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 2kcd_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTLELQLKHY ITNLFNLPRD EKWECESIEE VADDILPDQY VRLGPLSNKI DATA SEQUENCE LQTNTYYSDT LHKSNIYPFI LYYQKQLIAI GFIDENHDMD FLYLHNTVMP DATA SEQUENCE LLDQRYLLTG GQLEHHHHHH 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 4.434 4.480 -0.076 0.000 0.227 1 M C 0.000 176.241 176.300 -0.099 0.000 1.140 1 M CA 0.000 55.253 55.300 -0.078 0.000 0.988 1 M CB 0.000 32.561 32.600 -0.065 0.000 1.302 2 T N 3.535 118.021 114.554 -0.114 0.000 2.916 2 T HA 0.020 4.303 4.350 -0.113 0.000 0.303 2 T C 1.262 175.872 174.700 -0.151 0.000 1.025 2 T CA -0.200 61.823 62.100 -0.128 0.000 1.142 2 T CB 0.932 69.717 68.868 -0.138 0.000 0.947 2 T HN -0.473 7.700 8.240 -0.112 0.000 0.544 3 L N 6.433 127.567 121.223 -0.147 0.000 2.046 3 L HA -0.281 4.122 4.340 -0.171 -0.166 0.208 3 L C 2.501 179.277 176.870 -0.156 0.000 1.077 3 L CA 2.946 57.688 54.840 -0.164 0.000 0.747 3 L CB -0.024 41.926 42.059 -0.181 0.000 0.896 3 L HN 0.501 8.651 8.230 -0.134 0.000 0.432 4 E N -0.044 120.065 120.200 -0.151 0.000 2.106 4 E HA -0.233 4.040 4.350 -0.129 0.000 0.192 4 E C 2.193 178.643 176.600 -0.251 0.000 0.984 4 E CA 2.718 59.018 56.400 -0.167 0.000 0.806 4 E CB -0.160 29.448 29.700 -0.153 0.000 0.750 4 E HN 0.095 8.370 8.360 -0.141 0.000 0.458 5 L N -1.017 120.034 121.223 -0.285 0.000 2.046 5 L HA -0.338 3.698 4.340 -0.508 0.000 0.208 5 L C 1.490 178.046 176.870 -0.525 0.000 1.077 5 L CA 2.820 57.387 54.840 -0.455 0.000 0.747 5 L CB -0.313 41.501 42.059 -0.409 0.000 0.896 5 L HN -0.192 7.887 8.230 -0.235 0.010 0.432 6 Q N -1.787 117.832 119.800 -0.301 0.000 2.124 6 Q HA -0.357 3.898 4.340 -0.141 0.000 0.202 6 Q C 2.666 178.633 176.000 -0.055 0.000 0.977 6 Q CA 2.995 58.704 55.803 -0.157 0.000 0.850 6 Q CB -0.034 28.642 28.738 -0.102 0.000 0.901 6 Q HN -0.436 7.686 8.270 -0.246 0.000 0.429 7 L N 0.850 122.020 121.223 -0.088 0.000 2.046 7 L HA -0.302 4.070 4.340 0.053 0.000 0.208 7 L C 1.281 178.182 176.870 0.051 0.000 1.077 7 L CA 3.343 58.185 54.840 0.003 0.000 0.747 7 L CB -0.373 41.669 42.059 -0.029 0.000 0.896 7 L HN -0.169 7.880 8.230 -0.143 0.096 0.432 8 K N -1.215 119.122 120.400 -0.106 0.000 2.025 8 K HA -0.428 3.891 4.320 -0.002 0.000 0.207 8 K C 2.113 178.770 176.600 0.095 0.000 1.049 8 K CA 3.649 59.853 56.287 -0.138 0.000 0.933 8 K CB -0.224 31.978 32.500 -0.497 0.000 0.714 8 K HN -0.309 7.808 8.250 -0.222 0.000 0.438 9 H N -0.090 118.947 119.070 -0.054 0.000 2.389 9 H HA -0.144 4.384 4.556 -0.046 0.000 0.299 9 H C 2.582 177.930 175.328 0.033 0.000 1.081 9 H CA 2.373 58.408 56.048 -0.022 0.000 1.345 9 H CB 0.558 30.303 29.762 -0.029 0.000 1.393 9 H HN -0.237 7.980 8.280 -0.105 0.000 0.520 10 Y N 1.284 121.642 120.300 0.098 0.000 2.145 10 Y HA -0.369 4.206 4.550 0.042 0.000 0.286 10 Y C 1.398 177.308 175.900 0.016 0.000 1.145 10 Y CA 3.957 62.083 58.100 0.043 0.000 1.148 10 Y CB -0.227 38.249 38.460 0.027 0.000 0.981 10 Y HN 0.367 8.711 8.280 0.294 0.113 0.507 11 I N -2.253 118.388 120.570 0.119 0.000 2.226 11 I HA -0.603 3.447 4.170 -0.200 0.000 0.245 11 I C 1.731 177.876 176.117 0.045 0.000 1.100 11 I CA 4.029 65.319 61.300 -0.016 0.000 1.374 11 I CB -0.106 37.937 38.000 0.071 0.000 1.057 11 I HN 0.026 8.395 8.210 0.265 0.000 0.413 12 T N -0.023 114.612 114.554 0.135 0.000 2.777 12 T HA -0.341 4.115 4.350 0.176 0.000 0.266 12 T C 2.204 176.914 174.700 0.017 0.000 1.040 12 T CA 4.205 66.384 62.100 0.131 0.000 1.141 12 T CB -0.593 68.359 68.868 0.141 0.000 0.868 12 T HN 0.028 8.380 8.240 0.187 0.000 0.444 13 N N 1.240 119.902 118.700 -0.064 0.000 2.188 13 N HA -0.222 4.464 4.740 -0.090 0.000 0.184 13 N C 1.690 177.072 175.510 -0.212 0.000 1.018 13 N CA 2.451 55.424 53.050 -0.129 0.000 0.858 13 N CB -0.451 37.950 38.487 -0.143 0.000 0.989 13 N HN -0.089 8.157 8.380 -0.045 0.107 0.426 14 L N -1.506 119.514 121.223 -0.339 0.000 2.017 14 L HA -0.225 3.831 4.340 -0.475 0.000 0.208 14 L C 1.126 177.690 176.870 -0.509 0.000 1.073 14 L CA 2.925 57.470 54.840 -0.492 0.000 0.745 14 L CB -0.089 41.598 42.059 -0.619 0.000 0.894 14 L HN -0.238 7.683 8.230 -0.359 0.094 0.432 15 F N -6.210 113.649 119.950 -0.152 0.000 2.695 15 F HA 0.104 4.583 4.527 -0.080 0.000 0.303 15 F C -0.611 175.145 175.800 -0.074 0.000 1.091 15 F CA 0.208 58.149 58.000 -0.098 0.000 1.300 15 F CB 0.532 39.469 39.000 -0.105 0.000 1.071 15 F HN -0.606 7.730 8.300 0.060 0.000 0.578 16 N N -0.896 117.828 118.700 0.040 0.000 2.740 16 N HA -0.406 4.348 4.740 -0.012 -0.022 0.248 16 N C -1.257 174.283 175.510 0.050 0.000 1.062 16 N CA 0.987 54.048 53.050 0.017 0.000 0.704 16 N CB -1.428 37.057 38.487 -0.002 0.000 0.968 16 N HN 0.032 8.144 8.380 -0.019 0.256 0.547 17 L N -0.623 120.650 121.223 0.082 0.000 2.375 17 L HA 0.247 4.623 4.340 0.060 0.000 0.271 17 L C -2.251 174.666 176.870 0.079 0.000 1.107 17 L CA -2.019 52.869 54.840 0.081 0.000 0.806 17 L CB -0.065 42.049 42.059 0.090 0.000 1.146 17 L HN -0.147 8.037 8.230 0.103 0.108 0.447 18 P HA -0.074 4.358 4.420 0.021 0.000 0.259 18 P C -0.939 176.401 177.300 0.066 0.000 1.163 18 P CA 0.587 63.718 63.100 0.052 0.000 0.760 18 P CB 0.666 32.400 31.700 0.056 0.000 0.762 19 R N 1.076 121.576 120.500 -0.000 0.000 2.280 19 R HA -0.133 4.198 4.340 -0.016 0.000 0.195 19 R C -0.347 175.913 176.300 -0.068 0.000 0.935 19 R CA 1.005 57.077 56.100 -0.048 0.000 1.033 19 R CB 0.414 30.629 30.300 -0.143 0.000 0.964 19 R HN 0.120 8.376 8.270 -0.023 0.000 0.489 20 D N -4.035 116.340 120.400 -0.040 0.000 2.340 20 D HA -0.036 4.567 4.640 -0.062 0.000 0.220 20 D C -0.477 175.806 176.300 -0.028 0.000 1.039 20 D CA -0.301 53.673 54.000 -0.043 0.000 0.866 20 D CB -0.859 39.923 40.800 -0.030 0.000 0.913 20 D HN -0.195 8.114 8.370 -0.022 0.048 0.523 21 E N 0.625 120.827 120.200 0.004 0.000 2.115 21 E HA 0.101 4.474 4.350 0.040 0.000 0.282 21 E C -1.335 175.263 176.600 -0.004 0.000 0.987 21 E CA -1.115 55.322 56.400 0.060 0.000 0.797 21 E CB 0.442 30.241 29.700 0.164 0.000 1.086 21 E HN -0.644 7.642 8.360 0.018 0.085 0.397 22 K N 5.239 125.615 120.400 -0.039 0.000 2.218 22 K HA -0.028 4.041 4.320 -0.417 0.000 0.276 22 K C -0.709 175.945 176.600 0.090 0.000 1.022 22 K CA 0.240 56.436 56.287 -0.152 0.000 0.946 22 K CB 0.854 33.295 32.500 -0.098 0.000 1.000 22 K HN 0.228 8.474 8.250 -0.007 0.000 0.468 23 W N 0.499 121.759 121.300 -0.067 0.000 2.492 23 W HA 0.181 4.762 4.660 -0.131 0.000 0.373 23 W C -0.555 175.893 176.519 -0.119 0.000 1.323 23 W CA -2.550 54.738 57.345 -0.094 0.000 1.406 23 W CB 1.044 30.486 29.460 -0.030 0.000 1.398 23 W HN -0.185 7.788 8.180 -0.345 0.000 0.671 24 E N 0.491 120.660 120.200 -0.052 0.000 2.113 24 E HA 0.312 4.644 4.350 -0.031 0.000 0.273 24 E C -0.433 176.176 176.600 0.016 0.000 0.924 24 E CA -1.241 55.035 56.400 -0.206 0.000 0.764 24 E CB 1.658 30.926 29.700 -0.720 0.000 1.104 24 E HN -0.097 8.141 8.360 -0.203 0.000 0.406 25 C N 5.573 124.988 119.300 0.192 0.000 2.527 25 C HA 0.051 4.521 4.460 0.016 0.000 0.396 25 C C -0.409 174.654 174.990 0.123 0.000 1.289 25 C CA -0.023 59.086 59.018 0.152 0.000 2.047 25 C CB 0.747 28.620 27.740 0.223 0.000 2.568 25 C HN 0.791 9.121 8.230 0.166 0.000 0.573 26 E N 4.872 125.102 120.200 0.050 0.000 2.216 26 E HA 0.193 4.618 4.350 0.126 0.000 0.260 26 E C -1.935 174.684 176.600 0.032 0.000 0.880 26 E CA -1.148 55.311 56.400 0.098 0.000 0.765 26 E CB 2.736 32.522 29.700 0.144 0.000 1.174 26 E HN 0.230 8.642 8.360 -0.133 -0.132 0.417 27 S N 6.029 121.762 115.700 0.056 0.000 2.422 27 S HA 0.214 4.740 4.470 0.093 0.000 0.298 27 S C -0.776 173.849 174.600 0.042 0.000 1.118 27 S CA -0.028 58.216 58.200 0.073 0.000 1.083 27 S CB 0.227 63.485 63.200 0.098 0.000 0.971 27 S HN 0.369 8.718 8.310 0.066 0.000 0.478 28 I N 6.497 127.081 120.570 0.023 0.000 2.827 28 I HA 0.367 4.536 4.170 -0.002 0.000 0.298 28 I C -2.342 173.757 176.117 -0.029 0.000 1.235 28 I CA -1.252 60.043 61.300 -0.008 0.000 1.021 28 I CB 3.896 41.880 38.000 -0.027 0.000 1.259 28 I HN -0.115 8.115 8.210 0.033 0.000 0.427 29 E N 5.998 126.178 120.200 -0.033 0.000 2.200 29 E HA 0.061 4.372 4.350 -0.064 0.000 0.283 29 E C -1.280 175.289 176.600 -0.053 0.000 1.015 29 E CA 0.117 56.489 56.400 -0.045 0.000 0.819 29 E CB 0.742 30.425 29.700 -0.027 0.000 1.081 29 E HN 0.130 8.476 8.360 -0.024 0.000 0.397 30 E N 4.268 124.429 120.200 -0.065 0.000 2.393 30 E HA 0.367 4.680 4.350 -0.062 0.000 0.273 30 E C -1.907 174.659 176.600 -0.056 0.000 0.918 30 E CA -2.282 54.076 56.400 -0.069 0.000 0.773 30 E CB 4.119 33.758 29.700 -0.102 0.000 1.275 30 E HN -0.022 8.295 8.360 -0.073 0.000 0.451 31 V N 1.637 121.521 119.914 -0.050 0.000 2.498 31 V HA 0.152 4.460 4.120 -0.034 -0.208 0.279 31 V C 1.073 177.151 176.094 -0.027 0.000 1.048 31 V CA -0.204 62.074 62.300 -0.037 0.000 0.967 31 V CB 0.383 32.186 31.823 -0.034 0.000 0.988 31 V HN 0.692 8.849 8.190 -0.055 0.000 0.473 32 A N 8.797 131.612 122.820 -0.008 0.000 1.908 32 A HA -0.436 3.918 4.320 0.057 0.000 0.218 32 A C 1.720 179.331 177.584 0.044 0.000 1.181 32 A CA 3.682 55.743 52.037 0.039 0.000 0.627 32 A CB -0.298 18.734 19.000 0.054 0.000 0.818 32 A HN 0.268 8.408 8.150 -0.018 0.000 0.445 33 D N -2.091 118.316 120.400 0.011 0.000 2.144 33 D HA -0.284 4.373 4.640 0.029 0.000 0.200 33 D C 0.879 177.186 176.300 0.012 0.000 0.978 33 D CA 2.535 56.542 54.000 0.011 0.000 0.833 33 D CB -0.333 40.458 40.800 -0.014 0.000 0.961 33 D HN -0.544 7.814 8.370 -0.009 0.007 0.470 34 D N -1.557 118.838 120.400 -0.009 0.000 2.117 34 D HA -0.152 4.480 4.640 -0.013 0.000 0.197 34 D C 1.515 177.799 176.300 -0.027 0.000 0.987 34 D CA 2.567 56.554 54.000 -0.021 0.000 0.829 34 D CB -0.058 40.718 40.800 -0.040 0.000 0.961 34 D HN 0.018 8.294 8.370 -0.016 0.084 0.460 35 I N -2.257 118.290 120.570 -0.039 0.000 2.490 35 I HA -0.159 3.946 4.170 -0.109 0.000 0.234 35 I C 0.328 176.466 176.117 0.035 0.000 1.066 35 I CA 1.338 62.592 61.300 -0.078 0.000 1.405 35 I CB 1.070 38.952 38.000 -0.197 0.000 1.191 35 I HN -0.541 7.650 8.210 -0.032 0.000 0.433 36 L N -1.366 119.931 121.223 0.124 0.000 2.506 36 L HA -0.037 4.514 4.340 0.352 0.000 0.281 36 L C -1.753 175.245 176.870 0.212 0.000 1.228 36 L CA -1.254 53.750 54.840 0.273 0.000 0.850 36 L CB -1.276 41.009 42.059 0.377 0.000 1.110 36 L HN -0.505 7.786 8.230 0.101 0.000 0.496 37 P HA 0.066 4.568 4.420 0.138 0.000 0.272 37 P C -0.448 176.931 177.300 0.131 0.000 1.230 37 P CA -0.752 62.453 63.100 0.174 0.000 0.788 37 P CB 0.824 32.643 31.700 0.197 0.000 0.949 38 D N -0.221 120.228 120.400 0.081 0.000 2.310 38 D HA -0.246 4.404 4.640 0.017 0.000 0.212 38 D C 0.907 177.225 176.300 0.029 0.000 0.965 38 D CA 2.334 56.355 54.000 0.036 0.000 0.879 38 D CB -0.661 40.152 40.800 0.022 0.000 0.921 38 D HN 0.324 8.742 8.370 0.079 0.000 0.510 39 Q N -2.385 117.453 119.800 0.064 0.000 2.084 39 Q HA -0.221 4.139 4.340 0.032 0.000 0.202 39 Q C 1.548 177.585 176.000 0.061 0.000 0.978 39 Q CA 2.356 58.193 55.803 0.056 0.000 0.844 39 Q CB -0.187 28.596 28.738 0.076 0.000 0.898 39 Q HN -0.011 8.258 8.270 0.088 0.054 0.426 40 Y N -2.638 117.632 120.300 -0.050 0.000 2.462 40 Y HA 0.035 4.522 4.550 -0.104 0.000 0.261 40 Y C -1.070 174.795 175.900 -0.059 0.000 1.146 40 Y CA 0.684 58.728 58.100 -0.094 0.000 1.283 40 Y CB 1.466 39.817 38.460 -0.181 0.000 1.090 40 Y HN -0.707 7.674 8.280 0.182 0.008 0.526 41 V N -2.008 117.781 119.914 -0.209 0.000 2.778 41 V HA 0.133 3.990 4.120 -0.438 0.000 0.356 41 V C -0.392 175.616 176.094 -0.143 0.000 1.283 41 V CA -2.141 60.001 62.300 -0.263 0.000 1.247 41 V CB -1.174 30.570 31.823 -0.132 0.000 1.408 41 V HN -0.750 7.227 8.190 -0.040 0.190 0.620 42 R N 1.728 122.153 120.500 -0.125 0.000 2.081 42 R HA -0.212 4.108 4.340 -0.051 -0.011 0.235 42 R C 0.109 176.360 176.300 -0.082 0.000 1.131 42 R CA 2.944 58.999 56.100 -0.075 0.000 0.960 42 R CB 0.207 30.473 30.300 -0.057 0.000 0.856 42 R HN 0.126 8.249 8.270 -0.149 0.057 0.436 43 L N -6.759 114.399 121.223 -0.109 0.000 3.826 43 L HA 0.276 4.567 4.340 -0.082 0.000 0.362 43 L C -0.746 176.051 176.870 -0.121 0.000 1.235 43 L CA -0.837 53.946 54.840 -0.094 0.000 1.207 43 L CB 0.922 42.940 42.059 -0.069 0.000 1.518 43 L HN -0.538 7.608 8.230 -0.139 0.000 0.628 44 G N 1.199 109.892 108.800 -0.179 0.000 2.732 44 G HA2 -0.002 3.857 3.960 -0.169 0.000 0.244 44 G HA3 -0.002 3.768 3.960 -0.316 0.000 0.244 44 G C -0.110 174.691 174.900 -0.165 0.000 1.226 44 G CA -0.834 44.140 45.100 -0.210 0.000 0.860 44 G HN -0.279 7.886 8.290 -0.209 0.000 0.583 45 P HA -0.140 4.218 4.420 -0.103 0.000 0.226 45 P C 0.417 177.635 177.300 -0.137 0.000 1.153 45 P CA 1.279 64.306 63.100 -0.121 0.000 0.777 45 P CB 0.184 31.821 31.700 -0.106 0.000 0.794 46 L N -3.405 117.723 121.223 -0.158 0.000 2.675 46 L HA 0.015 4.274 4.340 -0.135 0.000 0.239 46 L C 1.240 178.043 176.870 -0.112 0.000 1.151 46 L CA -0.211 54.550 54.840 -0.133 0.000 0.905 46 L CB -1.519 40.475 42.059 -0.108 0.000 1.057 46 L HN -0.103 7.961 8.230 -0.193 0.050 0.435 47 S N 3.294 118.925 115.700 -0.115 0.000 2.563 47 S HA -0.295 4.121 4.470 -0.091 0.000 0.236 47 S C 0.750 175.310 174.600 -0.066 0.000 1.085 47 S CA 2.605 60.752 58.200 -0.088 0.000 1.341 47 S CB -0.613 62.540 63.200 -0.078 0.000 1.186 47 S HN -0.424 7.675 8.310 -0.125 0.136 0.408 48 N N 0.084 118.747 118.700 -0.061 0.000 2.714 48 N HA 0.029 4.743 4.740 -0.043 0.000 0.298 48 N C -1.823 173.654 175.510 -0.055 0.000 1.298 48 N CA -0.401 52.620 53.050 -0.049 0.000 1.007 48 N CB -0.302 38.161 38.487 -0.040 0.000 1.318 48 N HN 0.149 8.491 8.380 -0.065 0.000 0.516 49 K N -0.149 120.209 120.400 -0.070 0.000 2.130 49 K HA 0.116 4.387 4.320 -0.081 0.000 0.268 49 K C -1.250 175.316 176.600 -0.058 0.000 0.983 49 K CA -1.120 55.114 56.287 -0.088 0.000 0.893 49 K CB 1.725 34.133 32.500 -0.153 0.000 1.066 49 K HN -0.863 7.264 8.250 -0.071 0.080 0.450 50 I N 3.457 124.007 120.570 -0.033 0.000 2.291 50 I HA 0.069 4.359 4.170 -0.023 -0.133 0.292 50 I C -0.294 175.834 176.117 0.019 0.000 1.064 50 I CA -0.769 60.527 61.300 -0.008 0.000 1.269 50 I CB -0.558 37.447 38.000 0.009 0.000 1.418 50 I HN 0.337 8.530 8.210 -0.028 0.000 0.485 51 L N 8.067 129.282 121.223 -0.013 0.000 2.309 51 L HA 0.305 4.685 4.340 0.066 0.000 0.282 51 L C -0.809 175.973 176.870 -0.148 0.000 1.036 51 L CA -1.299 53.526 54.840 -0.024 0.000 0.806 51 L CB 1.922 43.976 42.059 -0.009 0.000 1.220 51 L HN 0.447 8.660 8.230 -0.028 0.000 0.429 52 Q N 3.071 122.666 119.800 -0.342 0.000 2.286 52 Q HA -0.016 4.168 4.340 -0.260 0.000 0.265 52 Q C -0.736 174.864 176.000 -0.666 0.000 1.080 52 Q CA 0.756 56.234 55.803 -0.540 0.000 0.906 52 Q CB 0.430 28.717 28.738 -0.751 0.000 1.227 52 Q HN 0.074 8.150 8.270 -0.322 0.000 0.409 53 T N 6.419 120.857 114.554 -0.194 0.000 2.758 53 T HA 0.485 5.154 4.350 0.155 -0.225 0.285 53 T C -1.481 173.320 174.700 0.169 0.000 0.981 53 T CA -1.902 60.228 62.100 0.051 0.000 0.965 53 T CB 1.466 70.331 68.868 -0.006 0.000 0.927 53 T HN -0.225 7.933 8.240 -0.137 0.000 0.448 54 N N 9.507 128.411 118.700 0.340 0.000 2.589 54 N HA 0.466 5.423 4.740 0.035 -0.196 0.232 54 N C -0.796 174.593 175.510 -0.201 0.000 1.015 54 N CA -1.590 51.506 53.050 0.077 0.000 0.931 54 N CB 1.091 39.654 38.487 0.127 0.000 1.150 54 N HN 0.408 9.102 8.380 0.523 0.000 0.512 55 T N 9.536 124.002 114.554 -0.145 0.000 2.806 55 T HA 0.368 5.013 4.350 0.195 -0.178 0.290 55 T C -0.713 173.897 174.700 -0.150 0.000 0.966 55 T CA 0.640 62.735 62.100 -0.008 0.000 1.060 55 T CB 0.792 69.733 68.868 0.121 0.000 0.927 55 T HN -0.304 7.895 8.240 -0.069 0.000 0.485 56 Y N 5.830 126.360 120.300 0.382 0.000 2.360 56 Y HA 0.522 5.510 4.550 0.341 -0.233 0.337 56 Y C -0.988 175.092 175.900 0.301 0.000 1.039 56 Y CA -2.029 56.283 58.100 0.354 0.000 1.109 56 Y CB 2.431 41.157 38.460 0.442 0.000 1.201 56 Y HN -0.048 8.508 8.280 0.460 0.000 0.458 57 Y N -3.512 116.933 120.300 0.242 0.000 2.386 57 Y HA 0.505 5.044 4.550 -0.018 0.000 0.334 57 Y C -2.148 173.779 175.900 0.044 0.000 1.002 57 Y CA -2.184 55.968 58.100 0.086 0.000 1.068 57 Y CB 2.339 40.879 38.460 0.134 0.000 1.203 57 Y HN -0.207 8.088 8.280 0.025 0.000 0.443 58 S N 2.632 118.247 115.700 -0.141 0.000 2.732 58 S HA 0.222 4.630 4.470 -0.103 0.000 0.293 58 S C -0.004 174.563 174.600 -0.055 0.000 1.159 58 S CA -2.652 55.468 58.200 -0.133 0.000 0.847 58 S CB 2.693 65.789 63.200 -0.172 0.000 1.169 58 S HN -0.199 8.001 8.310 -0.184 0.000 0.501 59 D N 1.332 121.725 120.400 -0.012 0.000 2.117 59 D HA -0.250 4.425 4.640 0.059 0.000 0.197 59 D C 1.999 178.286 176.300 -0.021 0.000 0.987 59 D CA 4.025 58.038 54.000 0.020 0.000 0.829 59 D CB -0.147 40.669 40.800 0.027 0.000 0.961 59 D HN 0.635 9.009 8.370 0.007 0.000 0.460 60 T N 0.383 114.890 114.554 -0.078 0.000 2.737 60 T HA -0.336 3.961 4.350 -0.088 0.000 0.265 60 T C 1.695 176.240 174.700 -0.259 0.000 1.038 60 T CA 3.577 65.598 62.100 -0.130 0.000 1.144 60 T CB -0.043 68.772 68.868 -0.089 0.000 0.866 60 T HN -0.671 7.535 8.240 -0.057 0.000 0.434 61 L N 1.092 122.078 121.223 -0.395 0.000 2.046 61 L HA -0.366 3.642 4.340 -0.554 0.000 0.208 61 L C 2.134 178.780 176.870 -0.373 0.000 1.077 61 L CA 3.420 57.965 54.840 -0.492 0.000 0.747 61 L CB -0.800 40.890 42.059 -0.615 0.000 0.896 61 L HN -0.598 7.364 8.230 -0.447 0.000 0.432 62 H N -0.478 118.418 119.070 -0.291 0.000 2.357 62 H HA -0.337 4.044 4.556 -0.290 0.000 0.301 62 H C 2.247 177.464 175.328 -0.185 0.000 1.082 62 H CA 3.641 59.563 56.048 -0.210 0.000 1.342 62 H CB 0.277 30.000 29.762 -0.065 0.000 1.389 62 H HN 0.327 8.459 8.280 -0.066 0.109 0.511 63 K N -1.170 119.137 120.400 -0.155 0.000 2.057 63 K HA -0.241 3.980 4.320 -0.164 0.000 0.206 63 K C 1.992 178.446 176.600 -0.242 0.000 1.050 63 K CA 2.420 58.605 56.287 -0.169 0.000 0.935 63 K CB 0.051 32.503 32.500 -0.079 0.000 0.715 63 K HN -0.166 8.049 8.250 -0.059 0.000 0.439 64 S N -3.018 112.503 115.700 -0.299 0.000 2.603 64 S HA -0.030 4.277 4.470 -0.272 0.000 0.220 64 S C -1.022 173.347 174.600 -0.385 0.000 0.967 64 S CA 1.404 59.388 58.200 -0.360 0.000 0.920 64 S CB 0.357 63.236 63.200 -0.535 0.000 0.773 64 S HN -0.289 7.840 8.310 -0.301 0.000 0.529 65 N N -1.230 117.214 118.700 -0.426 0.000 2.758 65 N HA -0.405 3.998 4.740 -0.561 0.000 0.248 65 N C -2.078 173.142 175.510 -0.484 0.000 1.076 65 N CA 1.203 53.990 53.050 -0.439 0.000 0.696 65 N CB -1.121 37.229 38.487 -0.229 0.000 0.979 65 N HN -0.777 7.124 8.380 -0.443 0.213 0.550 66 I N -2.381 117.823 120.570 -0.610 0.000 2.404 66 I HA 0.310 4.566 4.170 -0.218 -0.218 0.293 66 I C -1.082 174.718 176.117 -0.529 0.000 0.992 66 I CA -0.922 60.115 61.300 -0.438 0.000 1.149 66 I CB 1.923 39.654 38.000 -0.447 0.000 1.315 66 I HN -0.111 7.615 8.210 -0.631 0.105 0.446 67 Y N 5.291 125.642 120.300 0.086 0.000 2.842 67 Y HA 0.498 5.125 4.550 0.128 0.000 0.334 67 Y C -1.856 174.232 175.900 0.313 0.000 1.019 67 Y CA -3.064 55.135 58.100 0.164 0.000 1.258 67 Y CB 0.763 39.315 38.460 0.152 0.000 1.106 67 Y HN 0.038 8.414 8.280 0.160 0.000 0.545 68 P HA 0.264 4.886 4.420 0.336 0.000 0.284 68 P C -1.723 175.906 177.300 0.549 0.000 1.253 68 P CA -0.780 62.548 63.100 0.381 0.000 0.800 68 P CB 0.905 32.754 31.700 0.247 0.000 0.961 69 F N -3.077 117.102 119.950 0.380 0.000 2.668 69 F HA 0.812 5.779 4.527 0.383 -0.210 0.309 69 F C -2.810 173.199 175.800 0.348 0.000 1.117 69 F CA -1.812 56.391 58.000 0.338 0.000 0.951 69 F CB 3.563 42.681 39.000 0.196 0.000 1.323 69 F HN 0.071 8.194 8.300 -0.296 0.000 0.451 70 I N -0.584 120.315 120.570 0.549 0.000 2.465 70 I HA 0.261 4.613 4.170 0.303 0.000 0.291 70 I C -1.489 174.987 176.117 0.598 0.000 1.014 70 I CA -1.226 60.350 61.300 0.461 0.000 1.093 70 I CB 3.305 41.556 38.000 0.418 0.000 1.267 70 I HN -0.186 8.376 8.210 0.586 0.000 0.431 71 L N 6.079 127.612 121.223 0.516 0.000 2.295 71 L HA 0.518 5.168 4.340 0.267 -0.150 0.285 71 L C -1.049 176.081 176.870 0.433 0.000 1.035 71 L CA -1.123 53.954 54.840 0.396 0.000 0.806 71 L CB 0.950 43.214 42.059 0.342 0.000 1.214 71 L HN 0.493 8.982 8.230 0.431 0.000 0.426 72 Y N -0.936 119.482 120.300 0.197 0.000 2.571 72 Y HA 0.759 5.606 4.550 0.178 -0.190 0.341 72 Y C -2.964 173.061 175.900 0.209 0.000 1.076 72 Y CA -2.938 55.267 58.100 0.175 0.000 1.029 72 Y CB 2.545 41.084 38.460 0.130 0.000 1.308 72 Y HN 0.350 8.404 8.280 -0.378 0.000 0.461 73 Y N 0.889 121.263 120.300 0.123 0.000 2.346 73 Y HA 0.257 4.787 4.550 -0.033 0.000 0.332 73 Y C -1.096 174.860 175.900 0.093 0.000 0.985 73 Y CA -1.083 57.040 58.100 0.038 0.000 1.112 73 Y CB 2.429 40.893 38.460 0.006 0.000 1.170 73 Y HN 0.546 8.940 8.280 0.357 0.100 0.447 74 Q N 6.014 125.475 119.800 -0.566 0.000 2.460 74 Q HA -0.336 3.795 4.340 -0.348 0.000 0.311 74 Q C -0.733 175.213 176.000 -0.090 0.000 1.396 74 Q CA 0.811 56.367 55.803 -0.412 0.000 0.838 74 Q CB -2.044 26.349 28.738 -0.575 0.000 1.140 74 Q HN 0.605 8.538 8.270 -0.561 0.000 0.415 75 K N -5.911 114.521 120.400 0.052 0.000 3.150 75 K HA -0.529 3.853 4.320 0.102 0.000 0.267 75 K C -1.765 174.882 176.600 0.078 0.000 1.028 75 K CA 1.032 57.364 56.287 0.074 0.000 0.753 75 K CB -2.074 30.434 32.500 0.014 0.000 1.288 75 K HN 0.478 8.801 8.250 0.122 0.000 0.473 76 Q N -2.806 117.086 119.800 0.154 0.000 2.268 76 Q HA 0.107 4.511 4.340 0.106 0.000 0.266 76 Q C -2.016 174.118 176.000 0.222 0.000 1.006 76 Q CA -1.292 54.600 55.803 0.148 0.000 0.824 76 Q CB 2.944 31.759 28.738 0.127 0.000 1.306 76 Q HN -0.421 7.995 8.270 0.243 0.000 0.424 77 L N 7.199 128.537 121.223 0.192 0.000 2.513 77 L HA -0.158 4.369 4.340 0.312 0.000 0.272 77 L C -0.792 176.237 176.870 0.266 0.000 1.187 77 L CA 1.280 56.270 54.840 0.249 0.000 0.895 77 L CB 0.131 42.291 42.059 0.169 0.000 1.147 77 L HN 0.582 8.894 8.230 0.137 0.000 0.483 78 I N 4.779 125.516 120.570 0.277 0.000 3.194 78 I HA 0.213 4.466 4.170 0.005 -0.080 0.271 78 I C -0.775 175.484 176.117 0.237 0.000 1.150 78 I CA -0.199 61.202 61.300 0.169 0.000 1.440 78 I CB 1.721 39.812 38.000 0.151 0.000 1.276 78 I HN 0.463 8.870 8.210 0.328 0.000 0.457 79 A N -3.742 119.258 122.820 0.302 0.000 2.608 79 A HA 0.704 5.359 4.320 0.277 -0.169 0.292 79 A C -2.724 175.051 177.584 0.319 0.000 1.066 79 A CA -0.666 51.538 52.037 0.279 0.000 0.676 79 A CB 3.495 22.595 19.000 0.166 0.000 1.277 79 A HN -0.560 7.784 8.150 0.323 0.000 0.413 80 I N -2.056 118.680 120.570 0.277 0.000 2.730 80 I HA 0.491 4.707 4.170 0.075 0.000 0.298 80 I C -1.149 174.936 176.117 -0.053 0.000 1.089 80 I CA -1.566 59.807 61.300 0.121 0.000 1.041 80 I CB 4.575 42.668 38.000 0.154 0.000 1.235 80 I HN 0.522 8.907 8.210 0.291 0.000 0.423 81 G N 2.297 110.854 108.800 -0.406 0.000 2.466 81 G HA2 0.620 4.494 3.960 -0.348 0.000 0.291 81 G HA3 0.620 4.064 3.960 -0.840 0.013 0.291 81 G C -3.209 171.262 174.900 -0.715 0.000 1.460 81 G CA 0.626 45.361 45.100 -0.608 0.000 0.791 81 G HN -0.162 7.810 8.290 -0.529 0.000 0.505 82 F N -4.902 114.765 119.950 -0.472 0.000 2.645 82 F HA 0.780 5.332 4.527 -0.180 -0.133 0.310 82 F C -2.705 173.069 175.800 -0.044 0.000 1.102 82 F CA -2.422 55.465 58.000 -0.189 0.000 0.952 82 F CB 3.459 42.430 39.000 -0.049 0.000 1.326 82 F HN -0.114 7.659 8.300 -0.879 0.000 0.456 83 I N 1.000 121.689 120.570 0.198 0.000 2.339 83 I HA 0.546 4.773 4.170 -0.162 -0.153 0.290 83 I C -0.270 175.962 176.117 0.192 0.000 0.994 83 I CA -1.187 60.149 61.300 0.060 0.000 1.191 83 I CB 1.287 39.349 38.000 0.104 0.000 1.343 83 I HN -0.164 8.179 8.210 0.400 0.107 0.458 84 D N 7.199 127.682 120.400 0.139 0.000 2.506 84 D HA 0.187 4.949 4.640 0.202 0.000 0.272 84 D C 0.912 177.282 176.300 0.116 0.000 1.214 84 D CA -2.145 51.980 54.000 0.208 0.000 1.067 84 D CB 0.997 41.997 40.800 0.335 0.000 1.117 84 D HN -0.403 7.967 8.370 -0.000 0.000 0.578 85 E N -1.168 119.087 120.200 0.093 0.000 2.153 85 E HA -0.410 3.972 4.350 0.054 0.000 0.194 85 E C 0.457 177.126 176.600 0.115 0.000 0.988 85 E CA 2.999 59.442 56.400 0.072 0.000 0.811 85 E CB -0.522 29.204 29.700 0.043 0.000 0.746 85 E HN 0.387 8.811 8.360 0.105 0.000 0.466 86 N N -3.269 115.510 118.700 0.131 0.000 2.501 86 N HA -0.180 4.633 4.740 0.121 0.000 0.195 86 N C -0.386 175.242 175.510 0.196 0.000 1.213 86 N CA -0.335 52.797 53.050 0.136 0.000 0.864 86 N CB -0.602 37.956 38.487 0.119 0.000 0.999 86 N HN -0.405 8.100 8.380 0.143 -0.039 0.454 87 H N -3.332 115.779 119.070 0.068 0.000 3.580 87 H HA -0.429 4.175 4.556 0.078 0.000 0.224 87 H C -1.490 173.862 175.328 0.041 0.000 1.047 87 H CA 1.932 58.017 56.048 0.061 0.000 1.204 87 H CB -1.248 28.544 29.762 0.051 0.000 1.193 87 H HN -0.289 7.867 8.280 0.171 0.226 0.319 88 D N -1.039 119.396 120.400 0.060 0.000 2.424 88 D HA -0.075 4.609 4.640 0.073 0.000 0.244 88 D C -0.364 175.849 176.300 -0.145 0.000 1.134 88 D CA 0.864 54.870 54.000 0.010 0.000 0.881 88 D CB 0.667 41.489 40.800 0.036 0.000 1.191 88 D HN -0.438 8.016 8.370 0.101 -0.023 0.445 89 M N 4.016 123.528 119.600 -0.147 0.000 2.120 89 M HA 0.091 4.315 4.480 -0.427 0.000 0.354 89 M C -0.330 175.700 176.300 -0.450 0.000 1.287 89 M CA -1.408 53.694 55.300 -0.330 0.000 1.103 89 M CB 0.094 32.592 32.600 -0.170 0.000 1.623 89 M HN -0.017 8.252 8.290 -0.035 0.000 0.471 90 D N 5.665 125.582 120.400 -0.804 0.000 2.349 90 D HA 0.258 4.691 4.640 -0.345 0.000 0.232 90 D C -1.702 174.160 176.300 -0.731 0.000 1.071 90 D CA -0.791 52.768 54.000 -0.736 0.000 0.832 90 D CB 1.026 41.066 40.800 -1.265 0.000 1.086 90 D HN 0.104 7.890 8.370 -0.973 0.000 0.504 91 F N 3.354 123.200 119.950 -0.174 0.000 2.404 91 F HA 0.256 4.855 4.527 -0.133 -0.152 0.354 91 F C 0.399 176.158 175.800 -0.068 0.000 1.122 91 F CA -0.515 57.412 58.000 -0.123 0.000 1.080 91 F CB 1.168 40.087 39.000 -0.133 0.000 1.131 91 F HN 0.325 8.649 8.300 0.041 0.000 0.471 92 L N 3.681 124.966 121.223 0.103 0.000 2.515 92 L HA 0.102 4.438 4.340 -0.006 0.000 0.223 92 L C -1.375 175.574 176.870 0.131 0.000 1.079 92 L CA 0.273 55.128 54.840 0.026 0.000 0.857 92 L CB 1.123 43.110 42.059 -0.120 0.000 1.050 92 L HN 0.006 8.288 8.230 0.087 0.000 0.476 93 Y N -1.755 118.563 120.300 0.030 0.000 2.298 93 Y HA 0.143 4.696 4.550 0.006 0.000 0.322 93 Y C -3.218 172.716 175.900 0.058 0.000 1.138 93 Y CA -0.688 57.429 58.100 0.027 0.000 1.127 93 Y CB 2.746 41.216 38.460 0.017 0.000 1.178 93 Y HN -1.004 7.408 8.280 0.220 0.000 0.428 94 L N 8.743 129.627 121.223 -0.565 0.000 2.305 94 L HA 0.363 4.501 4.340 -0.336 0.000 0.284 94 L C -2.446 174.087 176.870 -0.563 0.000 1.013 94 L CA -0.602 53.944 54.840 -0.490 0.000 0.819 94 L CB 2.898 44.675 42.059 -0.471 0.000 1.227 94 L HN -0.034 7.868 8.230 -0.547 0.000 0.417 95 H N 7.927 126.730 119.070 -0.445 0.000 3.177 95 H HA 0.262 4.680 4.556 -0.230 0.000 0.314 95 H C -2.234 173.095 175.328 0.002 0.000 1.059 95 H CA -1.581 54.328 56.048 -0.231 0.000 1.515 95 H CB 2.496 32.177 29.762 -0.135 0.000 1.672 95 H HN 0.348 8.541 8.280 -0.145 0.000 0.514 96 N N 4.828 123.742 118.700 0.357 0.000 2.354 96 N HA -0.072 4.772 4.740 0.174 0.000 0.246 96 N C 0.724 176.243 175.510 0.014 0.000 1.285 96 N CA -0.171 52.990 53.050 0.185 0.000 0.925 96 N CB 1.031 39.629 38.487 0.185 0.000 1.174 96 N HN -0.423 8.181 8.380 0.373 0.000 0.478 97 T N 0.876 115.410 114.554 -0.034 0.000 2.746 97 T HA -0.228 4.042 4.350 -0.135 0.000 0.267 97 T C 0.768 175.488 174.700 0.034 0.000 1.039 97 T CA 3.631 65.693 62.100 -0.062 0.000 1.142 97 T CB 0.213 69.035 68.868 -0.077 0.000 0.866 97 T HN 0.179 8.410 8.240 -0.015 0.000 0.444 98 V N -0.619 119.329 119.914 0.057 0.000 2.261 98 V HA -0.121 4.039 4.120 0.067 0.000 0.235 98 V C 0.055 176.233 176.094 0.140 0.000 1.044 98 V CA 1.882 64.228 62.300 0.076 0.000 1.007 98 V CB 0.185 32.030 31.823 0.037 0.000 0.647 98 V HN -0.519 7.691 8.190 0.033 0.000 0.462 99 M N -3.672 116.007 119.600 0.132 0.000 2.446 99 M HA 0.409 4.967 4.480 0.130 0.000 0.294 99 M C -2.697 173.671 176.300 0.114 0.000 1.158 99 M CA -2.739 52.628 55.300 0.113 0.000 0.899 99 M CB 1.466 34.093 32.600 0.045 0.000 1.687 99 M HN -0.585 7.766 8.290 0.102 0.000 0.455 100 P HA 0.129 4.671 4.420 0.079 -0.075 0.275 100 P C -1.659 175.613 177.300 -0.046 0.000 1.227 100 P CA -0.019 63.047 63.100 -0.057 0.000 0.781 100 P CB 0.697 32.204 31.700 -0.321 0.000 0.906 101 L N 0.131 121.329 121.223 -0.043 0.000 2.347 101 L HA 0.103 4.431 4.340 -0.020 0.000 0.196 101 L C 0.201 177.026 176.870 -0.075 0.000 1.072 101 L CA 0.682 55.501 54.840 -0.035 0.000 0.817 101 L CB 0.647 42.708 42.059 0.004 0.000 1.029 101 L HN 0.191 8.390 8.230 -0.051 0.000 0.478 102 L N -0.579 120.567 121.223 -0.129 0.000 2.333 102 L HA 0.172 4.468 4.340 -0.074 0.000 0.280 102 L C -2.071 174.704 176.870 -0.158 0.000 1.004 102 L CA -0.779 53.989 54.840 -0.120 0.000 0.820 102 L CB 1.539 43.521 42.059 -0.129 0.000 1.247 102 L HN -0.552 7.577 8.230 -0.168 0.000 0.416 103 D N 0.680 121.029 120.400 -0.086 0.000 2.319 103 D HA 0.207 4.811 4.640 -0.059 0.000 0.237 103 D C -1.224 175.094 176.300 0.030 0.000 1.353 103 D CA -0.469 53.503 54.000 -0.047 0.000 0.992 103 D CB 0.471 41.236 40.800 -0.059 0.000 1.368 103 D HN 0.254 8.595 8.370 -0.048 0.000 0.564 104 Q N 3.630 123.463 119.800 0.056 0.000 2.341 104 Q HA 0.331 4.728 4.340 0.095 0.000 0.268 104 Q C 0.466 176.486 176.000 0.034 0.000 1.013 104 Q CA -1.141 54.715 55.803 0.087 0.000 0.798 104 Q CB 2.069 30.888 28.738 0.136 0.000 1.253 104 Q HN 0.340 8.642 8.270 0.054 0.000 0.457 105 R N 4.260 124.702 120.500 -0.097 0.000 2.092 105 R HA -0.314 3.955 4.340 -0.118 0.000 0.231 105 R C 1.859 178.023 176.300 -0.226 0.000 1.119 105 R CA 3.777 59.745 56.100 -0.220 0.000 0.970 105 R CB 0.127 30.195 30.300 -0.387 0.000 0.864 105 R HN 0.713 8.911 8.270 -0.120 0.000 0.440 106 Y N -1.279 119.016 120.300 -0.008 0.000 2.128 106 Y HA -0.194 4.351 4.550 -0.009 0.000 0.284 106 Y C 2.774 178.693 175.900 0.032 0.000 1.154 106 Y CA 2.599 60.697 58.100 -0.003 0.000 1.149 106 Y CB -0.896 37.550 38.460 -0.022 0.000 0.976 106 Y HN -0.037 8.022 8.280 -0.343 0.015 0.505 107 L N -2.054 119.281 121.223 0.187 0.000 2.083 107 L HA -0.294 4.157 4.340 0.184 0.000 0.209 107 L C 1.209 178.069 176.870 -0.016 0.000 1.083 107 L CA 2.539 57.454 54.840 0.126 0.000 0.752 107 L CB -0.704 41.414 42.059 0.098 0.000 0.899 107 L HN -0.354 8.000 8.230 0.207 0.000 0.433 108 L N -3.674 117.496 121.223 -0.088 0.000 2.046 108 L HA -0.299 3.747 4.340 -0.490 0.000 0.208 108 L C 1.168 177.920 176.870 -0.198 0.000 1.077 108 L CA 2.769 57.450 54.840 -0.265 0.000 0.747 108 L CB 0.245 42.226 42.059 -0.130 0.000 0.896 108 L HN -0.503 7.625 8.230 -0.024 0.088 0.432 109 T N -8.053 106.516 114.554 0.025 0.000 3.086 109 T HA 0.053 4.546 4.350 0.239 0.000 0.250 109 T C 0.726 175.605 174.700 0.299 0.000 1.074 109 T CA -0.211 61.991 62.100 0.169 0.000 0.988 109 T CB 1.241 70.142 68.868 0.056 0.000 0.988 109 T HN -0.281 7.958 8.240 -0.001 0.000 0.530 110 G N 1.975 110.987 108.800 0.353 0.000 2.846 110 G HA2 -0.310 3.853 3.960 0.389 0.000 0.254 110 G HA3 -0.310 3.834 3.960 0.306 0.000 0.254 110 G C -0.046 174.973 174.900 0.198 0.000 1.017 110 G CA -0.022 45.281 45.100 0.338 0.000 1.188 110 G HN -0.422 7.762 8.290 0.261 0.262 0.518 111 G N 1.308 110.229 108.800 0.203 0.000 2.614 111 G HA2 -0.095 3.982 3.960 0.194 0.000 0.239 111 G HA3 -0.095 3.965 3.960 0.166 0.000 0.239 111 G C -0.377 174.587 174.900 0.106 0.000 1.240 111 G CA -0.357 44.845 45.100 0.170 0.000 0.842 111 G HN -0.312 8.055 8.290 0.224 0.057 0.584 112 Q N 0.373 120.222 119.800 0.082 0.000 2.722 112 Q HA -0.145 4.238 4.340 0.072 0.000 0.214 112 Q C 0.678 176.728 176.000 0.083 0.000 1.109 112 Q CA -0.012 55.839 55.803 0.080 0.000 1.066 112 Q CB 0.424 29.220 28.738 0.096 0.000 1.290 112 Q HN -0.063 8.249 8.270 0.071 0.000 0.620 113 L N -0.697 120.577 121.223 0.084 0.000 2.591 113 L HA -0.027 4.361 4.340 0.080 0.000 0.228 113 L C -1.009 175.932 176.870 0.118 0.000 1.133 113 L CA 1.003 55.895 54.840 0.086 0.000 0.880 113 L CB -0.190 41.908 42.059 0.066 0.000 1.033 113 L HN 0.207 8.485 8.230 0.080 0.000 0.450 114 E N -4.476 115.811 120.200 0.145 0.000 2.451 114 E HA 0.019 4.528 4.350 0.266 0.000 0.295 114 E C -1.646 175.093 176.600 0.232 0.000 0.966 114 E CA -0.416 56.109 56.400 0.208 0.000 0.808 114 E CB 1.241 31.050 29.700 0.182 0.000 1.242 114 E HN -0.657 7.711 8.360 0.134 0.072 0.412 115 H N 3.846 122.965 119.070 0.081 0.000 3.394 115 H HA 0.189 4.801 4.556 0.093 0.000 0.256 115 H C -0.957 174.298 175.328 -0.122 0.000 1.180 115 H CA 0.234 56.281 56.048 -0.002 0.000 1.064 115 H CB 1.318 31.022 29.762 -0.095 0.000 1.854 115 H HN 0.122 8.564 8.280 0.270 0.000 0.731 116 H N 0.010 119.009 119.070 -0.119 0.000 2.357 116 H HA -0.178 4.202 4.556 -0.293 0.000 0.301 116 H C 0.270 175.176 175.328 -0.703 0.000 1.082 116 H CA 2.704 58.588 56.048 -0.273 0.000 1.342 116 H CB 0.541 30.305 29.762 0.004 0.000 1.389 116 H HN 0.144 8.591 8.280 0.277 0.000 0.511 117 H N -3.761 115.225 119.070 -0.140 0.000 2.894 117 H HA 0.213 4.450 4.556 -0.531 0.000 0.367 117 H C -1.379 173.702 175.328 -0.411 0.000 1.144 117 H CA 0.140 56.010 56.048 -0.296 0.000 1.180 117 H CB 2.482 32.260 29.762 0.026 0.000 1.758 117 H HN -0.512 7.822 8.280 0.091 0.000 0.541 118 H N -1.205 117.714 119.070 -0.252 0.000 3.935 118 H HA 0.088 4.149 4.556 -0.824 0.000 0.261 118 H C -0.460 174.605 175.328 -0.438 0.000 1.102 118 H CA 0.278 56.023 56.048 -0.504 0.000 1.176 118 H CB 0.368 29.970 29.762 -0.267 0.000 1.434 118 H HN 0.285 8.078 8.280 -0.813 0.000 0.778 119 H N 0.481 119.531 119.070 -0.034 0.000 2.353 119 H HA -0.226 4.431 4.556 0.169 0.000 0.300 119 H C 0.256 175.642 175.328 0.098 0.000 1.090 119 H CA 1.085 57.193 56.048 0.100 0.000 1.327 119 H CB -0.079 29.732 29.762 0.082 0.000 1.383 119 H HN 0.107 8.296 8.280 -0.152 0.000 0.508 120 H N 0.000 119.111 119.070 0.069 0.000 2.539 120 H HA 0.000 4.576 4.556 0.034 0.000 0.296 120 H CA 0.000 56.043 56.048 -0.008 0.000 1.023 120 H CB 0.000 29.753 29.762 -0.014 0.000 1.292 120 H HN 0.000 8.466 8.280 0.310 0.000 0.496