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 1umt_1_A DATA FIRST_RESID 83 DATA SEQUENCE FRTFPGIPKW RKTHLTYRIV NYTPDLPKDA VDSAVEKALK VWEEVTPLTF DATA SEQUENCE SRLYEGEADI MISFAVREHG DFYPFDGPGN VLAHAYAPGP GINGDAHFDD DATA SEQUENCE DEQWTKDTTG TNLFLVAAHE IGHSLGLFHS ANTEALMYPL YHSLTDLTRF DATA SEQUENCE RLSQDDINGI QSLYGP 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 83 F HA 0.000 4.559 4.527 0.053 0.000 0.279 83 F C 0.000 175.780 175.800 -0.034 0.000 0.967 83 F CA 0.000 58.054 58.000 0.090 0.000 1.383 83 F CB 0.000 39.105 39.000 0.176 0.000 1.145 84 R N 2.644 122.993 120.500 -0.251 0.000 2.983 84 R HA 0.136 4.239 4.340 -0.395 0.000 0.241 84 R C 0.115 176.027 176.300 -0.646 0.000 1.202 84 R CA -0.310 55.481 56.100 -0.516 0.000 1.080 84 R CB -0.107 29.832 30.300 -0.602 0.000 1.019 84 R HN 0.127 8.228 8.270 -0.282 0.000 0.527 85 T N -3.836 110.405 114.554 -0.521 0.000 0.541 85 T HA -0.376 3.838 4.350 -0.227 0.000 0.774 85 T C -0.167 174.288 174.700 -0.409 0.000 0.992 85 T CA 0.859 62.779 62.100 -0.300 0.000 4.077 85 T CB -0.203 68.599 68.868 -0.109 0.000 2.303 85 T HN -0.215 7.746 8.240 -0.464 0.000 0.398 86 F N -2.864 117.067 119.950 -0.031 0.000 1.394 86 F HA -0.313 4.227 4.527 0.022 0.000 0.085 86 F C -2.182 173.624 175.800 0.009 0.000 0.189 86 F CA 0.507 58.517 58.000 0.015 0.000 0.322 86 F CB -1.612 37.422 39.000 0.056 0.000 0.755 86 F HN 0.168 8.540 8.300 0.120 0.000 0.663 87 P HA 0.097 4.686 4.420 0.281 0.000 0.287 87 P C -1.038 176.343 177.300 0.136 0.000 1.292 87 P CA -1.278 61.975 63.100 0.256 0.000 0.879 87 P CB 1.900 33.761 31.700 0.268 0.000 1.214 88 G N -1.193 107.692 108.800 0.142 0.000 2.196 88 G HA2 -0.429 3.601 3.960 0.117 0.000 0.268 88 G HA3 -0.429 3.580 3.960 0.081 0.000 0.268 88 G C -1.277 173.678 174.900 0.091 0.000 0.975 88 G CA 0.613 45.776 45.100 0.106 0.000 0.648 88 G HN 0.096 8.493 8.290 0.178 0.000 0.538 89 I N -5.427 115.199 120.570 0.094 0.000 8.709 89 I HA -0.408 3.813 4.170 0.085 0.000 0.138 89 I C -2.211 173.883 176.117 -0.037 0.000 1.861 89 I CA -0.320 61.022 61.300 0.069 0.000 2.037 89 I CB -0.576 37.500 38.000 0.127 0.000 3.882 89 I HN -0.796 7.380 8.210 0.116 0.103 0.169 90 P HA -0.129 4.118 4.420 -0.288 0.000 0.281 90 P C 0.260 177.321 177.300 -0.397 0.000 1.461 90 P CA 0.087 63.004 63.100 -0.306 0.000 0.967 90 P CB 0.576 32.039 31.700 -0.396 0.000 1.357 91 K N -1.129 118.833 120.400 -0.730 0.000 3.277 91 K HA -0.152 3.930 4.320 -0.397 0.000 0.291 91 K C -1.100 175.134 176.600 -0.610 0.000 0.994 91 K CA 0.611 56.466 56.287 -0.721 0.000 1.147 91 K CB -2.120 29.862 32.500 -0.864 0.000 1.185 91 K HN 0.381 8.127 8.250 -0.840 0.000 0.422 92 W N -3.151 118.128 121.300 -0.036 0.000 2.681 92 W HA 0.119 4.770 4.660 -0.016 0.000 0.288 92 W C -1.080 175.428 176.519 -0.018 0.000 1.080 92 W CA -1.007 56.323 57.345 -0.024 0.000 1.067 92 W CB -0.343 29.101 29.460 -0.026 0.000 0.819 92 W HN -0.270 7.673 8.180 -0.203 0.115 0.276 93 R N 0.643 121.243 120.500 0.167 0.000 2.526 93 R HA -0.041 4.519 4.340 0.109 -0.154 0.223 93 R C -0.860 175.507 176.300 0.113 0.000 1.250 93 R CA -0.917 55.251 56.100 0.113 0.000 1.227 93 R CB -1.839 28.501 30.300 0.067 0.000 1.109 93 R HN 0.272 8.621 8.270 0.132 0.000 0.499 94 K N 0.512 120.991 120.400 0.131 0.000 2.221 94 K HA 0.181 4.569 4.320 0.112 0.000 0.258 94 K C 0.003 176.625 176.600 0.038 0.000 0.944 94 K CA -1.174 55.178 56.287 0.108 0.000 0.823 94 K CB 2.212 34.789 32.500 0.128 0.000 1.113 94 K HN -0.489 7.756 8.250 0.181 0.114 0.431 95 T N 1.053 115.592 114.554 -0.024 0.000 3.341 95 T HA 0.142 4.384 4.350 -0.181 0.000 0.234 95 T C -0.914 173.446 174.700 -0.567 0.000 0.890 95 T CA -0.282 61.682 62.100 -0.227 0.000 0.952 95 T CB -0.870 67.874 68.868 -0.207 0.000 1.146 95 T HN 0.398 8.668 8.240 0.051 0.000 0.591 96 H N -0.307 118.723 119.070 -0.067 0.000 2.734 96 H HA 0.226 4.917 4.556 0.002 -0.134 0.247 96 H C -2.126 173.216 175.328 0.024 0.000 1.415 96 H CA -0.252 55.789 56.048 -0.012 0.000 1.514 96 H CB 0.945 30.698 29.762 -0.015 0.000 1.841 96 H HN -0.561 7.570 8.280 -0.058 0.115 0.609 97 L N 0.541 121.703 121.223 -0.102 0.000 2.347 97 L HA 0.529 4.803 4.340 -0.111 0.000 0.268 97 L C -0.465 176.277 176.870 -0.214 0.000 1.019 97 L CA -0.850 53.853 54.840 -0.228 0.000 0.806 97 L CB 3.251 44.973 42.059 -0.562 0.000 1.339 97 L HN 0.223 8.184 8.230 -0.308 0.085 0.463 98 T N -1.338 113.022 114.554 -0.323 0.000 2.841 98 T HA 0.767 5.069 4.350 -0.355 -0.165 0.296 98 T C -1.659 172.944 174.700 -0.161 0.000 1.166 98 T CA -1.875 59.968 62.100 -0.428 0.000 1.007 98 T CB 1.893 70.229 68.868 -0.886 0.000 1.253 98 T HN -0.181 7.829 8.240 -0.383 0.000 0.511 99 Y N -1.526 118.616 120.300 -0.263 0.000 2.644 99 Y HA 0.803 5.372 4.550 -0.213 -0.147 0.338 99 Y C -3.110 172.666 175.900 -0.208 0.000 1.119 99 Y CA -2.532 55.444 58.100 -0.206 0.000 1.060 99 Y CB 3.403 41.764 38.460 -0.164 0.000 1.294 99 Y HN 0.606 8.544 8.280 -0.570 0.000 0.472 100 R N -0.601 119.853 120.500 -0.076 0.000 2.572 100 R HA 0.274 4.404 4.340 -0.350 0.000 0.273 100 R C -2.308 173.918 176.300 -0.123 0.000 1.168 100 R CA -0.796 55.183 56.100 -0.201 0.000 1.021 100 R CB 4.102 34.258 30.300 -0.241 0.000 1.249 100 R HN -0.221 8.090 8.270 0.068 0.000 0.423 101 I N 8.149 128.618 120.570 -0.168 0.000 2.483 101 I HA 0.023 4.196 4.170 -0.275 -0.167 0.291 101 I C 0.220 176.029 176.117 -0.514 0.000 1.112 101 I CA -1.104 59.978 61.300 -0.364 0.000 1.350 101 I CB -2.636 35.073 38.000 -0.486 0.000 1.419 101 I HN 0.665 8.803 8.210 -0.120 0.000 0.523 102 V N 8.491 128.206 119.914 -0.331 0.000 2.215 102 V HA -0.464 3.534 4.120 -0.203 0.000 0.246 102 V C 0.395 176.295 176.094 -0.322 0.000 1.047 102 V CA 3.071 65.229 62.300 -0.237 0.000 0.999 102 V CB -0.266 31.479 31.823 -0.129 0.000 0.635 102 V HN 0.757 8.672 8.190 -0.247 0.127 0.450 103 N N -1.419 117.120 118.700 -0.269 0.000 2.669 103 N HA 0.124 4.741 4.740 -0.205 0.000 0.306 103 N C -2.234 172.855 175.510 -0.703 0.000 1.352 103 N CA -0.527 52.367 53.050 -0.261 0.000 0.886 103 N CB 2.527 41.149 38.487 0.225 0.000 1.107 103 N HN -0.637 7.644 8.380 -0.164 0.000 0.534 104 Y N -5.450 114.561 120.300 -0.482 0.000 2.337 104 Y HA 0.135 4.453 4.550 -0.387 0.000 0.318 104 Y C -1.632 173.658 175.900 -1.017 0.000 1.258 104 Y CA -0.915 56.868 58.100 -0.528 0.000 1.132 104 Y CB 2.123 40.383 38.460 -0.332 0.000 1.307 104 Y HN -0.100 7.759 8.280 -0.701 0.000 0.428 105 T N 4.618 118.808 114.554 -0.605 0.000 2.814 105 T HA 0.221 3.890 4.350 -1.135 0.000 0.297 105 T C -0.266 174.370 174.700 -0.107 0.000 0.956 105 T CA -2.570 59.276 62.100 -0.423 0.000 1.123 105 T CB 0.427 69.537 68.868 0.404 0.000 0.902 105 T HN 0.120 8.193 8.240 -0.279 0.000 0.528 106 P HA 0.394 4.784 4.420 -0.049 0.000 0.220 106 P C -1.800 175.555 177.300 0.091 0.000 1.793 106 P CA -0.476 62.627 63.100 0.004 0.000 0.917 106 P CB -0.680 31.022 31.700 0.004 0.000 1.755 107 D N 0.256 120.763 120.400 0.178 0.000 2.394 107 D HA -0.051 4.676 4.640 0.145 0.000 0.237 107 D C 0.313 176.706 176.300 0.155 0.000 1.028 107 D CA 1.491 55.614 54.000 0.205 0.000 0.937 107 D CB 1.393 42.396 40.800 0.338 0.000 1.072 107 D HN -0.162 8.241 8.370 0.202 0.088 0.457 108 L N -0.245 121.098 121.223 0.199 0.000 2.475 108 L HA 0.150 4.544 4.340 0.091 0.000 0.253 108 L C -2.322 174.566 176.870 0.029 0.000 1.198 108 L CA -1.285 53.620 54.840 0.109 0.000 0.814 108 L CB -0.667 41.461 42.059 0.116 0.000 1.134 108 L HN -0.097 8.313 8.230 0.300 0.000 0.478 109 P HA -0.099 4.276 4.420 -0.075 0.000 0.266 109 P C -0.067 177.154 177.300 -0.133 0.000 1.186 109 P CA 0.338 63.395 63.100 -0.071 0.000 0.767 109 P CB 0.665 32.324 31.700 -0.068 0.000 0.820 110 K N 2.524 122.777 120.400 -0.245 0.000 2.044 110 K HA -0.476 3.643 4.320 -0.336 0.000 0.210 110 K C 1.908 178.251 176.600 -0.428 0.000 1.049 110 K CA 3.684 59.682 56.287 -0.482 0.000 0.927 110 K CB -0.574 31.405 32.500 -0.869 0.000 0.713 110 K HN 0.314 8.428 8.250 -0.227 0.000 0.443 111 D N -1.616 118.592 120.400 -0.321 0.000 2.218 111 D HA -0.205 4.333 4.640 -0.169 0.000 0.204 111 D C 1.293 177.539 176.300 -0.090 0.000 0.976 111 D CA 2.966 56.860 54.000 -0.177 0.000 0.853 111 D CB -0.294 40.423 40.800 -0.138 0.000 0.939 111 D HN 0.280 8.456 8.370 -0.318 0.003 0.481 112 A N -1.802 120.969 122.820 -0.082 0.000 2.044 112 A HA -0.117 4.187 4.320 -0.026 0.000 0.213 112 A C 1.584 179.139 177.584 -0.049 0.000 1.169 112 A CA 2.433 54.446 52.037 -0.040 0.000 0.724 112 A CB 0.098 19.088 19.000 -0.017 0.000 0.840 112 A HN -0.237 7.638 8.150 -0.107 0.211 0.463 113 V N -0.524 119.339 119.914 -0.086 0.000 2.488 113 V HA -0.406 3.588 4.120 -0.211 0.000 0.246 113 V C 1.333 177.336 176.094 -0.151 0.000 1.046 113 V CA 3.555 65.757 62.300 -0.163 0.000 1.053 113 V CB -0.183 31.535 31.823 -0.174 0.000 0.679 113 V HN -0.011 8.124 8.190 -0.092 0.000 0.458 114 D N 0.166 120.551 120.400 -0.024 0.000 2.097 114 D HA -0.333 4.330 4.640 0.039 0.000 0.197 114 D C 1.545 177.836 176.300 -0.014 0.000 0.984 114 D CA 3.884 57.911 54.000 0.045 0.000 0.826 114 D CB 0.145 41.034 40.800 0.148 0.000 0.973 114 D HN 0.115 8.369 8.370 -0.025 0.101 0.460 115 S N -0.762 114.929 115.700 -0.015 0.000 2.399 115 S HA -0.353 4.125 4.470 0.013 0.000 0.231 115 S C 1.948 176.550 174.600 0.003 0.000 1.022 115 S CA 2.682 60.881 58.200 -0.002 0.000 0.983 115 S CB -0.373 62.828 63.200 0.002 0.000 0.803 115 S HN -0.281 7.829 8.310 -0.023 0.186 0.480 116 A N 2.031 124.827 122.820 -0.041 0.000 1.845 116 A HA -0.238 4.245 4.320 0.272 0.000 0.215 116 A C 1.749 179.195 177.584 -0.229 0.000 1.195 116 A CA 2.891 54.918 52.037 -0.017 0.000 0.616 116 A CB -0.957 17.972 19.000 -0.119 0.000 0.832 116 A HN -0.456 7.422 8.150 -0.086 0.221 0.443 117 V N 0.148 119.840 119.914 -0.370 0.000 2.221 117 V HA -0.596 3.206 4.120 -0.531 0.000 0.244 117 V C 1.944 177.775 176.094 -0.437 0.000 1.043 117 V CA 4.463 66.475 62.300 -0.480 0.000 0.996 117 V CB -0.373 31.146 31.823 -0.506 0.000 0.636 117 V HN -0.566 7.407 8.190 -0.361 0.000 0.454 118 E N -1.220 118.735 120.200 -0.408 0.000 2.277 118 E HA -0.539 3.582 4.350 -0.383 0.000 0.216 118 E C 2.549 179.088 176.600 -0.101 0.000 1.068 118 E CA 3.154 59.413 56.400 -0.234 0.000 0.866 118 E CB -0.258 29.458 29.700 0.026 0.000 0.749 118 E HN -0.277 7.880 8.360 -0.338 0.000 0.465 119 K N -2.017 118.371 120.400 -0.021 0.000 2.007 119 K HA -0.260 4.058 4.320 -0.003 0.000 0.206 119 K C 1.895 178.524 176.600 0.049 0.000 1.047 119 K CA 2.540 58.858 56.287 0.053 0.000 0.937 119 K CB -0.285 32.299 32.500 0.141 0.000 0.718 119 K HN -0.566 7.635 8.250 -0.016 0.039 0.438 120 A N 0.123 122.999 122.820 0.093 0.000 1.882 120 A HA -0.346 3.979 4.320 0.009 0.000 0.220 120 A C 2.195 179.794 177.584 0.024 0.000 1.253 120 A CA 3.057 55.091 52.037 -0.005 0.000 0.664 120 A CB -1.081 17.869 19.000 -0.084 0.000 0.838 120 A HN -0.302 7.906 8.150 0.097 0.000 0.460 121 L N -2.675 118.528 121.223 -0.033 0.000 2.010 121 L HA -0.457 3.694 4.340 -0.314 0.000 0.219 121 L C 2.327 179.223 176.870 0.044 0.000 1.077 121 L CA 2.540 57.307 54.840 -0.122 0.000 0.773 121 L CB -1.735 40.177 42.059 -0.245 0.000 0.892 121 L HN -0.479 7.623 8.230 -0.213 0.000 0.436 122 K N -1.381 119.034 120.400 0.025 0.000 2.034 122 K HA -0.432 3.954 4.320 0.110 0.000 0.214 122 K C 2.791 179.427 176.600 0.059 0.000 1.051 122 K CA 3.375 59.695 56.287 0.056 0.000 0.931 122 K CB -0.173 32.332 32.500 0.009 0.000 0.715 122 K HN -0.699 7.422 8.250 -0.026 0.114 0.446 123 V N -1.672 118.230 119.914 -0.020 0.000 2.649 123 V HA -0.218 3.929 4.120 0.045 0.000 0.248 123 V C 1.330 177.450 176.094 0.043 0.000 1.054 123 V CA 3.343 65.641 62.300 -0.002 0.000 1.073 123 V CB -0.057 31.750 31.823 -0.027 0.000 0.699 123 V HN -0.799 7.336 8.190 -0.092 0.000 0.463 124 W N -0.926 120.422 121.300 0.080 0.000 2.303 124 W HA -0.494 4.257 4.660 0.152 0.000 0.287 124 W C 1.740 178.436 176.519 0.295 0.000 1.213 124 W CA 3.639 61.042 57.345 0.097 0.000 1.203 124 W CB -0.332 28.961 29.460 -0.279 0.000 1.136 124 W HN 0.124 8.170 8.180 -0.222 0.000 0.547 125 E N -2.763 117.727 120.200 0.485 0.000 2.250 125 E HA -0.177 4.700 4.350 0.534 -0.207 0.192 125 E C 0.190 176.950 176.600 0.267 0.000 0.986 125 E CA 1.613 58.284 56.400 0.451 0.000 0.849 125 E CB 0.121 30.074 29.700 0.422 0.000 0.797 125 E HN -0.387 8.018 8.360 0.337 0.157 0.482 126 E N -1.704 118.617 120.200 0.202 0.000 2.051 126 E HA -0.221 4.203 4.350 0.123 0.000 0.192 126 E C 1.878 178.577 176.600 0.165 0.000 0.991 126 E CA 2.320 58.806 56.400 0.143 0.000 0.799 126 E CB 0.406 30.165 29.700 0.099 0.000 0.748 126 E HN -0.336 8.013 8.360 0.192 0.126 0.449 127 V N -5.174 114.858 119.914 0.197 0.000 2.231 127 V HA -0.077 4.154 4.120 0.186 0.000 0.240 127 V C 1.133 177.420 176.094 0.321 0.000 1.039 127 V CA 2.028 64.459 62.300 0.218 0.000 0.998 127 V CB -0.056 31.871 31.823 0.173 0.000 0.639 127 V HN -0.458 7.850 8.190 0.198 0.000 0.451 128 T N 1.936 116.715 114.554 0.375 0.000 2.749 128 T HA 0.361 5.086 4.350 0.626 0.000 0.295 128 T C -1.420 173.446 174.700 0.276 0.000 0.936 128 T CA -2.523 59.831 62.100 0.423 0.000 1.060 128 T CB 1.268 70.372 68.868 0.394 0.000 0.904 128 T HN -0.720 7.765 8.240 0.408 0.000 0.500 129 P HA -0.317 4.104 4.420 0.001 0.000 0.231 129 P C -0.565 176.715 177.300 -0.034 0.000 1.139 129 P CA 2.149 65.267 63.100 0.030 0.000 0.891 129 P CB 0.022 31.704 31.700 -0.030 0.000 0.723 130 L N -3.865 117.354 121.223 -0.007 0.000 2.472 130 L HA -0.123 4.080 4.340 -0.273 -0.026 0.273 130 L C -0.771 176.030 176.870 -0.115 0.000 1.254 130 L CA 1.489 56.221 54.840 -0.180 0.000 0.823 130 L CB 0.569 42.410 42.059 -0.362 0.000 1.096 130 L HN -0.497 7.674 8.230 0.112 0.126 0.521 131 T N -3.229 111.193 114.554 -0.220 0.000 3.050 131 T HA 0.154 4.742 4.350 0.164 -0.140 0.310 131 T C -1.380 173.326 174.700 0.010 0.000 0.978 131 T CA -1.086 61.018 62.100 0.006 0.000 1.013 131 T CB 1.631 70.534 68.868 0.058 0.000 1.000 131 T HN -0.234 7.773 8.240 -0.389 0.000 0.447 132 F N 6.141 126.170 119.950 0.133 0.000 2.399 132 F HA 0.612 5.308 4.527 0.064 -0.130 0.328 132 F C 0.294 176.197 175.800 0.171 0.000 1.084 132 F CA -1.508 56.566 58.000 0.123 0.000 1.053 132 F CB 2.262 41.332 39.000 0.117 0.000 1.209 132 F HN -0.289 8.509 8.300 0.543 -0.171 0.502 133 S N -0.516 115.368 115.700 0.306 0.000 2.595 133 S HA 0.179 4.879 4.470 0.384 0.000 0.270 133 S C -1.184 173.143 174.600 -0.454 0.000 1.145 133 S CA -1.307 56.975 58.200 0.136 0.000 0.825 133 S CB 1.741 65.025 63.200 0.141 0.000 1.107 133 S HN -0.082 8.371 8.310 0.238 0.000 0.461 134 R N 1.592 121.634 120.500 -0.764 0.000 2.817 134 R HA -0.156 3.144 4.340 -2.010 -0.167 0.264 134 R C 0.926 176.792 176.300 -0.723 0.000 1.009 134 R CA 0.990 56.428 56.100 -1.102 0.000 1.133 134 R CB 0.494 30.431 30.300 -0.605 0.000 1.013 134 R HN 0.411 8.482 8.270 -0.332 0.000 0.453 135 L N 0.778 121.647 121.223 -0.589 0.000 2.678 135 L HA -0.307 3.745 4.340 -0.480 0.000 0.285 135 L C 0.807 177.548 176.870 -0.215 0.000 1.233 135 L CA 1.692 56.292 54.840 -0.399 0.000 0.920 135 L CB 0.022 41.934 42.059 -0.245 0.000 1.176 135 L HN 0.017 7.872 8.230 -0.626 0.000 0.495 136 Y N 3.172 123.398 120.300 -0.124 0.000 2.269 136 Y HA -0.106 4.394 4.550 -0.082 0.000 0.294 136 Y C 0.341 176.197 175.900 -0.075 0.000 1.120 136 Y CA 0.571 58.618 58.100 -0.089 0.000 1.159 136 Y CB 0.656 39.070 38.460 -0.077 0.000 1.024 136 Y HN 0.249 8.345 8.280 -0.306 0.000 0.532 137 E N -5.212 115.039 120.200 0.085 0.000 2.382 137 E HA 0.004 4.359 4.350 0.009 0.000 0.280 137 E C -0.742 175.859 176.600 0.001 0.000 1.161 137 E CA -0.519 55.898 56.400 0.029 0.000 0.905 137 E CB 2.632 32.352 29.700 0.034 0.000 1.268 137 E HN -0.558 7.836 8.360 0.056 0.000 0.426 138 G N 1.462 110.257 108.800 -0.007 0.000 2.614 138 G HA2 -0.298 3.657 3.960 -0.008 0.000 0.303 138 G HA3 -0.298 3.662 3.960 0.001 0.000 0.303 138 G C -1.140 173.743 174.900 -0.030 0.000 1.270 138 G CA 0.264 45.358 45.100 -0.010 0.000 0.988 138 G HN 0.016 8.303 8.290 -0.005 0.000 0.551 139 E N 1.719 121.907 120.200 -0.021 0.000 2.342 139 E HA -0.027 4.297 4.350 -0.043 0.000 0.257 139 E C -1.210 175.335 176.600 -0.091 0.000 1.150 139 E CA -0.265 56.115 56.400 -0.033 0.000 0.926 139 E CB 0.814 30.525 29.700 0.018 0.000 1.074 139 E HN 0.037 8.395 8.360 -0.002 0.000 0.449 140 A N -1.010 121.726 122.820 -0.141 0.000 2.470 140 A HA 0.200 4.335 4.320 -0.309 0.000 0.271 140 A C -1.623 175.673 177.584 -0.480 0.000 1.269 140 A CA -1.224 50.648 52.037 -0.275 0.000 0.828 140 A CB 2.265 21.129 19.000 -0.227 0.000 1.374 140 A HN 0.176 8.270 8.150 -0.093 0.000 0.454 141 D N -1.036 118.968 120.400 -0.661 0.000 2.106 141 D HA -0.033 3.216 4.640 -2.319 0.000 0.203 141 D C -0.340 175.818 176.300 -0.235 0.000 0.977 141 D CA 2.384 55.805 54.000 -0.965 0.000 0.844 141 D CB 1.487 41.869 40.800 -0.697 0.000 1.002 141 D HN -0.067 8.024 8.370 -0.465 0.000 0.461 142 I N -7.090 113.402 120.570 -0.129 0.000 2.497 142 I HA 0.621 5.029 4.170 -0.006 -0.242 0.284 142 I C -1.844 174.247 176.117 -0.043 0.000 1.060 142 I CA -1.853 59.420 61.300 -0.045 0.000 1.071 142 I CB 1.861 39.821 38.000 -0.068 0.000 1.216 142 I HN -0.905 7.211 8.210 -0.156 0.000 0.442 143 M N 5.706 125.280 119.600 -0.044 0.000 2.393 143 M HA 0.736 5.307 4.480 -0.051 -0.121 0.316 143 M C -2.316 173.944 176.300 -0.066 0.000 1.087 143 M CA -1.512 53.751 55.300 -0.063 0.000 0.937 143 M CB 4.189 36.738 32.600 -0.086 0.000 1.668 143 M HN -0.023 8.251 8.290 -0.028 0.000 0.438 144 I N 4.878 125.399 120.570 -0.081 0.000 2.436 144 I HA 0.681 5.009 4.170 -0.016 -0.167 0.289 144 I C -0.547 175.524 176.117 -0.076 0.000 1.010 144 I CA -1.108 60.160 61.300 -0.054 0.000 1.098 144 I CB 2.880 40.822 38.000 -0.098 0.000 1.266 144 I HN 0.638 8.791 8.210 -0.095 0.000 0.434 145 S N 6.401 122.081 115.700 -0.033 0.000 2.718 145 S HA 0.425 4.922 4.470 0.044 0.000 0.292 145 S C -1.849 172.940 174.600 0.315 0.000 1.125 145 S CA -1.515 56.715 58.200 0.050 0.000 1.013 145 S CB 2.209 65.346 63.200 -0.105 0.000 1.192 145 S HN 0.584 8.847 8.310 -0.078 0.000 0.535 146 F N -3.061 116.950 119.950 0.103 0.000 2.574 146 F HA 0.607 5.494 4.527 0.280 -0.193 0.313 146 F C -2.425 173.522 175.800 0.245 0.000 1.130 146 F CA -2.462 55.665 58.000 0.211 0.000 0.936 146 F CB 3.245 42.359 39.000 0.189 0.000 1.219 146 F HN -0.166 8.459 8.300 0.542 0.000 0.445 147 A N 4.008 126.905 122.820 0.128 0.000 2.456 147 A HA 0.413 4.825 4.320 -0.103 -0.153 0.294 147 A C -2.123 175.550 177.584 0.149 0.000 1.057 147 A CA 0.152 52.214 52.037 0.042 0.000 0.623 147 A CB 2.350 21.407 19.000 0.096 0.000 1.338 147 A HN -0.057 8.300 8.150 0.345 0.000 0.464 148 V N -7.587 112.355 119.914 0.046 0.000 4.084 148 V HA -0.036 3.735 4.120 -0.582 0.000 0.193 148 V C -1.389 174.690 176.094 -0.025 0.000 1.554 148 V CA 0.733 62.943 62.300 -0.150 0.000 0.840 148 V CB 0.768 32.558 31.823 -0.055 0.000 0.918 148 V HN 0.364 8.602 8.190 0.080 0.000 0.548 149 R N 2.896 123.438 120.500 0.070 0.000 2.710 149 R HA -0.144 4.277 4.340 0.134 0.000 0.301 149 R C -0.644 175.679 176.300 0.038 0.000 1.331 149 R CA 0.170 56.322 56.100 0.086 0.000 0.996 149 R CB -2.531 27.816 30.300 0.078 0.000 1.075 149 R HN -0.406 7.912 8.270 0.080 0.000 0.500 150 E N -1.420 118.762 120.200 -0.029 0.000 2.216 150 E HA -0.414 3.717 4.350 -0.366 0.000 0.162 150 E C -1.376 175.187 176.600 -0.062 0.000 1.642 150 E CA 1.068 57.324 56.400 -0.241 0.000 0.599 150 E CB -2.524 26.892 29.700 -0.473 0.000 1.045 150 E HN 0.087 8.481 8.360 0.085 0.018 0.308 151 H N 4.211 123.227 119.070 -0.090 0.000 2.418 151 H HA 0.018 4.574 4.556 -0.000 0.000 0.300 151 H C 0.791 176.134 175.328 0.025 0.000 1.041 151 H CA 0.696 56.747 56.048 0.005 0.000 1.364 151 H CB 1.427 31.251 29.762 0.103 0.000 1.439 151 H HN -0.345 7.995 8.280 0.100 0.000 0.540 152 G N -0.521 108.426 108.800 0.245 0.000 2.894 152 G HA2 -0.286 3.762 3.960 0.145 0.000 0.263 152 G HA3 -0.286 3.737 3.960 0.104 0.000 0.263 152 G C -1.618 173.474 174.900 0.319 0.000 1.013 152 G CA 0.009 45.222 45.100 0.189 0.000 1.226 152 G HN 0.305 8.723 8.290 0.214 0.000 0.563 153 D N -0.417 120.218 120.400 0.392 0.000 2.736 153 D HA 0.270 5.177 4.640 0.445 0.000 0.146 153 D C -1.501 175.102 176.300 0.505 0.000 1.409 153 D CA 0.216 54.493 54.000 0.463 0.000 1.559 153 D CB 1.641 42.659 40.800 0.364 0.000 1.683 153 D HN -0.462 8.128 8.370 0.366 0.000 0.196 154 F N -0.482 119.595 119.950 0.212 0.000 2.129 154 F HA 0.122 4.714 4.527 0.108 0.000 0.234 154 F C -0.608 175.288 175.800 0.160 0.000 1.092 154 F CA 0.980 58.992 58.000 0.020 0.000 1.242 154 F CB 2.010 40.765 39.000 -0.408 0.000 1.604 154 F HN -0.757 7.907 8.300 0.606 0.000 0.527 155 Y N -3.227 117.218 120.300 0.241 0.000 2.781 155 Y HA 0.486 5.008 4.550 -0.047 0.000 0.326 155 Y C -2.473 173.433 175.900 0.009 0.000 1.019 155 Y CA -4.586 53.530 58.100 0.026 0.000 1.372 155 Y CB -2.550 35.885 38.460 -0.042 0.000 1.260 155 Y HN 0.098 8.620 8.280 0.403 0.000 0.546 156 P HA -0.032 4.129 4.420 -0.432 0.000 0.293 156 P C -0.129 177.155 177.300 -0.027 0.000 1.298 156 P CA -0.736 62.244 63.100 -0.200 0.000 0.757 156 P CB 0.538 31.989 31.700 -0.416 0.000 1.262 157 F N -7.043 112.757 119.950 -0.249 0.000 3.049 157 F HA -0.532 3.928 4.527 -0.111 0.000 0.262 157 F C -1.206 174.555 175.800 -0.065 0.000 0.955 157 F CA -0.191 57.736 58.000 -0.123 0.000 0.870 157 F CB -2.322 36.624 39.000 -0.089 0.000 0.858 157 F HN -0.162 8.027 8.300 -0.186 0.000 0.692 158 D N -3.158 117.045 120.400 -0.327 0.000 2.371 158 D HA -0.159 4.190 4.640 -0.484 0.000 0.234 158 D C 0.876 177.091 176.300 -0.143 0.000 1.049 158 D CA -0.557 53.246 54.000 -0.328 0.000 0.907 158 D CB -0.758 39.874 40.800 -0.280 0.000 0.891 158 D HN -0.217 7.996 8.370 -0.228 0.020 0.531 159 G N 0.459 109.224 108.800 -0.058 0.000 2.907 159 G HA2 -0.367 3.741 3.960 -0.003 0.000 0.242 159 G HA3 -0.367 3.584 3.960 -0.016 0.000 0.242 159 G C -2.175 172.675 174.900 -0.083 0.000 1.448 159 G CA -0.664 44.417 45.100 -0.033 0.000 0.911 159 G HN -0.584 7.720 8.290 -0.028 -0.031 0.553 160 P HA -0.159 4.329 4.420 -0.277 -0.234 0.265 160 P C -0.146 177.070 177.300 -0.140 0.000 1.193 160 P CA 0.040 63.034 63.100 -0.178 0.000 0.765 160 P CB 0.078 31.673 31.700 -0.176 0.000 0.823 161 G N 3.455 112.149 108.800 -0.175 0.000 2.862 161 G HA2 -0.441 3.502 3.960 -0.082 0.000 0.686 161 G HA3 -0.441 3.475 3.960 -0.073 0.000 0.686 161 G C -1.836 173.023 174.900 -0.069 0.000 1.134 161 G CA -0.241 44.800 45.100 -0.099 0.000 0.791 161 G HN -0.085 8.079 8.290 -0.286 -0.045 0.592 162 N N -0.766 117.927 118.700 -0.012 0.000 2.411 162 N HA -0.288 4.466 4.740 0.024 0.000 0.253 162 N C -2.036 173.521 175.510 0.078 0.000 0.922 162 N CA 0.440 53.495 53.050 0.008 0.000 1.277 162 N CB 0.052 38.508 38.487 -0.051 0.000 1.757 162 N HN -0.359 8.033 8.380 0.021 0.000 0.367 163 V N -4.146 115.795 119.914 0.045 0.000 3.182 163 V HA 0.410 4.655 4.120 0.208 0.000 0.311 163 V C -1.314 174.827 176.094 0.079 0.000 1.221 163 V CA -2.599 59.760 62.300 0.099 0.000 1.060 163 V CB 2.217 34.069 31.823 0.050 0.000 1.164 163 V HN -0.182 8.156 8.190 -0.015 -0.157 0.466 164 L N -10.119 111.163 121.223 0.098 0.000 4.992 164 L HA 0.183 4.575 4.340 0.087 0.000 0.504 164 L C -0.733 176.124 176.870 -0.022 0.000 0.905 164 L CA 0.288 55.187 54.840 0.097 0.000 1.961 164 L CB -0.494 41.701 42.059 0.227 0.000 1.665 164 L HN -0.027 8.250 8.230 0.078 0.000 0.586 165 A N 1.390 124.104 122.820 -0.176 0.000 2.454 165 A HA 0.031 3.980 4.320 -0.936 -0.190 0.260 165 A C -0.302 177.264 177.584 -0.028 0.000 1.106 165 A CA -0.169 51.580 52.037 -0.481 0.000 0.780 165 A CB 0.456 19.133 19.000 -0.538 0.000 1.044 165 A HN -0.395 7.704 8.150 -0.084 0.000 0.498 166 H N 1.206 120.159 119.070 -0.195 0.000 2.645 166 H HA 0.329 4.960 4.556 0.124 0.000 0.257 166 H C -2.119 172.993 175.328 -0.360 0.000 1.269 166 H CA -2.164 53.822 56.048 -0.103 0.000 1.409 166 H CB 0.069 29.795 29.762 -0.060 0.000 1.434 166 H HN 0.135 8.298 8.280 -0.194 0.000 0.505 167 A N 3.392 125.840 122.820 -0.619 0.000 2.352 167 A HA 0.563 4.578 4.320 -0.684 -0.105 0.299 167 A C -2.035 174.427 177.584 -1.870 0.000 1.160 167 A CA -1.980 49.504 52.037 -0.922 0.000 0.933 167 A CB 2.982 21.721 19.000 -0.435 0.000 1.387 167 A HN -0.277 7.717 8.150 -0.260 0.000 0.487 168 Y N -3.732 116.284 120.300 -0.473 0.000 2.534 168 Y HA 0.106 4.298 4.550 -0.597 0.000 0.345 168 Y C -0.631 175.136 175.900 -0.223 0.000 1.031 168 Y CA -1.057 56.801 58.100 -0.403 0.000 1.022 168 Y CB 3.287 41.602 38.460 -0.242 0.000 1.292 168 Y HN 0.324 8.309 8.280 -0.491 0.000 0.459 169 A N 1.536 124.301 122.820 -0.091 0.000 2.245 169 A HA 0.121 4.483 4.320 -0.170 -0.143 0.279 169 A C -0.720 176.798 177.584 -0.110 0.000 1.290 169 A CA 0.003 51.929 52.037 -0.185 0.000 0.819 169 A CB -1.130 17.632 19.000 -0.397 0.000 1.173 169 A HN 0.427 8.531 8.150 -0.077 0.000 0.508 170 P HA -0.124 4.343 4.420 0.078 0.000 0.212 170 P C 1.526 178.758 177.300 -0.113 0.000 1.180 170 P CA 1.987 65.034 63.100 -0.089 0.000 0.906 170 P CB 0.292 31.855 31.700 -0.229 0.000 0.782 171 G N -0.924 107.748 108.800 -0.214 0.000 2.575 171 G HA2 -0.121 3.710 3.960 -0.216 0.000 0.215 171 G HA3 -0.121 3.712 3.960 -0.212 0.000 0.215 171 G C -1.665 173.171 174.900 -0.107 0.000 1.262 171 G CA 0.761 45.746 45.100 -0.191 0.000 0.807 171 G HN 0.444 8.581 8.290 -0.255 0.000 0.567 172 P HA -0.244 4.106 4.420 -0.117 0.000 0.264 172 P C -0.507 176.787 177.300 -0.011 0.000 1.173 172 P CA 0.789 63.842 63.100 -0.078 0.000 0.761 172 P CB 0.086 31.753 31.700 -0.055 0.000 0.794 173 G N 0.282 109.015 108.800 -0.111 0.000 2.642 173 G HA2 -0.302 3.534 3.960 -0.207 0.000 0.231 173 G HA3 -0.302 3.786 3.960 0.215 0.000 0.231 173 G C -1.115 173.795 174.900 0.017 0.000 1.338 173 G CA -0.472 44.605 45.100 -0.039 0.000 0.883 173 G HN 0.009 8.174 8.290 -0.209 0.000 0.570 174 I N -0.206 120.403 120.570 0.065 0.000 2.389 174 I HA -0.094 4.092 4.170 0.028 0.000 0.295 174 I C -1.070 175.088 176.117 0.069 0.000 1.117 174 I CA -0.504 60.822 61.300 0.043 0.000 1.317 174 I CB -1.268 36.746 38.000 0.023 0.000 1.431 174 I HN -0.275 8.166 8.210 0.122 -0.157 0.521 175 N N 3.937 122.686 118.700 0.082 0.000 1.792 175 N HA -0.471 4.663 4.740 0.072 -0.351 0.321 175 N C 1.080 176.701 175.510 0.185 0.000 1.314 175 N CA 0.580 53.711 53.050 0.135 0.000 0.814 175 N CB -0.825 37.787 38.487 0.208 0.000 1.073 175 N HN -0.310 8.099 8.380 0.053 0.003 0.503 176 G N 1.495 110.375 108.800 0.134 0.000 2.385 176 G HA2 -0.570 3.615 3.960 0.054 0.000 0.294 176 G HA3 -0.570 3.659 3.960 0.135 -0.187 0.294 176 G C -1.329 173.597 174.900 0.043 0.000 1.070 176 G CA 0.328 45.484 45.100 0.094 0.000 1.172 176 G HN 0.629 8.916 8.290 0.085 0.054 0.516 177 D N 1.494 121.921 120.400 0.044 0.000 2.198 177 D HA 0.641 5.437 4.640 -0.015 -0.165 0.245 177 D C -2.190 174.075 176.300 -0.058 0.000 1.079 177 D CA -1.408 52.600 54.000 0.014 0.000 0.854 177 D CB 2.478 43.374 40.800 0.160 0.000 1.148 177 D HN -0.827 7.592 8.370 0.080 0.000 0.456 178 A N 3.250 126.042 122.820 -0.048 0.000 2.455 178 A HA 0.424 4.698 4.320 -0.077 0.000 0.300 178 A C -2.670 174.941 177.584 0.044 0.000 1.040 178 A CA -1.133 50.908 52.037 0.006 0.000 0.697 178 A CB 3.413 22.494 19.000 0.134 0.000 1.265 178 A HN -0.053 8.059 8.150 -0.064 0.000 0.407 179 H N 1.892 120.790 119.070 -0.287 0.000 2.539 179 H HA 0.450 5.169 4.556 0.103 -0.102 0.332 179 H C -1.124 174.024 175.328 -0.300 0.000 1.031 179 H CA -2.874 53.071 56.048 -0.171 0.000 1.206 179 H CB 1.931 31.464 29.762 -0.382 0.000 1.446 179 H HN -0.108 8.159 8.280 -0.022 0.000 0.496 180 F N 2.840 122.913 119.950 0.204 0.000 2.404 180 F HA 0.024 4.658 4.527 0.178 0.000 0.345 180 F C 0.183 176.227 175.800 0.407 0.000 1.110 180 F CA -1.247 56.861 58.000 0.181 0.000 1.130 180 F CB 0.797 39.714 39.000 -0.138 0.000 1.129 180 F HN -0.116 8.524 8.300 0.567 0.000 0.500 181 D N 4.393 125.070 120.400 0.462 0.000 2.668 181 D HA -0.345 4.624 4.640 0.309 -0.143 0.285 181 D C 1.283 177.993 176.300 0.682 0.000 1.492 181 D CA 1.875 56.164 54.000 0.481 0.000 1.237 181 D CB -0.833 40.163 40.800 0.327 0.000 1.153 181 D HN 0.050 8.611 8.370 0.318 0.000 0.571 182 D N 2.893 123.620 120.400 0.546 0.000 2.265 182 D HA -0.315 4.840 4.640 0.858 0.000 0.208 182 D C 0.089 176.631 176.300 0.402 0.000 0.977 182 D CA 2.301 56.664 54.000 0.606 0.000 0.871 182 D CB 0.059 41.066 40.800 0.345 0.000 0.925 182 D HN -0.128 8.342 8.370 0.403 0.141 0.485 183 D N -2.566 117.985 120.400 0.252 0.000 2.178 183 D HA -0.199 4.519 4.640 0.129 0.000 0.202 183 D C 0.472 176.794 176.300 0.037 0.000 0.974 183 D CA 1.439 55.516 54.000 0.129 0.000 0.841 183 D CB 0.219 41.073 40.800 0.090 0.000 0.953 183 D HN -0.410 8.051 8.370 0.257 0.064 0.478 184 E N -1.635 118.521 120.200 -0.072 0.000 2.718 184 E HA -0.163 3.978 4.350 -0.349 0.000 0.263 184 E C -1.138 175.260 176.600 -0.336 0.000 1.434 184 E CA 0.677 56.795 56.400 -0.469 0.000 1.106 184 E CB 0.614 29.442 29.700 -1.455 0.000 1.029 184 E HN -0.313 7.948 8.360 0.048 0.128 0.631 185 Q N -1.182 118.327 119.800 -0.484 0.000 3.394 185 Q HA 0.214 4.706 4.340 -0.071 -0.195 0.285 185 Q C -0.432 175.393 176.000 -0.291 0.000 0.866 185 Q CA -1.495 54.176 55.803 -0.220 0.000 0.844 185 Q CB 0.984 29.647 28.738 -0.125 0.000 1.472 185 Q HN 0.308 8.114 8.270 -0.773 0.000 0.401 186 W N 2.057 123.383 121.300 0.044 0.000 2.579 186 W HA -0.169 4.613 4.660 0.012 -0.115 0.335 186 W C -0.142 176.380 176.519 0.005 0.000 1.143 186 W CA 2.159 59.516 57.345 0.020 0.000 1.323 186 W CB 0.042 29.519 29.460 0.028 0.000 1.161 186 W HN -0.001 8.037 8.180 -0.237 0.000 0.567 187 T N 1.269 115.894 114.554 0.119 0.000 2.676 187 T HA 0.104 4.506 4.350 0.088 0.000 0.299 187 T C -2.641 172.110 174.700 0.085 0.000 1.657 187 T CA -1.165 60.980 62.100 0.073 0.000 0.985 187 T CB 1.724 70.601 68.868 0.015 0.000 1.926 187 T HN 0.663 8.932 8.240 0.196 0.088 0.456 188 K N 0.728 121.205 120.400 0.130 0.000 2.709 188 K HA 0.133 4.865 4.320 0.419 -0.161 0.288 188 K C -2.358 174.346 176.600 0.174 0.000 1.362 188 K CA -0.200 56.230 56.287 0.237 0.000 1.002 188 K CB 0.067 32.699 32.500 0.221 0.000 1.407 188 K HN 0.122 8.433 8.250 0.102 0.000 0.526 189 D N 6.522 127.021 120.400 0.165 0.000 2.889 189 D HA 0.214 4.902 4.640 0.080 0.000 0.243 189 D C -0.368 175.994 176.300 0.103 0.000 1.270 189 D CA 0.095 54.154 54.000 0.100 0.000 0.838 189 D CB -0.181 40.657 40.800 0.063 0.000 1.040 189 D HN 0.046 8.453 8.370 0.216 0.093 0.480 190 T N -5.424 109.220 114.554 0.150 0.000 10.068 190 T HA -0.408 4.041 4.350 0.165 0.000 0.348 190 T C -1.019 173.785 174.700 0.172 0.000 1.887 190 T CA 2.827 65.013 62.100 0.143 0.000 3.059 190 T CB -0.318 68.584 68.868 0.057 0.000 2.181 190 T HN 0.226 8.445 8.240 0.184 0.132 0.815 191 T N -1.695 112.993 114.554 0.224 0.000 2.227 191 T HA 0.298 4.996 4.350 0.264 -0.190 0.178 191 T C -0.124 174.814 174.700 0.398 0.000 0.695 191 T CA -1.262 61.014 62.100 0.293 0.000 1.318 191 T CB 1.919 70.838 68.868 0.084 0.000 2.485 191 T HN -0.601 7.672 8.240 0.188 0.080 0.424 192 G N 2.598 111.526 108.800 0.212 0.000 2.543 192 G HA2 -0.370 3.603 3.960 0.023 0.000 0.286 192 G HA3 -0.370 3.615 3.960 0.042 0.000 0.286 192 G C -1.279 173.705 174.900 0.139 0.000 1.153 192 G CA 0.959 46.108 45.100 0.081 0.000 0.968 192 G HN 0.191 8.579 8.290 0.164 0.000 0.544 193 T N 1.775 116.315 114.554 -0.024 0.000 2.909 193 T HA 0.138 4.619 4.350 0.219 0.000 0.299 193 T C -2.131 172.490 174.700 -0.132 0.000 1.073 193 T CA -1.990 60.074 62.100 -0.061 0.000 0.999 193 T CB 2.603 71.183 68.868 -0.480 0.000 1.098 193 T HN -0.193 7.970 8.240 -0.127 0.000 0.477 194 N N 3.791 122.244 118.700 -0.412 0.000 2.399 194 N HA 0.162 5.108 4.740 0.216 -0.076 0.284 194 N C 0.347 175.899 175.510 0.069 0.000 1.025 194 N CA -1.975 50.925 53.050 -0.250 0.000 0.885 194 N CB 1.835 39.779 38.487 -0.904 0.000 1.339 194 N HN 0.242 8.268 8.380 -0.590 0.000 0.487 195 L N 6.233 127.447 121.223 -0.014 0.000 2.189 195 L HA -0.280 3.515 4.340 -0.909 0.000 0.214 195 L C 1.157 177.790 176.870 -0.394 0.000 1.097 195 L CA 2.185 56.663 54.840 -0.604 0.000 0.764 195 L CB -0.360 41.224 42.059 -0.791 0.000 0.900 195 L HN 0.501 8.872 8.230 0.236 0.000 0.436 196 F N 0.148 120.002 119.950 -0.159 0.000 2.032 196 F HA -0.473 4.010 4.527 -0.145 -0.043 0.297 196 F C 1.320 177.162 175.800 0.070 0.000 1.125 196 F CA 3.859 61.809 58.000 -0.083 0.000 1.202 196 F CB -0.400 38.566 39.000 -0.058 0.000 0.958 196 F HN -0.884 7.500 8.300 -0.108 -0.149 0.491 197 L N -2.985 117.989 121.223 -0.415 0.000 2.131 197 L HA -0.295 3.955 4.340 -0.150 0.000 0.206 197 L C 1.467 178.422 176.870 0.141 0.000 1.087 197 L CA 2.430 57.292 54.840 0.037 0.000 0.767 197 L CB 0.069 42.547 42.059 0.697 0.000 0.917 197 L HN -0.694 7.589 8.230 0.090 0.000 0.441 198 V N -3.014 117.020 119.914 0.200 0.000 2.626 198 V HA -0.319 3.938 4.120 0.229 0.000 0.252 198 V C 1.838 178.158 176.094 0.377 0.000 1.067 198 V CA 2.249 64.709 62.300 0.267 0.000 1.081 198 V CB -2.233 29.711 31.823 0.202 0.000 0.686 198 V HN -0.651 7.658 8.190 0.198 0.000 0.468 199 A N 0.965 123.908 122.820 0.204 0.000 1.851 199 A HA -0.394 4.014 4.320 0.147 0.000 0.216 199 A C 1.650 179.264 177.584 0.049 0.000 1.195 199 A CA 3.288 55.305 52.037 -0.034 0.000 0.622 199 A CB -1.208 17.514 19.000 -0.463 0.000 0.831 199 A HN -0.245 7.820 8.150 0.035 0.106 0.444 200 A N -1.024 121.838 122.820 0.070 0.000 1.859 200 A HA -0.435 4.356 4.320 0.785 0.000 0.217 200 A C 1.656 179.533 177.584 0.488 0.000 1.198 200 A CA 3.252 55.571 52.037 0.469 0.000 0.629 200 A CB -1.409 17.906 19.000 0.525 0.000 0.830 200 A HN -0.406 7.565 8.150 -0.201 0.058 0.446 201 H N -0.827 118.385 119.070 0.237 0.000 2.431 201 H HA -0.397 4.259 4.556 0.168 0.000 0.297 201 H C 2.368 177.684 175.328 -0.021 0.000 1.115 201 H CA 3.487 59.584 56.048 0.081 0.000 1.277 201 H CB 0.225 29.968 29.762 -0.032 0.000 1.372 201 H HN 0.341 8.763 8.280 0.403 0.100 0.516 202 E N 0.004 120.233 120.200 0.049 0.000 2.030 202 E HA -0.182 4.119 4.350 -0.080 0.000 0.189 202 E C 2.096 178.653 176.600 -0.071 0.000 0.974 202 E CA 2.210 58.609 56.400 -0.002 0.000 0.807 202 E CB -0.351 29.442 29.700 0.155 0.000 0.771 202 E HN 0.007 8.253 8.360 0.199 0.233 0.451 203 I N -0.654 119.817 120.570 -0.165 0.000 2.208 203 I HA -0.428 3.524 4.170 -0.363 0.000 0.245 203 I C 2.551 178.202 176.117 -0.775 0.000 1.097 203 I CA 2.449 63.444 61.300 -0.507 0.000 1.363 203 I CB -1.628 35.891 38.000 -0.802 0.000 1.051 203 I HN 0.469 8.532 8.210 -0.053 0.114 0.413 204 G N -2.141 106.216 108.800 -0.738 0.000 2.404 204 G HA2 -0.317 2.983 3.960 -1.101 0.000 0.215 204 G HA3 -0.317 3.735 3.960 0.074 -0.048 0.215 204 G C 0.773 175.633 174.900 -0.067 0.000 1.174 204 G CA 2.152 46.934 45.100 -0.530 0.000 0.780 204 G HN 0.553 8.689 8.290 -0.243 0.009 0.537 205 H N 2.025 121.022 119.070 -0.122 0.000 2.352 205 H HA -0.407 4.262 4.556 0.187 0.000 0.299 205 H C 2.103 177.400 175.328 -0.053 0.000 1.097 205 H CA 2.299 58.347 56.048 -0.001 0.000 1.311 205 H CB 0.204 29.906 29.762 -0.100 0.000 1.377 205 H HN -0.384 7.752 8.280 0.068 0.186 0.504 206 S N -1.153 114.545 115.700 -0.003 0.000 2.378 206 S HA -0.361 4.012 4.470 -0.049 0.068 0.221 206 S C 1.912 176.467 174.600 -0.075 0.000 1.037 206 S CA 3.002 61.181 58.200 -0.035 0.000 1.069 206 S CB 0.208 63.419 63.200 0.018 0.000 1.006 206 S HN -0.132 8.167 8.310 -0.019 0.000 0.423 207 L N -2.097 119.091 121.223 -0.059 0.000 1.971 207 L HA -0.396 3.958 4.340 0.023 0.000 0.215 207 L C 1.249 178.016 176.870 -0.172 0.000 1.072 207 L CA 2.618 57.436 54.840 -0.037 0.000 0.758 207 L CB 0.276 42.338 42.059 0.005 0.000 0.889 207 L HN -0.886 7.279 8.230 -0.107 0.000 0.433 208 G N -6.821 101.852 108.800 -0.212 0.000 3.658 208 G HA2 -0.168 3.496 3.960 -0.494 0.000 0.220 208 G HA3 -0.168 3.575 3.960 -0.544 -0.109 0.220 208 G C -0.455 174.132 174.900 -0.523 0.000 0.917 208 G CA -0.250 44.584 45.100 -0.443 0.000 0.865 208 G HN -0.549 7.664 8.290 -0.129 0.000 0.652 209 L N -1.979 119.191 121.223 -0.088 0.000 2.642 209 L HA -0.088 4.387 4.340 0.225 0.000 0.236 209 L C -0.128 176.991 176.870 0.415 0.000 1.169 209 L CA 0.589 55.556 54.840 0.211 0.000 0.851 209 L CB -0.734 41.538 42.059 0.355 0.000 0.968 209 L HN -0.764 7.458 8.230 -0.013 0.000 0.453 210 F N 1.373 121.347 119.950 0.039 0.000 2.322 210 F HA -0.491 3.983 4.527 -0.088 0.000 0.429 210 F C -0.496 175.454 175.800 0.249 0.000 0.916 210 F CA 1.769 59.747 58.000 -0.036 0.000 1.090 210 F CB -0.134 38.719 39.000 -0.246 0.000 0.867 210 F HN -0.683 7.580 8.300 0.158 0.132 0.518 211 H N 3.347 122.519 119.070 0.170 0.000 4.119 211 H HA -0.337 4.296 4.556 0.128 0.000 0.268 211 H C -1.788 173.659 175.328 0.199 0.000 0.633 211 H CA 1.332 57.448 56.048 0.112 0.000 0.755 211 H CB 0.065 29.779 29.762 -0.079 0.000 1.211 211 H HN 0.537 8.693 8.280 -0.207 0.000 0.305 212 S N 2.299 118.156 115.700 0.262 0.000 2.680 212 S HA 0.130 4.684 4.470 0.139 0.000 0.276 212 S C -2.470 172.205 174.600 0.126 0.000 1.189 212 S CA -0.358 57.943 58.200 0.168 0.000 0.909 212 S CB 2.440 65.734 63.200 0.156 0.000 1.227 212 S HN 0.085 8.552 8.310 0.263 0.000 0.501 213 A N 0.593 123.466 122.820 0.089 0.000 3.005 213 A HA 0.283 4.647 4.320 0.072 0.000 0.308 213 A C -1.965 175.663 177.584 0.074 0.000 1.173 213 A CA 0.066 52.145 52.037 0.070 0.000 0.796 213 A CB 0.112 19.136 19.000 0.040 0.000 1.325 213 A HN 0.292 8.490 8.150 0.080 0.000 0.467 214 N N 2.137 120.900 118.700 0.105 0.000 2.525 214 N HA 0.132 4.920 4.740 0.080 0.000 0.270 214 N C -0.747 174.860 175.510 0.162 0.000 1.321 214 N CA -0.941 52.167 53.050 0.096 0.000 0.797 214 N CB 3.700 42.221 38.487 0.055 0.000 1.529 214 N HN -0.662 7.796 8.380 0.130 0.000 0.491 215 T N 2.627 117.234 114.554 0.089 0.000 2.564 215 T HA -0.243 4.200 4.350 0.154 0.000 0.259 215 T C 0.524 175.090 174.700 -0.224 0.000 1.087 215 T CA 3.578 65.674 62.100 -0.006 0.000 1.184 215 T CB 0.123 68.956 68.868 -0.058 0.000 0.864 215 T HN 0.290 8.560 8.240 0.049 0.000 0.403 216 E N -0.677 119.409 120.200 -0.190 0.000 2.267 216 E HA -0.226 3.939 4.350 -0.308 0.000 0.197 216 E C -0.341 176.104 176.600 -0.258 0.000 0.998 216 E CA 0.978 57.235 56.400 -0.240 0.000 0.830 216 E CB -0.430 29.175 29.700 -0.158 0.000 0.751 216 E HN 0.074 8.358 8.360 -0.127 0.000 0.491 217 A N -0.633 122.107 122.820 -0.135 0.000 2.492 217 A HA -0.150 4.072 4.320 -0.143 0.012 0.236 217 A C 0.352 177.862 177.584 -0.124 0.000 1.078 217 A CA 0.564 52.545 52.037 -0.093 0.000 0.773 217 A CB 0.386 19.412 19.000 0.044 0.000 1.023 217 A HN -0.399 7.682 8.150 -0.053 0.037 0.504 218 L N -0.242 120.905 121.223 -0.128 0.000 2.418 218 L HA -0.078 4.196 4.340 -0.111 0.000 0.218 218 L C 0.290 177.251 176.870 0.152 0.000 1.125 218 L CA 1.450 56.266 54.840 -0.041 0.000 0.835 218 L CB 0.176 42.248 42.059 0.022 0.000 0.953 218 L HN 0.198 8.446 8.230 -0.080 -0.065 0.454 219 M N -5.851 113.842 119.600 0.155 0.000 2.476 219 M HA -0.175 4.434 4.480 0.215 0.000 0.262 219 M C -0.242 176.161 176.300 0.171 0.000 1.079 219 M CA -1.076 54.336 55.300 0.187 0.000 1.104 219 M CB -0.868 31.843 32.600 0.187 0.000 1.409 219 M HN -0.456 7.864 8.290 0.108 0.034 0.467 220 Y N 1.134 121.446 120.300 0.019 0.000 2.861 220 Y HA -0.271 4.360 4.550 0.004 -0.079 0.344 220 Y C -0.680 175.229 175.900 0.014 0.000 1.272 220 Y CA 0.470 58.570 58.100 0.000 0.000 1.502 220 Y CB 0.438 38.871 38.460 -0.044 0.000 1.333 220 Y HN -1.026 7.211 8.280 0.230 0.181 0.634 221 P HA -0.059 4.217 4.420 -0.240 0.000 0.230 221 P C -1.801 175.342 177.300 -0.263 0.000 1.158 221 P CA 0.655 63.495 63.100 -0.433 0.000 0.769 221 P CB 0.342 31.723 31.700 -0.530 0.000 0.807 222 L N -5.979 115.160 121.223 -0.141 0.000 3.133 222 L HA 0.149 4.488 4.340 -0.002 0.000 0.289 222 L C -1.039 175.884 176.870 0.089 0.000 1.012 222 L CA -0.334 54.505 54.840 -0.002 0.000 1.001 222 L CB 1.101 43.132 42.059 -0.047 0.000 1.580 222 L HN -0.879 7.325 8.230 -0.044 0.000 0.373 223 Y N 3.394 123.817 120.300 0.205 0.000 2.871 223 Y HA 0.002 4.728 4.550 0.293 0.000 0.378 223 Y C -1.754 174.322 175.900 0.293 0.000 1.069 223 Y CA -1.464 56.788 58.100 0.252 0.000 1.662 223 Y CB -1.264 37.326 38.460 0.215 0.000 1.561 223 Y HN 0.284 8.603 8.280 0.065 0.000 0.483 224 H N 0.740 119.575 119.070 -0.392 0.000 2.439 224 H HA 0.369 4.765 4.556 -0.266 0.000 0.230 224 H C -0.621 174.673 175.328 -0.056 0.000 1.420 224 H CA -2.188 53.746 56.048 -0.190 0.000 1.305 224 H CB 0.325 30.061 29.762 -0.043 0.000 1.667 224 H HN -0.615 7.528 8.280 -0.032 0.117 0.515 225 S N 5.546 121.148 115.700 -0.164 0.000 3.829 225 S HA -0.027 4.424 4.470 -0.033 0.000 0.250 225 S C 0.844 175.362 174.600 -0.136 0.000 1.263 225 S CA -0.341 57.842 58.200 -0.028 0.000 0.955 225 S CB -1.606 61.772 63.200 0.297 0.000 1.611 225 S HN 0.099 8.226 8.310 -0.231 0.045 0.483 226 L N 4.048 125.044 121.223 -0.379 0.000 2.113 226 L HA -0.389 3.694 4.340 -0.429 0.000 0.237 226 L C 1.835 178.581 176.870 -0.207 0.000 1.113 226 L CA 3.491 58.094 54.840 -0.395 0.000 0.837 226 L CB -2.046 39.685 42.059 -0.546 0.000 0.929 226 L HN -0.056 7.814 8.230 -0.498 0.062 0.449 227 T N -2.707 111.745 114.554 -0.170 0.000 2.867 227 T HA -0.211 4.086 4.350 -0.089 0.000 0.268 227 T C 0.475 175.244 174.700 0.115 0.000 1.057 227 T CA 0.498 62.561 62.100 -0.062 0.000 1.136 227 T CB 0.355 69.118 68.868 -0.174 0.000 0.874 227 T HN -0.079 8.004 8.240 -0.263 0.000 0.466 228 D N -1.789 118.748 120.400 0.229 0.000 10.582 228 D HA -0.388 4.278 4.640 -0.005 -0.029 0.328 228 D C -1.379 174.852 176.300 -0.114 0.000 3.012 228 D CA 1.355 55.385 54.000 0.050 0.000 2.655 228 D CB -0.074 40.679 40.800 -0.078 0.000 1.141 228 D HN -0.111 8.249 8.370 0.219 0.142 0.896 229 L N 4.244 124.993 121.223 -0.791 0.000 2.462 229 L HA -0.030 3.796 4.340 -0.856 0.000 0.283 229 L C -1.251 175.350 176.870 -0.448 0.000 1.166 229 L CA 0.101 54.372 54.840 -0.948 0.000 0.964 229 L CB -2.326 38.923 42.059 -1.349 0.000 1.294 229 L HN 0.569 8.193 8.230 -1.010 0.000 0.449 230 T N 4.680 119.098 114.554 -0.227 0.000 3.265 230 T HA 0.135 4.408 4.350 -0.129 0.000 0.263 230 T C -0.423 174.245 174.700 -0.054 0.000 0.862 230 T CA 0.410 62.435 62.100 -0.125 0.000 0.900 230 T CB 1.867 70.670 68.868 -0.109 0.000 1.260 230 T HN 0.064 8.176 8.240 -0.158 0.034 0.547 231 R N 0.856 121.346 120.500 -0.017 0.000 2.857 231 R HA 0.222 4.578 4.340 0.026 0.000 0.216 231 R C -2.001 174.349 176.300 0.084 0.000 1.555 231 R CA 0.345 56.459 56.100 0.024 0.000 1.408 231 R CB 0.115 30.420 30.300 0.008 0.000 1.553 231 R HN -0.915 7.344 8.270 -0.018 0.000 0.708 232 F N 1.922 121.804 119.950 -0.114 0.000 2.773 232 F HA -0.108 4.461 4.527 -0.129 -0.120 0.299 232 F C 0.279 175.999 175.800 -0.134 0.000 1.204 232 F CA -0.542 57.376 58.000 -0.138 0.000 1.454 232 F CB -0.239 38.654 39.000 -0.178 0.000 1.117 232 F HN -0.085 8.301 8.300 0.144 0.000 0.590 233 R N -0.628 119.875 120.500 0.005 0.000 2.191 233 R HA -0.426 3.894 4.340 -0.033 0.000 0.177 233 R C -1.746 174.455 176.300 -0.165 0.000 0.541 233 R CA 0.230 56.293 56.100 -0.062 0.000 0.502 233 R CB -1.333 28.940 30.300 -0.045 0.000 1.643 233 R HN 0.128 8.331 8.270 0.046 0.094 0.542 234 L N 0.091 121.191 121.223 -0.205 0.000 2.420 234 L HA -0.114 4.003 4.340 -0.459 -0.053 0.198 234 L C 0.732 177.521 176.870 -0.135 0.000 1.165 234 L CA -0.015 54.654 54.840 -0.285 0.000 0.863 234 L CB 0.374 42.238 42.059 -0.324 0.000 1.371 234 L HN -0.345 7.790 8.230 -0.157 0.000 0.536 235 S N -1.029 114.632 115.700 -0.065 0.000 2.622 235 S HA -0.185 4.285 4.470 -0.000 0.000 0.251 235 S C 1.279 175.902 174.600 0.039 0.000 1.402 235 S CA 1.148 59.360 58.200 0.020 0.000 0.972 235 S CB 0.696 63.961 63.200 0.109 0.000 0.913 235 S HN 0.139 8.410 8.310 -0.066 0.000 0.573 236 Q N -0.310 119.523 119.800 0.054 0.000 2.331 236 Q HA -0.156 4.202 4.340 0.029 0.000 0.203 236 Q C 1.436 177.481 176.000 0.075 0.000 0.944 236 Q CA 2.793 58.623 55.803 0.045 0.000 0.892 236 Q CB 0.119 28.876 28.738 0.031 0.000 0.983 236 Q HN 0.555 8.865 8.270 0.066 0.000 0.482 237 D N -0.788 119.695 120.400 0.139 0.000 2.271 237 D HA -0.138 4.620 4.640 0.196 0.000 0.206 237 D C 1.172 177.646 176.300 0.289 0.000 0.967 237 D CA 3.423 57.573 54.000 0.250 0.000 0.867 237 D CB -0.180 40.844 40.800 0.373 0.000 0.960 237 D HN 0.070 8.471 8.370 0.144 0.056 0.509 238 D N -0.879 119.651 120.400 0.217 0.000 2.123 238 D HA -0.268 4.541 4.640 0.283 0.000 0.196 238 D C 1.879 178.256 176.300 0.128 0.000 0.992 238 D CA 3.038 57.158 54.000 0.201 0.000 0.833 238 D CB -0.205 40.666 40.800 0.118 0.000 0.954 238 D HN 0.030 8.463 8.370 0.177 0.043 0.455 239 I N -1.032 119.585 120.570 0.078 0.000 2.099 239 I HA -0.517 3.654 4.170 0.001 0.000 0.239 239 I C 0.906 177.029 176.117 0.010 0.000 1.066 239 I CA 3.630 64.944 61.300 0.024 0.000 1.324 239 I CB 0.098 38.106 38.000 0.013 0.000 1.037 239 I HN -0.705 7.470 8.210 0.076 0.082 0.401 240 N N -2.257 116.478 118.700 0.058 0.000 3.091 240 N HA -0.077 4.639 4.740 -0.040 0.000 0.301 240 N C -0.976 174.675 175.510 0.235 0.000 1.325 240 N CA 0.603 53.683 53.050 0.050 0.000 1.143 240 N CB -0.577 37.908 38.487 -0.004 0.000 1.450 240 N HN -0.608 7.819 8.380 0.078 0.000 0.542 241 G N -1.824 107.093 108.800 0.196 0.000 4.120 241 G HA2 0.148 4.313 3.960 0.341 0.000 0.195 241 G HA3 0.148 4.341 3.960 0.284 -0.062 0.195 241 G C -0.574 174.406 174.900 0.134 0.000 1.420 241 G CA 1.064 46.314 45.100 0.250 0.000 0.981 241 G HN -0.221 7.997 8.290 0.088 0.124 0.496 242 I N 2.538 123.181 120.570 0.121 0.000 2.830 242 I HA -0.161 4.122 4.170 0.190 0.000 0.263 242 I C 0.114 176.101 176.117 -0.217 0.000 1.230 242 I CA 1.122 62.490 61.300 0.113 0.000 1.480 242 I CB 0.641 38.794 38.000 0.255 0.000 1.095 242 I HN 0.307 8.492 8.210 0.154 0.118 0.455 243 Q N -2.891 116.617 119.800 -0.487 0.000 2.253 243 Q HA -0.143 2.368 4.340 -3.049 0.000 0.210 243 Q C -0.248 175.186 176.000 -0.943 0.000 0.907 243 Q CA 0.841 55.788 55.803 -1.427 0.000 0.948 243 Q CB -0.402 27.918 28.738 -0.698 0.000 1.033 243 Q HN -0.498 7.588 8.270 -0.229 0.047 0.471 244 S N -0.975 114.553 115.700 -0.287 0.000 2.830 244 S HA 0.095 4.647 4.470 0.136 0.000 0.249 244 S C 1.130 175.850 174.600 0.200 0.000 1.084 244 S CA 1.456 59.704 58.200 0.081 0.000 0.852 244 S CB 1.282 64.607 63.200 0.207 0.000 0.802 244 S HN -0.477 7.583 8.310 -0.200 0.130 0.481 245 L N 3.137 124.461 121.223 0.167 0.000 1.963 245 L HA -0.284 4.161 4.340 0.175 0.000 0.220 245 L C 2.011 179.050 176.870 0.283 0.000 1.076 245 L CA 3.102 58.066 54.840 0.205 0.000 0.772 245 L CB -0.672 41.518 42.059 0.220 0.000 0.892 245 L HN -0.530 7.762 8.230 0.103 0.000 0.435 246 Y N -3.262 117.098 120.300 0.100 0.000 2.809 246 Y HA -0.069 4.505 4.550 0.040 0.000 0.329 246 Y C 0.775 176.710 175.900 0.059 0.000 1.202 246 Y CA -1.901 56.240 58.100 0.068 0.000 1.334 246 Y CB -3.261 35.247 38.460 0.080 0.000 1.027 246 Y HN -0.524 8.069 8.280 0.522 0.000 0.512 247 G N 0.997 110.011 108.800 0.358 0.000 2.505 247 G HA2 -0.275 3.864 3.960 0.298 0.000 0.220 247 G HA3 -0.275 3.834 3.960 0.200 -0.029 0.220 247 G C -1.531 173.433 174.900 0.106 0.000 1.145 247 G CA 0.860 46.101 45.100 0.235 0.000 0.761 247 G HN 0.009 8.276 8.290 0.330 0.221 0.571 248 P HA 0.000 4.447 4.420 0.045 0.000 0.216 248 P CA 0.000 63.123 63.100 0.038 0.000 0.800 248 P CB 0.000 31.724 31.700 0.039 0.000 0.726