 0.795 12 P CB 0.553 32.256 31.700 0.005 0.000 1.038 13 A N -1.434 121.389 122.820 0.005 0.000 2.513 13 A HA 0.102 4.427 4.320 0.008 0.000 0.285 13 A C -1.910 175.676 177.584 0.004 0.000 1.047 13 A CA 0.184 52.224 52.037 0.005 0.000 0.864 13 A CB 1.162 20.165 19.000 0.004 0.000 1.373 13 A HN -0.150 8.002 8.150 0.004 0.000 0.403 14 A N 3.398 126.221 122.820 0.004 0.000 3.399 14 A HA 0.164 4.485 4.320 0.001 0.000 0.262 14 A C -2.860 174.724 177.584 0.001 0.000 1.145 14 A CA -0.804 51.235 52.037 0.002 0.000 0.916 14 A CB 0.081 19.083 19.000 0.002 0.000 1.360 14 A HN 0.191 8.344 8.150 0.006 0.000 0.628 15 P HA 0.192 4.611 4.420 -0.002 0.000 0.281 15 P C -1.508 175.790 177.300 -0.004 0.000 1.252 15 P CA -0.288 62.810 63.100 -0.003 0.000 0.778 15 P CB 0.475 32.172 31.700 -0.004 0.000 0.895 16 K N 1.727 122.124 120.400 -0.006 0.000 2.685 16 K HA 0.086 4.402 4.320 -0.007 0.000 0.290 16 K C -0.817 175.779 176.600 -0.007 0.000 1.018 16 K CA 0.046 56.330 56.287 -0.006 0.000 0.860 16 K CB 2.137 34.635 32.500 -0.004 0.000 1.498 16 K HN -0.093 8.154 8.250 -0.006 0.000 0.390 17 S N 2.129 117.825 115.700 -0.007 0.000 3.158 17 S HA 0.152 4.617 4.470 -0.008 0.000 0.215 17 S C -0.881 173.716 174.600 -0.005 0.000 1.359 17 S CA -0.223 57.973 58.200 -0.007 0.000 0.974 17 S CB 0.021 63.216 63.200 -0.008 0.000 1.336 17 S HN 0.283 8.589 8.310 -0.007 0.000 0.488 18 G N 2.136 110.933 108.800 -0.004 0.000 3.039 18 G HA2 0.300 4.258 3.960 -0.003 0.000 0.329 18 G HA3 0.300 4.259 3.960 -0.002 0.000 0.329 18 G C -0.897 174.002 174.900 -0.002 0.000 1.361 18 G CA -0.377 44.721 45.100 -0.003 0.000 1.088 18 G HN -0.359 7.929 8.290 -0.004 0.000 0.501 19 E N 2.243 122.442 120.200 -0.002 0.000 2.598 19 E HA -0.401 3.947 4.350 -0.002 0.000 0.273 19 E C 0.435 177.035 176.600 -0.001 0.000 1.029 19 E CA 1.060 57.459 56.400 -0.002 0.000 0.985 19 E CB 0.342 30.041 29.700 -0.002 0.000 0.988 19 E HN -0.001 8.358 8.360 -0.003 0.000 0.460 20 A N 2.806 125.626 122.820 -0.000 0.000 6.560 20 A HA -0.379 3.942 4.320 0.001 0.000 0.337 20 A C -0.808 176.776 177.584 0.001 0.000 1.915 20 A CA 0.356 52.394 52.037 0.001 0.000 0.634 20 A CB 0.034 19.035 19.000 0.000 0.000 1.742 20 A HN 0.159 8.309 8.150 -0.000 0.000 0.412 21 E N -2.645 117.556 120.200 0.002 0.000 9.238 21 E HA -0.255 4.096 4.350 0.002 0.000 0.434 21 E C -1.029 175.573 176.600 0.003 0.000 1.429 21 E CA 0.641 57.042 56.400 0.002 0.000 2.485 21 E CB 0.263 29.964 29.700 0.002 0.000 1.045 21 E HN 0.149 8.510 8.360 0.002 0.000 0.377 22 T N 3.325 117.881 114.554 0.004 0.000 2.939 22 T HA -0.122 4.231 4.350 0.006 0.000 0.312 22 T C -1.458 173.245 174.700 0.006 0.000 1.064 22 T CA -0.140 61.963 62.100 0.005 0.000 1.136 22 T CB 0.125 68.996 68.868 0.006 0.000 1.035 22 T HN -0.044 8.198 8.240 0.003 0.000 0.538 23 P HA 0.208 4.632 4.420 0.006 0.000 0.276 23 P C -2.213 175.093 177.300 0.010 0.000 1.261 23 P CA -1.623 61.482 63.100 0.009 0.000 0.800 23 P CB -0.579 31.129 31.700 0.014 0.000 1.066 24 P HA 0.082 4.506 4.420 0.005 0.000 0.275 24 P C -0.696 176.614 177.300 0.017 0.000 1.266 24 P CA -0.836 62.267 63.100 0.005 0.000 0.793 24 P CB 0.735 32.431 31.700 -0.007 0.000 1.074 25 K N -0.659 119.752 120.400 0.018 0.000 2.168 25 K HA 0.016 4.369 4.320 0.055 0.000 0.258 25 K C -0.828 175.803 176.600 0.052 0.000 1.010 25 K CA -0.394 55.918 56.287 0.042 0.000 0.929 25 K CB 0.234 32.754 32.500 0.034 0.000 0.998 25 K HN -0.005 8.250 8.250 0.009 0.000 0.479 26 H N 3.450 122.519 119.070 -0.002 0.000 2.610 26 H HA 0.107 4.662 4.556 -0.002 0.000 0.336 26 H C -0.550 174.776 175.328 -0.002 0.000 1.087 26 H CA -1.370 54.677 56.048 -0.002 0.000 1.405 26 H CB 1.113 30.874 29.762 -0.002 0.000 1.460 26 H HN 0.180 8.568 8.280 0.181 0.000 0.538 27 P HA 0.001 4.416 4.420 -0.008 0.000 0.219 27 P C 1.062 178.434 177.300 0.120 0.000 1.154 27 P CA 1.587 64.656 63.100 -0.051 0.000 0.826 27 P CB 0.244 31.858 31.700 -0.144 0.000 0.795 28 G N -1.819 107.205 108.800 0.374 0.000 2.448 28 G HA2 -0.222 3.848 3.960 0.182 0.000 0.219 28 G HA3 -0.222 4.009 3.960 0.450 0.000 0.219 28 G C 0.992 176.006 174.900 0.189 0.000 1.127 28 G CA 1.847 47.151 45.100 0.340 0.000 0.766 28 G HN 0.093 8.567 8.290 0.306 0.000 0.552 29 V N 1.859 121.910 119.914 0.229 0.000 2.341 29 V HA -0.336 3.803 4.120 0.032 0.000 0.240 29 V C 1.638 177.770 176.094 0.065 0.000 1.035 29 V CA 3.843 66.192 62.300 0.081 0.000 1.033 29 V CB 0.348 32.202 31.823 0.052 0.000 0.678 29 V HN -0.901 7.425 8.190 0.446 0.131 0.464 30 L N -0.222 121.046 121.223 0.075 0.000 2.103 30 L HA -0.462 4.079 4.340 0.032 -0.182 0.215 30 L C 2.449 179.338 176.870 0.032 0.000 1.080 30 L CA 3.420 58.286 54.840 0.042 0.000 0.764 30 L CB -1.133 40.946 42.059 0.033 0.000 0.890 30 L HN -0.146 8.148 8.230 0.106 0.000 0.435 31 K N -1.226 119.198 120.400 0.041 0.000 2.074 31 K HA -0.371 3.961 4.320 0.021 0.000 0.209 31 K C 2.509 179.121 176.600 0.021 0.000 1.048 31 K CA 3.606 59.910 56.287 0.029 0.000 0.926 31 K CB -0.178 32.344 32.500 0.036 0.000 0.713 31 K HN -0.111 8.163 8.250 0.062 0.013 0.444 32 V N -2.030 117.897 119.914 0.022 0.000 2.346 32 V HA -0.225 3.901 4.120 0.009 0.000 0.244 32 V C 1.131 177.229 176.094 0.008 0.000 1.037 32 V CA 3.330 65.637 62.300 0.012 0.000 1.029 32 V CB -0.547 31.280 31.823 0.008 0.000 0.663 32 V HN 0.230 8.320 8.190 0.030 0.118 0.454 33 E N 1.209 121.416 120.200 0.011 0.000 2.171 33 E HA -0.440 3.912 4.350 0.004 0.000 0.197 33 E C 2.370 178.972 176.600 0.004 0.000 0.997 33 E CA 3.477 59.881 56.400 0.007 0.000 0.810 33 E CB -0.615 29.091 29.700 0.011 0.000 0.738 33 E HN 0.146 8.359 8.360 0.017 0.157 0.467 34 A N -1.219 121.605 122.820 0.006 0.000 1.898 34 A HA -0.226 4.094 4.320 0.001 0.000 0.216 34 A C 1.937 179.520 177.584 -0.001 0.000 1.181 34 A CA 3.136 55.174 52.037 0.003 0.000 0.620 34 A CB -0.522 18.481 19.000 0.005 0.000 0.819 34 A HN 0.607 8.643 8.150 0.011 0.120 0.442 35 I N -0.716 119.854 120.570 0.001 0.000 2.133 35 I HA -0.480 3.689 4.170 -0.003 0.000 0.238 35 I C 2.218 178.331 176.117 -0.006 0.000 1.074 35 I CA 3.853 65.152 61.300 -0.002 0.000 1.342 35 I CB 0.225 38.226 38.000 0.002 0.000 1.053 35 I HN -0.854 7.267 8.210 0.004 0.091 0.404 36 L N -0.496 120.724 121.223 -0.005 0.000 2.010 36 L HA -0.601 3.734 4.340 -0.009 0.000 0.219 36 L C 1.940 178.803 176.870 -0.011 0.000 1.077 36 L CA 3.660 58.496 54.840 -0.007 0.000 0.773 36 L CB -0.693 41.363 42.059 -0.005 0.000 0.892 36 L HN 0.554 8.678 8.230 -0.002 0.105 0.436 37 E N -2.083 118.111 120.200 -0.010 0.000 2.169 37 E HA -0.433 3.910 4.350 -0.011 0.000 0.202 37 E C 2.650 179.238 176.600 -0.020 0.000 1.016 37 E CA 3.426 59.819 56.400 -0.012 0.000 0.817 37 E CB -0.323 29.371 29.700 -0.010 0.000 0.736 37 E HN -0.206 8.053 8.360 -0.006 0.097 0.462 38 K N -1.562 118.824 120.400 -0.023 0.000 2.031 38 K HA -0.202 4.092 4.320 -0.043 0.000 0.205 38 K C 2.715 179.289 176.600 -0.043 0.000 1.049 38 K CA 2.503 58.767 56.287 -0.037 0.000 0.939 38 K CB 0.109 32.588 32.500 -0.035 0.000 0.717 38 K HN -0.053 8.055 8.250 -0.018 0.132 0.438 39 V N 1.491 121.387 119.914 -0.030 0.000 2.250 39 V HA -0.638 3.462 4.120 -0.032 0.000 0.253 39 V C 1.784 177.859 176.094 -0.031 0.000 1.065 39 V CA 4.251 66.534 62.300 -0.029 0.000 1.039 39 V CB -0.708 31.104 31.823 -0.018 0.000 0.647 39 V HN 0.049 8.161 8.190 -0.022 0.065 0.446 40 Q N -2.252 117.533 119.800 -0.025 0.000 2.182 40 Q HA -0.412 3.918 4.340 -0.016 0.000 0.213 40 Q C 2.690 178.673 176.000 -0.027 0.000 1.000 40 Q CA 3.486 59.276 55.803 -0.021 0.000 0.889 40 Q CB -0.976 27.752 28.738 -0.017 0.000 0.932 40 Q HN 0.213 8.471 8.270 -0.021 0.000 0.415 41 G N -2.078 106.697 108.800 -0.041 0.000 2.421 41 G HA2 -0.236 3.699 3.960 -0.041 0.000 0.216 41 G HA3 -0.236 3.692 3.960 -0.073 -0.012 0.216 41 G C 1.134 175.996 174.900 -0.063 0.000 1.171 41 G CA 1.823 46.890 45.100 -0.055 0.000 0.775 41 G HN 0.454 8.593 8.290 -0.044 0.125 0.543 42 L N 0.464 121.642 121.223 -0.075 0.000 2.201 42 L HA -0.321 3.963 4.340 -0.094 0.000 0.212 42 L C 2.136 178.984 176.870 -0.037 0.000 1.105 42 L CA 2.291 57.088 54.840 -0.071 0.000 0.775 42 L CB -0.493 41.527 42.059 -0.065 0.000 0.913 42 L HN -0.288 7.807 8.230 -0.074 0.091 0.440 43 E N -0.177 120.007 120.200 -0.027 0.000 2.028 43 E HA -0.389 3.952 4.350 -0.015 0.000 0.190 43 E C 2.383 178.987 176.600 0.007 0.000 0.984 43 E CA 2.911 59.305 56.400 -0.011 0.000 0.800 43 E CB -0.186 29.509 29.700 -0.009 0.000 0.758 43 E HN 0.248 8.451 8.360 -0.030 0.138 0.448 44 Q N -1.587 118.215 119.800 0.004 0.000 2.173 44 Q HA -0.340 4.012 4.340 0.020 0.000 0.208 44 Q C 2.542 178.567 176.000 0.040 0.000 0.989 44 Q CA 3.049 58.862 55.803 0.017 0.000 0.872 44 Q CB -0.271 28.470 28.738 0.005 0.000 0.909 44 Q HN 0.037 8.302 8.270 -0.008 0.000 0.420 45 A N -2.285 120.559 122.820 0.040 0.000 1.873 45 A HA -0.183 4.195 4.320 0.096 0.000 0.215 45 A C 1.019 178.699 177.584 0.159 0.000 1.186 45 A CA 2.468 54.559 52.037 0.091 0.000 0.616 45 A CB -0.562 18.481 19.000 0.071 0.000 0.823 45 A HN -0.631 7.515 8.150 0.013 0.012 0.442 46 V N -1.192 118.777 119.914 0.091 0.000 2.220 46 V HA -0.301 3.895 4.120 0.127 0.000 0.246 46 V C 1.661 177.851 176.094 0.161 0.000 1.049 46 V CA 2.314 64.674 62.300 0.100 0.000 1.003 46 V CB -0.406 31.417 31.823 -0.000 0.000 0.634 46 V HN -0.709 7.417 8.190 0.036 0.085 0.444 47 D N -1.601 118.856 120.400 0.094 0.000 2.239 47 D HA -0.282 4.406 4.640 0.080 0.000 0.202 47 D C 1.002 177.360 176.300 0.097 0.000 0.993 47 D CA 3.292 57.341 54.000 0.082 0.000 0.874 47 D CB -0.073 40.757 40.800 0.050 0.000 0.922 47 D HN -0.017 8.508 8.370 0.063 -0.117 0.464 48 S N -3.251 112.519 115.700 0.117 0.000 2.592 48 S HA 0.059 4.576 4.470 0.078 0.000 0.243 48 S C -1.392 173.299 174.600 0.151 0.000 1.160 48 S CA -1.173 57.088 58.200 0.101 0.000 1.145 48 S CB 0.346 63.585 63.200 0.065 0.000 0.909 48 S HN -0.706 7.521 8.310 0.126 0.159 0.487 49 F N 2.358 122.331 119.950 0.038 0.000 2.461 49 F HA 0.176 4.703 4.527 0.050 0.030 0.332 49 F C -2.215 173.612 175.800 0.046 0.000 1.073 49 F CA -0.664 57.368 58.000 0.053 0.000 1.017 49 F CB 2.354 41.403 39.000 0.080 0.000 1.301 49 F HN 0.192 8.548 8.300 0.310 0.131 0.492 50 E N 1.716 121.048 120.200 -1.447 0.000 2.537 50 E HA 0.082 4.064 4.350 -0.613 0.000 0.301 50 E C -1.883 174.019 176.600 -1.163 0.000 0.990 50 E CA -0.257 55.567 56.400 -0.961 0.000 0.828 50 E CB 2.010 31.474 29.700 -0.393 0.000 1.243 50 E HN 0.079 6.870 8.360 -2.615 0.000 0.414 51 G N 4.169 112.602 108.800 -0.612 0.000 2.451 51 G HA2 -0.136 3.727 3.960 -0.188 0.000 0.083 51 G HA3 -0.136 3.739 3.960 -0.235 -0.056 0.083 51 G C -2.790 172.089 174.900 -0.035 0.000 1.107 51 G CA 0.549 45.495 45.100 -0.256 0.000 1.117 51 G HN 0.123 8.199 8.290 -0.357 0.000 0.454 52 K N -1.972 118.461 120.400 0.056 0.000 2.305 52 K HA 0.362 4.697 4.320 -0.080 -0.063 0.268 52 K C -1.855 174.521 176.600 -0.373 0.000 1.034 52 K CA -1.345 54.894 56.287 -0.080 0.000 0.879 52 K CB 1.679 34.140 32.500 -0.065 0.000 1.506 52 K HN -0.359 8.044 8.250 0.159 -0.058 0.425 53 K N -2.626 117.472 120.400 -0.504 0.000 2.400 53 K HA -0.072 2.760 4.320 -2.481 0.000 0.194 53 K C 0.427 176.941 176.600 -0.144 0.000 1.033 53 K CA 1.452 57.235 56.287 -0.840 0.000 1.021 53 K CB 0.416 32.647 32.500 -0.448 0.000 0.808 53 K HN 0.346 8.420 8.250 -0.293 0.000 0.505 54 T N -4.861 109.663 114.554 -0.049 0.000 3.021 54 T HA -0.001 4.403 4.350 0.091 0.000 0.245 54 T C -0.076 174.691 174.700 0.112 0.000 1.028 54 T CA 0.872 63.005 62.100 0.056 0.000 1.139 54 T CB 0.332 69.211 68.868 0.018 0.000 0.884 54 T HN -0.601 7.541 8.240 -0.092 0.043 0.457 55 D N 3.473 123.937 120.400 0.105 0.000 2.563 55 D HA -0.138 4.556 4.640 0.090 0.000 0.229 55 D C 1.321 177.741 176.300 0.200 0.000 1.159 55 D CA 1.395 55.479 54.000 0.140 0.000 0.869 55 D CB 0.722 41.619 40.800 0.161 0.000 1.203 55 D HN -0.143 8.260 8.370 0.055 0.000 0.478 56 K N 4.749 125.234 120.400 0.142 0.000 2.025 56 K HA -0.408 3.976 4.320 0.108 0.000 0.207 56 K C 2.028 178.726 176.600 0.163 0.000 1.049 56 K CA 3.787 60.147 56.287 0.121 0.000 0.933 56 K CB 0.233 32.777 32.500 0.074 0.000 0.714 56 K HN 0.373 8.687 8.250 0.107 0.000 0.438 57 K N -1.656 118.866 120.400 0.203 0.000 2.077 57 K HA -0.331 4.111 4.320 0.203 0.000 0.213 57 K C 2.279 179.095 176.600 0.360 0.000 1.051 57 K CA 3.246 59.697 56.287 0.274 0.000 0.929 57 K CB -1.029 31.640 32.500 0.281 0.000 0.715 57 K HN -0.024 8.328 8.250 0.170 0.000 0.451 58 Y N -2.733 117.742 120.300 0.291 0.000 2.181 58 Y HA -0.282 4.205 4.550 -0.105 0.000 0.288 58 Y C 1.397 177.294 175.900 -0.005 0.000 1.146 58 Y CA 2.903 61.059 58.100 0.093 0.000 1.164 58 Y CB -0.351 38.197 38.460 0.146 0.000 0.982 58 Y HN -0.079 8.537 8.280 0.555 -0.003 0.515 59 L N -0.843 120.403 121.223 0.039 0.000 2.042 59 L HA -0.535 3.694 4.340 -0.184 0.000 0.210 59 L C 2.360 179.124 176.870 -0.177 0.000 1.076 59 L CA 3.266 58.050 54.840 -0.094 0.000 0.749 59 L CB -0.725 41.335 42.059 0.002 0.000 0.893 59 L HN -0.238 8.017 8.230 0.207 0.099 0.432 60 M N -0.782 118.760 119.600 -0.097 0.000 2.065 60 M HA -0.494 3.772 4.480 -0.358 0.000 0.259 60 M C 2.403 178.671 176.300 -0.053 0.000 1.069 60 M CA 4.562 59.771 55.300 -0.152 0.000 1.110 60 M CB -0.051 32.592 32.600 0.072 0.000 1.328 60 M HN -0.093 8.114 8.290 0.003 0.085 0.405 61 I N -1.149 119.441 120.570 0.034 0.000 2.252 61 I HA -0.572 3.772 4.170 0.290 0.000 0.245 61 I C 1.779 177.802 176.117 -0.157 0.000 1.102 61 I CA 4.234 65.549 61.300 0.024 0.000 1.385 61 I CB -0.573 37.355 38.000 -0.119 0.000 1.064 61 I HN -0.449 7.759 8.210 -0.002 0.000 0.414 62 E N 0.991 120.945 120.200 -0.410 0.000 2.033 62 E HA -0.514 3.563 4.350 -0.455 0.000 0.199 62 E C 1.958 178.417 176.600 -0.234 0.000 1.011 62 E CA 3.728 59.855 56.400 -0.455 0.000 0.815 62 E CB -0.154 29.139 29.700 -0.679 0.000 0.755 62 E HN 0.612 8.528 8.360 -0.525 0.128 0.451 63 E N -0.810 119.254 120.200 -0.228 0.000 2.077 63 E HA -0.336 3.926 4.350 -0.146 0.000 0.193 63 E C 2.355 178.884 176.600 -0.117 0.000 0.989 63 E CA 2.928 59.213 56.400 -0.191 0.000 0.800 63 E CB -0.538 29.006 29.700 -0.259 0.000 0.746 63 E HN 0.331 8.414 8.360 -0.267 0.117 0.452 64 Y N 0.121 120.362 120.300 -0.099 0.000 2.165 64 Y HA -0.325 4.192 4.550 -0.056 0.000 0.286 64 Y C 2.547 178.401 175.900 -0.076 0.000 1.155 64 Y CA 2.494 60.549 58.100 -0.075 0.000 1.164 64 Y CB -0.347 38.069 38.460 -0.073 0.000 0.978 64 Y HN 0.037 8.115 8.280 -0.148 0.113 0.513 65 L N -1.980 119.284 121.223 0.068 0.000 1.970 65 L HA -0.505 3.841 4.340 0.010 0.000 0.212 65 L C 2.290 179.157 176.870 -0.006 0.000 1.071 65 L CA 3.307 58.147 54.840 0.001 0.000 0.751 65 L CB -0.516 41.509 42.059 -0.057 0.000 0.889 65 L HN 0.610 8.665 8.230 0.029 0.192 0.432 66 T N 0.756 115.293 114.554 -0.029 0.000 2.684 66 T HA -0.462 3.873 4.350 -0.024 0.000 0.267 66 T C 1.666 176.361 174.700 -0.008 0.000 1.036 66 T CA 4.911 66.995 62.100 -0.027 0.000 1.148 66 T CB -0.339 68.502 68.868 -0.045 0.000 0.863 66 T HN -0.348 7.860 8.240 -0.054 0.000 0.436 67 K N 0.142 120.544 120.400 0.004 0.000 2.107 67 K HA -0.466 3.857 4.320 0.005 0.000 0.211 67 K C 2.649 179.263 176.600 0.023 0.000 1.049 67 K CA 3.664 59.964 56.287 0.022 0.000 0.927 67 K CB -0.145 32.393 32.500 0.064 0.000 0.714 67 K HN 0.406 8.542 8.250 0.001 0.115 0.452 68 E N -1.564 118.650 120.200 0.024 0.000 2.072 68 E HA -0.253 4.107 4.350 0.016 0.000 0.190 68 E C 2.249 178.851 176.600 0.004 0.000 0.982 68 E CA 2.164 58.572 56.400 0.013 0.000 0.803 68 E CB -0.443 29.262 29.700 0.008 0.000 0.755 68 E HN -0.587 7.690 8.360 0.031 0.101 0.453 69 L N -0.046 121.177 121.223 -0.001 0.000 1.978 69 L HA -0.513 3.824 4.340 -0.005 0.000 0.218 69 L C 2.194 179.063 176.870 -0.003 0.000 1.075 69 L CA 3.439 58.276 54.840 -0.005 0.000 0.767 69 L CB -0.459 41.594 42.059 -0.010 0.000 0.890 69 L HN -0.607 7.527 8.230 -0.002 0.094 0.434 70 L N -3.108 118.113 121.223 -0.003 0.000 2.081 70 L HA -0.479 3.859 4.340 -0.003 0.000 0.212 70 L C 2.059 178.930 176.870 0.001 0.000 1.080 70 L CA 3.313 58.151 54.840 -0.002 0.000 0.754 70 L CB -0.855 41.202 42.059 -0.004 0.000 0.893 70 L HN -0.007 8.220 8.230 -0.004 0.000 0.433 71 A N -2.344 120.478 122.820 0.004 0.000 2.014 71 A HA -0.175 4.149 4.320 0.006 0.000 0.218 71 A C 1.535 179.122 177.584 0.005 0.000 1.163 71 A CA 2.668 54.709 52.037 0.006 0.000 0.652 71 A CB -0.761 18.244 19.000 0.008 0.000 0.808 71 A HN -0.492 7.546 8.150 0.005 0.115 0.449 72 L N -2.932 118.293 121.223 0.003 0.000 2.179 72 L HA -0.296 4.046 4.340 0.003 0.000 0.208 72 L C 1.757 178.628 176.870 0.001 0.000 1.096 72 L CA 2.239 57.080 54.840 0.002 0.000 0.779 72 L CB 0.054 42.112 42.059 -0.001 0.000 0.922 72 L HN -0.093 7.879 8.230 0.001 0.259 0.443 73 D N -1.490 118.910 120.400 0.000 0.000 2.162 73 D HA -0.181 4.459 4.640 -0.001 0.000 0.203 73 D C 2.853 179.154 176.300 0.002 0.000 0.967 73 D CA 2.801 56.801 54.000 0.000 0.000 0.840 73 D CB 0.227 41.026 40.800 -0.001 0.000 0.972 73 D HN 0.171 8.348 8.370 -0.000 0.193 0.482 74 S N -0.410 115.292 115.700 0.003 0.000 2.441 74 S HA -0.291 4.181 4.470 0.004 0.000 0.242 74 S C 0.000 174.605 174.600 0.008 0.000 1.018 74 S CA 1.955 60.158 58.200 0.005 0.000 0.988 74 S CB 0.216 63.420 63.200 0.005 0.000 0.778 74 S HN 0.004 8.195 8.310 0.003 0.121 0.498 75 V N 2.189 122.108 119.914 0.009 0.000 2.572 75 V HA -0.169 3.962 4.120 0.018 0.000 0.291 75 V C -1.279 174.823 176.094 0.013 0.000 1.039 75 V CA 1.497 63.806 62.300 0.014 0.000 1.055 75 V CB 0.698 32.530 31.823 0.015 0.000 0.969 75 V HN -1.011 7.035 8.190 0.007 0.149 0.482 76 D N 5.449 125.860 120.400 0.018 0.000 2.454 76 D HA 0.234 4.880 4.640 0.010 0.000 0.225 76 D C -1.143 175.171 176.300 0.023 0.000 1.081 76 D CA -3.880 50.130 54.000 0.016 0.000 0.864 76 D CB 0.647 41.457 40.800 0.016 0.000 1.040 76 D HN -0.041 8.344 8.370 0.024 0.000 0.517 77 P HA -0.121 4.305 4.420 0.009 0.000 0.224 77 P C 0.652 177.956 177.300 0.007 0.000 1.157 77 P CA 0.581 63.683 63.100 0.002 0.000 0.799 77 P CB 0.831 32.521 31.700 -0.017 0.000 0.809 78 E N -2.890 117.314 120.200 0.008 0.000 4.609 78 E HA -0.360 3.994 4.350 0.008 0.000 0.178 78 E C 0.123 176.724 176.600 0.002 0.000 1.274 78 E CA 2.439 58.844 56.400 0.009 0.000 2.344 78 E CB -1.111 28.600 29.700 0.018 0.000 1.833 78 E HN 0.548 8.895 8.360 0.006 0.016 0.404 79 G N -1.851 106.947 108.800 -0.002 0.000 5.362 79 G HA2 0.092 4.045 3.960 -0.011 0.000 0.208 79 G HA3 0.092 4.050 3.960 -0.003 0.000 0.208 79 G C -1.732 173.156 174.900 -0.020 0.000 1.166 79 G CA -0.016 45.079 45.100 -0.008 0.000 0.659 79 G HN 0.319 8.536 8.290 -0.001 0.073 0.249 80 R N -0.087 120.390 120.500 -0.038 0.000 2.360 80 R HA 0.302 4.606 4.340 -0.060 0.000 0.318 80 R C -0.512 175.734 176.300 -0.090 0.000 0.950 80 R CA -1.177 54.876 56.100 -0.078 0.000 0.837 80 R CB 0.894 31.110 30.300 -0.141 0.000 1.165 80 R HN -0.887 7.362 8.270 -0.035 0.000 0.458 81 A N 6.593 129.369 122.820 -0.074 0.000 1.865 81 A HA -0.408 3.882 4.320 -0.050 0.000 0.217 81 A C 0.803 178.336 177.584 -0.085 0.000 1.191 81 A CA 3.418 55.417 52.037 -0.063 0.000 0.623 81 A CB -0.448 18.525 19.000 -0.045 0.000 0.826 81 A HN 0.711 8.823 8.150 -0.062 0.000 0.444 82 D N -2.255 118.076 120.400 -0.115 0.000 2.191 82 D HA -0.346 4.243 4.640 -0.086 0.000 0.195 82 D C 1.680 177.893 176.300 -0.145 0.000 1.003 82 D CA 2.805 56.725 54.000 -0.133 0.000 0.867 82 D CB -1.252 39.432 40.800 -0.193 0.000 0.926 82 D HN 0.298 8.600 8.370 -0.114 0.000 0.450 83 V N 0.811 120.614 119.914 -0.184 0.000 2.300 83 V HA -0.262 3.791 4.120 -0.112 0.000 0.241 83 V C 1.733 177.786 176.094 -0.068 0.000 1.034 83 V CA 1.609 63.830 62.300 -0.131 0.000 1.021 83 V CB -0.425 31.311 31.823 -0.145 0.000 0.662 83 V HN -0.947 6.995 8.190 -0.209 0.123 0.458 84 R N -0.200 120.263 120.500 -0.061 0.000 2.115 84 R HA -0.547 3.775 4.340 -0.029 0.000 0.239 84 R C 2.345 178.625 176.300 -0.032 0.000 1.133 84 R CA 4.376 60.453 56.100 -0.038 0.000 0.935 84 R CB -0.601 29.679 30.300 -0.034 0.000 0.853 84 R HN 0.757 8.861 8.270 -0.074 0.122 0.433 85 Q N -1.241 118.537 119.800 -0.037 0.000 2.096 85 Q HA -0.371 3.956 4.340 -0.023 0.000 0.208 85 Q C 2.077 178.062 176.000 -0.024 0.000 0.993 85 Q CA 3.080 58.866 55.803 -0.028 0.000 0.862 85 Q CB -0.639 28.081 28.738 -0.031 0.000 0.915 85 Q HN 0.588 8.706 8.270 -0.046 0.125 0.416 86 A N -0.280 122.522 122.820 -0.029 0.000 1.883 86 A HA -0.349 3.961 4.320 -0.016 0.000 0.217 86 A C 2.051 179.626 177.584 -0.014 0.000 1.186 86 A CA 2.685 54.710 52.037 -0.020 0.000 0.624 86 A CB -0.758 18.229 19.000 -0.021 0.000 0.822 86 A HN -0.617 7.439 8.150 -0.041 0.069 0.444 87 R N -0.842 119.649 120.500 -0.016 0.000 2.088 87 R HA -0.420 3.916 4.340 -0.007 0.000 0.232 87 R C 2.161 178.455 176.300 -0.010 0.000 1.136 87 R CA 4.244 60.337 56.100 -0.011 0.000 0.926 87 R CB -0.002 30.292 30.300 -0.011 0.000 0.837 87 R HN 0.492 8.562 8.270 -0.023 0.187 0.429 88 R N -2.709 117.784 120.500 -0.012 0.000 2.170 88 R HA -0.399 3.936 4.340 -0.009 0.000 0.242 88 R C 2.101 178.396 176.300 -0.009 0.000 1.145 88 R CA 3.471 59.565 56.100 -0.010 0.000 0.984 88 R CB -0.790 29.503 30.300 -0.011 0.000 0.869 88 R HN 0.643 8.795 8.270 -0.015 0.109 0.455 89 D N -0.236 120.158 120.400 -0.010 0.000 2.106 89 D HA -0.103 4.533 4.640 -0.008 0.000 0.203 89 D C 2.051 178.347 176.300 -0.007 0.000 0.977 89 D CA 2.659 56.654 54.000 -0.008 0.000 0.844 89 D CB -0.209 40.585 40.800 -0.009 0.000 1.002 89 D HN -0.046 8.087 8.370 -0.012 0.230 0.461 90 G N 0.175 108.971 108.800 -0.007 0.000 2.476 90 G HA2 -0.339 3.618 3.960 -0.006 0.000 0.218 90 G HA3 -0.339 3.618 3.960 -0.005 0.000 0.218 90 G C 1.592 176.488 174.900 -0.006 0.000 1.164 90 G CA 2.461 47.557 45.100 -0.006 0.000 0.768 90 G HN 0.588 8.752 8.290 -0.008 0.121 0.560 91 V N 2.085 121.995 119.914 -0.006 0.000 2.295 91 V HA -0.482 3.634 4.120 -0.007 0.000 0.246 91 V C 1.461 177.551 176.094 -0.007 0.000 1.049 91 V CA 5.388 67.684 62.300 -0.007 0.000 1.024 91 V CB -0.119 31.701 31.823 -0.006 0.000 0.648 91 V HN 0.551 8.626 8.190 -0.007 0.111 0.447 92 R N -1.060 119.437 120.500 -0.006 0.000 2.127 92 R HA -0.421 3.916 4.340 -0.005 0.000 0.238 92 R C 1.570 177.867 176.300 -0.005 0.000 1.134 92 R CA 3.434 59.531 56.100 -0.005 0.000 0.975 92 R CB -0.276 30.021 30.300 -0.005 0.000 0.865 92 R HN -0.298 7.793 8.270 -0.007 0.175 0.447 93 K N -0.827 119.570 120.400 -0.006 0.000 1.965 93 K HA -0.289 4.029 4.320 -0.005 0.000 0.214 93 K C 2.355 178.950 176.600 -0.008 0.000 1.046 93 K CA 3.305 59.589 56.287 -0.006 0.000 0.944 93 K CB -0.180 32.317 32.500 -0.006 0.000 0.726 93 K HN -0.027 8.004 8.250 -0.006 0.215 0.441 94 V N 0.504 120.412 119.914 -0.010 0.000 2.250 94 V HA -0.665 3.445 4.120 -0.017 0.000 0.253 94 V C 2.245 178.329 176.094 -0.016 0.000 1.065 94 V CA 4.362 66.653 62.300 -0.015 0.000 1.039 94 V CB -0.273 31.542 31.823 -0.014 0.000 0.647 94 V HN -0.112 8.072 8.190 -0.009 0.000 0.446 95 Q N -1.711 118.081 119.800 -0.012 0.000 2.047 95 Q HA -0.527 3.805 4.340 -0.013 0.000 0.211 95 Q C 2.670 178.666 176.000 -0.007 0.000 1.005 95 Q CA 3.762 59.559 55.803 -0.010 0.000 0.866 95 Q CB -0.456 28.278 28.738 -0.006 0.000 0.938 95 Q HN 0.163 8.427 8.270 -0.010 0.000 0.414 96 T N 1.500 116.051 114.554 -0.004 0.000 2.778 96 T HA -0.344 4.008 4.350 0.003 0.000 0.269 96 T C 2.165 176.864 174.700 -0.001 0.000 1.050 96 T CA 4.272 66.372 62.100 -0.000 0.000 1.137 96 T CB -0.279 68.589 68.868 0.000 0.000 0.860 96 T HN -0.302 7.868 8.240 -0.005 0.067 0.468 97 I N 1.405 121.970 120.570 -0.009 0.000 2.252 97 I HA -0.442 3.724 4.170 -0.007 0.000 0.245 97 I C 1.595 177.697 176.117 -0.024 0.000 1.102 97 I CA 3.741 65.031 61.300 -0.016 0.000 1.385 97 I CB -0.437 37.549 38.000 -0.023 0.000 1.064 97 I HN -0.085 7.981 8.210 -0.011 0.137 0.414 98 L N 0.049 121.256 121.223 -0.028 0.000 2.017 98 L HA -0.520 3.779 4.340 -0.068 0.000 0.208 98 L C 2.014 178.890 176.870 0.011 0.000 1.073 98 L CA 4.043 58.863 54.840 -0.032 0.000 0.745 98 L CB -0.442 41.595 42.059 -0.037 0.000 0.894 98 L HN 0.213 8.336 8.230 -0.025 0.092 0.432 99 E N -1.728 118.479 120.200 0.013 0.000 2.204 99 E HA -0.344 4.272 4.350 0.035 -0.245 0.195 99 E C 2.736 179.356 176.600 0.034 0.000 0.990 99 E CA 2.736 59.152 56.400 0.026 0.000 0.821 99 E CB -0.161 29.549 29.700 0.017 0.000 0.750 99 E HN 0.191 8.554 8.360 0.004 0.000 0.477 100 K N 0.026 120.442 120.400 0.026 0.000 2.044 100 K HA -0.169 4.174 4.320 0.037 0.000 0.204 100 K C 1.811 178.441 176.600 0.050 0.000 1.049 100 K CA 2.687 58.995 56.287 0.034 0.000 0.945 100 K CB 0.103 32.619 32.500 0.026 0.000 0.724 100 K HN -0.572 7.550 8.250 0.014 0.137 0.440 101 L N 0.700 121.941 121.223 0.030 0.000 1.951 101 L HA -0.553 3.756 4.340 -0.052 0.000 0.222 101 L C 1.222 178.186 176.870 0.158 0.000 1.078 101 L CA 4.147 58.999 54.840 0.021 0.000 0.778 101 L CB -0.217 41.793 42.059 -0.082 0.000 0.893 101 L HN 0.525 8.575 8.230 0.005 0.183 0.436 102 E N -3.431 116.923 120.200 0.256 0.000 2.164 102 E HA -0.560 3.737 4.350 -0.089 0.000 0.206 102 E C 2.558 179.164 176.600 0.010 0.000 1.032 102 E CA 2.966 59.430 56.400 0.106 0.000 0.832 102 E CB -1.020 28.758 29.700 0.129 0.000 0.742 102 E HN -0.189 8.319 8.360 0.247 0.000 0.460 103 Q N -0.529 119.302 119.800 0.052 0.000 2.049 103 Q HA -0.224 4.130 4.340 0.024 0.000 0.198 103 Q C 2.451 178.498 176.000 0.078 0.000 0.971 103 Q CA 2.675 58.505 55.803 0.046 0.000 0.833 103 Q CB -0.022 28.743 28.738 0.044 0.000 0.896 103 Q HN -0.658 7.549 8.270 0.066 0.103 0.434 104 K N -1.575 118.904 120.400 0.133 0.000 2.160 104 K HA -0.373 4.044 4.320 0.163 0.000 0.206 104 K C 2.416 179.195 176.600 0.298 0.000 1.047 104 K CA 2.643 59.071 56.287 0.234 0.000 0.930 104 K CB -0.347 32.359 32.500 0.343 0.000 0.720 104 K HN 0.388 8.512 8.250 0.118 0.196 0.450 105 A N -2.818 120.184 122.820 0.303 0.000 1.897 105 A HA -0.128 4.444 4.320 0.391 -0.017 0.215 105 A C 1.558 179.165 177.584 0.038 0.000 1.181 105 A CA 2.346 54.535 52.037 0.254 0.000 0.620 105 A CB -0.401 18.592 19.000 -0.011 0.000 0.821 105 A HN 0.160 8.320 8.150 0.189 0.104 0.443 106 S N -1.460 114.240 115.700 0.001 0.000 2.607 106 S HA -0.096 4.354 4.470 -0.033 0.000 0.224 106 S C 0.227 174.830 174.600 0.005 0.000 0.969 106 S CA 0.455 58.646 58.200 -0.016 0.000 0.927 106 S CB 0.165 63.352 63.200 -0.023 0.000 0.772 106 S HN -0.434 7.787 8.310 0.002 0.089 0.533 107 G N 1.058 109.874 108.800 0.027 0.000 3.014 107 G HA2 -0.208 3.763 3.960 0.018 0.000 0.683 107 G HA3 -0.208 3.759 3.960 0.011 0.000 0.683 107 G C -3.208 171.714 174.900 0.037 0.000 1.271 107 G CA -0.561 44.553 45.100 0.023 0.000 0.843 107 G HN -0.554 7.631 8.290 0.055 0.138 0.612 108 P HA 0.139 4.592 4.420 0.055 0.000 0.279 108 P C -1.377 175.940 177.300 0.028 0.000 1.282 108 P CA -1.060 62.066 63.100 0.044 0.000 0.788 108 P CB 1.050 32.777 31.700 0.045 0.000 1.139 109 S N -0.284 115.432 115.700 0.027 0.000 2.277 109 S HA 0.034 4.513 4.470 0.016 0.000 0.230 109 S C -1.858 172.754 174.600 0.019 0.000 0.893 109 S CA -0.067 58.145 58.200 0.019 0.000 1.044 109 S CB -0.006 63.204 63.200 0.017 0.000 1.252 109 S HN -0.130 8.199 8.310 0.032 0.000 0.393 110 S N 4.003 119.713 115.700 0.016 0.000 2.481 110 S HA 0.355 4.833 4.470 0.014 0.000 0.262 110 S C -0.631 173.977 174.600 0.012 0.000 1.061 110 S CA 0.831 59.040 58.200 0.015 0.000 1.039 110 S CB 0.687 63.898 63.200 0.018 0.000 1.170 110 S HN 0.083 8.402 8.310 0.015 0.000 0.437 111 G N 0.000 108.806 108.800 0.010 0.000 5.446 111 G HA2 0.000 nan 3.960 nan 0.000 0.244 111 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 111 G CA 0.000 45.105 45.100 0.008 0.000 0.502 111 G HN 0.000 8.296 8.290 0.009 0.000 0.925