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 1pk6_1_B DATA FIRST_RESID 92 DATA SEQUENCE TQKIAFSATR TINVPLRRDQ TIRFDHVITN MNNNYEPRSG KFTCKVPGLY DATA SEQUENCE YFTYHASSRG NLcVNLMRGR ERAQKVVTFc DYAYNTFQVT TGGMVLKLEQ DATA SEQUENCE GENVFLQATD KNSLLGMEGA NSIFSGFLLF PD 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 92 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 92 T C 0.000 174.720 174.700 0.033 0.000 1.109 92 T CA 0.000 62.116 62.100 0.026 0.000 1.349 92 T CB 0.000 68.880 68.868 0.019 0.000 0.612 93 Q N 2.767 122.590 119.800 0.038 0.000 2.571 93 Q HA 0.271 4.611 4.340 0.001 0.000 0.222 93 Q C -0.371 175.658 176.000 0.048 0.000 1.167 93 Q CA -0.195 55.639 55.803 0.052 0.000 0.966 93 Q CB 1.173 29.951 28.738 0.066 0.000 1.274 93 Q HN 0.680 8.950 8.270 -0.000 0.000 0.552 94 K N 2.794 123.223 120.400 0.048 0.000 2.219 94 K HA 0.380 4.700 4.320 0.001 0.000 0.280 94 K C -0.182 176.469 176.600 0.085 0.000 1.104 94 K CA 0.042 56.354 56.287 0.042 0.000 0.925 94 K CB 0.343 32.858 32.500 0.025 0.000 1.261 94 K HN 0.348 8.598 8.250 -0.000 0.000 0.445 95 I N 2.497 123.135 120.570 0.114 0.000 2.382 95 I HA 0.476 4.647 4.170 0.001 0.000 0.286 95 I C -0.474 175.770 176.117 0.211 0.000 1.002 95 I CA -0.463 60.967 61.300 0.216 0.000 1.135 95 I CB 1.817 40.028 38.000 0.351 0.000 1.288 95 I HN 0.581 8.791 8.210 -0.000 0.000 0.448 96 A N 6.337 129.289 122.820 0.220 0.000 2.589 96 A HA 0.873 5.193 4.320 0.001 0.000 0.296 96 A C -1.451 176.259 177.584 0.210 0.000 1.062 96 A CA -0.488 51.639 52.037 0.150 0.000 0.686 96 A CB 1.418 20.435 19.000 0.027 0.000 1.282 96 A HN 0.663 8.813 8.150 -0.000 0.000 0.404 97 F N -0.526 119.401 119.950 -0.039 0.000 2.608 97 F HA 0.870 5.397 4.527 0.000 0.000 0.309 97 F C -0.705 174.957 175.800 -0.231 0.000 1.103 97 F CA -0.669 57.268 58.000 -0.105 0.000 0.954 97 F CB 1.728 40.678 39.000 -0.084 0.000 1.267 97 F HN 0.397 8.697 8.300 -0.000 0.000 0.444 98 S N 2.154 117.762 115.700 -0.154 0.000 2.736 98 S HA 0.868 5.339 4.470 0.001 0.000 0.285 98 S C -1.106 173.465 174.600 -0.048 0.000 1.163 98 S CA -0.440 57.634 58.200 -0.210 0.000 1.025 98 S CB 1.391 64.516 63.200 -0.125 0.000 1.030 98 S HN 1.126 9.436 8.310 -0.000 0.000 0.486 99 A N 2.558 125.351 122.820 -0.046 0.000 2.422 99 A HA 0.872 5.192 4.320 0.001 0.000 0.302 99 A C -0.069 177.711 177.584 0.326 0.000 1.041 99 A CA -0.800 51.316 52.037 0.132 0.000 0.708 99 A CB 1.234 20.321 19.000 0.145 0.000 1.257 99 A HN 0.684 8.834 8.150 -0.000 0.000 0.414 100 T N -0.660 114.164 114.554 0.449 0.000 2.945 100 T HA 0.686 5.037 4.350 0.001 0.000 0.286 100 T C -0.076 174.932 174.700 0.514 0.000 1.025 100 T CA -0.779 61.651 62.100 0.549 0.000 1.039 100 T CB 1.359 70.457 68.868 0.384 0.000 1.068 100 T HN 0.745 8.985 8.240 -0.000 0.000 0.497 101 R N 0.881 121.590 120.500 0.348 0.000 2.229 101 R HA 0.439 4.779 4.340 0.001 0.000 0.328 101 R C 0.817 177.162 176.300 0.074 0.000 1.009 101 R CA -0.116 56.018 56.100 0.056 0.000 0.864 101 R CB 0.637 30.776 30.300 -0.270 0.000 1.085 101 R HN 1.019 9.289 8.270 -0.000 0.000 0.453 102 T N 1.175 115.770 114.554 0.069 0.000 2.975 102 T HA 0.240 4.590 4.350 0.001 0.000 0.261 102 T C 0.871 175.582 174.700 0.018 0.000 0.984 102 T CA -0.262 61.861 62.100 0.037 0.000 0.911 102 T CB 0.085 68.967 68.868 0.023 0.000 1.127 102 T HN 0.412 8.652 8.240 -0.000 0.000 0.514 103 I N 3.654 124.232 120.570 0.013 0.000 2.668 103 I HA 0.123 4.293 4.170 0.001 0.000 0.285 103 I C 0.364 176.474 176.117 -0.013 0.000 1.168 103 I CA -0.150 61.151 61.300 0.000 0.000 1.424 103 I CB 0.275 38.270 38.000 -0.008 0.000 1.377 103 I HN 0.155 8.365 8.210 -0.000 0.000 0.560 104 N N 7.504 126.200 118.700 -0.007 0.000 3.034 104 N HA 0.331 5.071 4.740 0.001 0.000 0.265 104 N C -1.380 174.122 175.510 -0.014 0.000 1.166 104 N CA -0.096 52.948 53.050 -0.009 0.000 1.081 104 N CB 0.187 38.673 38.487 -0.002 0.000 1.378 104 N HN 0.301 8.681 8.380 -0.000 0.000 0.520 105 V N 2.697 122.597 119.914 -0.024 0.000 2.891 105 V HA 0.446 4.567 4.120 0.001 0.000 0.304 105 V C -2.126 173.947 176.094 -0.035 0.000 1.171 105 V CA -1.389 60.895 62.300 -0.026 0.000 0.943 105 V CB 1.950 33.757 31.823 -0.026 0.000 1.037 105 V HN 0.361 8.551 8.190 -0.000 0.000 0.427 106 P HA 0.388 4.808 4.420 -0.000 0.000 0.271 106 P C -0.967 176.308 177.300 -0.042 0.000 1.233 106 P CA -0.314 62.764 63.100 -0.037 0.000 0.789 106 P CB 0.499 32.179 31.700 -0.033 0.000 0.951 107 L N 1.803 122.999 121.223 -0.045 0.000 2.289 107 L HA 0.399 4.739 4.340 0.001 0.000 0.285 107 L C 0.837 177.687 176.870 -0.034 0.000 1.049 107 L CA -0.803 54.010 54.840 -0.045 0.000 0.804 107 L CB 0.841 42.869 42.059 -0.052 0.000 1.195 107 L HN 0.251 8.481 8.230 -0.000 0.000 0.428 108 R N 2.088 122.571 120.500 -0.029 0.000 2.573 108 R HA 0.377 4.717 4.340 0.001 0.000 0.272 108 R C -0.179 176.111 176.300 -0.016 0.000 1.009 108 R CA -0.915 55.172 56.100 -0.022 0.000 1.059 108 R CB 1.008 31.295 30.300 -0.021 0.000 1.112 108 R HN 0.551 8.821 8.270 -0.000 0.000 0.517 109 R N 1.583 122.076 120.500 -0.012 0.000 2.522 109 R HA -0.099 4.242 4.340 0.001 0.000 0.284 109 R C -0.476 175.823 176.300 -0.001 0.000 1.032 109 R CA 0.633 56.730 56.100 -0.005 0.000 1.049 109 R CB 0.173 30.471 30.300 -0.004 0.000 0.956 109 R HN 0.618 8.888 8.270 -0.000 0.000 0.422 110 D N 0.941 121.346 120.400 0.007 0.000 3.079 110 D HA -0.235 4.405 4.640 0.001 0.000 0.214 110 D C -0.445 175.871 176.300 0.027 0.000 1.145 110 D CA 1.144 55.156 54.000 0.020 0.000 0.958 110 D CB -0.535 40.275 40.800 0.016 0.000 1.117 110 D HN 0.729 9.099 8.370 -0.000 0.000 0.416 111 Q N 0.729 120.536 119.800 0.011 0.000 2.286 111 Q HA 0.239 4.579 4.340 0.001 0.000 0.257 111 Q C -0.464 175.546 176.000 0.017 0.000 0.941 111 Q CA 0.069 55.871 55.803 -0.001 0.000 0.912 111 Q CB 0.803 29.528 28.738 -0.020 0.000 1.192 111 Q HN -0.075 8.194 8.270 -0.000 0.000 0.410 112 T N 5.357 119.908 114.554 -0.005 0.000 2.829 112 T HA 0.148 4.499 4.350 0.001 0.000 0.293 112 T C 0.208 174.911 174.700 0.005 0.000 0.970 112 T CA 0.099 62.202 62.100 0.004 0.000 1.168 112 T CB -0.151 68.582 68.868 -0.225 0.000 0.911 112 T HN 0.458 8.698 8.240 -0.000 0.000 0.535 113 I N 4.461 125.062 120.570 0.050 0.000 2.421 113 I HA 0.171 4.341 4.170 0.001 0.000 0.291 113 I C 1.023 177.149 176.117 0.014 0.000 1.089 113 I CA -0.092 61.188 61.300 -0.033 0.000 1.354 113 I CB 0.251 38.212 38.000 -0.066 0.000 1.413 113 I HN 0.372 8.582 8.210 -0.000 0.000 0.513 114 R N 6.688 127.146 120.500 -0.070 0.000 2.308 114 R HA 0.348 4.689 4.340 0.001 0.000 0.305 114 R C -1.404 174.860 176.300 -0.060 0.000 1.053 114 R CA -0.399 55.729 56.100 0.046 0.000 0.957 114 R CB 0.604 30.916 30.300 0.019 0.000 1.022 114 R HN 0.352 8.622 8.270 -0.000 0.000 0.461 115 F N 4.982 125.116 119.950 0.307 0.000 2.310 115 F HA 0.141 4.668 4.527 0.000 0.000 0.365 115 F C 1.081 177.085 175.800 0.339 0.000 1.080 115 F CA -0.823 57.373 58.000 0.327 0.000 1.187 115 F CB 1.257 40.500 39.000 0.405 0.000 1.465 115 F HN 0.655 8.955 8.300 -0.000 0.000 0.496 116 D N 0.084 120.676 120.400 0.320 0.000 2.219 116 D HA -0.198 4.442 4.640 0.001 0.000 0.205 116 D C 0.394 176.871 176.300 0.295 0.000 0.970 116 D CA 0.990 55.145 54.000 0.258 0.000 0.851 116 D CB -0.168 40.728 40.800 0.160 0.000 0.943 116 D HN 0.412 8.782 8.370 -0.000 0.000 0.488 117 H N 1.053 120.263 119.070 0.234 0.000 2.640 117 H HA 0.320 4.876 4.556 0.000 0.000 0.297 117 H C -0.827 174.636 175.328 0.224 0.000 1.073 117 H CA -0.594 55.572 56.048 0.196 0.000 1.305 117 H CB 1.539 31.395 29.762 0.157 0.000 1.404 117 H HN -0.088 8.192 8.280 -0.000 0.000 0.459 118 V N 7.158 126.954 119.914 -0.197 0.000 2.432 118 V HA 0.159 4.279 4.120 0.001 0.000 0.275 118 V C 0.484 176.415 176.094 -0.271 0.000 1.043 118 V CA -0.031 62.209 62.300 -0.099 0.000 0.925 118 V CB 0.682 32.555 31.823 0.084 0.000 0.985 118 V HN 0.846 9.036 8.190 -0.000 0.000 0.466 119 I N 4.228 124.736 120.570 -0.104 0.000 2.810 119 I HA 0.156 4.326 4.170 0.001 0.000 0.262 119 I C 0.647 176.757 176.117 -0.011 0.000 1.131 119 I CA 0.642 61.912 61.300 -0.050 0.000 1.453 119 I CB 0.325 38.343 38.000 0.029 0.000 1.161 119 I HN 0.667 8.877 8.210 -0.000 0.000 0.444 120 T N 0.681 115.243 114.554 0.013 0.000 2.912 120 T HA 0.338 4.688 4.350 0.001 0.000 0.299 120 T C -0.556 174.210 174.700 0.110 0.000 1.052 120 T CA -0.412 61.711 62.100 0.038 0.000 0.996 120 T CB 2.055 70.926 68.868 0.006 0.000 1.070 120 T HN -0.046 8.194 8.240 -0.000 0.000 0.465 121 N N 2.180 120.959 118.700 0.132 0.000 2.635 121 N HA 0.176 4.916 4.740 0.001 0.000 0.252 121 N C -0.903 174.710 175.510 0.171 0.000 1.589 121 N CA -0.246 52.929 53.050 0.208 0.000 0.828 121 N CB 0.184 38.800 38.487 0.214 0.000 1.403 121 N HN 0.619 8.999 8.380 -0.000 0.000 0.518 122 M N 0.991 120.683 119.600 0.154 0.000 2.269 122 M HA 0.088 4.568 4.480 0.001 0.000 0.350 122 M C 1.130 177.527 176.300 0.161 0.000 1.429 122 M CA 0.665 56.040 55.300 0.125 0.000 1.063 122 M CB 0.108 32.765 32.600 0.094 0.000 1.841 122 M HN 0.397 8.687 8.290 -0.000 0.000 0.455 123 N N 1.909 120.682 118.700 0.122 0.000 2.948 123 N HA -0.212 4.529 4.740 0.001 0.000 0.239 123 N C -0.710 174.863 175.510 0.104 0.000 0.954 123 N CA 0.336 53.456 53.050 0.115 0.000 0.941 123 N CB -0.539 38.037 38.487 0.149 0.000 1.101 123 N HN 0.938 9.318 8.380 -0.000 0.000 0.579 124 N N 0.535 119.303 118.700 0.113 0.000 2.702 124 N HA -0.209 4.531 4.740 0.001 0.000 0.261 124 N C -0.064 175.467 175.510 0.034 0.000 0.965 124 N CA 0.977 54.079 53.050 0.085 0.000 0.795 124 N CB -0.894 37.620 38.487 0.045 0.000 0.909 124 N HN 0.518 8.898 8.380 -0.000 0.000 0.546 125 N N -0.511 118.230 118.700 0.068 0.000 2.299 125 N HA -0.030 4.710 4.740 0.001 0.000 0.187 125 N C -0.020 175.344 175.510 -0.242 0.000 1.099 125 N CA 0.158 53.126 53.050 -0.137 0.000 0.867 125 N CB 0.263 38.641 38.487 -0.183 0.000 0.974 125 N HN 0.476 8.856 8.380 -0.000 0.000 0.477 126 Y N 1.411 121.626 120.300 -0.141 0.000 2.360 126 Y HA 0.395 4.946 4.550 0.000 0.000 0.337 126 Y C -0.528 175.286 175.900 -0.142 0.000 1.039 126 Y CA -1.120 56.825 58.100 -0.257 0.000 1.109 126 Y CB 1.144 39.283 38.460 -0.536 0.000 1.201 126 Y HN -0.207 8.073 8.280 -0.000 0.000 0.458 127 E N 8.068 127.650 120.200 -1.030 0.000 2.114 127 E HA 0.416 4.767 4.350 0.001 0.000 0.266 127 E C -2.446 173.670 176.600 -0.807 0.000 0.896 127 E CA -3.019 52.972 56.400 -0.681 0.000 0.750 127 E CB 1.633 31.088 29.700 -0.408 0.000 1.121 127 E HN 0.423 8.783 8.360 -0.000 0.000 0.413 128 P HA -0.139 4.281 4.420 -0.000 0.000 0.216 128 P C 0.685 177.972 177.300 -0.022 0.000 1.150 128 P CA 1.192 64.276 63.100 -0.026 0.000 0.837 128 P CB 0.248 32.007 31.700 0.099 0.000 0.786 129 R N -0.408 120.043 120.500 -0.082 0.000 2.152 129 R HA -0.053 4.287 4.340 0.001 0.000 0.232 129 R C 2.126 178.381 176.300 -0.074 0.000 1.117 129 R CA 1.918 57.982 56.100 -0.060 0.000 0.981 129 R CB -0.567 29.691 30.300 -0.071 0.000 0.870 129 R HN 0.374 8.644 8.270 -0.000 0.000 0.451 130 S N -2.183 113.442 115.700 -0.126 0.000 2.564 130 S HA 0.201 4.671 4.470 0.001 0.000 0.231 130 S C 1.361 175.923 174.600 -0.063 0.000 1.067 130 S CA 0.297 58.419 58.200 -0.131 0.000 0.908 130 S CB 1.148 64.230 63.200 -0.196 0.000 0.809 130 S HN 0.388 8.698 8.310 -0.000 0.000 0.491 131 G N 1.615 110.397 108.800 -0.030 0.000 2.132 131 G HA2 -0.195 3.765 3.960 0.001 0.000 0.228 131 G HA3 -0.195 3.765 3.960 0.001 0.000 0.228 131 G C -0.284 174.861 174.900 0.409 0.000 1.000 131 G CA 0.081 45.385 45.100 0.340 0.000 0.693 131 G HN 0.599 8.889 8.290 -0.000 0.000 0.515 132 K N -0.550 119.864 120.400 0.023 0.000 2.207 132 K HA 0.668 4.989 4.320 0.001 0.000 0.255 132 K C -0.932 175.710 176.600 0.070 0.000 0.941 132 K CA -0.989 55.389 56.287 0.151 0.000 0.825 132 K CB 1.992 34.458 32.500 -0.057 0.000 1.119 132 K HN 0.103 8.353 8.250 -0.000 0.000 0.430 133 F N 1.165 121.185 119.950 0.117 0.000 2.421 133 F HA 0.320 4.848 4.527 0.000 0.000 0.337 133 F C -0.625 175.174 175.800 -0.001 0.000 1.105 133 F CA -0.094 57.900 58.000 -0.010 0.000 1.049 133 F CB 1.605 40.649 39.000 0.073 0.000 1.139 133 F HN 0.314 8.614 8.300 -0.000 0.000 0.479 134 T N 5.907 119.960 114.554 -0.834 0.000 2.815 134 T HA 0.173 4.524 4.350 0.001 0.000 0.289 134 T C -1.024 173.213 174.700 -0.772 0.000 1.000 134 T CA -0.430 61.336 62.100 -0.555 0.000 0.958 134 T CB 0.659 69.338 68.868 -0.315 0.000 0.944 134 T HN 0.825 9.065 8.240 -0.000 0.000 0.442 135 C N 5.002 124.055 119.300 -0.411 0.000 2.651 135 C HA 0.251 4.712 4.460 0.001 0.000 0.410 135 C C 1.605 176.539 174.990 -0.093 0.000 1.372 135 C CA 0.195 59.098 59.018 -0.192 0.000 1.707 135 C CB -1.031 26.721 27.740 0.019 0.000 2.501 135 C HN 0.985 9.215 8.230 -0.000 0.000 0.598 136 K N 3.054 123.435 120.400 -0.032 0.000 2.161 136 K HA 0.163 4.483 4.320 0.001 0.000 0.205 136 K C 0.091 176.746 176.600 0.092 0.000 1.035 136 K CA 0.655 56.950 56.287 0.014 0.000 0.970 136 K CB 0.216 32.727 32.500 0.018 0.000 0.866 136 K HN 0.573 8.823 8.250 -0.000 0.000 0.461 137 V N 5.388 125.409 119.914 0.177 0.000 2.368 137 V HA 0.171 4.291 4.120 0.001 0.000 0.266 137 V C -2.256 174.018 176.094 0.299 0.000 1.045 137 V CA -1.862 60.565 62.300 0.211 0.000 0.899 137 V CB 0.736 32.694 31.823 0.223 0.000 1.006 137 V HN 0.204 8.394 8.190 -0.000 0.000 0.470 138 P HA 0.511 4.931 4.420 -0.000 0.000 0.271 138 P C 0.206 177.672 177.300 0.277 0.000 1.218 138 P CA 0.552 63.804 63.100 0.254 0.000 0.780 138 P CB 1.770 33.567 31.700 0.161 0.000 0.901 139 G N 0.952 109.954 108.800 0.337 0.000 2.351 139 G HA2 0.204 4.164 3.960 0.001 0.000 0.279 139 G HA3 0.204 4.164 3.960 0.001 0.000 0.279 139 G C -1.855 173.207 174.900 0.270 0.000 1.297 139 G CA -0.841 44.399 45.100 0.234 0.000 0.886 139 G HN 0.462 8.752 8.290 -0.000 0.000 0.493 140 L N 0.693 121.981 121.223 0.109 0.000 2.275 140 L HA 0.658 4.999 4.340 0.001 0.000 0.288 140 L C -0.894 175.870 176.870 -0.176 0.000 1.046 140 L CA -0.655 54.255 54.840 0.116 0.000 0.805 140 L CB 1.094 43.282 42.059 0.215 0.000 1.193 140 L HN 0.518 8.748 8.230 -0.000 0.000 0.426 141 Y N 1.829 122.101 120.300 -0.046 0.000 2.536 141 Y HA 0.415 4.965 4.550 0.000 0.000 0.347 141 Y C -0.702 174.950 175.900 -0.413 0.000 1.000 141 Y CA -0.749 57.156 58.100 -0.326 0.000 1.051 141 Y CB 1.954 40.157 38.460 -0.429 0.000 1.259 141 Y HN 0.320 8.600 8.280 -0.000 0.000 0.468 142 Y N 2.318 122.098 120.300 -0.866 0.000 2.364 142 Y HA 0.654 5.205 4.550 0.000 0.000 0.340 142 Y C -1.935 173.337 175.900 -1.046 0.000 0.975 142 Y CA -1.925 55.682 58.100 -0.821 0.000 1.089 142 Y CB 0.713 38.570 38.460 -1.004 0.000 1.192 142 Y HN 0.475 8.755 8.280 -0.000 0.000 0.454 143 F N 3.455 122.852 119.950 -0.922 0.000 2.508 143 F HA 0.668 5.196 4.527 0.001 0.000 0.325 143 F C 0.199 175.522 175.800 -0.795 0.000 1.090 143 F CA -0.586 57.021 58.000 -0.655 0.000 0.945 143 F CB 2.455 41.340 39.000 -0.192 0.000 1.156 143 F HN 0.459 8.759 8.300 -0.000 0.000 0.463 144 T N 2.295 116.686 114.554 -0.272 0.000 2.853 144 T HA 0.651 5.001 4.350 0.001 0.000 0.311 144 T C -2.003 172.700 174.700 0.005 0.000 1.307 144 T CA -0.543 61.402 62.100 -0.258 0.000 1.019 144 T CB 1.232 69.911 68.868 -0.316 0.000 1.264 144 T HN 0.584 8.824 8.240 -0.000 0.000 0.497 145 Y N 0.434 120.577 120.300 -0.262 0.000 2.609 145 Y HA 0.771 5.322 4.550 0.000 0.000 0.336 145 Y C -1.556 174.080 175.900 -0.440 0.000 1.129 145 Y CA -1.134 56.849 58.100 -0.196 0.000 1.040 145 Y CB 1.284 39.703 38.460 -0.069 0.000 1.310 145 Y HN 0.664 8.944 8.280 -0.000 0.000 0.460 146 H N 1.861 121.029 119.070 0.163 0.000 2.924 146 H HA 0.752 5.309 4.556 0.001 0.000 0.333 146 H C -1.289 174.211 175.328 0.286 0.000 0.979 146 H CA -0.589 55.515 56.048 0.094 0.000 1.326 146 H CB 1.865 31.656 29.762 0.049 0.000 1.600 146 H HN 1.000 9.280 8.280 -0.000 0.000 0.520 147 A N 3.173 126.233 122.820 0.400 0.000 2.287 147 A HA 0.497 4.818 4.320 0.001 0.000 0.317 147 A C 0.042 177.764 177.584 0.230 0.000 1.220 147 A CA -0.606 51.636 52.037 0.342 0.000 0.835 147 A CB 0.880 20.087 19.000 0.344 0.000 1.180 147 A HN 0.564 8.714 8.150 -0.000 0.000 0.500 148 S N 0.922 116.738 115.700 0.193 0.000 2.601 148 S HA 0.660 5.131 4.470 0.001 0.000 0.271 148 S C 0.353 175.017 174.600 0.106 0.000 1.305 148 S CA -0.106 58.187 58.200 0.155 0.000 1.022 148 S CB 1.051 64.345 63.200 0.158 0.000 0.940 148 S HN 1.143 9.453 8.310 -0.000 0.000 0.525 149 S N 0.506 116.246 115.700 0.065 0.000 2.565 149 S HA 0.481 4.951 4.470 0.001 0.000 0.269 149 S C -0.357 174.129 174.600 -0.190 0.000 1.153 149 S CA -0.777 57.406 58.200 -0.028 0.000 0.835 149 S CB 1.331 64.542 63.200 0.019 0.000 1.122 149 S HN 0.709 9.019 8.310 -0.000 0.000 0.462 150 R N 1.103 121.406 120.500 -0.327 0.000 2.437 150 R HA 0.394 4.734 4.340 0.001 0.000 0.257 150 R C 0.636 176.736 176.300 -0.333 0.000 0.927 150 R CA 0.589 56.318 56.100 -0.619 0.000 1.078 150 R CB 0.268 30.118 30.300 -0.751 0.000 1.161 150 R HN 0.780 9.050 8.270 -0.000 0.000 0.529 151 G N -0.351 108.341 108.800 -0.179 0.000 2.677 151 G HA2 0.108 4.068 3.960 0.001 0.000 0.283 151 G HA3 0.108 4.068 3.960 0.001 0.000 0.283 151 G C -1.492 173.375 174.900 -0.055 0.000 1.221 151 G CA -0.759 44.271 45.100 -0.118 0.000 0.851 151 G HN 0.069 8.359 8.290 -0.000 0.000 0.504 152 N N 0.205 118.841 118.700 -0.107 0.000 2.497 152 N HA 0.517 5.258 4.740 0.001 0.000 0.268 152 N C -0.891 174.622 175.510 0.005 0.000 1.171 152 N CA 0.010 52.982 53.050 -0.130 0.000 0.948 152 N CB 1.574 39.717 38.487 -0.572 0.000 1.069 152 N HN 0.468 8.848 8.380 -0.000 0.000 0.460 153 L N 2.550 123.875 121.223 0.170 0.000 2.438 153 L HA 0.529 4.869 4.340 0.001 0.000 0.270 153 L C -1.531 175.468 176.870 0.214 0.000 0.972 153 L CA -0.424 54.506 54.840 0.150 0.000 0.831 153 L CB 1.378 43.509 42.059 0.120 0.000 1.273 153 L HN 0.543 8.773 8.230 -0.000 0.000 0.405 154 c N 3.730 122.425 118.600 0.158 0.000 2.547 154 c HA 0.855 5.425 4.570 0.001 0.000 0.313 154 c C -0.542 173.599 174.090 0.084 0.000 1.191 154 c CA -0.904 55.514 56.329 0.148 0.000 1.474 154 c CB 1.644 44.238 42.510 0.140 0.000 2.081 154 c HN 0.689 8.919 8.230 -0.000 0.000 0.476 155 V N 4.589 124.557 119.914 0.090 0.000 2.709 155 V HA 0.607 4.727 4.120 0.001 0.000 0.308 155 V C -1.339 174.759 176.094 0.007 0.000 1.062 155 V CA -0.313 61.991 62.300 0.008 0.000 0.901 155 V CB 2.033 33.785 31.823 -0.117 0.000 1.003 155 V HN 0.917 9.107 8.190 -0.000 0.000 0.425 156 N N 4.682 123.348 118.700 -0.056 0.000 2.421 156 N HA 0.450 5.190 4.740 0.001 0.000 0.285 156 N C -0.874 174.546 175.510 -0.149 0.000 1.027 156 N CA -0.325 52.665 53.050 -0.100 0.000 0.918 156 N CB 1.966 40.393 38.487 -0.101 0.000 1.152 156 N HN 0.639 9.019 8.380 -0.000 0.000 0.485 157 L N 3.271 124.404 121.223 -0.150 0.000 2.290 157 L HA 0.433 4.773 4.340 0.001 0.000 0.284 157 L C -0.568 176.123 176.870 -0.297 0.000 1.078 157 L CA 0.069 54.800 54.840 -0.181 0.000 0.815 157 L CB 0.352 42.386 42.059 -0.041 0.000 1.162 157 L HN 0.379 8.609 8.230 -0.000 0.000 0.435 158 M N 5.774 125.071 119.600 -0.504 0.000 2.508 158 M HA 0.569 5.050 4.480 0.001 0.000 0.327 158 M C -0.472 175.495 176.300 -0.556 0.000 1.160 158 M CA -0.399 54.515 55.300 -0.642 0.000 0.980 158 M CB 1.801 33.658 32.600 -1.239 0.000 1.693 158 M HN 0.654 8.944 8.290 -0.000 0.000 0.452 159 R N -0.066 120.227 120.500 -0.346 0.000 2.707 159 R HA 0.810 5.150 4.340 0.001 0.000 0.272 159 R C -0.952 175.293 176.300 -0.091 0.000 1.011 159 R CA -0.190 55.796 56.100 -0.191 0.000 0.893 159 R CB 2.413 32.637 30.300 -0.126 0.000 1.233 159 R HN 0.960 9.230 8.270 -0.000 0.000 0.464 160 G N 1.749 110.537 108.800 -0.019 0.000 2.356 160 G HA2 0.076 4.037 3.960 0.001 0.000 0.300 160 G HA3 0.076 4.037 3.960 0.001 0.000 0.300 160 G C -0.989 173.937 174.900 0.043 0.000 1.331 160 G CA -0.658 44.453 45.100 0.017 0.000 0.905 160 G HN 0.578 8.868 8.290 -0.000 0.000 0.587 161 R N -0.766 119.755 120.500 0.036 0.000 1.864 161 R HA 0.282 4.623 4.340 0.001 0.000 0.174 161 R C 1.639 177.956 176.300 0.029 0.000 1.773 161 R CA 0.520 56.637 56.100 0.029 0.000 1.381 161 R CB -0.110 30.201 30.300 0.019 0.000 1.066 161 R HN 0.440 8.710 8.270 -0.000 0.000 0.482 162 E N 0.541 120.753 120.200 0.020 0.000 2.400 162 E HA 0.106 4.456 4.350 0.001 0.000 0.195 162 E C -0.032 176.582 176.600 0.023 0.000 1.012 162 E CA 0.425 56.833 56.400 0.013 0.000 0.875 162 E CB 0.549 30.252 29.700 0.005 0.000 0.859 162 E HN 0.066 8.426 8.360 -0.000 0.000 0.498 163 R N 0.575 121.093 120.500 0.030 0.000 2.451 163 R HA 0.574 4.914 4.340 0.001 0.000 0.307 163 R C -0.563 175.764 176.300 0.046 0.000 0.965 163 R CA -0.573 55.547 56.100 0.034 0.000 0.865 163 R CB 1.775 32.086 30.300 0.019 0.000 1.174 163 R HN -0.052 8.218 8.270 -0.000 0.000 0.455 164 A N 2.811 125.676 122.820 0.076 0.000 2.302 164 A HA 0.581 4.902 4.320 0.001 0.000 0.285 164 A C -0.291 177.294 177.584 0.002 0.000 1.105 164 A CA -0.307 51.769 52.037 0.065 0.000 0.816 164 A CB 0.908 20.026 19.000 0.196 0.000 1.067 164 A HN 0.654 8.804 8.150 -0.000 0.000 0.489 165 Q N -0.175 119.592 119.800 -0.056 0.000 2.484 165 Q HA 0.423 4.764 4.340 0.001 0.000 0.285 165 Q C -0.979 174.947 176.000 -0.124 0.000 1.097 165 Q CA -0.919 54.843 55.803 -0.068 0.000 0.802 165 Q CB 2.475 31.184 28.738 -0.048 0.000 1.444 165 Q HN 0.772 9.042 8.270 -0.000 0.000 0.429 166 K N 0.266 120.600 120.400 -0.110 0.000 2.211 166 K HA 0.335 4.655 4.320 0.001 0.000 0.275 166 K C -0.171 176.353 176.600 -0.126 0.000 1.024 166 K CA -0.386 55.817 56.287 -0.141 0.000 0.887 166 K CB 1.225 33.651 32.500 -0.124 0.000 1.084 166 K HN 0.382 8.632 8.250 -0.000 0.000 0.463 167 V N 2.822 122.650 119.914 -0.144 0.000 2.256 167 V HA -0.077 4.044 4.120 0.001 0.000 0.240 167 V C 1.069 177.075 176.094 -0.147 0.000 1.036 167 V CA 1.298 63.528 62.300 -0.117 0.000 1.008 167 V CB -0.295 31.468 31.823 -0.099 0.000 0.648 167 V HN 0.810 9.000 8.190 -0.000 0.000 0.453 168 V N -3.935 115.850 119.914 -0.215 0.000 3.165 168 V HA 0.735 4.855 4.120 0.001 0.000 0.309 168 V C -0.852 175.017 176.094 -0.375 0.000 1.267 168 V CA -0.473 61.631 62.300 -0.327 0.000 1.067 168 V CB 1.836 33.347 31.823 -0.520 0.000 1.082 168 V HN 0.146 8.336 8.190 -0.000 0.000 0.451 169 T N 1.866 116.164 114.554 -0.427 0.000 2.841 169 T HA 0.734 5.085 4.350 0.001 0.000 0.285 169 T C -1.345 173.140 174.700 -0.359 0.000 0.991 169 T CA 0.137 62.061 62.100 -0.293 0.000 0.966 169 T CB 0.941 69.725 68.868 -0.141 0.000 0.962 169 T HN 0.507 8.747 8.240 -0.000 0.000 0.438 170 F N 1.820 121.797 119.950 0.045 0.000 2.426 170 F HA 0.543 5.071 4.527 0.001 0.000 0.348 170 F C 0.304 176.147 175.800 0.073 0.000 1.124 170 F CA -0.885 57.163 58.000 0.079 0.000 1.008 170 F CB 0.921 40.036 39.000 0.192 0.000 1.139 170 F HN 0.447 8.747 8.300 -0.000 0.000 0.452 171 c N 2.380 121.102 118.600 0.203 0.000 2.507 171 c HA 0.685 5.255 4.570 0.001 0.000 0.319 171 c C -0.872 173.258 174.090 0.066 0.000 1.208 171 c CA -0.609 55.787 56.329 0.113 0.000 1.619 171 c CB 1.639 44.132 42.510 -0.030 0.000 2.230 171 c HN 0.740 8.970 8.230 -0.000 0.000 0.492 172 D N 1.214 121.694 120.400 0.134 0.000 2.764 172 D HA 0.327 4.968 4.640 0.001 0.000 0.227 172 D C -1.513 174.994 176.300 0.344 0.000 1.347 172 D CA -0.258 53.823 54.000 0.136 0.000 0.953 172 D CB 0.868 41.752 40.800 0.141 0.000 1.476 172 D HN 0.361 8.731 8.370 -0.000 0.000 0.585 173 Y N 0.740 121.080 120.300 0.067 0.000 2.376 173 Y HA 0.749 5.300 4.550 0.001 0.000 0.325 173 Y C 0.484 176.428 175.900 0.072 0.000 1.199 173 Y CA -1.620 56.519 58.100 0.065 0.000 1.206 173 Y CB 1.844 40.341 38.460 0.062 0.000 1.229 173 Y HN 0.416 8.696 8.280 -0.000 0.000 0.480 174 A N 2.660 125.606 122.820 0.211 0.000 2.437 174 A HA 0.509 4.830 4.320 0.001 0.000 0.293 174 A C -2.335 175.332 177.584 0.139 0.000 1.038 174 A CA -0.614 51.512 52.037 0.148 0.000 0.708 174 A CB 0.728 19.776 19.000 0.079 0.000 1.251 174 A HN 0.619 8.769 8.150 -0.000 0.000 0.409 175 Y N 3.070 123.388 120.300 0.030 0.000 2.369 175 Y HA 0.413 4.963 4.550 0.001 0.000 0.337 175 Y C 0.757 176.668 175.900 0.018 0.000 0.961 175 Y CA -0.126 57.980 58.100 0.009 0.000 1.186 175 Y CB 0.834 39.308 38.460 0.024 0.000 1.139 175 Y HN 0.944 9.224 8.280 -0.000 0.000 0.494 176 N N 3.039 121.551 118.700 -0.314 0.000 2.705 176 N HA -0.244 4.496 4.740 0.001 0.000 0.255 176 N C -1.178 174.319 175.510 -0.021 0.000 1.008 176 N CA 1.697 54.609 53.050 -0.229 0.000 0.742 176 N CB -0.815 37.463 38.487 -0.348 0.000 0.906 176 N HN 0.855 9.235 8.380 -0.000 0.000 0.541 177 T N -0.950 113.618 114.554 0.024 0.000 2.718 177 T HA 0.577 4.927 4.350 0.001 0.000 0.306 177 T C -1.705 173.089 174.700 0.157 0.000 1.485 177 T CA -0.629 61.572 62.100 0.169 0.000 0.997 177 T CB 0.188 69.148 68.868 0.154 0.000 1.504 177 T HN 0.035 8.275 8.240 -0.000 0.000 0.497 178 F N 2.328 122.294 119.950 0.027 0.000 2.425 178 F HA 0.688 5.215 4.527 0.001 0.000 0.331 178 F C 0.610 176.438 175.800 0.048 0.000 1.085 178 F CA -0.399 57.621 58.000 0.034 0.000 1.028 178 F CB 1.833 40.849 39.000 0.027 0.000 1.177 178 F HN 0.643 8.943 8.300 -0.000 0.000 0.487 179 Q N 0.615 120.531 119.800 0.193 0.000 2.511 179 Q HA 0.794 5.135 4.340 0.001 0.000 0.289 179 Q C -2.293 173.792 176.000 0.142 0.000 1.021 179 Q CA -1.151 54.741 55.803 0.149 0.000 0.785 179 Q CB 2.648 31.456 28.738 0.117 0.000 1.472 179 Q HN 0.514 8.784 8.270 -0.000 0.000 0.411 180 V N 0.854 120.844 119.914 0.127 0.000 2.525 180 V HA 0.658 4.779 4.120 0.001 0.000 0.299 180 V C -1.328 174.838 176.094 0.119 0.000 1.034 180 V CA 0.093 62.472 62.300 0.132 0.000 0.863 180 V CB 1.813 33.706 31.823 0.117 0.000 0.999 180 V HN 0.964 9.154 8.190 -0.000 0.000 0.423 181 T N 4.178 118.811 114.554 0.132 0.000 2.926 181 T HA 0.755 5.105 4.350 0.001 0.000 0.289 181 T C -0.632 174.057 174.700 -0.018 0.000 1.054 181 T CA 0.032 62.180 62.100 0.080 0.000 1.015 181 T CB 1.886 70.821 68.868 0.113 0.000 1.167 181 T HN 1.007 9.247 8.240 -0.000 0.000 0.526 182 T N 0.009 114.427 114.554 -0.226 0.000 2.868 182 T HA 0.770 5.120 4.350 0.001 0.000 0.306 182 T C -0.873 173.215 174.700 -1.021 0.000 1.224 182 T CA -0.078 61.619 62.100 -0.672 0.000 1.012 182 T CB 1.351 69.951 68.868 -0.447 0.000 1.221 182 T HN 1.020 9.260 8.240 -0.000 0.000 0.499 183 G N -0.212 107.603 108.800 -1.642 0.000 2.704 183 G HA2 0.730 4.691 3.960 0.001 0.000 0.293 183 G HA3 0.730 4.691 3.960 0.001 0.000 0.293 183 G C -0.742 173.546 174.900 -1.021 0.000 1.421 183 G CA -0.190 43.819 45.100 -1.818 0.000 0.870 183 G HN 1.057 9.347 8.290 -0.000 0.000 0.492 184 G N -1.090 107.398 108.800 -0.519 0.000 2.673 184 G HA2 0.700 4.661 3.960 0.001 0.000 0.292 184 G HA3 0.700 4.661 3.960 0.001 0.000 0.292 184 G C -1.720 173.225 174.900 0.074 0.000 1.450 184 G CA -0.641 44.328 45.100 -0.217 0.000 0.837 184 G HN 1.044 9.334 8.290 -0.000 0.000 0.505 185 M N 0.767 120.322 119.600 -0.075 0.000 2.426 185 M HA 0.549 5.029 4.480 0.001 0.000 0.289 185 M C -1.587 174.805 176.300 0.153 0.000 1.168 185 M CA -0.501 54.883 55.300 0.140 0.000 0.933 185 M CB 2.168 34.875 32.600 0.178 0.000 1.750 185 M HN 0.471 8.761 8.290 -0.000 0.000 0.494 186 V N 5.659 125.733 119.914 0.267 0.000 2.407 186 V HA 0.640 4.760 4.120 0.001 0.000 0.278 186 V C -0.712 175.510 176.094 0.214 0.000 1.037 186 V CA -0.419 62.037 62.300 0.260 0.000 0.900 186 V CB 1.208 33.161 31.823 0.217 0.000 0.983 186 V HN 0.787 8.977 8.190 -0.000 0.000 0.459 187 L N 4.579 125.955 121.223 0.256 0.000 2.408 187 L HA 0.579 4.919 4.340 0.001 0.000 0.268 187 L C -0.363 176.670 176.870 0.273 0.000 0.986 187 L CA -0.764 54.222 54.840 0.245 0.000 0.820 187 L CB 2.306 44.523 42.059 0.264 0.000 1.303 187 L HN 0.483 8.713 8.230 -0.000 0.000 0.411 188 K N 2.491 123.016 120.400 0.209 0.000 2.276 188 K HA 0.543 4.863 4.320 0.001 0.000 0.285 188 K C -1.255 175.479 176.600 0.223 0.000 1.062 188 K CA -0.482 55.936 56.287 0.218 0.000 0.918 188 K CB 0.743 33.335 32.500 0.153 0.000 1.055 188 K HN 0.304 8.554 8.250 -0.000 0.000 0.477 189 L N 3.758 125.161 121.223 0.300 0.000 2.329 189 L HA 0.382 4.722 4.340 0.001 0.000 0.279 189 L C -0.283 176.714 176.870 0.211 0.000 1.014 189 L CA -0.192 54.796 54.840 0.247 0.000 0.814 189 L CB 1.763 43.971 42.059 0.249 0.000 1.257 189 L HN 0.703 8.933 8.230 -0.000 0.000 0.424 190 E N 1.305 121.590 120.200 0.141 0.000 2.222 190 E HA 0.298 4.649 4.350 0.001 0.000 0.272 190 E C -0.820 175.837 176.600 0.096 0.000 0.982 190 E CA -0.856 55.612 56.400 0.112 0.000 0.842 190 E CB 1.383 31.131 29.700 0.079 0.000 1.144 190 E HN 0.473 8.833 8.360 -0.000 0.000 0.397 191 Q N 0.388 120.239 119.800 0.085 0.000 2.315 191 Q HA 0.028 4.368 4.340 0.001 0.000 0.289 191 Q C 0.682 176.700 176.000 0.030 0.000 1.044 191 Q CA 1.297 57.135 55.803 0.059 0.000 0.920 191 Q CB 0.197 28.966 28.738 0.052 0.000 1.214 191 Q HN 0.826 9.096 8.270 -0.000 0.000 0.392 192 G N 2.879 111.680 108.800 0.001 0.000 2.253 192 G HA2 -0.283 3.677 3.960 0.001 0.000 0.251 192 G HA3 -0.283 3.677 3.960 0.001 0.000 0.251 192 G C -0.188 174.705 174.900 -0.010 0.000 0.998 192 G CA 0.339 45.431 45.100 -0.014 0.000 0.621 192 G HN 0.665 8.955 8.290 -0.000 0.000 0.524 193 E N 1.238 121.444 120.200 0.011 0.000 2.366 193 E HA 0.431 4.782 4.350 0.001 0.000 0.266 193 E C 0.095 176.709 176.600 0.023 0.000 1.051 193 E CA 0.069 56.484 56.400 0.026 0.000 0.884 193 E CB 0.465 30.192 29.700 0.045 0.000 1.006 193 E HN 0.594 8.954 8.360 -0.000 0.000 0.417 194 N N 0.023 118.757 118.700 0.057 0.000 2.269 194 N HA 0.411 5.151 4.740 0.001 0.000 0.304 194 N C -1.407 174.191 175.510 0.146 0.000 1.072 194 N CA -0.768 52.347 53.050 0.109 0.000 0.802 194 N CB 1.550 40.108 38.487 0.118 0.000 1.348 194 N HN 0.076 8.456 8.380 -0.000 0.000 0.484 195 V N 1.659 121.672 119.914 0.165 0.000 2.555 195 V HA 0.801 4.922 4.120 0.001 0.000 0.302 195 V C -0.871 175.371 176.094 0.247 0.000 1.038 195 V CA -0.569 61.693 62.300 -0.063 0.000 0.887 195 V CB 0.342 31.787 31.823 -0.629 0.000 0.991 195 V HN 0.809 8.999 8.190 -0.000 0.000 0.434 196 F N 2.758 122.714 119.950 0.009 0.000 2.773 196 F HA 0.777 5.304 4.527 0.000 0.000 0.314 196 F C -1.796 173.905 175.800 -0.164 0.000 1.160 196 F CA -1.436 56.586 58.000 0.036 0.000 0.920 196 F CB 1.265 40.315 39.000 0.083 0.000 1.323 196 F HN 0.252 8.552 8.300 -0.000 0.000 0.457 197 L N 2.110 123.290 121.223 -0.071 0.000 2.322 197 L HA 0.594 4.934 4.340 0.001 0.000 0.279 197 L C -0.629 176.302 176.870 0.102 0.000 1.036 197 L CA -0.696 54.036 54.840 -0.179 0.000 0.807 197 L CB 1.751 43.583 42.059 -0.380 0.000 1.226 197 L HN 0.778 9.008 8.230 -0.000 0.000 0.433 198 Q N 2.177 121.988 119.800 0.019 0.000 2.340 198 Q HA 0.658 4.998 4.340 0.001 0.000 0.268 198 Q C -0.877 175.127 176.000 0.007 0.000 1.031 198 Q CA -0.685 55.171 55.803 0.088 0.000 0.804 198 Q CB 2.269 31.077 28.738 0.116 0.000 1.286 198 Q HN 0.782 9.052 8.270 -0.000 0.000 0.448 199 A N 2.458 125.282 122.820 0.007 0.000 2.346 199 A HA 0.544 4.865 4.320 0.001 0.000 0.252 199 A C 0.261 177.845 177.584 -0.000 0.000 1.089 199 A CA 0.402 52.433 52.037 -0.011 0.000 0.797 199 A CB 0.458 19.447 19.000 -0.020 0.000 1.047 199 A HN 0.897 9.047 8.150 -0.000 0.000 0.494 200 T N -2.478 112.077 114.554 0.002 0.000 2.633 200 T HA 0.411 4.762 4.350 0.001 0.000 0.262 200 T C 0.589 175.293 174.700 0.007 0.000 0.920 200 T CA 0.438 62.544 62.100 0.009 0.000 1.062 200 T CB 0.455 69.337 68.868 0.023 0.000 1.390 200 T HN 0.440 8.680 8.240 -0.000 0.000 0.549 201 D N 0.273 120.680 120.400 0.012 0.000 2.219 201 D HA -0.006 4.634 4.640 0.001 0.000 0.205 201 D C 0.028 176.327 176.300 -0.002 0.000 0.970 201 D CA 0.957 54.959 54.000 0.004 0.000 0.851 201 D CB -0.141 40.664 40.800 0.009 0.000 0.943 201 D HN 0.290 8.660 8.370 -0.000 0.000 0.488 202 K N 0.941 121.350 120.400 0.014 0.000 2.266 202 K HA 0.240 4.560 4.320 0.001 0.000 0.274 202 K C 0.104 176.709 176.600 0.008 0.000 1.090 202 K CA -0.344 55.945 56.287 0.004 0.000 0.925 202 K CB 0.608 33.141 32.500 0.054 0.000 1.225 202 K HN 0.106 8.356 8.250 -0.000 0.000 0.458 203 N N 0.359 119.050 118.700 -0.016 0.000 2.282 203 N HA -0.024 4.716 4.740 0.001 0.000 0.240 203 N C -0.514 174.977 175.510 -0.031 0.000 1.182 203 N CA -0.318 52.720 53.050 -0.020 0.000 0.874 203 N CB 0.767 39.238 38.487 -0.027 0.000 1.126 203 N HN 0.157 8.537 8.380 -0.000 0.000 0.516 204 S N 1.253 116.932 115.700 -0.034 0.000 2.503 204 S HA 0.254 4.724 4.470 0.001 0.000 0.317 204 S C -0.322 174.259 174.600 -0.032 0.000 1.162 204 S CA -0.543 57.626 58.200 -0.053 0.000 1.124 204 S CB -0.757 62.397 63.200 -0.077 0.000 1.207 204 S HN 0.471 8.781 8.310 -0.000 0.000 0.538 205 L N 6.323 127.525 121.223 -0.034 0.000 2.438 205 L HA 0.602 4.943 4.340 0.001 0.000 0.270 205 L C -1.443 175.416 176.870 -0.018 0.000 0.972 205 L CA -0.799 54.033 54.840 -0.013 0.000 0.831 205 L CB 1.388 43.435 42.059 -0.020 0.000 1.273 205 L HN 0.507 8.737 8.230 -0.000 0.000 0.405 206 L N 4.496 125.726 121.223 0.011 0.000 2.309 206 L HA 0.718 5.058 4.340 0.001 0.000 0.282 206 L C 0.377 177.277 176.870 0.049 0.000 1.036 206 L CA -0.540 54.316 54.840 0.028 0.000 0.806 206 L CB 1.629 43.724 42.059 0.060 0.000 1.220 206 L HN 0.758 8.988 8.230 -0.000 0.000 0.429 207 G N 4.843 113.664 108.800 0.035 0.000 3.164 207 G HA2 0.656 4.617 3.960 0.001 0.000 0.312 207 G HA3 0.656 4.617 3.960 0.001 0.000 0.312 207 G C -0.742 174.184 174.900 0.043 0.000 1.530 207 G CA -0.300 44.826 45.100 0.043 0.000 1.079 207 G HN 0.564 8.854 8.290 -0.000 0.000 0.527 208 M N -0.254 119.381 119.600 0.058 0.000 2.833 208 M HA 0.633 5.113 4.480 0.001 0.000 0.270 208 M C -1.127 175.197 176.300 0.040 0.000 1.209 208 M CA -1.098 54.227 55.300 0.042 0.000 0.826 208 M CB 1.677 34.304 32.600 0.047 0.000 1.657 208 M HN 0.204 8.494 8.290 -0.000 0.000 0.492 209 E N 0.690 120.902 120.200 0.019 0.000 2.415 209 E HA 0.429 4.779 4.350 0.001 0.000 0.260 209 E C 0.982 177.596 176.600 0.023 0.000 1.016 209 E CA 1.914 58.322 56.400 0.012 0.000 0.924 209 E CB 0.118 29.818 29.700 -0.001 0.000 0.961 209 E HN 1.042 9.402 8.360 -0.000 0.000 0.459 210 G N 2.824 111.639 108.800 0.026 0.000 2.157 210 G HA2 -0.160 3.801 3.960 0.001 0.000 0.248 210 G HA3 -0.160 3.801 3.960 0.001 0.000 0.248 210 G C 0.215 175.140 174.900 0.043 0.000 0.979 210 G CA 0.007 45.121 45.100 0.024 0.000 0.650 210 G HN 1.347 9.637 8.290 -0.000 0.000 0.529 211 A N -0.201 122.660 122.820 0.068 0.000 2.913 211 A HA 0.587 4.907 4.320 0.001 0.000 0.284 211 A C -0.189 177.462 177.584 0.111 0.000 1.273 211 A CA 0.051 52.151 52.037 0.104 0.000 0.899 211 A CB -0.313 18.773 19.000 0.143 0.000 1.444 211 A HN 0.395 8.545 8.150 -0.000 0.000 0.586 212 N N 0.239 119.006 118.700 0.112 0.000 2.445 212 N HA 0.585 5.326 4.740 0.001 0.000 0.264 212 N C -0.197 175.427 175.510 0.191 0.000 1.227 212 N CA -0.128 53.007 53.050 0.140 0.000 0.963 212 N CB 0.918 39.486 38.487 0.135 0.000 1.188 212 N HN 0.300 8.680 8.380 -0.000 0.000 0.491 213 S N 0.881 116.730 115.700 0.248 0.000 2.733 213 S HA 0.436 4.907 4.470 0.001 0.000 0.294 213 S C -1.006 173.923 174.600 0.548 0.000 1.149 213 S CA -0.524 57.894 58.200 0.363 0.000 1.034 213 S CB 0.555 63.922 63.200 0.279 0.000 1.015 213 S HN 0.389 8.699 8.310 -0.000 0.000 0.486 214 I N 3.410 124.280 120.570 0.500 0.000 2.689 214 I HA 0.713 4.883 4.170 0.001 0.000 0.299 214 I C -1.857 174.315 176.117 0.092 0.000 1.059 214 I CA -1.028 60.480 61.300 0.347 0.000 1.055 214 I CB 1.467 39.611 38.000 0.240 0.000 1.243 214 I HN 0.570 8.780 8.210 -0.000 0.000 0.425 215 F N 5.950 125.574 119.950 -0.543 0.000 2.539 215 F HA 0.677 5.205 4.527 0.001 0.000 0.318 215 F C -1.166 174.380 175.800 -0.423 0.000 1.135 215 F CA -0.627 56.980 58.000 -0.654 0.000 0.915 215 F CB 1.784 39.916 39.000 -1.448 0.000 1.176 215 F HN 0.374 8.674 8.300 -0.000 0.000 0.440 216 S N 2.387 117.696 115.700 -0.650 0.000 2.627 216 S HA 0.979 5.450 4.470 0.001 0.000 0.283 216 S C -0.618 173.117 174.600 -1.443 0.000 1.127 216 S CA -0.646 56.861 58.200 -1.155 0.000 0.863 216 S CB 2.016 64.908 63.200 -0.513 0.000 1.121 216 S HN 1.075 9.385 8.310 -0.000 0.000 0.479 217 G N 0.912 108.594 108.800 -1.864 0.000 2.732 217 G HA2 0.697 4.657 3.960 0.001 0.000 0.296 217 G HA3 0.697 4.657 3.960 0.001 0.000 0.296 217 G C -1.655 172.780 174.900 -0.776 0.000 1.448 217 G CA -0.743 43.522 45.100 -1.392 0.000 0.911 217 G HN 0.709 8.999 8.290 -0.000 0.000 0.528 218 F N -0.018 119.544 119.950 -0.647 0.000 2.654 218 F HA 0.775 5.303 4.527 0.001 0.000 0.308 218 F C -1.266 174.335 175.800 -0.332 0.000 1.108 218 F CA -1.700 56.092 58.000 -0.347 0.000 0.957 218 F CB 1.633 40.461 39.000 -0.286 0.000 1.309 218 F HN 0.527 8.827 8.300 -0.000 0.000 0.446 219 L N 3.350 124.486 121.223 -0.145 0.000 2.367 219 L HA 0.415 4.755 4.340 0.001 0.000 0.275 219 L C -0.349 176.296 176.870 -0.375 0.000 1.129 219 L CA 0.031 54.485 54.840 -0.643 0.000 0.839 219 L CB 0.885 42.658 42.059 -0.476 0.000 1.133 219 L HN 0.931 9.161 8.230 -0.000 0.000 0.453 220 L N 4.304 125.193 121.223 -0.557 0.000 2.185 220 L HA 0.265 4.605 4.340 0.001 0.000 0.198 220 L C -0.302 175.961 176.870 -1.012 0.000 1.079 220 L CA 0.513 54.905 54.840 -0.746 0.000 0.780 220 L CB -0.025 41.545 42.059 -0.815 0.000 0.955 220 L HN 0.469 8.699 8.230 -0.000 0.000 0.462 221 F N -1.079 118.788 119.950 -0.140 0.000 2.574 221 F HA 0.419 4.947 4.527 0.001 0.000 0.313 221 F C -2.589 173.156 175.800 -0.092 0.000 1.130 221 F CA -2.453 55.496 58.000 -0.086 0.000 0.936 221 F CB 0.714 39.687 39.000 -0.045 0.000 1.219 221 F HN -0.292 8.008 8.300 -0.000 0.000 0.445 222 P HA 0.148 4.568 4.420 -0.000 0.000 0.275 222 P C -0.520 176.843 177.300 0.105 0.000 1.227 222 P CA -0.086 63.061 63.100 0.079 0.000 0.781 222 P CB 0.801 32.542 31.700 0.069 0.000 0.906 223 D N 0.000 120.466 120.400 0.109 0.000 6.856 223 D HA 0.000 4.640 4.640 0.001 0.000 0.175 223 D CA 0.000 54.058 54.000 0.096 0.000 0.868 223 D CB 0.000 40.866 40.800 0.110 0.000 0.688 223 D HN 0.000 8.370 8.370 -0.000 0.000 0.683