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 2h3f_1_A DATA FIRST_RESID 2 DATA SEQUENCE GARASVLSGG ELDKWEKIRL RPGGKKQYKL KHIVWASREL ERFAVNPGLL DATA SEQUENCE ETSEGCRQIL GQLQPSLQTG SEELRSLYNT IAVLYCVHQR IDVKDTKEAL DATA SEQUENCE DKIEEEQNKS KKKAQQAAAD TGNNSQVSQN Y 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.971 3.960 0.019 0.000 0.244 2 G C 0.000 174.906 174.900 0.010 0.000 0.946 2 G CA 0.000 45.109 45.100 0.015 0.000 0.502 3 A N 3.552 126.374 122.820 0.003 0.000 3.214 3 A HA 0.105 4.424 4.320 -0.002 0.000 0.203 3 A C -0.026 177.555 177.584 -0.004 0.000 0.960 3 A CA 0.036 52.072 52.037 -0.000 0.000 1.113 3 A CB 0.632 19.634 19.000 0.004 0.000 1.280 3 A HN -0.067 8.083 8.150 0.001 0.000 0.573 4 R N 0.407 120.902 120.500 -0.008 0.000 2.093 4 R HA 0.003 4.339 4.340 -0.007 0.000 0.224 4 R C -0.549 175.744 176.300 -0.011 0.000 1.101 4 R CA 0.770 56.865 56.100 -0.010 0.000 0.979 4 R CB 0.480 30.773 30.300 -0.012 0.000 0.877 4 R HN 0.152 8.416 8.270 -0.010 0.000 0.441 5 A N -2.231 120.580 122.820 -0.015 0.000 2.562 5 A HA 0.073 4.385 4.320 -0.013 0.000 0.305 5 A C -2.188 175.383 177.584 -0.022 0.000 1.059 5 A CA -0.719 51.309 52.037 -0.016 0.000 0.835 5 A CB 0.977 19.968 19.000 -0.016 0.000 1.299 5 A HN -0.555 7.585 8.150 -0.016 0.000 0.392 6 S N 2.052 117.739 115.700 -0.021 0.000 2.550 6 S HA -0.018 4.429 4.470 -0.038 0.000 0.285 6 S C 0.240 174.821 174.600 -0.032 0.000 1.326 6 S CA 0.436 58.618 58.200 -0.030 0.000 1.037 6 S CB 0.651 63.837 63.200 -0.023 0.000 0.838 6 S HN -0.013 8.287 8.310 -0.017 0.000 0.519 7 V N 0.708 120.591 119.914 -0.052 0.000 3.013 7 V HA 0.050 4.168 4.120 -0.003 0.000 0.238 7 V C -0.514 175.588 176.094 0.014 0.000 1.161 7 V CA 0.219 62.501 62.300 -0.029 0.000 1.170 7 V CB 0.832 32.609 31.823 -0.077 0.000 0.917 7 V HN -0.034 8.109 8.190 -0.078 0.000 0.478 8 L N -2.736 118.446 121.223 -0.069 0.000 2.334 8 L HA 0.349 4.884 4.340 0.050 -0.165 0.275 8 L C -0.221 176.642 176.870 -0.012 0.000 1.036 8 L CA -1.482 53.328 54.840 -0.050 0.000 0.807 8 L CB 2.339 44.288 42.059 -0.183 0.000 1.231 8 L HN -0.648 7.510 8.230 -0.120 0.000 0.438 9 S N 1.427 117.139 115.700 0.020 0.000 2.681 9 S HA 0.202 4.678 4.470 0.010 0.000 0.270 9 S C 1.552 176.161 174.600 0.016 0.000 1.209 9 S CA -0.827 57.383 58.200 0.017 0.000 0.988 9 S CB 2.568 65.784 63.200 0.026 0.000 1.006 9 S HN 0.201 8.839 8.310 0.042 -0.303 0.558 10 G N 0.548 109.357 108.800 0.016 0.000 2.505 10 G HA2 -0.303 3.670 3.960 0.021 0.000 0.220 10 G HA3 -0.303 3.668 3.960 0.018 0.000 0.220 10 G C 1.295 176.212 174.900 0.027 0.000 1.145 10 G CA 2.076 47.188 45.100 0.020 0.000 0.761 10 G HN 0.446 8.744 8.290 0.013 0.000 0.571 11 G N 0.790 109.605 108.800 0.025 0.000 2.404 11 G HA2 -0.204 3.773 3.960 0.028 0.000 0.214 11 G HA3 -0.204 3.770 3.960 0.024 0.000 0.214 11 G C 1.250 176.172 174.900 0.037 0.000 1.189 11 G CA 0.995 46.112 45.100 0.028 0.000 0.789 11 G HN -0.651 7.641 8.290 0.022 0.011 0.533 12 E N 1.920 122.141 120.200 0.035 0.000 2.153 12 E HA -0.374 3.999 4.350 0.038 0.000 0.194 12 E C 2.181 178.827 176.600 0.076 0.000 0.988 12 E CA 2.435 58.857 56.400 0.036 0.000 0.811 12 E CB -0.300 29.401 29.700 0.001 0.000 0.746 12 E HN -0.856 7.522 8.360 0.031 0.000 0.466 13 L N -0.596 120.665 121.223 0.063 0.000 2.046 13 L HA -0.275 4.133 4.340 0.113 0.000 0.208 13 L C 1.435 178.400 176.870 0.158 0.000 1.077 13 L CA 3.625 58.526 54.840 0.103 0.000 0.747 13 L CB -0.786 41.308 42.059 0.057 0.000 0.896 13 L HN 0.564 8.694 8.230 0.039 0.123 0.432 14 D N -2.827 117.634 120.400 0.101 0.000 2.178 14 D HA -0.229 4.466 4.640 0.091 0.000 0.202 14 D C 1.428 177.781 176.300 0.088 0.000 0.974 14 D CA 2.922 56.973 54.000 0.086 0.000 0.841 14 D CB -0.613 40.219 40.800 0.053 0.000 0.953 14 D HN -0.516 7.898 8.370 0.075 0.000 0.478 15 K N -2.277 118.178 120.400 0.092 0.000 2.228 15 K HA -0.043 4.301 4.320 0.039 0.000 0.202 15 K C 2.510 179.169 176.600 0.100 0.000 1.051 15 K CA 2.112 58.441 56.287 0.070 0.000 0.960 15 K CB 0.337 32.866 32.500 0.049 0.000 0.743 15 K HN -0.668 7.533 8.250 0.091 0.104 0.458 16 W N 0.817 122.098 121.300 -0.032 0.000 2.381 16 W HA -0.263 4.346 4.660 -0.085 0.000 0.301 16 W C 0.865 177.410 176.519 0.043 0.000 1.205 16 W CA 3.308 60.631 57.345 -0.036 0.000 1.285 16 W CB 0.191 29.624 29.460 -0.045 0.000 1.133 16 W HN 0.294 8.514 8.180 0.289 0.134 0.521 17 E N -4.279 115.977 120.200 0.093 0.000 2.511 17 E HA -0.022 4.553 4.350 -0.054 -0.257 0.196 17 E C 0.283 176.858 176.600 -0.042 0.000 1.066 17 E CA 1.366 57.775 56.400 0.015 0.000 0.871 17 E CB -0.253 29.512 29.700 0.108 0.000 0.863 17 E HN -0.738 7.755 8.360 0.222 0.000 0.520 18 K N -3.391 116.981 120.400 -0.046 0.000 2.374 18 K HA -0.038 4.260 4.320 -0.037 0.000 0.196 18 K C -0.261 176.292 176.600 -0.079 0.000 1.023 18 K CA -0.221 56.039 56.287 -0.046 0.000 1.103 18 K CB 0.825 33.313 32.500 -0.020 0.000 0.848 18 K HN -0.740 7.283 8.250 -0.027 0.211 0.528 19 I N 0.642 121.129 120.570 -0.138 0.000 2.371 19 I HA -0.145 3.970 4.170 -0.092 0.000 0.290 19 I C -1.226 174.849 176.117 -0.070 0.000 1.028 19 I CA -0.240 60.987 61.300 -0.122 0.000 1.345 19 I CB 0.796 38.643 38.000 -0.255 0.000 1.407 19 I HN -0.756 7.164 8.210 -0.197 0.172 0.501 20 R N 5.993 126.447 120.500 -0.076 0.000 2.390 20 R HA -0.086 4.277 4.340 -0.177 -0.129 0.291 20 R C 1.022 177.208 176.300 -0.191 0.000 1.070 20 R CA 0.477 56.497 56.100 -0.134 0.000 1.014 20 R CB 0.609 30.851 30.300 -0.097 0.000 1.007 20 R HN 0.287 8.519 8.270 -0.063 0.000 0.466 21 L N 3.567 124.549 121.223 -0.402 0.000 2.072 21 L HA -0.087 3.838 4.340 -0.691 0.000 0.205 21 L C 0.927 177.655 176.870 -0.235 0.000 1.079 21 L CA 2.611 57.129 54.840 -0.536 0.000 0.752 21 L CB 0.423 42.078 42.059 -0.673 0.000 0.906 21 L HN 0.632 8.629 8.230 -0.389 0.000 0.436 22 R N -4.145 116.253 120.500 -0.171 0.000 2.828 22 R HA 0.357 4.647 4.340 -0.084 0.000 0.264 22 R C -2.389 173.869 176.300 -0.070 0.000 1.022 22 R CA -2.401 53.639 56.100 -0.100 0.000 1.021 22 R CB 1.121 31.369 30.300 -0.088 0.000 1.163 22 R HN -0.662 7.496 8.270 -0.187 0.000 0.494 23 P HA -0.018 4.572 4.420 -0.031 -0.188 0.216 23 P C 0.135 177.415 177.300 -0.033 0.000 1.153 23 P CA 1.739 64.820 63.100 -0.032 0.000 0.844 23 P CB 0.581 32.270 31.700 -0.018 0.000 0.787 24 G N -2.957 105.823 108.800 -0.033 0.000 2.709 24 G HA2 0.095 4.038 3.960 -0.028 0.000 0.208 24 G HA3 0.095 4.039 3.960 -0.026 0.000 0.208 24 G C 0.093 174.970 174.900 -0.038 0.000 1.129 24 G CA -0.474 44.607 45.100 -0.031 0.000 0.793 24 G HN -0.239 8.030 8.290 -0.034 0.000 0.524 25 G N -0.922 107.849 108.800 -0.049 0.000 2.661 25 G HA2 -0.008 3.923 3.960 -0.048 0.000 0.272 25 G HA3 -0.008 3.910 3.960 -0.069 0.000 0.272 25 G C -0.935 173.929 174.900 -0.060 0.000 1.296 25 G CA -0.629 44.436 45.100 -0.057 0.000 0.998 25 G HN -0.516 7.743 8.290 -0.051 0.000 0.553 26 K N -3.057 117.305 120.400 -0.064 0.000 2.533 26 K HA 0.089 4.373 4.320 -0.061 0.000 0.202 26 K C -0.953 175.603 176.600 -0.074 0.000 1.096 26 K CA -0.396 55.854 56.287 -0.061 0.000 1.056 26 K CB 1.047 33.521 32.500 -0.044 0.000 0.890 26 K HN -0.032 8.179 8.250 -0.065 0.000 0.552 27 K N 1.453 121.794 120.400 -0.099 0.000 2.285 27 K HA 0.096 4.365 4.320 -0.084 0.000 0.286 27 K C -0.766 175.729 176.600 -0.176 0.000 1.072 27 K CA -0.698 55.519 56.287 -0.116 0.000 0.913 27 K CB 0.400 32.829 32.500 -0.119 0.000 1.067 27 K HN -0.248 7.940 8.250 -0.103 0.000 0.479 28 Q N 3.007 122.723 119.800 -0.139 0.000 2.308 28 Q HA 0.192 4.550 4.340 -0.198 -0.137 0.207 28 Q C -0.189 175.666 176.000 -0.242 0.000 1.035 28 Q CA -0.144 55.557 55.803 -0.170 0.000 1.008 28 Q CB 1.523 30.208 28.738 -0.089 0.000 1.168 28 Q HN 0.326 8.542 8.270 -0.091 0.000 0.565 29 Y N -1.256 118.836 120.300 -0.345 0.000 2.301 29 Y HA 0.008 4.357 4.550 -0.335 0.000 0.325 29 Y C -0.894 174.991 175.900 -0.026 0.000 1.203 29 Y CA 0.819 58.657 58.100 -0.436 0.000 1.255 29 Y CB 1.786 39.452 38.460 -1.322 0.000 1.232 29 Y HN 0.047 8.212 8.280 -0.191 0.000 0.501 30 K N 0.633 121.472 120.400 0.731 0.000 2.480 30 K HA 0.314 4.938 4.320 0.506 0.000 0.258 30 K C 0.620 177.640 176.600 0.700 0.000 0.990 30 K CA -1.323 55.307 56.287 0.572 0.000 0.857 30 K CB 3.157 35.799 32.500 0.237 0.000 1.384 30 K HN 0.364 9.509 8.250 1.492 0.000 0.446 31 L N 3.856 125.318 121.223 0.398 0.000 2.089 31 L HA -0.375 4.061 4.340 0.161 0.000 0.213 31 L C 1.135 178.115 176.870 0.185 0.000 1.079 31 L CA 3.565 58.536 54.840 0.219 0.000 0.758 31 L CB -0.211 41.911 42.059 0.105 0.000 0.891 31 L HN 0.268 8.688 8.230 0.316 0.000 0.433 32 K N -2.270 118.186 120.400 0.093 0.000 2.228 32 K HA -0.409 3.940 4.320 0.049 0.000 0.205 32 K C 2.318 178.941 176.600 0.039 0.000 1.045 32 K CA 2.793 59.074 56.287 -0.011 0.000 0.931 32 K CB -0.552 31.842 32.500 -0.176 0.000 0.727 32 K HN 0.356 8.643 8.250 0.084 0.014 0.458 33 H N -2.629 116.643 119.070 0.336 0.000 2.384 33 H HA -0.108 4.636 4.556 0.314 0.000 0.300 33 H C 2.152 177.734 175.328 0.422 0.000 1.057 33 H CA 3.570 59.880 56.048 0.437 0.000 1.370 33 H CB 0.551 30.747 29.762 0.725 0.000 1.417 33 H HN 0.025 8.294 8.280 0.259 0.167 0.527 34 I N -0.329 120.457 120.570 0.361 0.000 2.235 34 I HA -0.388 3.828 4.170 0.076 0.000 0.241 34 I C 1.357 177.532 176.117 0.096 0.000 1.085 34 I CA 3.682 65.019 61.300 0.063 0.000 1.378 34 I CB -0.004 37.811 38.000 -0.309 0.000 1.076 34 I HN -0.379 7.969 8.210 0.382 0.092 0.415 35 V N -0.898 119.073 119.914 0.095 0.000 2.370 35 V HA -0.492 3.644 4.120 0.027 0.000 0.252 35 V C 1.830 178.005 176.094 0.135 0.000 1.068 35 V CA 5.042 67.391 62.300 0.083 0.000 1.061 35 V CB -0.676 31.196 31.823 0.081 0.000 0.656 35 V HN 0.194 8.437 8.190 0.090 0.000 0.455 36 W N 0.272 121.594 121.300 0.036 0.000 2.358 36 W HA -0.394 4.287 4.660 0.035 0.000 0.303 36 W C 0.280 176.825 176.519 0.044 0.000 1.208 36 W CA 4.021 61.393 57.345 0.046 0.000 1.274 36 W CB -0.375 29.126 29.460 0.068 0.000 1.138 36 W HN -0.666 7.726 8.180 0.382 0.017 0.515 37 A N -2.290 120.590 122.820 0.100 0.000 1.898 37 A HA -0.436 3.593 4.320 -0.485 0.000 0.216 37 A C 1.870 179.345 177.584 -0.181 0.000 1.181 37 A CA 2.736 54.688 52.037 -0.142 0.000 0.620 37 A CB -0.424 18.624 19.000 0.081 0.000 0.819 37 A HN -0.542 7.741 8.150 0.361 0.084 0.442 38 S N -0.918 114.731 115.700 -0.085 0.000 2.383 38 S HA -0.375 4.051 4.470 -0.075 0.000 0.229 38 S C 2.365 176.906 174.600 -0.099 0.000 1.030 38 S CA 3.524 61.678 58.200 -0.078 0.000 1.002 38 S CB -0.190 62.981 63.200 -0.047 0.000 0.829 38 S HN 0.115 8.410 8.310 -0.025 0.000 0.467 39 R N -2.990 117.433 120.500 -0.129 0.000 2.299 39 R HA -0.064 4.228 4.340 -0.080 0.000 0.197 39 R C 0.741 176.927 176.300 -0.189 0.000 0.971 39 R CA 1.094 57.118 56.100 -0.127 0.000 1.030 39 R CB -0.465 29.776 30.300 -0.098 0.000 0.932 39 R HN -0.677 7.502 8.270 -0.128 0.014 0.477 40 E N -0.224 119.795 120.200 -0.301 0.000 2.127 40 E HA -0.046 4.154 4.350 -0.250 0.000 0.191 40 E C 2.133 178.666 176.600 -0.111 0.000 0.964 40 E CA 1.464 57.675 56.400 -0.316 0.000 0.832 40 E CB 1.082 30.387 29.700 -0.658 0.000 0.790 40 E HN -0.347 7.599 8.360 -0.321 0.222 0.465 41 L N 0.485 121.628 121.223 -0.134 0.000 2.081 41 L HA -0.398 3.909 4.340 -0.056 0.000 0.212 41 L C 1.762 178.659 176.870 0.045 0.000 1.080 41 L CA 3.415 58.228 54.840 -0.045 0.000 0.754 41 L CB -0.249 41.772 42.059 -0.063 0.000 0.893 41 L HN 0.309 8.429 8.230 -0.184 0.000 0.433 42 E N -2.380 117.821 120.200 0.003 0.000 2.209 42 E HA -0.326 4.196 4.350 0.013 -0.165 0.196 42 E C 3.009 179.628 176.600 0.033 0.000 0.993 42 E CA 2.891 59.297 56.400 0.011 0.000 0.819 42 E CB -0.466 29.226 29.700 -0.013 0.000 0.745 42 E HN -0.448 7.879 8.360 -0.036 0.011 0.477 43 R N -2.461 118.078 120.500 0.065 0.000 2.240 43 R HA -0.090 4.251 4.340 0.002 0.000 0.203 43 R C 1.060 177.388 176.300 0.047 0.000 1.011 43 R CA 1.400 57.532 56.100 0.053 0.000 1.007 43 R CB 0.409 30.744 30.300 0.060 0.000 0.911 43 R HN -0.299 7.846 8.270 0.067 0.166 0.468 44 F N -0.692 119.225 119.950 -0.054 0.000 2.660 44 F HA 0.077 4.584 4.527 -0.033 0.000 0.297 44 F C -1.077 174.705 175.800 -0.030 0.000 1.132 44 F CA -0.678 57.299 58.000 -0.039 0.000 1.372 44 F CB -0.391 38.585 39.000 -0.040 0.000 1.003 44 F HN -0.426 7.875 8.300 0.318 0.190 0.524 45 A N -3.134 119.729 122.820 0.072 0.000 2.860 45 A HA -0.368 3.961 4.320 0.016 0.000 0.267 45 A C -1.724 175.891 177.584 0.051 0.000 1.421 45 A CA 1.087 53.146 52.037 0.037 0.000 0.831 45 A CB -2.072 16.936 19.000 0.014 0.000 1.041 45 A HN -0.243 7.838 8.150 0.049 0.098 0.623 46 V N -1.199 118.755 119.914 0.067 0.000 2.588 46 V HA 0.075 4.214 4.120 0.031 0.000 0.304 46 V C -1.243 174.862 176.094 0.018 0.000 1.042 46 V CA -2.152 60.173 62.300 0.042 0.000 0.877 46 V CB 2.297 34.148 31.823 0.047 0.000 0.996 46 V HN -0.277 7.935 8.190 0.088 0.031 0.425 47 N N 6.404 125.107 118.700 0.006 0.000 2.530 47 N HA 0.145 4.882 4.740 -0.005 0.000 0.273 47 N C -0.257 175.246 175.510 -0.012 0.000 1.173 47 N CA -1.178 51.870 53.050 -0.004 0.000 0.967 47 N CB 1.473 39.956 38.487 -0.006 0.000 1.109 47 N HN 0.414 8.798 8.380 0.007 0.000 0.453 48 P HA 0.047 4.449 4.420 -0.031 0.000 0.234 48 P C 0.180 177.467 177.300 -0.022 0.000 1.167 48 P CA 0.926 64.011 63.100 -0.026 0.000 0.763 48 P CB 0.007 31.689 31.700 -0.030 0.000 0.835 49 G N -1.427 107.362 108.800 -0.019 0.000 2.848 49 G HA2 -0.048 3.899 3.960 -0.022 0.000 0.208 49 G HA3 -0.048 3.900 3.960 -0.019 0.000 0.208 49 G C 0.442 175.328 174.900 -0.023 0.000 1.152 49 G CA 0.230 45.318 45.100 -0.020 0.000 0.789 49 G HN -0.268 7.931 8.290 -0.016 0.081 0.531 50 L N -1.566 119.646 121.223 -0.018 0.000 2.249 50 L HA 0.037 4.363 4.340 -0.024 0.000 0.207 50 L C 1.628 178.491 176.870 -0.011 0.000 1.090 50 L CA 0.690 55.520 54.840 -0.017 0.000 0.802 50 L CB 0.323 42.376 42.059 -0.010 0.000 0.947 50 L HN -0.789 7.356 8.230 -0.016 0.075 0.453 51 L N -1.863 119.360 121.223 0.001 0.000 2.353 51 L HA -0.275 4.102 4.340 0.062 0.000 0.220 51 L C 1.534 178.455 176.870 0.086 0.000 1.133 51 L CA 2.180 57.044 54.840 0.040 0.000 0.798 51 L CB -0.528 41.536 42.059 0.008 0.000 0.922 51 L HN -0.663 7.562 8.230 -0.009 0.000 0.445 52 E N -4.333 115.868 120.200 0.002 0.000 2.347 52 E HA -0.144 4.409 4.350 0.052 -0.172 0.196 52 E C 0.065 176.514 176.600 -0.252 0.000 1.008 52 E CA 0.680 57.055 56.400 -0.041 0.000 0.852 52 E CB -0.132 29.542 29.700 -0.043 0.000 0.783 52 E HN 0.174 8.474 8.360 -0.015 0.050 0.505 53 T N -2.792 111.622 114.554 -0.232 0.000 2.807 53 T HA 0.300 4.403 4.350 -0.413 0.000 0.279 53 T C 0.356 174.907 174.700 -0.247 0.000 0.993 53 T CA -2.279 59.647 62.100 -0.291 0.000 0.970 53 T CB 2.854 71.641 68.868 -0.134 0.000 0.950 53 T HN -0.486 7.510 8.240 -0.116 0.175 0.441 54 S N 6.475 121.990 115.700 -0.310 0.000 2.407 54 S HA -0.489 4.091 4.470 0.183 0.000 0.235 54 S C 2.006 176.690 174.600 0.140 0.000 1.036 54 S CA 3.600 61.809 58.200 0.015 0.000 1.013 54 S CB -0.354 62.855 63.200 0.015 0.000 0.820 54 S HN 0.747 8.798 8.310 -0.432 0.000 0.476 55 E N 0.574 120.798 120.200 0.040 0.000 2.077 55 E HA -0.250 4.146 4.350 0.077 0.000 0.193 55 E C 2.260 178.876 176.600 0.028 0.000 0.989 55 E CA 2.558 58.984 56.400 0.044 0.000 0.800 55 E CB -0.392 29.313 29.700 0.009 0.000 0.746 55 E HN 0.329 8.653 8.360 -0.025 0.022 0.452 56 G N -1.305 107.501 108.800 0.010 0.000 2.446 56 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.217 56 G HA3 -0.319 3.768 3.960 -0.002 -0.129 0.217 56 G C 1.182 176.091 174.900 0.015 0.000 1.168 56 G CA 2.202 47.306 45.100 0.006 0.000 0.771 56 G HN -0.211 7.973 8.290 -0.011 0.100 0.551 57 C N 1.692 121.025 119.300 0.056 0.000 2.436 57 C HA -0.413 4.057 4.460 0.016 0.000 0.277 57 C C 1.581 176.530 174.990 -0.069 0.000 1.241 57 C CA 5.457 64.500 59.018 0.041 0.000 1.721 57 C CB -0.326 27.518 27.740 0.173 0.000 2.043 57 C HN -0.645 7.639 8.230 0.090 0.000 0.472 58 R N -0.934 119.499 120.500 -0.112 0.000 2.133 58 R HA -0.477 3.534 4.340 -0.547 0.000 0.247 58 R C 2.669 178.891 176.300 -0.129 0.000 1.151 58 R CA 3.591 59.530 56.100 -0.268 0.000 0.971 58 R CB -0.388 29.825 30.300 -0.144 0.000 0.866 58 R HN -0.407 7.887 8.270 0.039 0.000 0.447 59 Q N -1.462 118.305 119.800 -0.056 0.000 2.137 59 Q HA -0.209 4.114 4.340 -0.028 0.000 0.198 59 Q C 2.522 178.510 176.000 -0.019 0.000 0.960 59 Q CA 2.858 58.644 55.803 -0.028 0.000 0.847 59 Q CB 0.186 28.918 28.738 -0.011 0.000 0.915 59 Q HN -0.633 7.500 8.270 -0.035 0.116 0.448 60 I N -0.056 120.501 120.570 -0.022 0.000 2.202 60 I HA -0.475 3.694 4.170 -0.001 0.000 0.242 60 I C 2.139 178.259 176.117 0.006 0.000 1.091 60 I CA 4.318 65.610 61.300 -0.012 0.000 1.368 60 I CB 0.139 38.124 38.000 -0.025 0.000 1.058 60 I HN -0.254 7.848 8.210 -0.027 0.091 0.410 61 L N -1.841 119.379 121.223 -0.005 0.000 2.083 61 L HA -0.420 4.040 4.340 0.201 0.000 0.209 61 L C 2.200 179.139 176.870 0.116 0.000 1.083 61 L CA 3.388 58.282 54.840 0.090 0.000 0.752 61 L CB -0.690 41.341 42.059 -0.048 0.000 0.899 61 L HN 0.658 8.856 8.230 -0.055 0.000 0.433 62 G N -3.102 105.711 108.800 0.022 0.000 2.501 62 G HA2 -0.290 3.686 3.960 0.026 0.000 0.220 62 G HA3 -0.290 3.667 3.960 -0.006 0.000 0.220 62 G C 0.352 175.263 174.900 0.018 0.000 1.114 62 G CA 1.732 46.842 45.100 0.016 0.000 0.757 62 G HN -0.374 7.889 8.290 -0.022 0.014 0.559 63 Q N -0.220 119.595 119.800 0.026 0.000 2.259 63 Q HA -0.108 4.243 4.340 0.017 0.000 0.201 63 Q C 1.567 177.577 176.000 0.016 0.000 0.938 63 Q CA 2.722 58.540 55.803 0.025 0.000 0.872 63 Q CB 0.890 29.652 28.738 0.040 0.000 0.971 63 Q HN -0.558 7.553 8.270 0.030 0.177 0.494 64 L N -0.093 121.142 121.223 0.020 0.000 2.156 64 L HA -0.370 3.960 4.340 -0.016 0.000 0.208 64 L C 1.894 178.652 176.870 -0.186 0.000 1.095 64 L CA 2.572 57.392 54.840 -0.033 0.000 0.770 64 L CB -0.384 41.696 42.059 0.035 0.000 0.914 64 L HN -0.593 7.590 8.230 0.052 0.078 0.439 65 Q N -0.548 119.148 119.800 -0.173 0.000 1.998 65 Q HA -0.252 3.694 4.340 -0.657 0.000 0.209 65 Q C 0.430 176.312 176.000 -0.197 0.000 1.002 65 Q CA 5.302 60.938 55.803 -0.278 0.000 0.858 65 Q CB -1.843 26.865 28.738 -0.050 0.000 0.932 65 Q HN 0.362 8.607 8.270 -0.011 0.018 0.416 66 P HA -0.000 4.380 4.420 -0.065 0.000 0.230 66 P C 0.268 177.529 177.300 -0.064 0.000 1.158 66 P CA 1.723 64.783 63.100 -0.066 0.000 0.769 66 P CB -0.527 31.153 31.700 -0.033 0.000 0.807 67 S N -1.956 113.699 115.700 -0.075 0.000 2.535 67 S HA 0.062 4.516 4.470 -0.027 0.000 0.214 67 S C 1.338 175.894 174.600 -0.074 0.000 0.980 67 S CA 0.821 58.994 58.200 -0.045 0.000 0.907 67 S CB 0.315 63.515 63.200 0.000 0.000 0.790 67 S HN -0.381 7.659 8.310 -0.097 0.212 0.510 68 L N 1.544 122.678 121.223 -0.148 0.000 2.187 68 L HA -0.427 3.821 4.340 -0.153 0.000 0.213 68 L C 1.939 178.751 176.870 -0.096 0.000 1.100 68 L CA 2.957 57.697 54.840 -0.167 0.000 0.765 68 L CB -0.548 41.346 42.059 -0.276 0.000 0.904 68 L HN -0.247 7.694 8.230 -0.187 0.177 0.437 69 Q N -1.033 118.720 119.800 -0.077 0.000 2.050 69 Q HA -0.223 4.080 4.340 -0.061 0.000 0.202 69 Q C 0.526 176.503 176.000 -0.039 0.000 0.980 69 Q CA 2.531 58.301 55.803 -0.055 0.000 0.840 69 Q CB 0.317 29.028 28.738 -0.044 0.000 0.898 69 Q HN 0.291 8.476 8.270 -0.082 0.036 0.424 70 T N -1.801 112.738 114.554 -0.026 0.000 3.374 70 T HA 0.227 4.570 4.350 -0.012 0.000 0.267 70 T C -1.563 173.143 174.700 0.009 0.000 0.996 70 T CA -0.668 61.426 62.100 -0.009 0.000 0.977 70 T CB 0.210 69.075 68.868 -0.005 0.000 1.149 70 T HN -0.561 7.662 8.240 -0.029 0.000 0.517 71 G N 1.551 110.354 108.800 0.006 0.000 2.347 71 G HA2 0.287 4.286 3.960 0.065 0.000 0.314 71 G HA3 0.287 4.292 3.960 0.025 -0.030 0.314 71 G C -0.692 174.240 174.900 0.054 0.000 1.126 71 G CA -0.906 44.218 45.100 0.038 0.000 0.929 71 G HN -0.823 7.400 8.290 -0.015 0.058 0.441 72 S N 5.469 121.218 115.700 0.082 0.000 2.611 72 S HA -0.178 4.328 4.470 0.061 0.000 0.252 72 S C 1.259 175.921 174.600 0.104 0.000 1.369 72 S CA -0.402 57.850 58.200 0.086 0.000 0.975 72 S CB 1.093 64.353 63.200 0.101 0.000 0.937 72 S HN 0.030 8.397 8.310 0.096 0.000 0.584 73 E N 0.637 120.899 120.200 0.103 0.000 2.097 73 E HA -0.421 3.985 4.350 0.093 0.000 0.196 73 E C 2.381 179.091 176.600 0.183 0.000 1.000 73 E CA 3.583 60.053 56.400 0.116 0.000 0.804 73 E CB -0.312 29.448 29.700 0.100 0.000 0.740 73 E HN 0.515 8.929 8.360 0.090 0.000 0.454 74 E N -0.943 119.394 120.200 0.228 0.000 2.097 74 E HA -0.289 4.348 4.350 0.478 0.000 0.196 74 E C 2.690 179.433 176.600 0.239 0.000 1.000 74 E CA 2.510 59.100 56.400 0.317 0.000 0.804 74 E CB -0.351 29.526 29.700 0.294 0.000 0.740 74 E HN -0.107 8.365 8.360 0.197 0.006 0.454 75 L N -0.754 120.571 121.223 0.171 0.000 2.056 75 L HA -0.303 4.025 4.340 -0.020 0.000 0.207 75 L C 1.589 178.533 176.870 0.123 0.000 1.078 75 L CA 2.822 57.716 54.840 0.089 0.000 0.749 75 L CB -0.152 41.964 42.059 0.096 0.000 0.901 75 L HN -0.480 7.751 8.230 0.184 0.109 0.433 76 R N -0.811 119.772 120.500 0.138 0.000 2.070 76 R HA -0.406 4.019 4.340 0.142 0.000 0.232 76 R C 2.259 178.683 176.300 0.207 0.000 1.138 76 R CA 3.333 59.522 56.100 0.149 0.000 0.936 76 R CB -0.646 29.717 30.300 0.105 0.000 0.839 76 R HN -0.296 7.968 8.270 0.131 0.084 0.429 77 S N -0.333 115.500 115.700 0.221 0.000 2.374 77 S HA -0.275 4.291 4.470 0.159 0.000 0.227 77 S C 2.173 177.001 174.600 0.380 0.000 1.037 77 S CA 4.103 62.450 58.200 0.246 0.000 1.024 77 S CB -0.583 62.714 63.200 0.163 0.000 0.861 77 S HN -0.028 8.407 8.310 0.210 0.000 0.456 78 L N 1.848 123.304 121.223 0.389 0.000 1.976 78 L HA -0.337 4.209 4.340 0.344 0.000 0.209 78 L C 1.652 178.636 176.870 0.190 0.000 1.071 78 L CA 3.003 57.993 54.840 0.250 0.000 0.746 78 L CB -1.080 40.977 42.059 -0.003 0.000 0.890 78 L HN -0.568 7.863 8.230 0.352 0.011 0.432 79 Y N -0.216 120.115 120.300 0.052 0.000 2.081 79 Y HA -0.651 3.901 4.550 0.004 0.000 0.280 79 Y C 2.174 178.114 175.900 0.067 0.000 1.163 79 Y CA 4.483 62.603 58.100 0.033 0.000 1.135 79 Y CB -0.279 38.192 38.460 0.018 0.000 0.970 79 Y HN 0.286 8.733 8.280 0.279 0.000 0.498 80 N N -1.900 116.896 118.700 0.159 0.000 2.018 80 N HA -0.404 4.347 4.740 0.017 0.000 0.196 80 N C 2.523 178.073 175.510 0.067 0.000 1.043 80 N CA 3.541 56.642 53.050 0.085 0.000 0.856 80 N CB -0.550 38.024 38.487 0.144 0.000 1.042 80 N HN 0.094 8.640 8.380 0.277 0.000 0.423 81 T N 3.418 118.072 114.554 0.166 0.000 2.595 81 T HA -0.402 4.074 4.350 0.211 0.000 0.264 81 T C 2.121 176.890 174.700 0.114 0.000 1.058 81 T CA 4.861 67.089 62.100 0.215 0.000 1.166 81 T CB 0.080 69.172 68.868 0.373 0.000 0.863 81 T HN -0.213 8.155 8.240 0.213 0.000 0.415 82 I N 1.263 121.877 120.570 0.073 0.000 2.236 82 I HA -0.556 3.631 4.170 0.027 0.000 0.249 82 I C 1.674 177.775 176.117 -0.026 0.000 1.102 82 I CA 4.227 65.533 61.300 0.010 0.000 1.365 82 I CB -0.644 37.341 38.000 -0.025 0.000 1.051 82 I HN 0.354 8.525 8.210 0.105 0.102 0.420 83 A N -0.863 121.875 122.820 -0.137 0.000 1.883 83 A HA -0.356 3.872 4.320 -0.153 0.000 0.217 83 A C 1.675 179.250 177.584 -0.016 0.000 1.186 83 A CA 3.456 55.399 52.037 -0.156 0.000 0.624 83 A CB -0.974 17.837 19.000 -0.316 0.000 0.822 83 A HN 0.414 8.340 8.150 -0.179 0.116 0.444 84 V N -0.780 119.106 119.914 -0.048 0.000 2.407 84 V HA -0.414 3.653 4.120 -0.088 0.000 0.248 84 V C 1.843 177.972 176.094 0.058 0.000 1.055 84 V CA 4.422 66.665 62.300 -0.094 0.000 1.049 84 V CB -0.138 31.420 31.823 -0.442 0.000 0.662 84 V HN -0.610 7.460 8.190 -0.062 0.083 0.455 85 L N 0.731 122.048 121.223 0.157 0.000 2.027 85 L HA -0.435 3.984 4.340 0.133 0.000 0.206 85 L C 1.216 178.043 176.870 -0.071 0.000 1.074 85 L CA 3.658 58.519 54.840 0.035 0.000 0.745 85 L CB -0.018 41.950 42.059 -0.152 0.000 0.898 85 L HN -0.428 7.771 8.230 0.118 0.101 0.433 86 Y N -0.062 120.197 120.300 -0.067 0.000 2.151 86 Y HA -0.472 4.127 4.550 0.083 0.000 0.284 86 Y C 1.769 177.669 175.900 0.000 0.000 1.166 86 Y CA 3.387 61.486 58.100 -0.002 0.000 1.163 86 Y CB -0.531 37.921 38.460 -0.014 0.000 0.974 86 Y HN 0.318 8.698 8.280 0.166 0.000 0.511 87 C N -3.175 116.042 119.300 -0.138 0.000 2.413 87 C HA -0.582 3.667 4.460 -0.351 0.000 0.276 87 C C 1.780 176.653 174.990 -0.196 0.000 1.248 87 C CA 5.576 64.468 59.018 -0.210 0.000 1.742 87 C CB -0.218 27.482 27.740 -0.066 0.000 2.017 87 C HN -0.366 7.891 8.230 0.054 0.005 0.481 88 V N 0.773 120.603 119.914 -0.139 0.000 2.295 88 V HA -0.411 3.666 4.120 -0.070 0.000 0.246 88 V C 2.869 178.896 176.094 -0.112 0.000 1.049 88 V CA 3.775 66.007 62.300 -0.114 0.000 1.024 88 V CB -0.805 30.962 31.823 -0.092 0.000 0.648 88 V HN -0.479 7.549 8.190 -0.108 0.097 0.447 89 H N -1.015 117.979 119.070 -0.127 0.000 2.422 89 H HA -0.085 4.651 4.556 -0.085 -0.231 0.298 89 H C 1.741 176.965 175.328 -0.174 0.000 1.098 89 H CA 1.958 57.927 56.048 -0.131 0.000 1.315 89 H CB -0.391 29.303 29.762 -0.113 0.000 1.382 89 H HN -0.437 7.679 8.280 -0.273 0.000 0.523 90 Q N -2.997 116.702 119.800 -0.167 0.000 2.247 90 Q HA 0.036 4.305 4.340 -0.119 0.000 0.205 90 Q C -0.638 175.297 176.000 -0.109 0.000 0.896 90 Q CA -0.926 54.768 55.803 -0.182 0.000 0.950 90 Q CB -0.068 28.463 28.738 -0.344 0.000 1.054 90 Q HN -0.583 7.405 8.270 -0.281 0.114 0.482 91 R N -3.090 117.367 120.500 -0.072 0.000 3.422 91 R HA -0.451 3.919 4.340 -0.032 -0.050 0.267 91 R C -1.484 174.783 176.300 -0.054 0.000 1.074 91 R CA 1.239 57.312 56.100 -0.046 0.000 0.718 91 R CB -2.404 27.878 30.300 -0.030 0.000 1.157 91 R HN -0.137 7.888 8.270 -0.059 0.210 0.440 92 I N -0.653 119.871 120.570 -0.076 0.000 2.378 92 I HA 0.093 4.235 4.170 -0.048 0.000 0.291 92 I C -1.483 174.604 176.117 -0.050 0.000 0.992 92 I CA -0.892 60.369 61.300 -0.064 0.000 1.154 92 I CB 1.576 39.526 38.000 -0.085 0.000 1.315 92 I HN 0.120 8.177 8.210 -0.098 0.095 0.448 93 D N 7.001 127.380 120.400 -0.035 0.000 2.329 93 D HA 0.165 4.784 4.640 -0.035 0.000 0.232 93 D C -0.814 175.468 176.300 -0.030 0.000 1.088 93 D CA -0.675 53.306 54.000 -0.031 0.000 0.835 93 D CB 0.362 41.148 40.800 -0.023 0.000 1.078 93 D HN 0.123 8.474 8.370 -0.030 0.000 0.495 94 V N -1.932 117.959 119.914 -0.038 0.000 3.096 94 V HA 0.309 4.415 4.120 -0.024 0.000 0.319 94 V C 0.087 176.162 176.094 -0.033 0.000 1.082 94 V CA -1.965 60.315 62.300 -0.033 0.000 1.022 94 V CB 2.680 34.480 31.823 -0.037 0.000 1.103 94 V HN 0.011 8.173 8.190 -0.048 0.000 0.455 95 K N -0.778 119.606 120.400 -0.026 0.000 2.323 95 K HA -0.017 4.286 4.320 -0.029 0.000 0.197 95 K C -1.410 175.171 176.600 -0.031 0.000 1.043 95 K CA 0.109 56.380 56.287 -0.026 0.000 0.997 95 K CB 0.404 32.892 32.500 -0.019 0.000 0.807 95 K HN 0.307 8.545 8.250 -0.020 0.000 0.497 96 D N -8.165 112.220 120.400 -0.026 0.000 2.808 96 D HA 0.100 4.891 4.640 -0.026 -0.167 0.294 96 D C 0.156 176.456 176.300 0.000 0.000 1.278 96 D CA -0.450 53.537 54.000 -0.022 0.000 0.756 96 D CB 1.203 41.984 40.800 -0.032 0.000 1.271 96 D HN -0.815 7.542 8.370 -0.022 0.000 0.425 97 T N -0.830 113.739 114.554 0.024 0.000 3.025 97 T HA -0.374 4.010 4.350 0.057 0.000 0.270 97 T C 0.786 175.501 174.700 0.025 0.000 1.126 97 T CA 4.395 66.525 62.100 0.050 0.000 1.105 97 T CB -0.188 68.722 68.868 0.071 0.000 0.884 97 T HN 0.143 8.385 8.240 0.003 0.000 0.522 98 K N 1.787 122.194 120.400 0.011 0.000 2.063 98 K HA -0.074 4.261 4.320 0.026 0.000 0.204 98 K C 1.624 178.234 176.600 0.017 0.000 1.039 98 K CA 2.975 59.271 56.287 0.016 0.000 0.957 98 K CB 0.006 32.510 32.500 0.008 0.000 0.764 98 K HN -0.619 7.702 8.250 0.001 -0.071 0.447 99 E N -0.684 119.520 120.200 0.007 0.000 2.265 99 E HA -0.256 4.101 4.350 0.013 0.000 0.196 99 E C 2.279 178.884 176.600 0.009 0.000 0.996 99 E CA 2.796 59.201 56.400 0.008 0.000 0.832 99 E CB -0.119 29.581 29.700 -0.000 0.000 0.756 99 E HN -0.300 8.391 8.360 0.001 -0.331 0.491 100 A N -0.317 122.505 122.820 0.004 0.000 1.872 100 A HA -0.181 4.139 4.320 0.001 0.000 0.214 100 A C 1.621 179.211 177.584 0.010 0.000 1.187 100 A CA 3.345 55.382 52.037 -0.000 0.000 0.614 100 A CB -0.455 18.532 19.000 -0.020 0.000 0.826 100 A HN -0.153 7.959 8.150 0.002 0.040 0.442 101 L N -2.887 118.344 121.223 0.013 0.000 2.046 101 L HA -0.439 3.892 4.340 -0.015 0.000 0.208 101 L C 2.094 178.996 176.870 0.052 0.000 1.077 101 L CA 3.057 57.913 54.840 0.027 0.000 0.747 101 L CB -0.374 41.724 42.059 0.064 0.000 0.896 101 L HN -0.564 7.676 8.230 0.016 0.000 0.432 102 D N -1.591 118.837 120.400 0.046 0.000 2.149 102 D HA -0.245 4.429 4.640 0.057 0.000 0.201 102 D C 2.171 178.497 176.300 0.044 0.000 0.972 102 D CA 3.334 57.362 54.000 0.047 0.000 0.835 102 D CB 0.176 40.998 40.800 0.037 0.000 0.966 102 D HN -0.641 7.751 8.370 0.038 0.000 0.476 103 K N -0.722 119.701 120.400 0.039 0.000 2.097 103 K HA -0.250 4.092 4.320 0.036 0.000 0.206 103 K C 2.605 179.243 176.600 0.063 0.000 1.049 103 K CA 2.945 59.257 56.287 0.042 0.000 0.933 103 K CB -0.064 32.454 32.500 0.031 0.000 0.717 103 K HN -0.385 7.805 8.250 0.032 0.079 0.442 104 I N -3.926 116.688 120.570 0.073 0.000 2.614 104 I HA -0.350 3.907 4.170 0.145 0.000 0.258 104 I C 1.283 177.444 176.117 0.074 0.000 1.189 104 I CA 3.025 64.381 61.300 0.094 0.000 1.462 104 I CB -0.452 37.582 38.000 0.056 0.000 1.092 104 I HN -0.437 7.796 8.210 0.058 0.011 0.442 105 E N 0.098 120.338 120.200 0.068 0.000 2.216 105 E HA -0.335 4.055 4.350 0.066 0.000 0.192 105 E C 1.878 178.509 176.600 0.051 0.000 0.988 105 E CA 2.890 59.328 56.400 0.063 0.000 0.834 105 E CB -0.168 29.570 29.700 0.063 0.000 0.772 105 E HN -0.386 7.845 8.360 0.065 0.168 0.479 106 E N -0.757 119.473 120.200 0.049 0.000 2.112 106 E HA -0.215 4.157 4.350 0.036 0.000 0.190 106 E C 2.237 178.864 176.600 0.045 0.000 0.979 106 E CA 3.017 59.442 56.400 0.042 0.000 0.814 106 E CB 0.064 29.786 29.700 0.036 0.000 0.762 106 E HN -0.629 7.636 8.360 0.052 0.127 0.460 107 E N -1.800 118.435 120.200 0.060 0.000 2.208 107 E HA -0.226 4.158 4.350 0.056 0.000 0.193 107 E C 1.954 178.591 176.600 0.063 0.000 0.988 107 E CA 2.154 58.595 56.400 0.069 0.000 0.828 107 E CB 0.082 29.846 29.700 0.107 0.000 0.763 107 E HN -0.717 7.683 8.360 0.067 0.000 0.478 108 Q N -2.247 117.586 119.800 0.055 0.000 2.302 108 Q HA -0.119 4.243 4.340 0.038 0.000 0.202 108 Q C 1.356 177.376 176.000 0.033 0.000 0.936 108 Q CA 1.981 57.807 55.803 0.039 0.000 0.886 108 Q CB 0.334 29.092 28.738 0.032 0.000 0.986 108 Q HN -0.496 7.782 8.270 0.058 0.028 0.487 109 N N 0.890 119.610 118.700 0.034 0.000 2.094 109 N HA -0.427 4.329 4.740 0.026 0.000 0.191 109 N C 1.694 177.219 175.510 0.024 0.000 1.023 109 N CA 3.917 56.983 53.050 0.028 0.000 0.857 109 N CB 0.089 38.593 38.487 0.028 0.000 1.013 109 N HN -0.256 8.050 8.380 0.039 0.098 0.426 110 K N -2.810 117.605 120.400 0.026 0.000 2.209 110 K HA -0.281 4.050 4.320 0.020 0.000 0.204 110 K C 1.544 178.156 176.600 0.021 0.000 1.048 110 K CA 2.683 58.984 56.287 0.023 0.000 0.940 110 K CB -0.517 31.998 32.500 0.025 0.000 0.729 110 K HN -0.570 7.693 8.250 0.030 0.005 0.451 111 S N -0.034 115.679 115.700 0.023 0.000 2.377 111 S HA -0.130 4.351 4.470 0.018 0.000 0.223 111 S C 2.158 176.768 174.600 0.015 0.000 1.030 111 S CA 2.269 60.480 58.200 0.019 0.000 0.970 111 S CB -0.026 63.187 63.200 0.020 0.000 0.830 111 S HN -0.365 7.805 8.310 0.026 0.156 0.473 112 K N 1.638 122.048 120.400 0.016 0.000 2.152 112 K HA -0.265 4.062 4.320 0.011 0.000 0.206 112 K C 2.420 179.027 176.600 0.012 0.000 1.048 112 K CA 2.766 59.061 56.287 0.013 0.000 0.933 112 K CB -0.201 32.307 32.500 0.014 0.000 0.721 112 K HN -0.085 8.177 8.250 0.019 0.000 0.447 113 K N -1.890 118.518 120.400 0.013 0.000 2.209 113 K HA -0.229 4.097 4.320 0.011 0.000 0.204 113 K C 2.408 179.014 176.600 0.010 0.000 1.048 113 K CA 2.783 59.077 56.287 0.011 0.000 0.940 113 K CB -0.155 32.352 32.500 0.012 0.000 0.729 113 K HN -0.539 7.693 8.250 0.015 0.027 0.451 114 K N -1.734 118.672 120.400 0.010 0.000 2.217 114 K HA -0.168 4.157 4.320 0.009 0.000 0.202 114 K C 0.308 176.913 176.600 0.008 0.000 1.051 114 K CA 2.004 58.297 56.287 0.009 0.000 0.952 114 K CB 0.372 32.878 32.500 0.010 0.000 0.736 114 K HN -0.341 7.770 8.250 0.012 0.146 0.453 115 A N -2.275 120.550 122.820 0.008 0.000 2.855 115 A HA 0.337 4.660 4.320 0.005 0.000 0.301 115 A C -1.096 176.492 177.584 0.006 0.000 1.076 115 A CA -0.737 51.303 52.037 0.006 0.000 1.004 115 A CB -0.253 18.751 19.000 0.006 0.000 1.152 115 A HN -0.669 7.343 8.150 0.009 0.144 0.531 116 Q N -0.336 119.467 119.800 0.006 0.000 2.211 116 Q HA 0.026 4.369 4.340 0.006 0.000 0.231 116 Q C 0.952 176.955 176.000 0.005 0.000 0.865 116 Q CA 0.299 56.106 55.803 0.006 0.000 0.997 116 Q CB 0.090 28.832 28.738 0.007 0.000 1.101 116 Q HN -0.272 7.941 8.270 0.007 0.061 0.468 117 Q N -1.504 118.298 119.800 0.004 0.000 2.269 117 Q HA -0.144 4.199 4.340 0.004 0.000 0.201 117 Q C 0.775 176.777 176.000 0.003 0.000 0.946 117 Q CA 2.598 58.403 55.803 0.004 0.000 0.877 117 Q CB -0.123 28.617 28.738 0.003 0.000 0.963 117 Q HN 0.237 8.414 8.270 0.004 0.096 0.472 118 A N -1.814 121.008 122.820 0.003 0.000 1.903 118 A HA -0.150 4.171 4.320 0.002 0.000 0.213 118 A C 0.221 177.806 177.584 0.002 0.000 1.185 118 A CA 1.487 53.525 52.037 0.002 0.000 0.628 118 A CB 0.027 19.028 19.000 0.001 0.000 0.830 118 A HN 0.076 8.202 8.150 0.003 0.025 0.446 119 A N -2.247 120.575 122.820 0.003 0.000 1.917 119 A HA -0.207 4.114 4.320 0.002 0.000 0.219 119 A C 0.407 177.993 177.584 0.003 0.000 1.182 119 A CA 1.850 53.889 52.037 0.003 0.000 0.633 119 A CB -0.068 18.934 19.000 0.004 0.000 0.819 119 A HN 0.188 8.340 8.150 0.003 0.000 0.448 120 A N -3.433 119.389 122.820 0.004 0.000 2.252 120 A HA 0.070 4.392 4.320 0.004 0.000 0.305 120 A C -1.456 176.130 177.584 0.003 0.000 1.097 120 A CA -1.189 50.850 52.037 0.004 0.000 0.849 120 A CB 0.782 19.785 19.000 0.004 0.000 1.142 120 A HN -0.705 7.439 8.150 0.004 0.007 0.499 121 D N -4.404 115.998 120.400 0.003 0.000 2.882 121 D HA -0.339 4.302 4.640 0.003 0.000 0.229 121 D C -0.953 175.348 176.300 0.002 0.000 1.167 121 D CA 1.506 55.508 54.000 0.003 0.000 0.759 121 D CB -1.087 39.715 40.800 0.003 0.000 1.088 121 D HN 0.191 8.563 8.370 0.003 0.000 0.425 122 T N -0.597 113.959 114.554 0.002 0.000 2.918 122 T HA -0.057 4.294 4.350 0.001 0.000 0.302 122 T C 0.867 175.568 174.700 0.002 0.000 1.045 122 T CA 1.615 63.716 62.100 0.002 0.000 1.114 122 T CB 0.685 69.554 68.868 0.002 0.000 0.965 122 T HN -0.515 7.691 8.240 0.002 0.036 0.540 123 G N 5.843 114.644 108.800 0.001 0.000 4.904 123 G HA2 0.094 4.054 3.960 0.001 0.000 0.265 123 G HA3 0.094 4.054 3.960 0.001 0.000 0.265 123 G C -1.594 173.306 174.900 0.001 0.000 1.227 123 G CA 0.075 45.175 45.100 0.001 0.000 0.926 123 G HN 0.177 8.467 8.290 0.001 0.000 0.581 124 N N 0.994 119.694 118.700 0.001 0.000 2.653 124 N HA 0.045 4.785 4.740 0.000 0.000 0.261 124 N C -1.184 174.326 175.510 0.000 0.000 1.216 124 N CA 0.153 53.204 53.050 0.000 0.000 0.784 124 N CB 1.316 39.803 38.487 -0.000 0.000 1.327 124 N HN -0.189 8.192 8.380 0.001 0.000 0.539 125 N N 3.338 122.038 118.700 0.001 0.000 2.412 125 N HA -0.059 4.682 4.740 0.001 0.000 0.279 125 N C 0.151 175.662 175.510 0.000 0.000 1.287 125 N CA 0.537 53.588 53.050 0.001 0.000 0.948 125 N CB -0.267 38.221 38.487 0.001 0.000 1.255 125 N HN 0.136 8.517 8.380 0.001 0.000 0.485 126 S N 3.417 119.117 115.700 0.000 0.000 2.655 126 S HA 0.102 4.572 4.470 -0.001 0.000 0.265 126 S C -0.491 174.109 174.600 -0.000 0.000 1.240 126 S CA -0.347 57.852 58.200 -0.001 0.000 0.986 126 S CB 0.963 64.162 63.200 -0.002 0.000 0.985 126 S HN -0.043 8.267 8.310 0.000 0.000 0.562 127 Q N 1.184 120.984 119.800 -0.001 0.000 2.300 127 Q HA -0.080 4.260 4.340 0.001 0.000 0.280 127 Q C -0.734 175.266 176.000 0.001 0.000 1.033 127 Q CA 0.329 56.132 55.803 -0.000 0.000 0.903 127 Q CB 0.119 28.856 28.738 -0.001 0.000 1.195 127 Q HN 0.086 8.355 8.270 -0.002 0.000 0.386 128 V N 4.229 124.144 119.914 0.003 0.000 2.435 128 V HA 0.172 4.294 4.120 0.004 0.000 0.290 128 V C -0.200 175.898 176.094 0.006 0.000 1.030 128 V CA -0.287 62.015 62.300 0.005 0.000 0.881 128 V CB 0.995 32.822 31.823 0.006 0.000 0.983 128 V HN 0.173 8.364 8.190 0.003 0.000 0.445 129 S N 5.107 120.812 115.700 0.008 0.000 2.806 129 S HA 0.367 4.843 4.470 0.010 0.000 0.315 129 S C -1.706 172.905 174.600 0.019 0.000 1.127 129 S CA -0.607 57.599 58.200 0.010 0.000 0.918 129 S CB 1.221 64.424 63.200 0.005 0.000 1.240 129 S HN 0.183 8.497 8.310 0.007 0.000 0.552 130 Q N -0.331 119.484 119.800 0.025 0.000 2.375 130 Q HA 0.132 4.501 4.340 0.049 0.000 0.261 130 Q C -1.821 174.213 176.000 0.055 0.000 0.741 130 Q CA -0.160 55.668 55.803 0.041 0.000 1.041 130 Q CB 0.523 29.282 28.738 0.034 0.000 1.393 130 Q HN 0.110 8.393 8.270 0.022 0.000 0.369 131 N N 1.636 120.366 118.700 0.050 0.000 2.621 131 N HA 0.236 5.021 4.740 0.076 0.000 0.237 131 N C -1.257 174.298 175.510 0.075 0.000 0.997 131 N CA -0.020 53.066 53.050 0.060 0.000 0.918 131 N CB 0.321 38.827 38.487 0.031 0.000 1.122 131 N HN 0.302 8.702 8.380 0.032 0.000 0.510 132 Y N 0.000 120.302 120.300 0.003 0.000 2.660 132 Y HA 0.000 4.552 4.550 0.003 0.000 0.201 132 Y CA 0.000 58.102 58.100 0.003 0.000 1.940 132 Y CB 0.000 38.462 38.460 0.003 0.000 1.050 132 Y HN 0.000 8.417 8.280 0.228 0.000 0.758