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 1fho_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGDTGKLGRI IRHDAFQVWE GDEPPKLRYV FLFRNKIMFT EQDASTSPPS DATA SEQUENCE YTHYSSIRLD KYNIRQHTTD EDTIVLQPQE PGLPSFRIKP KDFETSEYVR DATA SEQUENCE KAWLRDIAEE QEKYAAERD 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 M HA 0.000 4.517 4.480 0.062 0.000 0.227 1 M C 0.000 176.340 176.300 0.067 0.000 1.140 1 M CA 0.000 55.345 55.300 0.075 0.000 0.988 1 M CB 0.000 32.680 32.600 0.134 0.000 1.302 2 G N 0.423 109.265 108.800 0.070 0.000 2.384 2 G HA2 -0.061 3.920 3.960 0.036 0.000 0.204 2 G HA3 -0.061 3.920 3.960 0.035 0.000 0.204 2 G C -1.879 173.054 174.900 0.056 0.000 1.237 2 G CA -0.662 44.467 45.100 0.049 0.000 1.060 2 G HN -0.052 8.285 8.290 0.079 0.000 0.514 3 D N 1.337 121.752 120.400 0.024 0.000 2.804 3 D HA 0.229 4.873 4.640 0.006 0.000 0.308 3 D C 0.011 176.300 176.300 -0.019 0.000 1.371 3 D CA -0.006 53.996 54.000 0.004 0.000 0.823 3 D CB 0.682 41.483 40.800 0.001 0.000 1.126 3 D HN 0.256 8.636 8.370 0.016 0.000 0.467 4 T N 4.206 118.750 114.554 -0.016 0.000 3.389 4 T HA 0.170 4.499 4.350 -0.036 0.000 0.238 4 T C -0.313 174.356 174.700 -0.052 0.000 1.178 4 T CA 0.084 62.166 62.100 -0.030 0.000 1.117 4 T CB -0.537 68.322 68.868 -0.016 0.000 1.177 4 T HN -0.112 8.066 8.240 0.002 0.062 0.653 5 G N 0.575 109.325 108.800 -0.083 0.000 2.495 5 G HA2 0.283 4.172 3.960 -0.119 0.000 0.318 5 G HA3 0.283 4.151 3.960 -0.154 0.000 0.318 5 G C -1.201 173.599 174.900 -0.167 0.000 1.257 5 G CA -0.445 44.576 45.100 -0.131 0.000 0.962 5 G HN -0.480 7.693 8.290 -0.079 0.070 0.483 6 K N 3.092 123.360 120.400 -0.220 0.000 2.240 6 K HA 0.148 4.354 4.320 -0.189 0.000 0.237 6 K C 0.477 176.860 176.600 -0.361 0.000 1.027 6 K CA -0.831 55.306 56.287 -0.250 0.000 0.937 6 K CB 1.205 33.561 32.500 -0.239 0.000 1.171 6 K HN -0.026 8.086 8.250 -0.231 0.000 0.479 7 L N 0.274 121.298 121.223 -0.333 0.000 2.209 7 L HA -0.022 4.104 4.340 -0.357 0.000 0.207 7 L C 1.195 177.726 176.870 -0.566 0.000 1.094 7 L CA 0.698 55.320 54.840 -0.362 0.000 0.790 7 L CB 0.058 41.986 42.059 -0.219 0.000 0.932 7 L HN 0.339 8.414 8.230 -0.257 0.000 0.447 8 G N -2.241 106.228 108.800 -0.552 0.000 3.274 8 G HA2 -0.460 3.250 3.960 -0.417 0.000 0.313 8 G HA3 -0.460 2.690 3.960 -1.350 0.000 0.313 8 G C -0.313 174.502 174.900 -0.141 0.000 1.295 8 G CA 0.921 45.669 45.100 -0.587 0.000 1.004 8 G HN -0.245 7.804 8.290 -0.401 0.000 0.614 9 R N -1.847 118.732 120.500 0.131 0.000 4.000 9 R HA -0.524 3.902 4.340 0.143 0.000 0.348 9 R C 0.137 176.518 176.300 0.135 0.000 1.204 9 R CA 0.855 57.022 56.100 0.111 0.000 0.987 9 R CB -1.806 28.465 30.300 -0.049 0.000 1.446 9 R HN -0.130 8.425 8.270 0.476 0.000 0.555 10 I N -2.278 118.405 120.570 0.189 0.000 2.546 10 I HA -0.219 3.998 4.170 0.077 0.000 0.255 10 I C 0.002 176.184 176.117 0.108 0.000 1.163 10 I CA 1.761 63.136 61.300 0.126 0.000 1.457 10 I CB 0.037 38.108 38.000 0.119 0.000 1.092 10 I HN -0.181 8.117 8.210 0.278 0.079 0.434 11 I N -3.198 117.445 120.570 0.122 0.000 4.518 11 I HA -0.004 4.166 4.170 -0.001 0.000 0.247 11 I C -0.615 175.472 176.117 -0.050 0.000 0.994 11 I CA -0.023 61.283 61.300 0.009 0.000 2.009 11 I CB 1.624 39.600 38.000 -0.039 0.000 1.547 11 I HN -0.846 7.464 8.210 0.212 0.027 0.463 12 R N -3.013 117.418 120.500 -0.115 0.000 2.707 12 R HA 0.277 4.619 4.340 0.004 0.000 0.272 12 R C -2.800 173.580 176.300 0.133 0.000 1.011 12 R CA -1.397 54.596 56.100 -0.179 0.000 0.893 12 R CB 4.007 33.766 30.300 -0.901 0.000 1.233 12 R HN -0.377 7.818 8.270 -0.125 0.000 0.464 13 H N 0.963 120.177 119.070 0.240 0.000 3.275 13 H HA 0.892 6.023 4.556 0.537 -0.252 0.326 13 H C -2.095 173.547 175.328 0.524 0.000 1.096 13 H CA -1.240 55.110 56.048 0.504 0.000 1.579 13 H CB 1.686 31.837 29.762 0.649 0.000 1.834 13 H HN 0.261 8.736 8.280 0.325 0.000 0.510 14 D N 3.538 124.253 120.400 0.524 0.000 2.552 14 D HA 0.196 4.826 4.640 -0.017 0.000 0.239 14 D C -2.344 173.934 176.300 -0.036 0.000 1.139 14 D CA -0.566 53.534 54.000 0.167 0.000 0.914 14 D CB 4.325 45.287 40.800 0.270 0.000 1.461 14 D HN -0.056 8.769 8.370 0.758 0.000 0.462 15 A N -0.670 122.020 122.820 -0.217 0.000 2.260 15 A HA 0.368 4.832 4.320 -0.028 -0.160 0.314 15 A C -1.541 175.897 177.584 -0.245 0.000 1.257 15 A CA -0.746 51.185 52.037 -0.176 0.000 0.871 15 A CB 1.367 20.165 19.000 -0.337 0.000 1.166 15 A HN 0.234 8.217 8.150 -0.279 0.000 0.522 16 F N 2.188 121.952 119.950 -0.310 0.000 2.402 16 F HA 0.248 4.551 4.527 -0.373 0.000 0.355 16 F C -0.813 174.821 175.800 -0.277 0.000 1.123 16 F CA -1.278 56.514 58.000 -0.347 0.000 1.021 16 F CB 2.356 41.106 39.000 -0.418 0.000 1.160 16 F HN -0.032 8.366 8.300 0.164 0.000 0.451 17 Q N 6.794 126.473 119.800 -0.202 0.000 2.389 17 Q HA 0.285 4.696 4.340 -0.212 -0.199 0.244 17 Q C -0.911 174.779 176.000 -0.516 0.000 1.056 17 Q CA -0.210 55.425 55.803 -0.281 0.000 0.908 17 Q CB 0.127 28.707 28.738 -0.263 0.000 1.273 17 Q HN 0.318 8.416 8.270 -0.286 0.000 0.471 18 V N 2.313 121.894 119.914 -0.555 0.000 3.076 18 V HA 0.546 3.587 4.120 -1.799 0.000 0.311 18 V C -2.190 173.473 176.094 -0.718 0.000 1.346 18 V CA -2.398 59.372 62.300 -0.884 0.000 1.056 18 V CB 3.732 35.397 31.823 -0.263 0.000 1.093 18 V HN -0.217 7.762 8.190 -0.352 0.000 0.468 19 W N -0.729 120.614 121.300 0.072 0.000 2.424 19 W HA 0.406 5.087 4.660 0.034 0.000 0.318 19 W C -1.233 175.347 176.519 0.102 0.000 1.016 19 W CA -1.383 55.998 57.345 0.059 0.000 1.268 19 W CB 0.672 30.158 29.460 0.044 0.000 1.297 19 W HN 0.080 8.425 8.180 0.274 0.000 0.428 20 E N 3.725 124.049 120.200 0.207 0.000 2.351 20 E HA -0.031 4.549 4.350 0.384 0.000 0.255 20 E C 1.203 177.907 176.600 0.174 0.000 1.188 20 E CA -0.814 55.689 56.400 0.172 0.000 0.940 20 E CB 1.726 31.352 29.700 -0.122 0.000 1.094 20 E HN 0.332 8.750 8.360 0.097 0.000 0.474 21 G N 1.039 109.940 108.800 0.168 0.000 2.270 21 G HA2 -0.355 3.686 3.960 0.135 0.000 0.270 21 G HA3 -0.355 3.662 3.960 0.094 0.000 0.270 21 G C -0.641 174.321 174.900 0.104 0.000 0.795 21 G CA 1.495 46.669 45.100 0.124 0.000 1.025 21 G HN 0.567 8.981 8.290 0.208 0.000 0.457 22 D N -4.518 115.953 120.400 0.118 0.000 3.070 22 D HA -0.427 4.256 4.640 0.072 0.000 0.220 22 D C -0.752 175.602 176.300 0.089 0.000 1.176 22 D CA 1.385 55.434 54.000 0.082 0.000 0.924 22 D CB -0.716 40.111 40.800 0.046 0.000 1.124 22 D HN 0.264 8.706 8.370 0.150 0.018 0.411 23 E N 0.954 121.224 120.200 0.116 0.000 2.277 23 E HA 0.273 4.676 4.350 0.087 0.000 0.274 23 E C -2.269 174.429 176.600 0.163 0.000 1.022 23 E CA -2.083 54.382 56.400 0.107 0.000 0.853 23 E CB 1.468 31.214 29.700 0.077 0.000 1.086 23 E HN 0.075 8.309 8.360 0.127 0.203 0.397 24 P HA -0.026 4.540 4.420 0.244 0.000 0.271 24 P C -1.791 175.630 177.300 0.202 0.000 1.197 24 P CA -0.692 62.523 63.100 0.191 0.000 0.777 24 P CB -0.997 30.773 31.700 0.117 0.000 0.827 25 P HA -0.185 4.249 4.420 -0.274 -0.178 0.267 25 P C -0.845 176.412 177.300 -0.071 0.000 1.195 25 P CA 0.354 63.425 63.100 -0.049 0.000 0.773 25 P CB 0.695 32.346 31.700 -0.082 0.000 0.837 26 K N -2.018 118.286 120.400 -0.160 0.000 2.443 26 K HA 0.329 4.614 4.320 -0.058 0.000 0.251 26 K C -1.793 174.743 176.600 -0.107 0.000 0.972 26 K CA -1.740 54.487 56.287 -0.100 0.000 0.833 26 K CB 4.122 36.567 32.500 -0.092 0.000 1.317 26 K HN 0.538 8.510 8.250 -0.300 0.099 0.441 27 L N 1.426 122.624 121.223 -0.042 0.000 2.581 27 L HA 0.386 4.718 4.340 -0.012 0.000 0.241 27 L C -1.761 175.151 176.870 0.070 0.000 1.265 27 L CA -1.506 53.345 54.840 0.018 0.000 0.954 27 L CB 0.309 42.404 42.059 0.060 0.000 1.269 27 L HN 0.009 8.219 8.230 -0.033 0.000 0.475 28 R N 2.013 122.559 120.500 0.075 0.000 2.254 28 R HA 0.471 5.048 4.340 0.024 -0.223 0.318 28 R C -1.255 175.181 176.300 0.227 0.000 1.031 28 R CA -2.533 53.639 56.100 0.120 0.000 0.905 28 R CB 0.312 30.751 30.300 0.232 0.000 1.050 28 R HN -0.539 7.748 8.270 0.029 0.000 0.456 29 Y N 2.759 122.977 120.300 -0.136 0.000 2.600 29 Y HA 0.093 4.585 4.550 -0.256 -0.096 0.351 29 Y C -0.018 175.434 175.900 -0.747 0.000 1.042 29 Y CA -2.997 54.859 58.100 -0.406 0.000 1.333 29 Y CB -1.729 36.481 38.460 -0.417 0.000 1.172 29 Y HN 0.123 8.332 8.280 0.032 0.090 0.517 30 V N 5.204 124.972 119.914 -0.244 0.000 2.421 30 V HA -0.242 3.881 4.120 0.005 0.000 0.271 30 V C -1.644 174.398 176.094 -0.087 0.000 1.031 30 V CA 1.105 63.322 62.300 -0.138 0.000 1.032 30 V CB -0.305 31.386 31.823 -0.221 0.000 1.009 30 V HN 0.279 8.410 8.190 -0.098 0.000 0.477 31 F N 7.023 127.073 119.950 0.167 0.000 2.402 31 F HA 0.386 5.027 4.527 -0.020 -0.127 0.355 31 F C -0.919 174.569 175.800 -0.519 0.000 1.123 31 F CA -2.309 55.576 58.000 -0.193 0.000 1.021 31 F CB 1.484 40.285 39.000 -0.333 0.000 1.160 31 F HN 0.711 8.914 8.300 0.033 0.117 0.451 32 L N 1.503 122.527 121.223 -0.331 0.000 2.265 32 L HA 0.545 4.935 4.340 -0.180 -0.158 0.289 32 L C -0.885 175.757 176.870 -0.380 0.000 1.033 32 L CA -0.651 54.020 54.840 -0.281 0.000 0.814 32 L CB 0.332 42.306 42.059 -0.143 0.000 1.203 32 L HN 0.908 9.035 8.230 -0.172 0.000 0.423 33 F N 2.591 122.604 119.950 0.105 0.000 2.529 33 F HA 0.512 5.066 4.527 0.045 0.000 0.320 33 F C 0.406 176.230 175.800 0.040 0.000 1.118 33 F CA -1.698 56.337 58.000 0.059 0.000 0.915 33 F CB 2.926 41.956 39.000 0.050 0.000 1.161 33 F HN 0.604 8.887 8.300 -0.028 0.000 0.445 34 R N 4.483 125.115 120.500 0.221 0.000 2.632 34 R HA -0.551 3.856 4.340 0.111 0.000 0.149 34 R C -0.780 175.574 176.300 0.090 0.000 0.895 34 R CA 2.954 59.132 56.100 0.130 0.000 1.623 34 R CB -0.714 29.655 30.300 0.115 0.000 0.572 34 R HN 0.584 8.998 8.270 0.240 0.000 0.671 35 N N -0.280 118.468 118.700 0.080 0.000 2.217 35 N HA 0.137 4.897 4.740 0.033 0.000 0.239 35 N C -2.533 172.997 175.510 0.034 0.000 1.330 35 N CA 0.013 53.091 53.050 0.047 0.000 0.838 35 N CB 1.822 40.334 38.487 0.043 0.000 1.287 35 N HN -0.006 8.433 8.380 0.097 0.000 0.498 36 K N -1.687 118.744 120.400 0.050 0.000 2.426 36 K HA 0.666 4.971 4.320 -0.026 0.000 0.251 36 K C -2.205 174.412 176.600 0.029 0.000 0.941 36 K CA -1.629 54.674 56.287 0.026 0.000 0.808 36 K CB 3.747 36.281 32.500 0.056 0.000 1.265 36 K HN 0.022 8.324 8.250 0.086 0.000 0.432 37 I N 2.700 123.273 120.570 0.006 0.000 2.330 37 I HA 0.275 4.585 4.170 0.033 -0.120 0.286 37 I C -1.079 175.151 176.117 0.189 0.000 1.025 37 I CA -0.757 60.577 61.300 0.057 0.000 1.197 37 I CB 0.716 38.721 38.000 0.008 0.000 1.358 37 I HN 0.507 8.689 8.210 -0.047 0.000 0.467 38 M N 6.270 125.992 119.600 0.203 0.000 2.101 38 M HA 0.536 5.150 4.480 0.224 0.000 0.340 38 M C -1.684 174.817 176.300 0.335 0.000 1.057 38 M CA -1.201 54.255 55.300 0.260 0.000 0.984 38 M CB 1.072 33.834 32.600 0.269 0.000 1.560 38 M HN 0.768 9.128 8.290 0.116 0.000 0.435 39 F N 0.830 120.806 119.950 0.043 0.000 2.467 39 F HA 0.890 5.554 4.527 -0.133 -0.217 0.336 39 F C -0.171 175.630 175.800 0.002 0.000 1.123 39 F CA -3.926 54.043 58.000 -0.051 0.000 0.964 39 F CB 1.774 40.699 39.000 -0.125 0.000 1.136 39 F HN -0.098 8.229 8.300 0.044 0.000 0.447 40 T N 1.364 115.951 114.554 0.054 0.000 2.855 40 T HA 0.045 4.417 4.350 0.037 0.000 0.290 40 T C 0.687 175.347 174.700 -0.067 0.000 0.941 40 T CA -0.582 61.541 62.100 0.038 0.000 1.030 40 T CB 0.176 69.151 68.868 0.178 0.000 0.935 40 T HN 0.406 8.655 8.240 0.015 0.000 0.564 41 E N 6.927 127.066 120.200 -0.102 0.000 1.833 41 E HA -0.148 4.179 4.350 -0.037 0.000 0.258 41 E C -0.693 175.887 176.600 -0.032 0.000 1.257 41 E CA 0.007 56.357 56.400 -0.082 0.000 1.003 41 E CB -0.671 28.889 29.700 -0.234 0.000 1.068 41 E HN 0.270 8.523 8.360 -0.179 0.000 0.422 42 Q N 6.264 126.005 119.800 -0.099 0.000 2.641 42 Q HA -0.110 4.191 4.340 -0.065 0.000 0.225 42 Q C -0.972 175.011 176.000 -0.028 0.000 1.309 42 Q CA -0.239 55.505 55.803 -0.099 0.000 0.935 42 Q CB -0.134 28.461 28.738 -0.238 0.000 1.557 42 Q HN -0.241 7.850 8.270 -0.140 0.095 0.563 43 D N 6.266 126.678 120.400 0.019 0.000 2.313 43 D HA 0.129 4.775 4.640 0.010 0.000 0.239 43 D C -0.186 176.132 176.300 0.030 0.000 1.142 43 D CA -0.871 53.148 54.000 0.032 0.000 0.847 43 D CB 1.876 42.723 40.800 0.079 0.000 1.082 43 D HN -0.273 8.104 8.370 0.052 0.023 0.480 44 A N 7.446 130.279 122.820 0.020 0.000 2.426 44 A HA 0.027 4.357 4.320 0.015 0.000 0.247 44 A C -0.702 176.895 177.584 0.022 0.000 1.389 44 A CA -0.594 51.455 52.037 0.019 0.000 1.129 44 A CB -0.982 18.029 19.000 0.018 0.000 0.928 44 A HN 0.389 8.548 8.150 0.015 0.000 0.557 45 S N 1.857 117.574 115.700 0.028 0.000 2.686 45 S HA -0.080 4.408 4.470 0.030 0.000 0.324 45 S C -0.067 174.543 174.600 0.015 0.000 1.172 45 S CA 0.730 58.947 58.200 0.028 0.000 1.127 45 S CB -1.668 61.557 63.200 0.041 0.000 1.338 45 S HN -0.433 7.771 8.310 0.035 0.127 0.547 46 T N 3.627 118.189 114.554 0.014 0.000 13.818 46 T HA -0.485 3.870 4.350 0.009 0.000 0.419 46 T C -0.536 174.166 174.700 0.003 0.000 1.441 46 T CA 2.044 64.149 62.100 0.007 0.000 2.343 46 T CB -1.164 67.706 68.868 0.004 0.000 2.777 46 T HN 0.291 8.541 8.240 0.017 0.000 0.432 47 S N 1.355 117.052 115.700 -0.005 0.000 3.448 47 S HA 0.353 4.819 4.470 -0.006 0.000 0.254 47 S C -1.337 173.250 174.600 -0.022 0.000 1.102 47 S CA 0.905 59.099 58.200 -0.010 0.000 0.797 47 S CB -0.353 62.842 63.200 -0.009 0.000 0.891 47 S HN 0.295 8.601 8.310 -0.007 0.000 0.474 48 P HA 0.108 4.497 4.420 -0.052 0.000 0.215 48 P C -1.737 175.520 177.300 -0.071 0.000 1.157 48 P CA 0.885 63.955 63.100 -0.049 0.000 0.868 48 P CB -0.912 30.760 31.700 -0.047 0.000 0.788 49 P HA 0.056 4.394 4.420 -0.135 0.000 0.224 49 P C -1.010 176.237 177.300 -0.089 0.000 1.268 49 P CA -0.507 62.544 63.100 -0.082 0.000 0.686 49 P CB 0.413 32.102 31.700 -0.017 0.000 0.830 50 S N -2.886 112.815 115.700 0.002 0.000 3.849 50 S HA -0.377 4.251 4.470 0.149 -0.069 0.654 50 S C -1.318 173.301 174.600 0.033 0.000 1.808 50 S CA 0.834 59.072 58.200 0.064 0.000 1.951 50 S CB 0.134 63.336 63.200 0.003 0.000 0.330 50 S HN 0.041 8.383 8.310 0.053 0.000 1.627 51 Y N -0.096 120.156 120.300 -0.079 0.000 2.373 51 Y HA 0.152 4.644 4.550 -0.097 0.000 0.327 51 Y C -0.791 175.064 175.900 -0.075 0.000 1.036 51 Y CA -0.454 57.599 58.100 -0.079 0.000 1.265 51 Y CB 2.315 40.733 38.460 -0.070 0.000 1.108 51 Y HN -0.058 8.324 8.280 0.170 0.000 0.471 52 T N 8.539 123.063 114.554 -0.049 0.000 3.162 52 T HA -0.022 4.364 4.350 0.060 0.000 0.264 52 T C -0.346 174.227 174.700 -0.211 0.000 0.959 52 T CA 0.860 62.926 62.100 -0.056 0.000 1.118 52 T CB -0.979 67.813 68.868 -0.126 0.000 0.979 52 T HN 0.455 8.597 8.240 -0.164 0.000 0.679 53 H N -0.125 119.003 119.070 0.098 0.000 2.594 53 H HA -0.440 4.150 4.556 0.057 0.000 0.316 53 H C -2.038 173.356 175.328 0.109 0.000 1.107 53 H CA 0.621 56.727 56.048 0.098 0.000 1.133 53 H CB -2.850 26.992 29.762 0.133 0.000 1.459 53 H HN 0.074 8.444 8.280 0.186 0.021 0.411 54 Y N -0.459 119.788 120.300 -0.090 0.000 2.347 54 Y HA -0.087 4.392 4.550 -0.117 0.000 0.294 54 Y C -0.283 175.580 175.900 -0.062 0.000 1.117 54 Y CA 1.272 59.335 58.100 -0.061 0.000 1.184 54 Y CB 1.270 39.725 38.460 -0.008 0.000 1.047 54 Y HN -0.563 7.816 8.280 0.194 0.017 0.546 55 S N 0.303 115.888 115.700 -0.191 0.000 2.528 55 S HA 0.030 4.218 4.470 -0.470 0.000 0.277 55 S C -1.606 172.573 174.600 -0.702 0.000 1.297 55 S CA 1.142 58.974 58.200 -0.615 0.000 1.052 55 S CB 0.325 62.862 63.200 -1.105 0.000 0.917 55 S HN 0.027 8.312 8.310 -0.043 0.000 0.492 56 S N 1.755 117.210 115.700 -0.407 0.000 2.537 56 S HA 0.286 4.813 4.470 -0.059 -0.093 0.271 56 S C -1.732 172.914 174.600 0.077 0.000 1.148 56 S CA -0.678 57.458 58.200 -0.106 0.000 0.868 56 S CB 2.858 66.025 63.200 -0.055 0.000 1.115 56 S HN 0.031 8.149 8.310 -0.320 0.000 0.461 57 I N 0.913 121.579 120.570 0.159 0.000 2.689 57 I HA 0.331 4.522 4.170 0.035 0.000 0.299 57 I C -1.824 174.242 176.117 -0.084 0.000 1.059 57 I CA -2.131 59.191 61.300 0.038 0.000 1.055 57 I CB 3.560 41.571 38.000 0.018 0.000 1.243 57 I HN 0.939 9.158 8.210 0.202 0.113 0.425 58 R N 2.900 123.308 120.500 -0.154 0.000 2.513 58 R HA 0.213 4.496 4.340 -0.095 0.000 0.301 58 R C -0.506 175.687 176.300 -0.177 0.000 0.968 58 R CA -1.640 54.392 56.100 -0.115 0.000 0.872 58 R CB 1.544 31.837 30.300 -0.013 0.000 1.177 58 R HN 0.216 8.397 8.270 -0.148 0.000 0.444 59 L N 3.832 124.984 121.223 -0.119 0.000 2.869 59 L HA -0.046 4.449 4.340 0.257 0.000 0.259 59 L C -0.515 176.497 176.870 0.237 0.000 1.162 59 L CA 0.342 55.261 54.840 0.132 0.000 0.975 59 L CB -2.220 39.914 42.059 0.125 0.000 1.217 59 L HN 0.253 8.428 8.230 -0.093 0.000 0.418 60 D N 0.144 120.654 120.400 0.184 0.000 2.845 60 D HA 0.030 4.737 4.640 0.111 0.000 0.272 60 D C 0.687 177.081 176.300 0.157 0.000 1.275 60 D CA 1.178 55.260 54.000 0.136 0.000 1.029 60 D CB 1.621 42.470 40.800 0.081 0.000 1.131 60 D HN -0.137 8.150 8.370 0.131 0.162 0.423 61 K N -0.404 120.093 120.400 0.162 0.000 3.016 61 K HA 0.265 4.715 4.320 0.095 -0.072 0.226 61 K C -1.680 175.040 176.600 0.201 0.000 1.245 61 K CA -0.843 55.524 56.287 0.134 0.000 1.174 61 K CB -0.741 31.810 32.500 0.085 0.000 1.572 61 K HN 0.134 8.470 8.250 0.143 0.000 0.462 62 Y N -3.917 116.386 120.300 0.005 0.000 2.492 62 Y HA 0.192 4.746 4.550 0.006 0.000 0.346 62 Y C -2.491 173.398 175.900 -0.019 0.000 0.997 62 Y CA -3.047 55.054 58.100 0.001 0.000 1.025 62 Y CB 1.996 40.462 38.460 0.011 0.000 1.263 62 Y HN -0.981 7.450 8.280 0.344 0.056 0.454 63 N N 0.987 119.523 118.700 -0.272 0.000 2.473 63 N HA 0.175 4.652 4.740 -0.438 0.000 0.291 63 N C -1.761 173.473 175.510 -0.460 0.000 1.083 63 N CA -0.767 52.063 53.050 -0.367 0.000 0.951 63 N CB 2.695 41.080 38.487 -0.169 0.000 1.164 63 N HN 0.042 8.385 8.380 -0.062 0.000 0.480 64 I N 1.690 121.981 120.570 -0.465 0.000 2.802 64 I HA 0.378 4.528 4.170 -0.246 -0.128 0.298 64 I C -1.946 174.029 176.117 -0.235 0.000 1.176 64 I CA -1.639 59.457 61.300 -0.340 0.000 1.025 64 I CB 3.476 41.243 38.000 -0.388 0.000 1.243 64 I HN 0.264 8.218 8.210 -0.426 0.000 0.424 65 R N 5.576 125.952 120.500 -0.207 0.000 2.905 65 R HA 0.432 4.656 4.340 -0.192 0.000 0.260 65 R C -2.350 173.804 176.300 -0.243 0.000 1.086 65 R CA -1.537 54.431 56.100 -0.221 0.000 0.978 65 R CB 3.770 33.922 30.300 -0.247 0.000 1.215 65 R HN 0.961 8.993 8.270 -0.200 0.118 0.480 66 Q N -1.796 117.837 119.800 -0.279 0.000 2.295 66 Q HA 0.668 5.059 4.340 -0.231 -0.190 0.268 66 Q C -1.626 174.216 176.000 -0.264 0.000 1.010 66 Q CA -1.008 54.656 55.803 -0.233 0.000 0.856 66 Q CB 3.323 31.996 28.738 -0.108 0.000 1.349 66 Q HN 0.295 8.399 8.270 -0.278 0.000 0.412 67 H N 3.389 122.441 119.070 -0.029 0.000 2.472 67 H HA 0.332 4.875 4.556 -0.022 0.000 0.335 67 H C -0.562 174.759 175.328 -0.011 0.000 1.136 67 H CA -0.025 56.010 56.048 -0.021 0.000 1.264 67 H CB 2.916 32.665 29.762 -0.021 0.000 1.486 67 H HN 0.715 8.832 8.280 -0.086 0.112 0.517 68 T N 0.749 115.378 114.554 0.125 0.000 2.565 68 T HA 0.321 4.871 4.350 0.063 -0.163 0.253 68 T C -0.490 174.239 174.700 0.048 0.000 0.868 68 T CA -0.957 61.183 62.100 0.067 0.000 1.213 68 T CB 2.211 71.105 68.868 0.045 0.000 1.518 68 T HN 0.207 8.535 8.240 0.146 0.000 0.474 69 T N 2.253 116.826 114.554 0.033 0.000 3.655 69 T HA -0.317 4.046 4.350 0.022 0.000 0.396 69 T C 0.275 174.980 174.700 0.010 0.000 0.764 69 T CA 1.677 63.789 62.100 0.021 0.000 2.058 69 T CB -1.121 67.758 68.868 0.019 0.000 1.737 69 T HN 0.530 8.791 8.240 0.034 0.000 0.746 70 D N -1.291 119.112 120.400 0.005 0.000 2.580 70 D HA -0.352 4.275 4.640 -0.023 0.000 0.203 70 D C -0.934 175.355 176.300 -0.019 0.000 1.389 70 D CA 2.514 56.506 54.000 -0.014 0.000 1.843 70 D CB -0.411 40.380 40.800 -0.015 0.000 1.380 70 D HN 0.461 8.838 8.370 0.012 0.000 0.551 71 E N 1.728 121.925 120.200 -0.005 0.000 1.998 71 E HA 0.118 4.461 4.350 -0.011 0.000 0.257 71 E C -1.620 175.002 176.600 0.037 0.000 1.038 71 E CA -0.767 55.633 56.400 -0.001 0.000 0.869 71 E CB -0.123 29.564 29.700 -0.021 0.000 1.135 71 E HN -0.350 7.905 8.360 -0.000 0.105 0.430 72 D N 5.083 125.501 120.400 0.031 0.000 2.295 72 D HA 0.267 5.155 4.640 0.074 -0.203 0.248 72 D C -0.264 176.078 176.300 0.070 0.000 1.154 72 D CA -0.157 53.877 54.000 0.056 0.000 0.857 72 D CB 1.207 42.035 40.800 0.045 0.000 1.117 72 D HN -0.359 8.014 8.370 0.005 0.000 0.468 73 T N 6.355 120.964 114.554 0.092 0.000 3.172 73 T HA 0.340 4.848 4.350 0.056 -0.124 0.320 73 T C -1.749 172.957 174.700 0.010 0.000 1.085 73 T CA -0.229 61.921 62.100 0.082 0.000 1.052 73 T CB 3.333 72.297 68.868 0.161 0.000 1.107 73 T HN 0.360 8.663 8.240 0.105 0.000 0.458 74 I N 8.108 128.632 120.570 -0.076 0.000 2.312 74 I HA 0.189 4.403 4.170 -0.130 -0.122 0.291 74 I C -1.573 174.419 176.117 -0.209 0.000 1.031 74 I CA -1.883 59.330 61.300 -0.146 0.000 1.293 74 I CB -0.364 37.534 38.000 -0.170 0.000 1.403 74 I HN 0.366 8.517 8.210 -0.099 0.000 0.484 75 V N 8.473 128.265 119.914 -0.203 0.000 2.334 75 V HA 0.115 4.077 4.120 -0.264 0.000 0.281 75 V C -1.263 174.703 176.094 -0.213 0.000 1.016 75 V CA -0.866 61.307 62.300 -0.212 0.000 0.832 75 V CB 1.307 33.050 31.823 -0.133 0.000 0.999 75 V HN 0.434 8.393 8.190 -0.209 0.105 0.439 76 L N 4.043 125.110 121.223 -0.259 0.000 2.307 76 L HA 0.655 5.011 4.340 -0.123 -0.090 0.282 76 L C -1.739 175.083 176.870 -0.080 0.000 1.051 76 L CA -1.504 53.259 54.840 -0.128 0.000 0.804 76 L CB 0.966 43.033 42.059 0.013 0.000 1.197 76 L HN -0.229 7.749 8.230 -0.419 0.000 0.431 77 Q N 1.482 121.248 119.800 -0.056 0.000 2.282 77 Q HA 0.471 4.806 4.340 -0.009 0.000 0.260 77 Q C -2.203 173.809 176.000 0.020 0.000 0.964 77 Q CA -3.913 51.875 55.803 -0.025 0.000 0.880 77 Q CB 3.812 32.518 28.738 -0.054 0.000 1.286 77 Q HN 0.809 8.884 8.270 -0.098 0.137 0.445 78 P HA 0.080 4.561 4.420 0.102 0.000 0.277 78 P C -1.291 176.035 177.300 0.043 0.000 1.354 78 P CA 0.013 63.154 63.100 0.069 0.000 0.891 78 P CB -0.206 31.539 31.700 0.075 0.000 1.058 79 Q N 1.196 121.022 119.800 0.043 0.000 2.217 79 Q HA 0.105 4.455 4.340 0.016 0.000 0.226 79 Q C -0.573 175.450 176.000 0.038 0.000 0.875 79 Q CA -0.329 55.489 55.803 0.025 0.000 0.974 79 Q CB 0.033 28.773 28.738 0.005 0.000 1.079 79 Q HN 0.171 8.480 8.270 0.066 0.000 0.463 80 E N 0.235 120.465 120.200 0.051 0.000 2.275 80 E HA 0.352 4.726 4.350 0.040 0.000 0.270 80 E C -2.673 173.955 176.600 0.046 0.000 0.882 80 E CA -3.359 53.071 56.400 0.049 0.000 0.758 80 E CB 1.740 31.477 29.700 0.061 0.000 1.195 80 E HN -0.477 7.782 8.360 0.057 0.135 0.419 81 P HA -0.133 4.308 4.420 0.035 0.000 0.264 81 P C -0.412 176.912 177.300 0.040 0.000 1.236 81 P CA 0.711 63.832 63.100 0.036 0.000 0.811 81 P CB -0.375 31.342 31.700 0.029 0.000 0.840 82 G N 2.833 111.661 108.800 0.046 0.000 3.435 82 G HA2 -0.198 3.791 3.960 0.048 0.000 0.197 82 G HA3 -0.198 3.790 3.960 0.047 0.000 0.197 82 G C -0.801 174.136 174.900 0.062 0.000 1.497 82 G CA -0.277 44.853 45.100 0.050 0.000 1.043 82 G HN -0.034 8.284 8.290 0.046 0.000 0.466 83 L N 3.229 124.494 121.223 0.070 0.000 2.559 83 L HA 0.052 4.450 4.340 0.095 0.000 0.282 83 L C -1.515 175.418 176.870 0.106 0.000 1.232 83 L CA -0.406 54.492 54.840 0.097 0.000 0.885 83 L CB -0.403 41.726 42.059 0.117 0.000 1.131 83 L HN -0.241 8.027 8.230 0.065 0.000 0.498 84 P HA 0.234 4.713 4.420 0.099 0.000 0.289 84 P C -1.605 175.795 177.300 0.167 0.000 1.300 84 P CA -1.849 61.330 63.100 0.131 0.000 0.828 84 P CB 1.347 33.125 31.700 0.129 0.000 1.235 85 S N -0.271 115.511 115.700 0.136 0.000 2.404 85 S HA 0.329 4.994 4.470 0.086 -0.144 0.309 85 S C -1.201 173.499 174.600 0.166 0.000 1.076 85 S CA -0.202 58.062 58.200 0.107 0.000 1.095 85 S CB 0.406 63.638 63.200 0.053 0.000 0.972 85 S HN 0.166 8.545 8.310 0.114 0.000 0.484 86 F N 5.577 125.546 119.950 0.032 0.000 2.493 86 F HA 0.529 5.098 4.527 0.071 0.000 0.329 86 F C -1.774 174.025 175.800 -0.002 0.000 1.126 86 F CA -1.632 56.387 58.000 0.031 0.000 0.937 86 F CB 2.783 41.792 39.000 0.015 0.000 1.146 86 F HN -0.425 7.921 8.300 0.077 0.000 0.442 87 R N 2.526 123.025 120.500 -0.000 0.000 2.527 87 R HA 0.429 4.713 4.340 -0.304 -0.127 0.243 87 R C -0.924 175.333 176.300 -0.073 0.000 1.206 87 R CA -1.961 54.075 56.100 -0.108 0.000 1.134 87 R CB 2.470 32.839 30.300 0.114 0.000 1.347 87 R HN 0.050 8.455 8.270 0.224 0.000 0.580 88 I N -6.031 114.491 120.570 -0.081 0.000 2.610 88 I HA 0.254 4.419 4.170 -0.007 0.000 0.289 88 I C -2.121 174.035 176.117 0.065 0.000 1.163 88 I CA -1.330 59.930 61.300 -0.067 0.000 1.044 88 I CB 2.603 40.375 38.000 -0.380 0.000 1.251 88 I HN -0.123 8.054 8.210 -0.054 0.000 0.424 89 K N 3.182 123.642 120.400 0.100 0.000 2.238 89 K HA 0.526 4.906 4.320 0.099 0.000 0.239 89 K C -1.092 175.494 176.600 -0.024 0.000 0.987 89 K CA -4.175 52.157 56.287 0.075 0.000 0.857 89 K CB 1.163 33.717 32.500 0.091 0.000 1.154 89 K HN 0.316 8.583 8.250 0.028 0.000 0.439 90 P HA 0.106 4.391 4.420 -0.404 -0.108 0.249 90 P C -1.265 175.830 177.300 -0.342 0.000 1.686 90 P CA -0.556 62.384 63.100 -0.267 0.000 0.873 90 P CB -1.442 30.152 31.700 -0.177 0.000 1.828 91 K N 0.186 120.363 120.400 -0.371 0.000 2.911 91 K HA -0.059 4.110 4.320 -0.251 0.000 0.239 91 K C -0.048 176.275 176.600 -0.461 0.000 1.090 91 K CA -2.032 54.054 56.287 -0.334 0.000 1.225 91 K CB -1.188 31.142 32.500 -0.284 0.000 1.087 91 K HN -0.199 7.718 8.250 -0.361 0.116 0.464 92 D N -0.452 119.544 120.400 -0.673 0.000 2.157 92 D HA -0.262 3.808 4.640 -0.951 0.000 0.197 92 D C 0.573 176.418 176.300 -0.758 0.000 0.995 92 D CA 3.060 56.454 54.000 -1.010 0.000 0.860 92 D CB 0.263 40.139 40.800 -1.540 0.000 1.016 92 D HN -0.749 7.093 8.370 -0.644 0.142 0.452 93 F N -6.299 113.550 119.950 -0.168 0.000 2.016 93 F HA 0.171 4.633 4.527 -0.109 0.000 0.227 93 F C -0.580 175.169 175.800 -0.085 0.000 1.302 93 F CA -0.526 57.405 58.000 -0.114 0.000 1.130 93 F CB 0.391 39.330 39.000 -0.101 0.000 2.128 93 F HN -0.486 7.350 8.300 -0.773 0.000 0.106 94 E N 0.257 120.754 120.200 0.495 0.000 2.044 94 E HA -0.016 4.409 4.350 0.125 0.000 0.209 94 E C -0.034 176.686 176.600 0.198 0.000 0.917 94 E CA 0.424 56.957 56.400 0.222 0.000 0.963 94 E CB 0.282 30.045 29.700 0.104 0.000 0.919 94 E HN 0.027 8.800 8.360 0.690 0.000 0.528 95 T N -0.253 114.429 114.554 0.214 0.000 2.824 95 T HA 0.206 4.595 4.350 0.065 0.000 0.280 95 T C -1.013 173.814 174.700 0.212 0.000 0.995 95 T CA 0.204 62.387 62.100 0.138 0.000 1.009 95 T CB 0.346 69.273 68.868 0.099 0.000 0.955 95 T HN -0.122 8.240 8.240 0.203 0.000 0.452 96 S N 3.835 119.563 115.700 0.047 0.000 4.310 96 S HA 0.051 4.619 4.470 0.164 0.000 0.230 96 S C -0.760 173.721 174.600 -0.199 0.000 1.101 96 S CA -0.147 58.060 58.200 0.012 0.000 1.153 96 S CB 0.365 63.470 63.200 -0.158 0.000 1.962 96 S HN -0.252 8.034 8.310 -0.040 0.000 0.593 97 E N -1.021 119.042 120.200 -0.229 0.000 4.048 97 E HA -0.404 3.826 4.350 -0.199 0.000 0.175 97 E C 0.043 176.548 176.600 -0.158 0.000 1.124 97 E CA 2.250 58.481 56.400 -0.282 0.000 2.528 97 E CB -1.535 27.871 29.700 -0.490 0.000 1.693 97 E HN 0.317 8.548 8.360 -0.215 0.000 0.505 98 Y N -0.251 120.076 120.300 0.046 0.000 2.283 98 Y HA -0.337 4.249 4.550 0.061 0.000 0.285 98 Y C 2.493 178.449 175.900 0.094 0.000 1.176 98 Y CA 2.512 60.650 58.100 0.064 0.000 1.229 98 Y CB -0.602 37.893 38.460 0.058 0.000 0.975 98 Y HN -0.348 7.401 8.280 -0.787 0.059 0.537 99 V N -1.062 118.977 119.914 0.210 0.000 2.283 99 V HA -0.384 3.881 4.120 0.242 0.000 0.243 99 V C 1.955 178.254 176.094 0.341 0.000 1.039 99 V CA 2.964 65.401 62.300 0.228 0.000 1.016 99 V CB -0.715 31.204 31.823 0.160 0.000 0.650 99 V HN -0.496 7.718 8.190 0.135 0.058 0.449 100 R N -0.558 120.071 120.500 0.215 0.000 2.189 100 R HA -0.339 4.334 4.340 0.555 0.000 0.218 100 R C 1.880 178.362 176.300 0.303 0.000 1.074 100 R CA 2.989 59.269 56.100 0.300 0.000 0.991 100 R CB -0.522 29.816 30.300 0.063 0.000 0.883 100 R HN -0.507 7.725 8.270 0.059 0.074 0.457 101 K N -0.735 119.786 120.400 0.202 0.000 2.097 101 K HA -0.353 4.050 4.320 0.138 0.000 0.206 101 K C 1.284 177.989 176.600 0.176 0.000 1.049 101 K CA 2.974 59.361 56.287 0.167 0.000 0.933 101 K CB -0.518 32.080 32.500 0.164 0.000 0.717 101 K HN 0.422 8.549 8.250 0.171 0.225 0.442 102 A N -2.164 120.774 122.820 0.196 0.000 1.968 102 A HA -0.104 4.267 4.320 0.084 0.000 0.217 102 A C 2.093 179.733 177.584 0.093 0.000 1.169 102 A CA 2.559 54.665 52.037 0.116 0.000 0.638 102 A CB -1.014 18.032 19.000 0.076 0.000 0.812 102 A HN -0.659 7.617 8.150 0.234 0.014 0.446 103 W N -1.487 119.853 121.300 0.067 0.000 2.363 103 W HA -0.262 4.567 4.660 0.036 -0.148 0.296 103 W C 2.188 178.704 176.519 -0.004 0.000 1.212 103 W CA 3.963 61.334 57.345 0.043 0.000 1.260 103 W CB -0.409 29.108 29.460 0.094 0.000 1.131 103 W HN -0.677 7.652 8.180 0.486 0.144 0.530 104 L N -1.627 119.730 121.223 0.224 0.000 1.961 104 L HA -0.583 3.815 4.340 0.096 0.000 0.210 104 L C 2.216 179.123 176.870 0.061 0.000 1.072 104 L CA 3.915 58.822 54.840 0.111 0.000 0.749 104 L CB -1.115 40.993 42.059 0.083 0.000 0.889 104 L HN -0.448 7.923 8.230 0.252 0.010 0.432 105 R N -2.406 118.125 120.500 0.053 0.000 2.133 105 R HA -0.469 3.881 4.340 0.016 0.000 0.247 105 R C 2.560 178.856 176.300 -0.006 0.000 1.151 105 R CA 3.398 59.511 56.100 0.021 0.000 0.971 105 R CB -0.661 29.654 30.300 0.025 0.000 0.866 105 R HN -0.776 7.539 8.270 0.074 0.000 0.447 106 D N -1.106 119.278 120.400 -0.026 0.000 2.097 106 D HA -0.207 4.388 4.640 -0.075 0.000 0.195 106 D C 2.743 179.018 176.300 -0.043 0.000 0.989 106 D CA 3.131 57.085 54.000 -0.077 0.000 0.827 106 D CB -0.212 40.467 40.800 -0.202 0.000 0.966 106 D HN -0.118 8.136 8.370 -0.009 0.110 0.456 107 I N 0.787 121.356 120.570 -0.001 0.000 2.208 107 I HA -0.483 3.704 4.170 0.028 0.000 0.245 107 I C 1.669 177.790 176.117 0.007 0.000 1.097 107 I CA 2.585 63.899 61.300 0.024 0.000 1.363 107 I CB -0.182 37.849 38.000 0.051 0.000 1.051 107 I HN -0.306 7.839 8.210 0.022 0.078 0.413 108 A N -2.475 120.340 122.820 -0.008 0.000 2.121 108 A HA -0.138 4.165 4.320 -0.028 0.000 0.218 108 A C -0.672 176.886 177.584 -0.043 0.000 1.154 108 A CA 1.725 53.747 52.037 -0.024 0.000 0.679 108 A CB 0.264 19.253 19.000 -0.019 0.000 0.795 108 A HN -0.475 7.600 8.150 -0.001 0.075 0.458 109 E N -4.232 115.938 120.200 -0.050 0.000 2.777 109 E HA 0.116 4.390 4.350 -0.127 0.000 0.375 109 E C -1.621 174.929 176.600 -0.083 0.000 1.093 109 E CA -1.447 54.900 56.400 -0.087 0.000 0.755 109 E CB 0.016 29.676 29.700 -0.065 0.000 1.595 109 E HN -0.590 7.565 8.360 -0.038 0.183 0.380 110 E N 3.546 123.694 120.200 -0.088 0.000 2.418 110 E HA -0.324 4.092 4.350 -0.057 -0.100 0.261 110 E C -0.045 176.526 176.600 -0.047 0.000 1.070 110 E CA 0.141 56.504 56.400 -0.062 0.000 0.931 110 E CB 0.545 30.221 29.700 -0.040 0.000 0.954 110 E HN 0.297 8.601 8.360 -0.092 0.000 0.439 111 Q N -0.922 118.874 119.800 -0.006 0.000 2.584 111 Q HA -0.343 4.023 4.340 0.044 0.000 0.235 111 Q C -0.408 175.634 176.000 0.070 0.000 1.360 111 Q CA 0.843 56.675 55.803 0.048 0.000 0.626 111 Q CB -0.095 28.700 28.738 0.094 0.000 0.753 111 Q HN 0.419 8.675 8.270 -0.022 0.000 0.316 112 E N 5.539 125.767 120.200 0.046 0.000 2.110 112 E HA -0.462 3.913 4.350 0.042 0.000 0.193 112 E C 1.222 177.867 176.600 0.074 0.000 0.988 112 E CA 3.315 59.743 56.400 0.046 0.000 0.804 112 E CB 0.126 29.840 29.700 0.023 0.000 0.745 112 E HN 0.500 8.878 8.360 0.030 0.000 0.458 113 K N -3.073 117.373 120.400 0.077 0.000 2.209 113 K HA -0.258 4.087 4.320 0.041 0.000 0.204 113 K C 2.119 178.768 176.600 0.081 0.000 1.048 113 K CA 2.163 58.489 56.287 0.064 0.000 0.940 113 K CB -0.608 31.925 32.500 0.054 0.000 0.729 113 K HN 0.191 8.470 8.250 0.072 0.015 0.451 114 Y N -1.103 119.201 120.300 0.006 0.000 2.181 114 Y HA -0.321 4.234 4.550 0.007 0.000 0.288 114 Y C 0.526 176.428 175.900 0.004 0.000 1.146 114 Y CA 2.485 60.589 58.100 0.006 0.000 1.164 114 Y CB 0.269 38.734 38.460 0.008 0.000 0.982 114 Y HN -0.606 7.667 8.280 0.234 0.147 0.515 115 A N -2.083 120.872 122.820 0.225 0.000 1.884 115 A HA 0.072 4.474 4.320 0.136 0.000 0.212 115 A C -1.176 176.436 177.584 0.047 0.000 1.265 115 A CA 0.604 52.723 52.037 0.136 0.000 0.626 115 A CB 1.389 20.470 19.000 0.134 0.000 0.943 115 A HN -0.548 7.740 8.150 0.229 0.000 0.466 116 A N -1.456 121.391 122.820 0.045 0.000 2.511 116 A HA 0.241 4.567 4.320 0.010 0.000 0.292 116 A C -2.764 174.834 177.584 0.024 0.000 1.045 116 A CA 0.156 52.207 52.037 0.022 0.000 0.870 116 A CB 1.294 20.305 19.000 0.018 0.000 1.361 116 A HN -0.067 8.121 8.150 0.062 0.000 0.396 117 E N 1.655 121.867 120.200 0.019 0.000 2.343 117 E HA 0.000 4.365 4.350 0.025 0.000 0.269 117 E C -0.929 175.681 176.600 0.016 0.000 1.047 117 E CA -0.416 55.996 56.400 0.020 0.000 0.874 117 E CB 0.653 30.364 29.700 0.019 0.000 1.033 117 E HN 0.174 8.542 8.360 0.013 0.000 0.409 118 R N 1.272 121.783 120.500 0.018 0.000 2.950 118 R HA 0.169 4.518 4.340 0.014 0.000 0.253 118 R C -1.057 175.254 176.300 0.019 0.000 1.168 118 R CA -0.927 55.184 56.100 0.017 0.000 1.014 118 R CB 1.223 31.533 30.300 0.017 0.000 1.228 118 R HN 0.175 8.458 8.270 0.021 0.000 0.487 119 D N 0.000 120.411 120.400 0.019 0.000 6.856 119 D HA 0.000 4.651 4.640 0.019 0.000 0.175 119 D CA 0.000 54.013 54.000 0.021 0.000 0.868 119 D CB 0.000 40.818 40.800 0.029 0.000 0.688 119 D HN 0.000 8.380 8.370 0.017 0.000 0.683