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 2ctt_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMEL TFNQAAKGVN KEFTVNIMDT CERCNGKGNE PGTKVQHCHY DATA SEQUENCE CGGSGMETIN TGPFVMRSTC RRCGGRGSII ISPCVVCRGA GQAKQKKRSG DATA SEQUENCE PSSG 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 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.901 174.900 0.002 0.000 0.946 1 G CA 0.000 45.101 45.100 0.002 0.000 0.502 2 S N 0.381 116.083 115.700 0.003 0.000 2.583 2 S HA 0.674 5.146 4.470 0.003 0.000 0.294 2 S C -0.862 173.740 174.600 0.004 0.000 1.121 2 S CA -0.415 57.787 58.200 0.003 0.000 0.910 2 S CB 0.985 64.187 63.200 0.003 0.000 1.102 2 S HN 0.927 9.239 8.310 0.003 0.000 0.451 3 S N 2.005 117.707 115.700 0.005 0.000 2.636 3 S HA 0.232 4.705 4.470 0.005 0.000 0.266 3 S C -1.820 172.783 174.600 0.006 0.000 1.147 3 S CA 0.569 58.772 58.200 0.005 0.000 0.815 3 S CB 1.556 64.760 63.200 0.006 0.000 1.119 3 S HN 0.288 8.600 8.310 0.005 0.000 0.470 4 G N 0.843 109.647 108.800 0.006 0.000 4.314 4 G HA2 0.230 4.195 3.960 0.007 0.000 0.249 4 G HA3 0.230 4.194 3.960 0.005 0.000 0.249 4 G C -1.349 173.554 174.900 0.006 0.000 3.443 4 G CA -0.266 44.838 45.100 0.006 0.000 0.602 4 G HN 0.316 8.610 8.290 0.006 0.000 0.241 5 S N 0.131 115.836 115.700 0.007 0.000 2.747 5 S HA 0.653 5.127 4.470 0.006 0.000 0.300 5 S C -0.589 174.016 174.600 0.008 0.000 1.121 5 S CA -0.413 57.791 58.200 0.007 0.000 0.995 5 S CB 1.659 64.863 63.200 0.008 0.000 1.113 5 S HN 0.097 8.412 8.310 0.009 0.000 0.547 6 S N -0.657 115.047 115.700 0.007 0.000 2.632 6 S HA 0.470 4.945 4.470 0.008 0.000 0.289 6 S C -0.603 174.001 174.600 0.006 0.000 1.115 6 S CA -0.309 57.895 58.200 0.006 0.000 0.889 6 S CB 2.704 65.907 63.200 0.004 0.000 1.116 6 S HN 0.580 8.893 8.310 0.006 0.000 0.486 7 G N 0.312 109.116 108.800 0.005 0.000 3.851 7 G HA2 -0.115 3.847 3.960 0.003 0.000 0.194 7 G HA3 -0.115 3.850 3.960 0.007 0.000 0.194 7 G C -1.179 173.721 174.900 -0.001 0.000 1.402 7 G CA 0.424 45.527 45.100 0.004 0.000 0.901 7 G HN 0.074 8.367 8.290 0.005 0.000 0.685 8 M N -0.735 118.864 119.600 -0.002 0.000 2.461 8 M HA -0.333 4.140 4.480 -0.011 0.000 0.203 8 M C -0.467 175.822 176.300 -0.018 0.000 0.428 8 M CA -0.015 55.279 55.300 -0.011 0.000 0.509 8 M CB -1.577 31.016 32.600 -0.012 0.000 1.851 8 M HN 0.010 8.302 8.290 0.003 0.000 0.834 9 E N -0.601 119.592 120.200 -0.012 0.000 2.001 9 E HA -0.179 4.161 4.350 -0.017 0.000 0.193 9 E C 0.109 176.681 176.600 -0.047 0.000 0.994 9 E CA 1.514 57.903 56.400 -0.017 0.000 0.815 9 E CB 0.622 30.323 29.700 0.002 0.000 0.770 9 E HN 0.062 8.411 8.360 -0.002 0.010 0.453 10 L N -3.429 117.757 121.223 -0.063 0.000 2.256 10 L HA 0.155 4.391 4.340 -0.174 0.000 0.261 10 L C -1.122 175.626 176.870 -0.204 0.000 1.022 10 L CA -0.534 54.204 54.840 -0.170 0.000 0.828 10 L CB 1.898 43.821 42.059 -0.227 0.000 1.374 10 L HN -0.556 7.658 8.230 -0.026 0.000 0.436 11 T N 2.397 116.733 114.554 -0.364 0.000 2.864 11 T HA 0.268 4.540 4.350 -0.130 0.000 0.310 11 T C -1.084 173.380 174.700 -0.393 0.000 1.040 11 T CA 0.119 62.062 62.100 -0.262 0.000 0.977 11 T CB -0.010 68.756 68.868 -0.170 0.000 0.976 11 T HN 0.217 8.164 8.240 -0.487 0.000 0.459 12 F N 7.210 127.162 119.950 0.003 0.000 2.841 12 F HA 0.351 4.881 4.527 0.004 0.000 0.358 12 F C -0.089 175.713 175.800 0.004 0.000 1.261 12 F CA -0.979 57.023 58.000 0.004 0.000 1.233 12 F CB 0.486 39.488 39.000 0.003 0.000 1.008 12 F HN 0.305 8.646 8.300 0.069 0.000 0.507 13 N N -0.852 117.930 118.700 0.137 0.000 2.182 13 N HA -0.068 4.728 4.740 0.094 0.000 0.186 13 N C 0.520 176.077 175.510 0.078 0.000 1.036 13 N CA 1.220 54.324 53.050 0.089 0.000 0.850 13 N CB -0.149 38.367 38.487 0.047 0.000 1.010 13 N HN -0.120 8.306 8.380 0.078 0.000 0.432 14 Q N -0.791 119.048 119.800 0.065 0.000 2.333 14 Q HA 0.187 4.559 4.340 0.054 0.000 0.266 14 Q C -1.402 174.640 176.000 0.071 0.000 1.053 14 Q CA -1.315 54.521 55.803 0.055 0.000 0.890 14 Q CB 2.077 30.834 28.738 0.033 0.000 1.337 14 Q HN -0.267 8.035 8.270 0.053 0.000 0.474 15 A N -0.322 122.535 122.820 0.061 0.000 2.249 15 A HA 0.157 4.531 4.320 0.090 0.000 0.281 15 A C -0.398 177.218 177.584 0.053 0.000 1.127 15 A CA -0.714 51.363 52.037 0.068 0.000 0.833 15 A CB 0.278 19.314 19.000 0.059 0.000 1.140 15 A HN 0.078 8.258 8.150 0.051 0.000 0.502 16 A N -1.017 121.835 122.820 0.055 0.000 2.532 16 A HA -0.115 4.225 4.320 0.033 0.000 0.248 16 A C 0.467 178.073 177.584 0.036 0.000 1.118 16 A CA 0.441 52.503 52.037 0.041 0.000 0.805 16 A CB 0.383 19.409 19.000 0.044 0.000 1.068 16 A HN 0.013 8.201 8.150 0.063 0.000 0.518 17 K N -0.352 120.065 120.400 0.029 0.000 2.098 17 K HA -0.139 4.194 4.320 0.021 0.000 0.203 17 K C 2.264 178.889 176.600 0.042 0.000 1.051 17 K CA 1.461 57.764 56.287 0.026 0.000 0.957 17 K CB 0.136 32.646 32.500 0.015 0.000 0.738 17 K HN 0.238 8.503 8.250 0.025 0.000 0.447 18 G N -0.447 108.383 108.800 0.049 0.000 2.511 18 G HA2 -0.174 3.831 3.960 0.075 0.000 0.216 18 G HA3 -0.174 3.824 3.960 0.063 0.000 0.216 18 G C 0.162 175.129 174.900 0.111 0.000 1.218 18 G CA 0.994 46.138 45.100 0.073 0.000 0.788 18 G HN -0.339 7.975 8.290 0.040 0.000 0.560 19 V N 2.785 122.755 119.914 0.095 0.000 2.304 19 V HA -0.284 3.926 4.120 0.149 0.000 0.239 19 V C -1.010 175.165 176.094 0.134 0.000 1.201 19 V CA 0.315 62.686 62.300 0.119 0.000 1.254 19 V CB -0.731 31.138 31.823 0.077 0.000 1.335 19 V HN -0.338 7.895 8.190 0.071 0.000 0.491 20 N N 6.370 125.190 118.700 0.199 0.000 2.483 20 N HA -0.103 4.666 4.740 0.048 0.000 0.264 20 N C -0.215 175.367 175.510 0.120 0.000 1.197 20 N CA 0.288 53.399 53.050 0.102 0.000 0.927 20 N CB 1.393 39.844 38.487 -0.060 0.000 1.065 20 N HN -0.400 8.149 8.380 0.309 0.017 0.461 21 K N 4.025 124.457 120.400 0.053 0.000 2.368 21 K HA -0.030 4.336 4.320 0.076 0.000 0.282 21 K C -0.352 176.274 176.600 0.044 0.000 1.035 21 K CA 0.708 57.027 56.287 0.054 0.000 0.973 21 K CB -0.002 32.516 32.500 0.031 0.000 0.957 21 K HN 0.101 8.367 8.250 0.026 0.000 0.474 22 E N -0.343 119.900 120.200 0.071 0.000 2.416 22 E HA -0.359 4.037 4.350 0.076 0.000 0.249 22 E C -0.233 176.420 176.600 0.087 0.000 1.124 22 E CA 0.661 57.100 56.400 0.066 0.000 0.732 22 E CB -1.224 28.492 29.700 0.026 0.000 1.286 22 E HN 0.479 8.887 8.360 0.081 0.000 0.394 23 F N -0.247 119.705 119.950 0.004 0.000 2.045 23 F HA -0.308 4.221 4.527 0.003 0.000 0.297 23 F C 0.209 176.011 175.800 0.002 0.000 1.114 23 F CA 2.923 60.924 58.000 0.003 0.000 1.207 23 F CB 0.735 39.736 39.000 0.003 0.000 0.964 23 F HN -0.364 8.102 8.300 0.276 0.000 0.486 24 T N -3.397 111.331 114.554 0.290 0.000 3.933 24 T HA 0.009 4.427 4.350 0.113 0.000 0.357 24 T C -0.486 174.277 174.700 0.105 0.000 1.077 24 T CA -0.590 61.614 62.100 0.172 0.000 1.082 24 T CB 1.257 70.252 68.868 0.212 0.000 1.158 24 T HN -0.699 7.710 8.240 0.282 0.000 0.472 25 V N 6.527 126.481 119.914 0.067 0.000 2.231 25 V HA -0.339 3.807 4.120 0.044 0.000 0.248 25 V C 0.266 176.382 176.094 0.037 0.000 1.054 25 V CA 1.548 63.875 62.300 0.044 0.000 1.015 25 V CB 0.136 31.977 31.823 0.031 0.000 0.638 25 V HN 0.258 8.484 8.190 0.059 0.000 0.444 26 N N -0.842 117.880 118.700 0.035 0.000 2.225 26 N HA -0.204 4.547 4.740 0.019 0.000 0.257 26 N C -0.682 174.841 175.510 0.022 0.000 1.252 26 N CA 1.002 54.068 53.050 0.026 0.000 0.833 26 N CB 0.746 39.249 38.487 0.027 0.000 1.068 26 N HN -0.036 8.367 8.380 0.038 0.000 0.468 27 I N 6.079 126.656 120.570 0.011 0.000 2.354 27 I HA 0.057 4.226 4.170 -0.001 0.000 0.292 27 I C -1.137 174.978 176.117 -0.003 0.000 0.989 27 I CA -0.392 60.909 61.300 0.002 0.000 1.188 27 I CB 1.052 39.052 38.000 -0.001 0.000 1.342 27 I HN 0.182 8.399 8.210 0.010 0.000 0.457 28 M N 7.013 126.607 119.600 -0.011 0.000 2.142 28 M HA 0.432 5.058 4.480 -0.008 -0.150 0.299 28 M C -1.590 174.698 176.300 -0.020 0.000 0.960 28 M CA -1.451 53.842 55.300 -0.012 0.000 0.920 28 M CB 1.994 34.588 32.600 -0.009 0.000 1.541 28 M HN 0.289 8.569 8.290 -0.017 0.000 0.429 29 D N 4.285 124.676 120.400 -0.016 0.000 2.566 29 D HA 0.542 5.168 4.640 -0.023 0.000 0.254 29 D C -1.642 174.649 176.300 -0.014 0.000 1.090 29 D CA -1.642 52.347 54.000 -0.018 0.000 1.034 29 D CB 4.574 45.364 40.800 -0.017 0.000 1.434 29 D HN 0.926 9.288 8.370 -0.012 0.000 0.509 30 T N 2.946 117.491 114.554 -0.015 0.000 2.867 30 T HA -0.138 4.348 4.350 -0.012 -0.143 0.297 30 T C 0.627 175.321 174.700 -0.010 0.000 0.989 30 T CA 2.290 64.383 62.100 -0.012 0.000 1.159 30 T CB 0.121 68.982 68.868 -0.012 0.000 0.928 30 T HN 0.095 8.325 8.240 -0.017 0.000 0.538 31 C N 8.440 127.734 119.300 -0.009 0.000 2.812 31 C HA -0.199 4.257 4.460 -0.007 0.000 0.395 31 C C 0.805 175.791 174.990 -0.007 0.000 1.256 31 C CA 1.087 60.100 59.018 -0.007 0.000 1.962 31 C CB 0.863 28.598 27.740 -0.007 0.000 2.701 31 C HN 0.060 8.285 8.230 -0.009 0.000 0.702 32 E N 2.888 123.085 120.200 -0.006 0.000 2.391 32 E HA 0.045 4.392 4.350 -0.006 0.000 0.206 32 E C 1.006 177.603 176.600 -0.005 0.000 0.851 32 E CA 1.296 57.693 56.400 -0.006 0.000 1.059 32 E CB 0.576 30.273 29.700 -0.005 0.000 1.065 32 E HN 0.419 8.776 8.360 -0.006 0.000 0.512 33 R N -0.433 120.064 120.500 -0.005 0.000 2.075 33 R HA -0.120 4.218 4.340 -0.004 0.000 0.232 33 R C 1.121 177.419 176.300 -0.005 0.000 1.126 33 R CA 2.566 58.663 56.100 -0.005 0.000 0.963 33 R CB 0.625 30.922 30.300 -0.005 0.000 0.858 33 R HN 0.140 8.407 8.270 -0.005 0.000 0.435 34 C N -6.251 113.046 119.300 -0.005 0.000 3.065 34 C HA 0.378 4.835 4.460 -0.005 0.000 0.285 34 C C -0.920 174.067 174.990 -0.005 0.000 1.257 34 C CA -2.434 56.581 59.018 -0.006 0.000 1.691 34 C CB 1.245 28.981 27.740 -0.006 0.000 2.089 34 C HN -0.624 7.602 8.230 -0.006 0.000 0.630 35 N N -0.754 117.943 118.700 -0.006 0.000 2.754 35 N HA -0.354 4.554 4.740 -0.006 -0.172 0.248 35 N C 0.352 175.858 175.510 -0.006 0.000 1.093 35 N CA 1.254 54.301 53.050 -0.006 0.000 0.699 35 N CB -1.397 37.087 38.487 -0.005 0.000 1.016 35 N HN -0.058 8.219 8.380 -0.006 0.099 0.552 36 G N -4.278 104.517 108.800 -0.007 0.000 2.198 36 G HA2 -0.332 3.798 3.960 -0.008 0.000 0.257 36 G HA3 -0.332 3.623 3.960 -0.007 0.000 0.257 36 G C -0.408 174.489 174.900 -0.007 0.000 1.042 36 G CA 0.678 45.773 45.100 -0.007 0.000 0.791 36 G HN -0.144 8.142 8.290 -0.007 0.000 0.502 37 K N -0.540 119.856 120.400 -0.007 0.000 2.240 37 K HA 0.103 4.420 4.320 -0.006 0.000 0.202 37 K C -0.446 176.149 176.600 -0.008 0.000 1.053 37 K CA -0.304 55.979 56.287 -0.006 0.000 0.973 37 K CB 1.186 33.683 32.500 -0.005 0.000 0.924 37 K HN -0.710 7.446 8.250 -0.007 0.090 0.477 38 G N -2.330 106.465 108.800 -0.009 0.000 2.173 38 G HA2 -0.276 3.678 3.960 -0.010 0.000 0.174 38 G HA3 -0.276 3.677 3.960 -0.012 0.000 0.174 38 G C -2.582 172.311 174.900 -0.012 0.000 1.025 38 G CA 0.138 45.232 45.100 -0.011 0.000 0.706 38 G HN 0.071 8.357 8.290 -0.008 0.000 0.499 39 N N -3.808 114.886 118.700 -0.010 0.000 2.591 39 N HA 0.049 4.952 4.740 -0.011 -0.170 0.263 39 N C -1.935 173.571 175.510 -0.007 0.000 1.308 39 N CA -1.396 51.648 53.050 -0.010 0.000 0.837 39 N CB 2.599 41.080 38.487 -0.010 0.000 1.548 39 N HN -0.842 7.533 8.380 -0.008 0.000 0.493 40 E N -0.923 119.273 120.200 -0.007 0.000 2.414 40 E HA 0.086 4.433 4.350 -0.006 0.000 0.263 40 E C -0.279 176.318 176.600 -0.005 0.000 1.000 40 E CA -0.769 55.627 56.400 -0.006 0.000 0.914 40 E CB -0.025 29.672 29.700 -0.005 0.000 0.948 40 E HN -0.243 8.112 8.360 -0.008 0.000 0.444 41 P HA -0.008 4.410 4.420 -0.003 0.000 0.239 41 P C -0.781 176.518 177.300 -0.003 0.000 1.184 41 P CA 0.917 64.015 63.100 -0.003 0.000 0.760 41 P CB -0.164 31.534 31.700 -0.003 0.000 0.884 42 G N -1.649 107.150 108.800 -0.003 0.000 4.238 42 G HA2 0.173 4.132 3.960 -0.002 0.000 0.292 42 G HA3 0.173 4.132 3.960 -0.002 0.000 0.292 42 G C -0.973 173.926 174.900 -0.002 0.000 1.036 42 G CA -0.048 45.050 45.100 -0.002 0.000 0.812 42 G HN -0.043 8.128 8.290 -0.003 0.117 0.489 43 T N -1.862 112.691 114.554 -0.003 0.000 2.901 43 T HA 0.409 4.758 4.350 -0.002 0.000 0.293 43 T C -0.944 173.755 174.700 -0.002 0.000 1.084 43 T CA -1.352 60.746 62.100 -0.002 0.000 1.008 43 T CB 2.498 71.364 68.868 -0.004 0.000 1.170 43 T HN -0.644 7.594 8.240 -0.003 0.000 0.509 44 K N -0.600 119.799 120.400 -0.001 0.000 2.419 44 K HA 0.359 4.680 4.320 0.000 0.000 0.246 44 K C -0.939 175.660 176.600 -0.001 0.000 1.037 44 K CA -1.136 55.151 56.287 0.000 0.000 0.982 44 K CB 1.162 33.663 32.500 0.002 0.000 1.283 44 K HN 0.094 8.343 8.250 -0.001 0.000 0.500 45 V N -2.052 117.863 119.914 0.001 0.000 3.007 45 V HA 0.299 4.506 4.120 -0.007 -0.091 0.311 45 V C -0.714 175.383 176.094 0.005 0.000 1.120 45 V CA -1.720 60.580 62.300 -0.001 0.000 0.980 45 V CB 3.283 35.105 31.823 -0.001 0.000 1.033 45 V HN -0.034 8.158 8.190 0.004 0.000 0.429 46 Q N 1.794 121.593 119.800 -0.003 0.000 2.348 46 Q HA 0.380 4.734 4.340 0.023 0.000 0.271 46 Q C -1.343 174.654 176.000 -0.005 0.000 1.067 46 Q CA -2.027 53.778 55.803 0.003 0.000 0.839 46 Q CB 3.971 32.703 28.738 -0.010 0.000 1.354 46 Q HN 0.397 8.657 8.270 -0.015 0.000 0.447 47 H N 1.679 120.687 119.070 -0.104 0.000 2.722 47 H HA -0.055 4.437 4.556 -0.106 0.000 0.328 47 H C -0.713 174.446 175.328 -0.283 0.000 1.067 47 H CA 1.084 57.040 56.048 -0.154 0.000 1.447 47 H CB 0.479 30.158 29.762 -0.138 0.000 1.469 47 H HN 0.129 8.465 8.280 0.093 0.000 0.544 48 C N 7.644 126.475 119.300 -0.781 0.000 2.388 48 C HA 0.184 4.373 4.460 -0.452 0.000 0.362 48 C C 0.193 174.736 174.990 -0.745 0.000 1.266 48 C CA -1.074 57.585 59.018 -0.598 0.000 2.028 48 C CB 1.399 28.962 27.740 -0.294 0.000 2.440 48 C HN 0.008 7.831 8.230 -0.679 0.000 0.547 49 H N 5.684 124.677 119.070 -0.129 0.000 2.439 49 H HA 0.081 4.592 4.556 -0.074 0.000 0.299 49 H C 0.953 176.311 175.328 0.049 0.000 1.033 49 H CA 1.702 57.734 56.048 -0.027 0.000 1.348 49 H CB 0.425 30.214 29.762 0.044 0.000 1.449 49 H HN 0.271 8.466 8.280 -0.143 0.000 0.544 50 Y N -2.562 117.762 120.300 0.040 0.000 2.003 50 Y HA -0.388 4.183 4.550 0.035 0.000 0.261 50 Y C 2.035 177.938 175.900 0.005 0.000 1.211 50 Y CA 3.133 61.244 58.100 0.017 0.000 1.098 50 Y CB -0.307 38.149 38.460 -0.006 0.000 0.925 50 Y HN 0.157 8.757 8.280 0.534 0.000 0.498 51 C N -6.570 112.820 119.300 0.149 0.000 2.518 51 C HA 0.349 4.997 4.460 0.077 -0.142 0.283 51 C C 1.163 176.183 174.990 0.050 0.000 1.351 51 C CA -1.142 57.921 59.018 0.074 0.000 1.745 51 C CB 1.548 29.317 27.740 0.049 0.000 2.107 51 C HN -0.192 8.124 8.230 0.144 0.000 0.502 52 G N 0.222 109.026 108.800 0.007 0.000 2.132 52 G HA2 -0.378 3.736 3.960 0.003 0.000 0.234 52 G HA3 -0.378 3.653 3.960 0.119 0.000 0.234 52 G C 0.243 175.215 174.900 0.120 0.000 0.989 52 G CA -0.113 45.022 45.100 0.058 0.000 0.676 52 G HN -0.125 8.134 8.290 -0.052 0.000 0.522 53 G N -2.545 106.276 108.800 0.035 0.000 2.148 53 G HA2 -0.281 3.840 3.960 0.044 0.000 0.203 53 G HA3 -0.281 3.767 3.960 0.146 0.000 0.203 53 G C 0.203 175.132 174.900 0.049 0.000 0.993 53 G CA 0.416 45.561 45.100 0.075 0.000 0.661 53 G HN -0.431 7.804 8.290 -0.032 0.036 0.518 54 S N -0.004 115.718 115.700 0.037 0.000 2.526 54 S HA 0.031 4.520 4.470 0.031 0.000 0.220 54 S C 0.886 175.500 174.600 0.023 0.000 1.017 54 S CA -0.424 57.795 58.200 0.032 0.000 0.930 54 S CB 0.944 64.165 63.200 0.036 0.000 0.856 54 S HN -0.331 7.999 8.310 0.033 0.000 0.497 55 G N 2.796 111.606 108.800 0.017 0.000 2.179 55 G HA2 -0.416 3.546 3.960 0.003 0.000 0.257 55 G HA3 -0.416 3.490 3.960 0.007 0.059 0.257 55 G C -1.264 173.649 174.900 0.022 0.000 1.010 55 G CA 0.581 45.688 45.100 0.012 0.000 0.736 55 G HN -0.374 7.924 8.290 0.014 0.000 0.513 56 M N 0.159 119.780 119.600 0.034 0.000 2.393 56 M HA 0.273 4.774 4.480 0.036 0.000 0.316 56 M C -2.747 173.589 176.300 0.060 0.000 1.087 56 M CA -1.726 53.598 55.300 0.040 0.000 0.937 56 M CB 2.949 35.569 32.600 0.033 0.000 1.668 56 M HN -0.758 7.519 8.290 0.037 0.035 0.438 57 E N 3.677 123.919 120.200 0.069 0.000 2.244 57 E HA 0.421 4.829 4.350 0.097 0.000 0.266 57 E C -1.912 174.726 176.600 0.063 0.000 0.914 57 E CA -1.695 54.761 56.400 0.093 0.000 0.794 57 E CB 3.881 33.671 29.700 0.150 0.000 1.210 57 E HN 0.029 8.423 8.360 0.057 0.000 0.414 58 T N 3.132 117.714 114.554 0.047 0.000 2.848 58 T HA 0.378 4.878 4.350 0.041 -0.126 0.285 58 T C -0.757 173.960 174.700 0.030 0.000 0.995 58 T CA -0.890 61.230 62.100 0.033 0.000 0.970 58 T CB 1.834 70.712 68.868 0.018 0.000 0.976 58 T HN 0.237 8.501 8.240 0.041 0.000 0.441 59 I N 6.923 127.519 120.570 0.043 0.000 2.337 59 I HA 0.109 4.299 4.170 0.033 0.000 0.285 59 I C -1.646 174.499 176.117 0.047 0.000 1.041 59 I CA -1.059 60.269 61.300 0.047 0.000 1.199 59 I CB 0.142 38.181 38.000 0.065 0.000 1.370 59 I HN 0.377 8.511 8.210 0.050 0.106 0.470 60 N N 9.012 127.721 118.700 0.015 0.000 2.415 60 N HA 0.103 4.849 4.740 0.010 0.000 0.250 60 N C -0.923 174.572 175.510 -0.025 0.000 1.127 60 N CA 0.292 53.339 53.050 -0.006 0.000 0.945 60 N CB 0.324 38.792 38.487 -0.031 0.000 1.196 60 N HN 0.529 8.909 8.380 0.001 0.000 0.499 61 T N 5.042 119.582 114.554 -0.023 0.000 2.864 61 T HA 0.144 4.446 4.350 -0.081 0.000 0.310 61 T C -0.147 174.259 174.700 -0.491 0.000 1.040 61 T CA -1.264 60.786 62.100 -0.083 0.000 0.977 61 T CB 0.769 69.718 68.868 0.135 0.000 0.976 61 T HN -0.489 7.771 8.240 0.033 0.000 0.459 62 G N 9.429 117.956 108.800 -0.455 0.000 2.569 62 G HA2 -0.360 3.373 3.960 -0.379 0.000 0.259 62 G HA3 -0.360 3.019 3.960 -0.968 0.000 0.259 62 G C -2.258 172.262 174.900 -0.633 0.000 1.263 62 G CA -0.001 44.713 45.100 -0.643 0.000 0.928 62 G HN 0.268 8.402 8.290 -0.260 0.000 0.572 63 P HA 0.053 4.358 4.420 -0.191 0.000 0.239 63 P C -1.354 175.840 177.300 -0.177 0.000 1.184 63 P CA 0.912 63.834 63.100 -0.297 0.000 0.760 63 P CB 0.003 31.623 31.700 -0.133 0.000 0.884 64 F N -3.509 116.441 119.950 -0.001 0.000 2.639 64 F HA 0.437 4.964 4.527 0.000 0.000 0.339 64 F C -2.525 173.275 175.800 0.000 0.000 1.071 64 F CA -2.340 55.660 58.000 0.000 0.000 0.994 64 F CB 1.894 40.895 39.000 0.001 0.000 1.341 64 F HN -0.687 6.702 8.300 -1.350 0.100 0.498 65 V N -0.688 119.394 119.914 0.281 0.000 3.012 65 V HA 0.499 4.868 4.120 0.170 -0.147 0.307 65 V C -1.886 174.294 176.094 0.143 0.000 1.166 65 V CA -2.568 59.833 62.300 0.168 0.000 0.974 65 V CB 3.510 35.380 31.823 0.078 0.000 1.040 65 V HN 0.029 8.389 8.190 0.284 0.000 0.428 66 M N 5.908 125.575 119.600 0.112 0.000 2.811 66 M HA 0.466 4.983 4.480 0.062 0.000 0.303 66 M C -1.474 174.858 176.300 0.054 0.000 1.227 66 M CA -1.887 53.457 55.300 0.074 0.000 0.874 66 M CB 2.868 35.510 32.600 0.070 0.000 1.681 66 M HN 0.901 9.141 8.290 0.110 0.116 0.500 67 R N 0.084 120.609 120.500 0.041 0.000 2.514 67 R HA 0.537 5.032 4.340 0.040 -0.131 0.296 67 R C -1.097 175.223 176.300 0.033 0.000 1.012 67 R CA -0.900 55.222 56.100 0.036 0.000 0.897 67 R CB 2.409 32.727 30.300 0.030 0.000 1.184 67 R HN 0.317 8.608 8.270 0.035 0.000 0.440 68 S N 3.051 118.774 115.700 0.039 0.000 2.556 68 S HA 0.340 4.826 4.470 0.027 0.000 0.271 68 S C -1.457 173.166 174.600 0.038 0.000 1.135 68 S CA -1.452 56.769 58.200 0.035 0.000 0.858 68 S CB 2.163 65.385 63.200 0.037 0.000 1.114 68 S HN 0.225 8.562 8.310 0.045 0.000 0.468 69 T N 5.219 119.789 114.554 0.027 0.000 2.908 69 T HA -0.279 4.086 4.350 0.025 0.000 0.301 69 T C 0.045 174.760 174.700 0.026 0.000 1.019 69 T CA 1.864 63.978 62.100 0.022 0.000 1.152 69 T CB -0.111 68.763 68.868 0.010 0.000 0.966 69 T HN 0.136 8.388 8.240 0.021 0.000 0.540 70 C N 6.692 126.011 119.300 0.032 0.000 2.652 70 C HA -0.289 4.409 4.460 0.089 -0.185 0.401 70 C C 1.660 176.631 174.990 -0.031 0.000 1.292 70 C CA 1.465 60.501 59.018 0.030 0.000 1.785 70 C CB 1.232 28.983 27.740 0.019 0.000 2.659 70 C HN 0.160 8.409 8.230 0.032 0.000 0.634 71 R N 3.199 123.641 120.500 -0.095 0.000 2.191 71 R HA 0.126 4.417 4.340 -0.081 0.000 0.196 71 R C 1.407 177.575 176.300 -0.220 0.000 0.991 71 R CA 0.885 56.906 56.100 -0.131 0.000 1.075 71 R CB 0.230 30.469 30.300 -0.102 0.000 1.040 71 R HN -0.084 8.245 8.270 -0.114 -0.127 0.526 72 R N -1.385 118.867 120.500 -0.414 0.000 2.073 72 R HA -0.135 3.999 4.340 -0.343 0.000 0.234 72 R C 1.370 177.536 176.300 -0.223 0.000 1.134 72 R CA 2.193 58.048 56.100 -0.410 0.000 0.952 72 R CB -0.188 29.708 30.300 -0.672 0.000 0.850 72 R HN 0.267 8.192 8.270 -0.574 0.000 0.433 73 C N -6.405 112.788 119.300 -0.179 0.000 2.487 73 C HA 0.273 4.669 4.460 -0.107 0.000 0.311 73 C C -0.150 174.792 174.990 -0.080 0.000 1.367 73 C CA -1.246 57.705 59.018 -0.113 0.000 1.865 73 C CB 1.508 29.189 27.740 -0.098 0.000 2.277 73 C HN -0.772 7.340 8.230 -0.196 0.000 0.521 74 G N 0.441 109.198 108.800 -0.072 0.000 2.167 74 G HA2 -0.242 3.867 3.960 -0.045 0.000 0.194 74 G HA3 -0.242 3.691 3.960 -0.045 0.000 0.194 74 G C 0.273 175.156 174.900 -0.028 0.000 1.027 74 G CA -0.328 44.743 45.100 -0.047 0.000 0.717 74 G HN -0.202 8.038 8.290 -0.084 0.000 0.501 75 G N -3.007 105.779 108.800 -0.023 0.000 2.212 75 G HA2 -0.327 3.717 3.960 -0.002 0.000 0.255 75 G HA3 -0.327 3.630 3.960 -0.006 0.000 0.255 75 G C -0.643 174.250 174.900 -0.011 0.000 1.062 75 G CA 0.139 45.233 45.100 -0.010 0.000 0.815 75 G HN -0.335 7.938 8.290 -0.029 0.000 0.497 76 R N -0.191 120.296 120.500 -0.020 0.000 2.276 76 R HA 0.134 4.468 4.340 -0.010 0.000 0.195 76 R C 0.277 176.567 176.300 -0.015 0.000 0.908 76 R CA -0.661 55.428 56.100 -0.017 0.000 1.083 76 R CB 1.466 31.752 30.300 -0.024 0.000 1.182 76 R HN -0.638 7.614 8.270 -0.030 0.000 0.608 77 G N -0.621 108.159 108.800 -0.033 0.000 2.148 77 G HA2 -0.185 3.741 3.960 -0.056 0.000 0.203 77 G HA3 -0.185 3.772 3.960 -0.006 0.000 0.203 77 G C -1.598 173.254 174.900 -0.080 0.000 0.993 77 G CA 0.012 45.087 45.100 -0.042 0.000 0.661 77 G HN -0.464 7.800 8.290 -0.044 0.000 0.518 78 S N -2.207 113.442 115.700 -0.084 0.000 2.552 78 S HA 0.216 4.746 4.470 -0.155 -0.153 0.272 78 S C -1.661 172.888 174.600 -0.085 0.000 1.150 78 S CA -0.471 57.675 58.200 -0.090 0.000 0.849 78 S CB 3.401 66.587 63.200 -0.024 0.000 1.113 78 S HN -0.774 7.494 8.310 -0.070 0.000 0.458 79 I N 2.218 122.735 120.570 -0.088 0.000 2.315 79 I HA 0.089 4.210 4.170 -0.081 0.000 0.291 79 I C -0.820 175.269 176.117 -0.046 0.000 1.006 79 I CA -0.676 60.580 61.300 -0.074 0.000 1.265 79 I CB 1.284 39.236 38.000 -0.079 0.000 1.387 79 I HN 0.870 8.912 8.210 -0.096 0.111 0.475 80 I N 9.035 129.580 120.570 -0.041 0.000 2.269 80 I HA -0.005 4.152 4.170 -0.022 0.000 0.293 80 I C -0.107 175.995 176.117 -0.025 0.000 1.106 80 I CA -0.067 61.217 61.300 -0.028 0.000 1.248 80 I CB -0.837 37.148 38.000 -0.025 0.000 1.444 80 I HN 0.414 8.595 8.210 -0.048 0.000 0.497 81 I N 7.755 128.314 120.570 -0.019 0.000 2.229 81 I HA -0.432 3.728 4.170 -0.017 0.000 0.250 81 I C 0.582 176.691 176.117 -0.014 0.000 1.096 81 I CA 2.921 64.212 61.300 -0.015 0.000 1.358 81 I CB 0.337 38.332 38.000 -0.008 0.000 1.047 81 I HN -0.012 8.188 8.210 -0.017 0.000 0.422 82 S N -2.780 112.912 115.700 -0.013 0.000 2.746 82 S HA 0.436 4.899 4.470 -0.012 0.000 0.273 82 S C -2.719 171.873 174.600 -0.012 0.000 1.172 82 S CA -3.021 55.172 58.200 -0.011 0.000 1.116 82 S CB 1.354 64.550 63.200 -0.008 0.000 1.057 82 S HN -0.243 8.041 8.310 -0.013 0.018 0.483 83 P HA 0.120 4.676 4.420 -0.015 -0.145 0.271 83 P C -0.523 176.771 177.300 -0.011 0.000 1.216 83 P CA -0.885 62.206 63.100 -0.014 0.000 0.776 83 P CB 0.612 32.302 31.700 -0.017 0.000 0.881 84 C N 1.666 120.960 119.300 -0.010 0.000 2.731 84 C HA -0.288 4.168 4.460 -0.008 0.000 0.396 84 C C 2.143 177.128 174.990 -0.008 0.000 1.259 84 C CA 1.266 60.279 59.018 -0.008 0.000 1.783 84 C CB 1.040 28.775 27.740 -0.008 0.000 2.654 84 C HN 0.014 8.187 8.230 -0.011 0.050 0.647 85 V N 1.183 121.093 119.914 -0.006 0.000 3.660 85 V HA 0.204 4.320 4.120 -0.006 0.000 0.276 85 V C -0.135 175.956 176.094 -0.005 0.000 1.317 85 V CA 1.508 63.805 62.300 -0.006 0.000 1.097 85 V CB -0.024 31.796 31.823 -0.005 0.000 0.863 85 V HN 0.204 8.484 8.190 -0.006 -0.094 0.438 86 V N 0.932 120.842 119.914 -0.005 0.000 2.627 86 V HA -0.036 4.082 4.120 -0.004 0.000 0.239 86 V C 0.550 176.641 176.094 -0.005 0.000 1.077 86 V CA 2.507 64.805 62.300 -0.005 0.000 1.103 86 V CB 0.932 32.752 31.823 -0.005 0.000 0.802 86 V HN -0.596 7.538 8.190 -0.006 0.052 0.482 87 C N -4.838 114.459 119.300 -0.006 0.000 2.791 87 C HA 0.129 4.586 4.460 -0.005 0.000 0.270 87 C C -0.120 174.866 174.990 -0.007 0.000 1.257 87 C CA -1.270 57.745 59.018 -0.006 0.000 1.699 87 C CB 0.378 28.114 27.740 -0.007 0.000 1.904 87 C HN -0.665 7.561 8.230 -0.006 0.000 0.603 88 R N -1.754 118.742 120.500 -0.008 0.000 3.627 88 R HA -0.351 4.221 4.340 -0.009 -0.237 0.281 88 R C 0.550 176.843 176.300 -0.011 0.000 1.140 88 R CA -0.207 55.887 56.100 -0.009 0.000 0.761 88 R CB -3.104 27.191 30.300 -0.008 0.000 1.181 88 R HN -0.135 8.069 8.270 -0.007 0.061 0.472 89 G N -5.090 103.703 108.800 -0.011 0.000 2.212 89 G HA2 -0.384 3.569 3.960 -0.013 0.000 0.255 89 G HA3 -0.384 3.567 3.960 -0.016 0.000 0.255 89 G C -1.023 173.870 174.900 -0.012 0.000 1.062 89 G CA -0.007 45.085 45.100 -0.013 0.000 0.815 89 G HN -0.035 8.225 8.290 -0.010 0.024 0.497 90 A N -2.491 120.324 122.820 -0.010 0.000 2.014 90 A HA 0.203 4.518 4.320 -0.009 0.000 0.210 90 A C 0.517 178.096 177.584 -0.008 0.000 1.188 90 A CA 0.493 52.525 52.037 -0.008 0.000 0.731 90 A CB 0.798 19.794 19.000 -0.007 0.000 0.858 90 A HN -0.602 7.446 8.150 -0.009 0.097 0.464 91 G N -3.483 105.312 108.800 -0.008 0.000 2.213 91 G HA2 -0.318 3.637 3.960 -0.008 0.000 0.226 91 G HA3 -0.318 3.637 3.960 -0.008 0.000 0.226 91 G C -1.157 173.738 174.900 -0.008 0.000 0.992 91 G CA -0.071 45.025 45.100 -0.008 0.000 0.632 91 G HN -0.493 7.792 8.290 -0.008 0.000 0.511 92 Q N -1.465 118.330 119.800 -0.008 0.000 2.435 92 Q HA 0.526 5.032 4.340 -0.009 -0.171 0.282 92 Q C -2.698 173.298 176.000 -0.007 0.000 1.020 92 Q CA -0.664 55.134 55.803 -0.008 0.000 0.820 92 Q CB 4.930 33.663 28.738 -0.009 0.000 1.436 92 Q HN -0.607 7.583 8.270 -0.007 0.076 0.395 93 A N -0.994 121.821 122.820 -0.007 0.000 2.533 93 A HA 0.481 4.799 4.320 -0.004 0.000 0.293 93 A C -2.484 175.097 177.584 -0.005 0.000 1.228 93 A CA -1.383 50.651 52.037 -0.005 0.000 0.689 93 A CB 3.456 22.453 19.000 -0.005 0.000 1.303 93 A HN 1.033 9.178 8.150 -0.008 0.000 0.444 94 K N -1.098 119.300 120.400 -0.003 0.000 2.310 94 K HA 0.360 4.894 4.320 -0.003 -0.216 0.290 94 K C -0.322 176.276 176.600 -0.004 0.000 1.077 94 K CA -0.701 55.585 56.287 -0.003 0.000 0.922 94 K CB -0.962 31.538 32.500 -0.000 0.000 1.057 94 K HN 0.269 8.517 8.250 -0.003 0.000 0.479 95 Q N 4.318 124.115 119.800 -0.005 0.000 2.506 95 Q HA 0.119 4.456 4.340 -0.005 0.000 0.242 95 Q C -0.419 175.578 176.000 -0.005 0.000 1.060 95 Q CA -1.616 54.184 55.803 -0.006 0.000 0.826 95 Q CB 0.109 28.842 28.738 -0.008 0.000 1.169 95 Q HN 0.122 8.388 8.270 -0.006 0.000 0.521 96 K N 3.631 124.029 120.400 -0.003 0.000 2.365 96 K HA -0.222 4.097 4.320 -0.001 0.000 0.268 96 K C -0.824 175.775 176.600 -0.003 0.000 1.173 96 K CA 1.017 57.303 56.287 -0.002 0.000 1.204 96 K CB -0.153 32.347 32.500 -0.001 0.000 0.832 96 K HN 0.127 8.375 8.250 -0.002 0.000 0.481 97 K N 3.708 124.106 120.400 -0.003 0.000 2.385 97 K HA 0.121 4.438 4.320 -0.004 0.000 0.248 97 K C -0.399 176.200 176.600 -0.002 0.000 0.955 97 K CA -0.535 55.749 56.287 -0.004 0.000 0.816 97 K CB 1.768 34.263 32.500 -0.008 0.000 1.250 97 K HN -0.008 8.240 8.250 -0.002 0.000 0.434 98 R N 2.781 123.279 120.500 -0.002 0.000 2.102 98 R HA 0.255 4.596 4.340 0.001 0.000 0.208 98 R C 0.751 177.051 176.300 -0.001 0.000 1.131 98 R CA 1.622 57.722 56.100 -0.000 0.000 1.054 98 R CB -0.255 30.044 30.300 -0.000 0.000 0.954 98 R HN 0.667 8.935 8.270 -0.003 0.000 0.465 99 S N -1.405 114.293 115.700 -0.003 0.000 2.370 99 S HA -0.007 4.462 4.470 -0.002 0.000 0.214 99 S C -0.025 174.570 174.600 -0.008 0.000 1.033 99 S CA 0.172 58.370 58.200 -0.004 0.000 0.941 99 S CB 0.960 64.157 63.200 -0.004 0.000 0.886 99 S HN -0.356 7.951 8.310 -0.004 0.000 0.521 100 G N 3.873 112.667 108.800 -0.010 0.000 2.531 100 G HA2 -0.094 3.857 3.960 -0.015 0.000 0.283 100 G HA3 -0.094 3.855 3.960 -0.019 0.000 0.283 100 G C -2.194 172.695 174.900 -0.017 0.000 1.068 100 G CA -0.412 44.678 45.100 -0.015 0.000 1.273 100 G HN -0.068 8.217 8.290 -0.008 0.000 0.532 101 P HA 0.129 4.541 4.420 -0.013 0.000 0.268 101 P C -0.755 176.534 177.300 -0.018 0.000 1.282 101 P CA -0.682 62.410 63.100 -0.014 0.000 0.880 101 P CB 0.074 31.768 31.700 -0.010 0.000 0.971 102 S N 3.272 118.959 115.700 -0.022 0.000 2.389 102 S HA -0.363 4.087 4.470 -0.032 0.000 0.229 102 S C 1.151 175.739 174.600 -0.020 0.000 1.048 102 S CA 2.307 60.491 58.200 -0.027 0.000 1.117 102 S CB 0.009 63.190 63.200 -0.031 0.000 1.020 102 S HN 0.148 8.445 8.310 -0.022 0.000 0.430 103 S N 1.193 116.884 115.700 -0.015 0.000 2.423 103 S HA -0.067 4.396 4.470 -0.012 0.000 0.302 103 S C -0.824 173.770 174.600 -0.010 0.000 1.143 103 S CA -0.107 58.086 58.200 -0.012 0.000 1.080 103 S CB -0.281 62.914 63.200 -0.008 0.000 1.081 103 S HN -0.364 7.937 8.310 -0.014 0.000 0.522 104 G N 0.000 108.794 108.800 -0.011 0.000 5.446 104 G HA2 0.000 nan 3.960 nan 0.000 0.244 104 G HA3 0.000 3.955 3.960 -0.009 0.000 0.244 104 G CA 0.000 45.094 45.100 -0.009 0.000 0.502 104 G HN 0.000 8.283 8.290 -0.012 0.000 0.925