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 1x67_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMAA NLSRNGPALQ EAYVRVVTEK SPTDWALFTY EGNSNDIRVA DATA SEQUENCE GTGEGGLEEM VEELNSGKVM YAFCRVKDPN SGLPKFVLIN WTGEGVNDVR DATA SEQUENCE KGACASHVST MASFLKGAHV TINARAEEDV EPECIMEKVA SGPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.899 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 2 S N 3.324 119.022 115.700 -0.002 0.000 2.414 2 S HA 0.376 4.844 4.470 -0.003 0.000 0.290 2 S C -0.200 174.398 174.600 -0.003 0.000 1.160 2 S CA 0.663 58.861 58.200 -0.003 0.000 1.069 2 S CB 0.250 63.447 63.200 -0.004 0.000 1.012 2 S HN 0.178 8.486 8.310 -0.003 0.000 0.510 3 S N 6.143 121.841 115.700 -0.002 0.000 3.313 3 S HA 0.147 4.616 4.470 -0.002 0.000 0.247 3 S C 1.237 175.835 174.600 -0.002 0.000 1.058 3 S CA 0.252 58.451 58.200 -0.002 0.000 0.794 3 S CB 0.552 63.752 63.200 -0.001 0.000 0.842 3 S HN 0.424 8.732 8.310 -0.002 0.000 0.526 4 G N 3.445 112.245 108.800 -0.001 0.000 2.561 4 G HA2 -0.081 3.878 3.960 -0.001 0.000 0.208 4 G HA3 -0.081 3.879 3.960 0.001 0.000 0.208 4 G C -0.249 174.648 174.900 -0.005 0.000 1.510 4 G CA 0.628 45.727 45.100 -0.001 0.000 0.941 4 G HN 0.524 8.814 8.290 -0.001 0.000 0.478 5 S N -2.530 113.166 115.700 -0.007 0.000 2.707 5 S HA 0.020 4.483 4.470 -0.012 0.000 0.224 5 S C 0.084 174.675 174.600 -0.014 0.000 0.931 5 S CA -0.120 58.073 58.200 -0.012 0.000 1.243 5 S CB 0.921 64.111 63.200 -0.016 0.000 0.949 5 S HN -0.155 8.152 8.310 -0.005 0.000 0.384 6 S N 0.878 116.570 115.700 -0.013 0.000 3.640 6 S HA 0.171 4.633 4.470 -0.013 0.000 0.246 6 S C -0.882 173.715 174.600 -0.005 0.000 1.133 6 S CA 1.120 59.312 58.200 -0.014 0.000 0.882 6 S CB 1.051 64.236 63.200 -0.026 0.000 1.015 6 S HN -0.037 8.267 8.310 -0.009 0.000 0.469 7 G N 0.857 109.658 108.800 0.001 0.000 2.519 7 G HA2 -0.121 3.847 3.960 0.014 0.000 0.229 7 G HA3 -0.121 3.847 3.960 0.013 0.000 0.229 7 G C -1.342 173.576 174.900 0.031 0.000 1.333 7 G CA -0.324 44.784 45.100 0.014 0.000 0.939 7 G HN -0.086 8.202 8.290 -0.003 0.000 0.501 8 M N -1.626 117.995 119.600 0.034 0.000 4.045 8 M HA -0.371 4.152 4.480 0.072 0.000 0.157 8 M C -3.352 172.993 176.300 0.075 0.000 1.532 8 M CA 0.549 55.897 55.300 0.079 0.000 1.096 8 M CB 0.365 33.031 32.600 0.109 0.000 1.346 8 M HN -0.041 8.260 8.290 0.019 0.000 0.192 9 A N 1.266 124.055 122.820 -0.052 0.000 2.544 9 A HA 0.332 4.304 4.320 -0.581 0.000 0.291 9 A C -2.162 175.029 177.584 -0.655 0.000 1.055 9 A CA -0.380 51.416 52.037 -0.402 0.000 0.651 9 A CB 2.171 21.054 19.000 -0.196 0.000 1.296 9 A HN -0.057 8.075 8.150 -0.030 0.000 0.431 10 A N -0.202 122.076 122.820 -0.903 0.000 2.520 10 A HA -0.147 3.969 4.320 -0.341 0.000 0.235 10 A C -1.094 176.333 177.584 -0.261 0.000 1.065 10 A CA 0.363 52.120 52.037 -0.467 0.000 0.764 10 A CB 0.325 19.128 19.000 -0.328 0.000 1.002 10 A HN 0.428 8.004 8.150 -0.957 0.000 0.502 11 N N 1.064 119.660 118.700 -0.173 0.000 2.513 11 N HA -0.102 4.548 4.740 -0.150 0.000 0.196 11 N C -0.282 175.105 175.510 -0.204 0.000 1.041 11 N CA 0.598 53.558 53.050 -0.150 0.000 0.916 11 N CB 1.023 39.460 38.487 -0.084 0.000 1.172 11 N HN 0.038 8.343 8.380 -0.125 0.000 0.444 12 L N -4.057 117.034 121.223 -0.219 0.000 4.001 12 L HA -0.400 3.771 4.340 -0.280 0.000 0.413 12 L C -0.038 176.676 176.870 -0.261 0.000 1.185 12 L CA 1.137 55.788 54.840 -0.314 0.000 0.963 12 L CB -1.957 39.779 42.059 -0.537 0.000 1.976 12 L HN 0.084 8.215 8.230 -0.164 0.000 0.939 13 S N -2.292 113.308 115.700 -0.167 0.000 2.444 13 S HA -0.160 4.222 4.470 -0.146 0.000 0.223 13 S C 2.141 176.687 174.600 -0.091 0.000 1.054 13 S CA 3.004 61.129 58.200 -0.126 0.000 0.947 13 S CB 0.452 63.595 63.200 -0.095 0.000 0.850 13 S HN 0.097 8.286 8.310 -0.139 0.038 0.527 14 R N 2.249 122.709 120.500 -0.066 0.000 2.096 14 R HA -0.232 4.088 4.340 -0.033 0.000 0.240 14 R C 0.757 177.034 176.300 -0.039 0.000 1.139 14 R CA 2.748 58.825 56.100 -0.039 0.000 0.952 14 R CB -0.349 29.940 30.300 -0.019 0.000 0.854 14 R HN 0.209 8.440 8.270 -0.066 0.000 0.436 15 N N -1.743 116.926 118.700 -0.052 0.000 2.558 15 N HA 0.270 5.000 4.740 -0.017 0.000 0.281 15 N C 0.123 175.588 175.510 -0.076 0.000 1.219 15 N CA -0.510 52.518 53.050 -0.037 0.000 0.942 15 N CB 0.041 38.524 38.487 -0.006 0.000 1.241 15 N HN -0.384 7.956 8.380 -0.067 0.000 0.511 16 G N 2.812 111.554 108.800 -0.097 0.000 2.639 16 G HA2 -0.212 3.749 3.960 -0.223 0.000 0.216 16 G HA3 -0.212 3.683 3.960 -0.109 0.000 0.216 16 G C -1.346 173.515 174.900 -0.066 0.000 1.267 16 G CA 2.970 47.993 45.100 -0.129 0.000 0.801 16 G HN 0.076 8.168 8.290 -0.080 0.150 0.592 17 P HA -0.208 4.229 4.420 0.029 0.000 0.216 17 P C 1.200 178.530 177.300 0.050 0.000 1.153 17 P CA 2.642 65.753 63.100 0.018 0.000 0.858 17 P CB -0.625 31.082 31.700 0.011 0.000 0.789 18 A N -2.578 120.268 122.820 0.044 0.000 1.841 18 A HA -0.308 4.057 4.320 0.075 0.000 0.216 18 A C 2.025 179.707 177.584 0.163 0.000 1.199 18 A CA 2.780 54.866 52.037 0.082 0.000 0.621 18 A CB -0.485 18.554 19.000 0.066 0.000 0.835 18 A HN -0.169 7.980 8.150 0.019 0.012 0.445 19 L N -1.771 119.541 121.223 0.148 0.000 1.990 19 L HA -0.574 4.080 4.340 0.522 0.000 0.213 19 L C 2.372 179.474 176.870 0.387 0.000 1.072 19 L CA 3.413 58.401 54.840 0.247 0.000 0.755 19 L CB -0.431 41.550 42.059 -0.130 0.000 0.889 19 L HN 0.044 8.306 8.230 0.053 0.000 0.432 20 Q N -1.530 118.469 119.800 0.332 0.000 2.112 20 Q HA -0.561 4.126 4.340 0.578 0.000 0.206 20 Q C 2.071 178.231 176.000 0.265 0.000 0.987 20 Q CA 3.359 59.395 55.803 0.387 0.000 0.858 20 Q CB -0.178 28.706 28.738 0.242 0.000 0.905 20 Q HN 0.032 8.388 8.270 0.143 0.000 0.420 21 E N -0.059 120.254 120.200 0.189 0.000 2.049 21 E HA -0.397 4.008 4.350 0.092 0.000 0.198 21 E C 2.111 178.796 176.600 0.142 0.000 1.007 21 E CA 3.106 59.582 56.400 0.127 0.000 0.809 21 E CB -0.284 29.470 29.700 0.090 0.000 0.749 21 E HN -0.025 8.248 8.360 0.171 0.190 0.450 22 A N -2.845 120.113 122.820 0.232 0.000 2.019 22 A HA -0.262 4.118 4.320 0.099 0.000 0.219 22 A C 1.423 179.197 177.584 0.316 0.000 1.164 22 A CA 3.024 55.213 52.037 0.253 0.000 0.644 22 A CB -0.499 18.712 19.000 0.352 0.000 0.805 22 A HN -0.304 8.013 8.150 0.279 0.000 0.449 23 Y N -1.893 118.490 120.300 0.137 0.000 2.420 23 Y HA -0.182 4.376 4.550 0.013 0.000 0.292 23 Y C 0.939 176.795 175.900 -0.074 0.000 1.119 23 Y CA 2.160 60.210 58.100 -0.084 0.000 1.229 23 Y CB 0.309 38.464 38.460 -0.508 0.000 1.026 23 Y HN -0.871 7.471 8.280 0.365 0.157 0.554 24 V N 0.623 120.469 119.914 -0.113 0.000 2.591 24 V HA -0.555 3.361 4.120 -0.340 0.000 0.249 24 V C 1.551 177.564 176.094 -0.137 0.000 1.053 24 V CA 4.168 66.362 62.300 -0.177 0.000 1.068 24 V CB -0.374 31.424 31.823 -0.041 0.000 0.689 24 V HN 0.192 8.271 8.190 0.061 0.147 0.462 25 R N -1.054 119.405 120.500 -0.069 0.000 2.062 25 R HA -0.244 4.064 4.340 -0.053 0.000 0.226 25 R C 1.709 177.973 176.300 -0.060 0.000 1.125 25 R CA 3.378 59.444 56.100 -0.056 0.000 0.966 25 R CB -0.003 30.267 30.300 -0.050 0.000 0.861 25 R HN -0.626 7.629 8.270 -0.026 0.000 0.433 26 V N -3.523 116.368 119.914 -0.039 0.000 2.568 26 V HA -0.349 3.920 4.120 -0.028 -0.166 0.253 26 V C 1.409 177.469 176.094 -0.056 0.000 1.072 26 V CA 2.915 65.205 62.300 -0.016 0.000 1.084 26 V CB 0.360 32.274 31.823 0.151 0.000 0.676 26 V HN -0.708 7.480 8.190 -0.005 0.000 0.469 27 V N -8.249 111.561 119.914 -0.174 0.000 3.174 27 V HA 0.018 4.199 4.120 0.101 0.000 0.254 27 V C -0.271 175.847 176.094 0.039 0.000 1.120 27 V CA 1.001 63.215 62.300 -0.143 0.000 1.114 27 V CB 0.272 31.772 31.823 -0.537 0.000 0.756 27 V HN -1.022 6.995 8.190 -0.238 0.031 0.467 28 T N 2.348 116.885 114.554 -0.029 0.000 2.738 28 T HA 0.145 4.507 4.350 0.019 0.000 0.298 28 T C -0.100 174.602 174.700 0.002 0.000 0.962 28 T CA -0.166 61.931 62.100 -0.005 0.000 0.972 28 T CB 0.490 69.341 68.868 -0.027 0.000 0.928 28 T HN -0.995 7.074 8.240 -0.077 0.125 0.474 29 E N 5.934 126.144 120.200 0.016 0.000 2.268 29 E HA -0.332 4.020 4.350 0.004 0.000 0.195 29 E C 0.227 176.824 176.600 -0.005 0.000 0.995 29 E CA 1.997 58.401 56.400 0.005 0.000 0.836 29 E CB -0.076 29.627 29.700 0.005 0.000 0.763 29 E HN 0.436 8.812 8.360 0.027 0.000 0.491 30 K N -0.548 119.849 120.400 -0.005 0.000 2.020 30 K HA -0.192 4.124 4.320 -0.007 0.000 0.212 30 K C 0.246 176.838 176.600 -0.014 0.000 1.050 30 K CA 1.879 58.160 56.287 -0.008 0.000 0.929 30 K CB -0.096 32.399 32.500 -0.007 0.000 0.714 30 K HN -0.024 8.181 8.250 -0.002 0.044 0.443 31 S N -2.384 113.304 115.700 -0.020 0.000 2.652 31 S HA 0.258 4.713 4.470 -0.024 0.000 0.270 31 S C -2.367 172.212 174.600 -0.035 0.000 1.243 31 S CA -2.241 55.943 58.200 -0.028 0.000 0.999 31 S CB 0.794 63.974 63.200 -0.033 0.000 0.973 31 S HN -0.484 7.814 8.310 -0.020 0.000 0.544 32 P HA 0.079 4.476 4.420 -0.037 0.000 0.274 32 P C -1.837 175.410 177.300 -0.088 0.000 1.470 32 P CA -0.405 62.664 63.100 -0.050 0.000 1.001 32 P CB -0.523 31.151 31.700 -0.043 0.000 1.332 33 T N 4.146 118.647 114.554 -0.088 0.000 3.798 33 T HA 0.132 4.466 4.350 -0.237 -0.127 0.339 33 T C -1.910 172.733 174.700 -0.094 0.000 0.967 33 T CA 0.325 62.336 62.100 -0.150 0.000 1.046 33 T CB 3.309 72.090 68.868 -0.145 0.000 1.092 33 T HN -0.370 7.836 8.240 -0.056 0.000 0.465 34 D N 6.081 126.431 120.400 -0.084 0.000 2.422 34 D HA 0.350 5.007 4.640 0.028 0.000 0.218 34 D C -1.825 174.561 176.300 0.143 0.000 1.047 34 D CA 0.699 54.732 54.000 0.056 0.000 0.885 34 D CB 2.876 43.770 40.800 0.156 0.000 1.035 34 D HN 0.379 8.524 8.370 -0.177 0.119 0.502 35 W N -4.259 117.033 121.300 -0.013 0.000 3.060 35 W HA 0.766 5.627 4.660 0.002 -0.200 0.346 35 W C -2.759 173.777 176.519 0.029 0.000 1.194 35 W CA -1.915 55.432 57.345 0.003 0.000 1.105 35 W CB 2.762 32.212 29.460 -0.017 0.000 1.487 35 W HN -0.428 7.528 8.180 -0.373 0.000 0.592 36 A N -1.489 121.535 122.820 0.341 0.000 2.511 36 A HA 0.341 4.622 4.320 -0.341 -0.166 0.292 36 A C -2.476 175.138 177.584 0.050 0.000 1.045 36 A CA 0.186 52.229 52.037 0.011 0.000 0.870 36 A CB 2.124 21.173 19.000 0.082 0.000 1.361 36 A HN 0.226 8.725 8.150 0.581 0.000 0.396 37 L N 2.923 124.088 121.223 -0.096 0.000 2.322 37 L HA 0.906 5.567 4.340 0.150 -0.231 0.279 37 L C -1.562 175.020 176.870 -0.480 0.000 1.036 37 L CA -1.524 53.281 54.840 -0.058 0.000 0.807 37 L CB 3.760 45.896 42.059 0.128 0.000 1.226 37 L HN 0.798 8.870 8.230 -0.084 0.107 0.433 38 F N 1.764 121.848 119.950 0.224 0.000 2.579 38 F HA 0.727 5.480 4.527 0.127 -0.150 0.325 38 F C -0.625 175.271 175.800 0.161 0.000 1.162 38 F CA -1.115 56.986 58.000 0.168 0.000 0.946 38 F CB 3.269 42.358 39.000 0.148 0.000 1.211 38 F HN 0.240 8.763 8.300 0.371 0.000 0.447 39 T N 1.818 116.509 114.554 0.228 0.000 2.907 39 T HA 0.495 4.932 4.350 0.145 0.000 0.290 39 T C -1.062 173.693 174.700 0.091 0.000 1.066 39 T CA -2.697 59.500 62.100 0.162 0.000 1.012 39 T CB 2.935 71.922 68.868 0.198 0.000 1.184 39 T HN 0.328 8.685 8.240 0.195 0.000 0.522 40 Y N 1.229 121.641 120.300 0.187 0.000 2.385 40 Y HA 0.037 4.885 4.550 0.149 -0.209 0.346 40 Y C 0.158 176.123 175.900 0.108 0.000 1.270 40 Y CA 1.732 59.918 58.100 0.144 0.000 1.472 40 Y CB 0.225 38.761 38.460 0.127 0.000 1.354 40 Y HN 0.653 9.166 8.280 0.388 0.000 0.611 41 E N 0.940 121.292 120.200 0.253 0.000 2.021 41 E HA -0.150 4.280 4.350 0.133 0.000 0.191 41 E C 0.543 177.224 176.600 0.134 0.000 0.971 41 E CA 1.308 57.801 56.400 0.154 0.000 0.825 41 E CB 0.927 30.694 29.700 0.112 0.000 0.788 41 E HN -0.047 8.487 8.360 0.290 0.000 0.460 42 G N -2.255 106.616 108.800 0.118 0.000 2.930 42 G HA2 0.246 4.250 3.960 0.073 0.000 0.209 42 G HA3 0.246 4.242 3.960 0.061 0.000 0.209 42 G C -1.546 173.390 174.900 0.059 0.000 2.018 42 G CA -0.173 44.974 45.100 0.078 0.000 0.751 42 G HN 0.097 8.464 8.290 0.128 0.000 0.770 43 N N 0.049 118.769 118.700 0.033 0.000 2.351 43 N HA 0.307 5.027 4.740 -0.032 0.000 0.254 43 N C -1.154 174.349 175.510 -0.010 0.000 1.241 43 N CA -0.260 52.786 53.050 -0.006 0.000 0.883 43 N CB 1.016 39.498 38.487 -0.008 0.000 1.202 43 N HN 0.116 8.519 8.380 0.038 0.000 0.512 44 S N -0.528 115.190 115.700 0.030 0.000 2.709 44 S HA 0.206 4.691 4.470 0.025 0.000 0.302 44 S C -1.217 173.461 174.600 0.130 0.000 1.127 44 S CA -1.321 56.910 58.200 0.052 0.000 0.905 44 S CB 2.682 65.915 63.200 0.054 0.000 1.151 44 S HN -0.572 7.711 8.310 0.062 0.064 0.510 45 N N 2.127 120.923 118.700 0.159 0.000 2.406 45 N HA -0.165 4.864 4.740 0.482 0.000 0.265 45 N C -0.996 174.641 175.510 0.212 0.000 1.203 45 N CA 0.472 53.693 53.050 0.284 0.000 0.945 45 N CB -0.432 38.182 38.487 0.211 0.000 1.165 45 N HN 0.058 8.504 8.380 0.110 0.000 0.485 46 D N 2.220 122.802 120.400 0.303 0.000 2.229 46 D HA 0.004 4.665 4.640 0.034 0.000 0.209 46 D C -1.412 174.937 176.300 0.082 0.000 1.295 46 D CA 0.005 54.081 54.000 0.125 0.000 0.913 46 D CB 2.312 43.168 40.800 0.093 0.000 1.581 46 D HN -0.249 8.475 8.370 0.589 0.000 0.502 47 I N 2.602 123.129 120.570 -0.072 0.000 2.529 47 I HA -0.098 3.940 4.170 -0.220 0.000 0.284 47 I C -0.974 175.119 176.117 -0.040 0.000 1.082 47 I CA -0.335 60.873 61.300 -0.153 0.000 1.406 47 I CB -0.357 37.491 38.000 -0.253 0.000 1.405 47 I HN 0.155 8.306 8.210 -0.099 0.000 0.548 48 R N 3.827 124.369 120.500 0.070 0.000 2.831 48 R HA 0.498 4.911 4.340 0.121 0.000 0.266 48 R C -2.221 174.239 176.300 0.267 0.000 1.051 48 R CA -2.008 54.177 56.100 0.141 0.000 0.943 48 R CB 2.657 33.013 30.300 0.093 0.000 1.228 48 R HN 0.592 8.787 8.270 0.071 0.118 0.467 49 V N 0.280 120.331 119.914 0.227 0.000 2.740 49 V HA -0.090 4.137 4.120 -0.021 -0.119 0.303 49 V C -0.322 175.775 176.094 0.005 0.000 1.054 49 V CA 1.564 63.910 62.300 0.077 0.000 1.106 49 V CB 0.346 32.189 31.823 0.035 0.000 0.957 49 V HN 0.274 8.573 8.190 0.182 0.000 0.486 50 A N 6.418 129.187 122.820 -0.085 0.000 2.009 50 A HA 0.356 4.692 4.320 0.026 0.000 0.197 50 A C -1.176 176.411 177.584 0.004 0.000 1.471 50 A CA 0.109 52.143 52.037 -0.005 0.000 0.973 50 A CB 2.793 21.816 19.000 0.037 0.000 1.020 50 A HN 0.548 8.545 8.150 -0.255 0.000 0.476 51 G N -2.019 106.757 108.800 -0.039 0.000 2.655 51 G HA2 0.117 4.068 3.960 -0.015 0.000 0.296 51 G HA3 0.117 4.413 3.960 0.300 -0.157 0.296 51 G C -2.871 171.828 174.900 -0.335 0.000 1.485 51 G CA 0.419 45.539 45.100 0.034 0.000 0.869 51 G HN -0.715 7.477 8.290 -0.164 0.000 0.540 52 T N -2.431 111.717 114.554 -0.677 0.000 3.041 52 T HA 0.244 3.442 4.350 -1.920 0.000 0.321 52 T C -1.054 172.995 174.700 -1.085 0.000 1.184 52 T CA -1.945 59.442 62.100 -1.189 0.000 1.050 52 T CB 2.277 70.791 68.868 -0.591 0.000 1.159 52 T HN -0.189 7.832 8.240 -0.365 0.000 0.469 53 G N 2.246 110.159 108.800 -1.478 0.000 2.506 53 G HA2 0.061 3.800 3.960 -0.368 0.000 0.292 53 G HA3 0.061 3.890 3.960 -0.218 0.000 0.292 53 G C -1.985 172.663 174.900 -0.420 0.000 1.425 53 G CA 0.180 44.921 45.100 -0.599 0.000 0.788 53 G HN -0.485 6.471 8.290 -2.223 0.000 0.490 54 E N -0.100 120.071 120.200 -0.048 0.000 2.423 54 E HA 0.154 4.614 4.350 0.027 -0.094 0.198 54 E C 0.123 176.833 176.600 0.183 0.000 1.038 54 E CA -0.698 55.732 56.400 0.050 0.000 1.011 54 E CB 0.277 29.981 29.700 0.007 0.000 1.118 54 E HN 0.339 8.689 8.360 -0.017 0.000 0.451 55 G N -1.066 107.959 108.800 0.375 0.000 2.509 55 G HA2 -0.063 3.990 3.960 0.155 0.000 0.218 55 G HA3 -0.063 4.067 3.960 0.283 0.000 0.218 55 G C -0.508 174.494 174.900 0.169 0.000 1.124 55 G CA -0.120 45.136 45.100 0.259 0.000 0.776 55 G HN -0.345 8.218 8.290 0.607 0.091 0.547 56 G N -0.414 108.554 108.800 0.281 0.000 2.475 56 G HA2 -0.295 3.923 3.960 0.174 0.000 0.223 56 G HA3 -0.295 3.705 3.960 0.067 0.000 0.223 56 G C 0.055 174.965 174.900 0.017 0.000 1.201 56 G CA -0.035 45.151 45.100 0.143 0.000 0.962 56 G HN -0.659 7.922 8.290 0.555 0.042 0.586 57 L N 3.169 124.363 121.223 -0.048 0.000 2.354 57 L HA 0.059 4.318 4.340 -0.136 0.000 0.212 57 L C 1.723 178.476 176.870 -0.195 0.000 1.091 57 L CA 1.468 56.239 54.840 -0.115 0.000 0.828 57 L CB 0.352 42.377 42.059 -0.057 0.000 0.973 57 L HN 0.313 8.530 8.230 -0.022 0.000 0.461 58 E N -1.492 118.615 120.200 -0.155 0.000 2.106 58 E HA -0.400 3.861 4.350 -0.148 0.000 0.192 58 E C 1.735 178.183 176.600 -0.253 0.000 0.984 58 E CA 3.576 59.880 56.400 -0.161 0.000 0.806 58 E CB -0.373 29.270 29.700 -0.096 0.000 0.750 58 E HN 0.290 8.589 8.360 -0.103 0.000 0.458 59 E N -1.706 118.297 120.200 -0.328 0.000 2.158 59 E HA -0.184 3.978 4.350 -0.313 0.000 0.191 59 E C 1.623 177.639 176.600 -0.973 0.000 0.982 59 E CA 2.325 58.447 56.400 -0.464 0.000 0.823 59 E CB -0.290 29.272 29.700 -0.229 0.000 0.766 59 E HN -0.200 8.003 8.360 -0.262 0.000 0.468 60 M N -0.535 118.332 119.600 -1.222 0.000 2.067 60 M HA -0.242 2.941 4.480 -2.161 0.000 0.260 60 M C 1.969 177.833 176.300 -0.726 0.000 1.069 60 M CA 3.234 57.761 55.300 -1.288 0.000 1.117 60 M CB 0.016 32.197 32.600 -0.698 0.000 1.334 60 M HN -0.735 6.923 8.290 -0.916 0.082 0.407 61 V N -4.386 115.228 119.914 -0.499 0.000 2.626 61 V HA -0.305 3.528 4.120 -0.477 0.000 0.252 61 V C 1.036 176.889 176.094 -0.401 0.000 1.067 61 V CA 3.273 65.326 62.300 -0.412 0.000 1.081 61 V CB -1.049 30.616 31.823 -0.263 0.000 0.686 61 V HN -0.308 7.615 8.190 -0.446 0.000 0.468 62 E N -2.661 117.314 120.200 -0.375 0.000 2.204 62 E HA -0.226 3.993 4.350 -0.218 0.000 0.194 62 E C 0.882 177.313 176.600 -0.281 0.000 0.989 62 E CA 2.082 58.315 56.400 -0.279 0.000 0.824 62 E CB -0.015 29.544 29.700 -0.235 0.000 0.756 62 E HN -0.616 7.365 8.360 -0.422 0.126 0.477 63 E N -3.081 116.891 120.200 -0.381 0.000 2.230 63 E HA -0.051 4.186 4.350 -0.188 0.000 0.192 63 E C 0.957 177.368 176.600 -0.315 0.000 0.987 63 E CA -0.065 56.162 56.400 -0.289 0.000 0.841 63 E CB 0.945 30.471 29.700 -0.290 0.000 0.783 63 E HN -0.662 7.247 8.360 -0.514 0.143 0.481 64 L N 0.122 121.036 121.223 -0.513 0.000 2.584 64 L HA -0.317 3.533 4.340 -0.818 0.000 0.272 64 L C -0.691 175.888 176.870 -0.485 0.000 1.195 64 L CA 0.636 54.969 54.840 -0.844 0.000 0.920 64 L CB -0.643 40.489 42.059 -1.546 0.000 1.173 64 L HN -0.845 6.952 8.230 -0.542 0.108 0.489 65 N N 4.185 122.780 118.700 -0.174 0.000 2.437 65 N HA 0.180 4.961 4.740 0.069 0.000 0.259 65 N C -0.592 175.213 175.510 0.492 0.000 0.983 65 N CA -1.203 51.928 53.050 0.135 0.000 0.937 65 N CB 2.428 40.985 38.487 0.116 0.000 1.122 65 N HN -0.275 7.984 8.380 -0.201 0.000 0.499 66 S N 6.682 122.649 115.700 0.445 0.000 2.503 66 S HA -0.090 4.696 4.470 0.527 0.000 0.317 66 S C -0.040 174.667 174.600 0.178 0.000 1.162 66 S CA 1.121 59.558 58.200 0.395 0.000 1.124 66 S CB -0.455 62.905 63.200 0.267 0.000 1.207 66 S HN 0.668 9.153 8.310 0.292 0.000 0.538 67 G N 3.466 112.346 108.800 0.133 0.000 3.509 67 G HA2 -0.138 3.827 3.960 0.008 0.000 0.220 67 G HA3 -0.138 3.866 3.960 0.073 0.000 0.220 67 G C -1.787 173.150 174.900 0.062 0.000 0.951 67 G CA -0.036 45.100 45.100 0.061 0.000 0.844 67 G HN -0.139 8.245 8.290 0.157 0.000 0.568 68 K N 0.540 121.026 120.400 0.144 0.000 2.375 68 K HA 0.427 4.798 4.320 0.085 0.000 0.249 68 K C -1.437 175.283 176.600 0.200 0.000 0.942 68 K CA -1.532 54.848 56.287 0.154 0.000 0.806 68 K CB 3.398 36.014 32.500 0.193 0.000 1.227 68 K HN -0.650 7.749 8.250 0.249 0.000 0.430 69 V N 3.462 123.480 119.914 0.173 0.000 2.508 69 V HA -0.018 4.271 4.120 0.028 -0.152 0.281 69 V C -0.437 175.810 176.094 0.255 0.000 1.041 69 V CA 0.664 63.056 62.300 0.153 0.000 1.016 69 V CB 0.007 31.909 31.823 0.131 0.000 0.984 69 V HN 0.443 8.727 8.190 0.157 0.000 0.478 70 M N 4.601 124.335 119.600 0.223 0.000 2.704 70 M HA 0.448 5.167 4.480 0.217 -0.109 0.284 70 M C -1.907 174.387 176.300 -0.010 0.000 1.275 70 M CA -1.131 54.290 55.300 0.202 0.000 0.811 70 M CB 5.270 38.041 32.600 0.285 0.000 1.741 70 M HN -0.148 8.300 8.290 0.264 0.000 0.458 71 Y N -2.734 117.746 120.300 0.299 0.000 2.350 71 Y HA 0.371 5.247 4.550 0.306 -0.142 0.338 71 Y C -1.020 175.103 175.900 0.372 0.000 0.961 71 Y CA -1.528 56.767 58.100 0.324 0.000 1.100 71 Y CB 2.989 41.621 38.460 0.288 0.000 1.179 71 Y HN -0.206 8.374 8.280 0.501 0.000 0.454 72 A N 3.084 126.176 122.820 0.453 0.000 2.288 72 A HA 0.500 5.215 4.320 0.403 -0.153 0.320 72 A C -2.538 175.354 177.584 0.513 0.000 1.217 72 A CA -2.079 50.196 52.037 0.398 0.000 0.840 72 A CB 2.613 21.745 19.000 0.221 0.000 1.179 72 A HN 0.562 8.959 8.150 0.411 0.000 0.504 73 F N 6.017 126.172 119.950 0.342 0.000 2.434 73 F HA 0.762 5.619 4.527 0.267 -0.170 0.367 73 F C -1.427 174.532 175.800 0.265 0.000 1.093 73 F CA -2.188 55.992 58.000 0.300 0.000 1.085 73 F CB 2.025 41.229 39.000 0.340 0.000 1.322 73 F HN -0.030 8.622 8.300 0.586 0.000 0.452 74 C N 7.109 126.382 119.300 -0.044 0.000 2.349 74 C HA 0.714 5.407 4.460 0.056 -0.199 0.361 74 C C -1.978 172.892 174.990 -0.201 0.000 1.189 74 C CA -2.012 56.981 59.018 -0.041 0.000 2.155 74 C CB 3.452 31.225 27.740 0.055 0.000 2.336 74 C HN 0.126 8.365 8.230 0.016 0.000 0.540 75 R N 3.426 123.877 120.500 -0.081 0.000 2.500 75 R HA 0.836 5.313 4.340 -0.047 -0.165 0.299 75 R C -1.926 174.354 176.300 -0.032 0.000 1.038 75 R CA -1.179 54.896 56.100 -0.043 0.000 0.903 75 R CB 2.236 32.556 30.300 0.032 0.000 1.177 75 R HN 0.093 8.491 8.270 -0.011 -0.134 0.455 76 V N 1.450 121.327 119.914 -0.062 0.000 3.155 76 V HA 0.490 4.585 4.120 -0.043 0.000 0.313 76 V C -2.350 173.682 176.094 -0.104 0.000 1.162 76 V CA -3.680 58.584 62.300 -0.061 0.000 1.048 76 V CB 3.757 35.555 31.823 -0.042 0.000 1.092 76 V HN -0.096 8.046 8.190 -0.080 0.000 0.447 77 K N -1.734 118.615 120.400 -0.086 0.000 2.164 77 K HA 0.395 4.857 4.320 -0.143 -0.228 0.258 77 K C -0.927 175.619 176.600 -0.090 0.000 0.951 77 K CA -1.615 54.611 56.287 -0.103 0.000 0.844 77 K CB 1.604 34.058 32.500 -0.078 0.000 1.099 77 K HN -0.020 8.193 8.250 -0.061 0.000 0.435 78 D N 3.595 123.931 120.400 -0.107 0.000 2.360 78 D HA 0.103 4.699 4.640 -0.073 0.000 0.242 78 D C 0.341 176.607 176.300 -0.057 0.000 1.184 78 D CA -0.471 53.479 54.000 -0.082 0.000 0.930 78 D CB 1.091 41.834 40.800 -0.094 0.000 1.161 78 D HN -0.320 7.968 8.370 -0.136 0.000 0.447 79 P HA -0.027 4.375 4.420 -0.030 0.000 0.215 79 P C -0.325 176.957 177.300 -0.029 0.000 1.157 79 P CA 1.918 65.000 63.100 -0.031 0.000 0.856 79 P CB 0.622 32.308 31.700 -0.022 0.000 0.786 80 N N -2.318 116.365 118.700 -0.028 0.000 2.258 80 N HA -0.069 4.659 4.740 -0.021 0.000 0.183 80 N C 1.442 176.934 175.510 -0.031 0.000 1.029 80 N CA 1.366 54.401 53.050 -0.024 0.000 0.857 80 N CB 0.043 38.519 38.487 -0.018 0.000 1.008 80 N HN 0.312 8.674 8.380 -0.029 0.000 0.433 81 S N 0.443 116.119 115.700 -0.039 0.000 2.382 81 S HA -0.124 4.323 4.470 -0.037 0.000 0.228 81 S C 1.270 175.837 174.600 -0.056 0.000 1.027 81 S CA 1.256 59.427 58.200 -0.048 0.000 0.991 81 S CB 0.567 63.729 63.200 -0.064 0.000 0.823 81 S HN -0.295 7.991 8.310 -0.040 0.000 0.469 82 G N 0.580 109.343 108.800 -0.061 0.000 2.203 82 G HA2 -0.320 3.788 3.960 -0.060 0.000 0.263 82 G HA3 -0.320 3.611 3.960 -0.048 0.000 0.263 82 G C -1.403 173.450 174.900 -0.078 0.000 1.012 82 G CA 0.600 45.663 45.100 -0.061 0.000 0.749 82 G HN -0.210 7.934 8.290 -0.061 0.110 0.512 83 L N -0.927 120.232 121.223 -0.108 0.000 2.334 83 L HA 0.389 4.663 4.340 -0.110 0.000 0.272 83 L C -1.807 174.942 176.870 -0.203 0.000 1.020 83 L CA -3.479 51.279 54.840 -0.138 0.000 0.812 83 L CB 1.195 43.171 42.059 -0.139 0.000 1.264 83 L HN -0.270 7.847 8.230 -0.112 0.045 0.439 84 P HA 0.056 4.495 4.420 -0.222 -0.152 0.269 84 P C -1.344 175.633 177.300 -0.539 0.000 1.263 84 P CA -0.553 62.377 63.100 -0.284 0.000 0.813 84 P CB -0.680 30.896 31.700 -0.207 0.000 0.868 85 K N 4.103 124.185 120.400 -0.529 0.000 2.156 85 K HA 0.254 3.888 4.320 -1.143 0.000 0.250 85 K C -1.176 175.144 176.600 -0.467 0.000 0.955 85 K CA -1.754 54.081 56.287 -0.752 0.000 0.855 85 K CB 2.678 34.802 32.500 -0.626 0.000 1.101 85 K HN 0.764 8.802 8.250 -0.353 0.000 0.434 86 F N -0.225 119.719 119.950 -0.009 0.000 2.420 86 F HA 0.305 4.674 4.527 -0.264 0.000 0.342 86 F C -0.031 175.803 175.800 0.057 0.000 1.113 86 F CA -1.772 56.212 58.000 -0.026 0.000 1.059 86 F CB 0.995 40.116 39.000 0.201 0.000 1.128 86 F HN -0.439 7.779 8.300 -0.137 0.000 0.475 87 V N 1.611 121.593 119.914 0.114 0.000 2.581 87 V HA 0.366 4.617 4.120 0.217 0.000 0.303 87 V C -2.002 174.261 176.094 0.282 0.000 1.041 87 V CA -1.316 61.085 62.300 0.168 0.000 0.907 87 V CB 2.832 34.708 31.823 0.089 0.000 0.994 87 V HN 0.383 8.515 8.190 -0.097 0.000 0.442 88 L N 5.844 127.259 121.223 0.321 0.000 2.349 88 L HA 0.594 5.238 4.340 0.507 0.000 0.278 88 L C -2.311 174.729 176.870 0.284 0.000 0.996 88 L CA -1.741 53.326 54.840 0.377 0.000 0.825 88 L CB 2.914 45.176 42.059 0.338 0.000 1.243 88 L HN -0.164 8.223 8.230 0.262 0.000 0.412 89 I N 5.122 125.875 120.570 0.305 0.000 2.436 89 I HA 0.530 5.053 4.170 0.207 -0.229 0.289 89 I C -1.433 174.835 176.117 0.252 0.000 1.010 89 I CA -1.195 60.254 61.300 0.248 0.000 1.098 89 I CB 3.351 41.488 38.000 0.228 0.000 1.266 89 I HN 0.258 8.691 8.210 0.372 0.000 0.434 90 N N 7.086 125.891 118.700 0.174 0.000 3.083 90 N HA 0.152 4.876 4.740 -0.027 0.000 0.260 90 N C -1.071 174.458 175.510 0.032 0.000 1.163 90 N CA -0.903 52.178 53.050 0.053 0.000 1.060 90 N CB -0.605 37.910 38.487 0.047 0.000 1.345 90 N HN -0.161 8.313 8.380 0.157 0.000 0.515 91 W N 4.063 125.300 121.300 -0.104 0.000 2.443 91 W HA -0.244 4.394 4.660 -0.037 0.000 0.335 91 W C -1.752 174.709 176.519 -0.097 0.000 1.382 91 W CA 0.986 58.287 57.345 -0.073 0.000 1.305 91 W CB 0.461 29.894 29.460 -0.044 0.000 1.283 91 W HN -0.574 7.713 8.180 0.241 0.037 0.567 92 T N 10.158 124.277 114.554 -0.725 0.000 3.068 92 T HA 0.191 4.266 4.350 -0.459 0.000 0.364 92 T C -0.747 173.472 174.700 -0.802 0.000 1.161 92 T CA -0.827 60.912 62.100 -0.602 0.000 1.155 92 T CB 0.956 69.634 68.868 -0.317 0.000 1.060 92 T HN -0.296 7.472 8.240 -0.787 0.000 0.513 93 G N 4.549 112.851 108.800 -0.829 0.000 2.391 93 G HA2 -0.176 3.330 3.960 -0.756 0.000 0.234 93 G HA3 -0.176 3.705 3.960 -0.291 -0.096 0.234 93 G C -0.126 174.585 174.900 -0.314 0.000 1.284 93 G CA 0.027 44.796 45.100 -0.550 0.000 0.873 93 G HN -0.224 7.625 8.290 -0.735 0.000 0.549 94 E N 4.311 124.367 120.200 -0.240 0.000 2.150 94 E HA -0.289 3.965 4.350 -0.161 0.000 0.193 94 E C 2.280 178.823 176.600 -0.096 0.000 0.985 94 E CA 2.209 58.519 56.400 -0.150 0.000 0.814 94 E CB -0.616 29.018 29.700 -0.110 0.000 0.752 94 E HN 0.416 8.628 8.360 -0.247 0.000 0.466 95 G N 0.310 109.067 108.800 -0.072 0.000 2.479 95 G HA2 -0.245 3.695 3.960 -0.034 0.000 0.220 95 G HA3 -0.245 3.702 3.960 -0.022 0.000 0.220 95 G C -0.110 174.762 174.900 -0.047 0.000 1.115 95 G CA 0.447 45.522 45.100 -0.041 0.000 0.757 95 G HN 0.140 8.365 8.290 -0.074 0.020 0.560 96 V N 1.859 121.731 119.914 -0.069 0.000 2.572 96 V HA -0.229 3.860 4.120 -0.053 0.000 0.291 96 V C -0.662 175.394 176.094 -0.065 0.000 1.039 96 V CA 0.332 62.592 62.300 -0.068 0.000 1.055 96 V CB 0.463 32.233 31.823 -0.088 0.000 0.969 96 V HN -0.833 7.145 8.190 -0.093 0.156 0.482 97 N N 6.402 125.069 118.700 -0.054 0.000 2.207 97 N HA -0.221 4.493 4.740 -0.043 0.000 0.223 97 N C 0.201 175.681 175.510 -0.051 0.000 1.339 97 N CA 0.529 53.551 53.050 -0.047 0.000 0.889 97 N CB 1.000 39.463 38.487 -0.040 0.000 1.128 97 N HN 0.037 8.387 8.380 -0.051 0.000 0.456 98 D N -1.777 118.597 120.400 -0.043 0.000 2.183 98 D HA -0.081 4.531 4.640 -0.047 0.000 0.205 98 D C 1.524 177.800 176.300 -0.039 0.000 0.962 98 D CA 2.967 56.943 54.000 -0.041 0.000 0.849 98 D CB -0.504 40.276 40.800 -0.033 0.000 0.978 98 D HN 0.339 8.687 8.370 -0.037 0.000 0.488 99 V N -0.588 119.304 119.914 -0.036 0.000 2.568 99 V HA -0.229 3.874 4.120 -0.028 0.000 0.253 99 V C 1.584 177.652 176.094 -0.044 0.000 1.072 99 V CA 2.700 64.980 62.300 -0.034 0.000 1.084 99 V CB -0.352 31.453 31.823 -0.031 0.000 0.676 99 V HN -0.222 7.947 8.190 -0.034 0.000 0.469 100 R N -2.051 118.416 120.500 -0.055 0.000 2.090 100 R HA -0.210 4.082 4.340 -0.079 0.000 0.219 100 R C 1.472 177.727 176.300 -0.074 0.000 1.100 100 R CA 2.312 58.368 56.100 -0.074 0.000 0.991 100 R CB -0.184 30.066 30.300 -0.084 0.000 0.893 100 R HN 0.093 8.297 8.270 -0.053 0.035 0.443 101 K N -0.408 119.953 120.400 -0.065 0.000 2.160 101 K HA -0.289 3.988 4.320 -0.071 0.000 0.206 101 K C 2.326 178.901 176.600 -0.043 0.000 1.047 101 K CA 3.189 59.439 56.287 -0.062 0.000 0.930 101 K CB -0.162 32.301 32.500 -0.063 0.000 0.720 101 K HN -0.692 7.450 8.250 -0.063 0.071 0.450 102 G N -4.785 103.994 108.800 -0.035 0.000 2.623 102 G HA2 0.050 4.003 3.960 -0.010 0.000 0.214 102 G HA3 0.050 4.000 3.960 -0.016 0.000 0.214 102 G C -0.200 174.692 174.900 -0.014 0.000 1.138 102 G CA 0.616 45.705 45.100 -0.018 0.000 0.794 102 G HN -0.426 7.818 8.290 -0.039 0.022 0.535 103 A N 0.315 123.113 122.820 -0.037 0.000 2.030 103 A HA 0.230 4.545 4.320 -0.008 0.000 0.215 103 A C 0.655 178.183 177.584 -0.093 0.000 1.164 103 A CA 1.560 53.571 52.037 -0.044 0.000 0.697 103 A CB -0.061 18.901 19.000 -0.063 0.000 0.827 103 A HN -0.307 7.639 8.150 -0.050 0.175 0.457 104 C N -4.202 115.030 119.300 -0.112 0.000 2.485 104 C HA 0.000 4.218 4.460 -0.403 0.000 0.277 104 C C 2.062 177.066 174.990 0.024 0.000 1.376 104 C CA 0.178 59.110 59.018 -0.145 0.000 1.759 104 C CB 1.070 28.764 27.740 -0.076 0.000 1.970 104 C HN 0.032 8.212 8.230 -0.083 0.000 0.509 105 A N 1.552 124.396 122.820 0.039 0.000 1.978 105 A HA -0.351 4.026 4.320 0.096 0.000 0.220 105 A C 1.397 179.061 177.584 0.133 0.000 1.170 105 A CA 2.902 54.988 52.037 0.082 0.000 0.636 105 A CB -1.095 17.933 19.000 0.047 0.000 0.810 105 A HN -0.266 7.860 8.150 0.005 0.026 0.448 106 S N -3.565 112.225 115.700 0.150 0.000 2.419 106 S HA -0.284 4.262 4.470 0.127 0.000 0.233 106 S C 2.000 176.761 174.600 0.269 0.000 1.016 106 S CA 3.015 61.328 58.200 0.188 0.000 0.974 106 S CB -0.183 63.134 63.200 0.196 0.000 0.786 106 S HN -0.137 8.217 8.310 0.113 0.024 0.492 107 H N 0.361 119.502 119.070 0.117 0.000 2.436 107 H HA -0.069 4.531 4.556 0.074 0.000 0.294 107 H C 2.091 177.493 175.328 0.123 0.000 1.048 107 H CA 2.057 58.182 56.048 0.128 0.000 1.353 107 H CB 0.456 30.356 29.762 0.229 0.000 1.414 107 H HN -0.409 7.973 8.280 0.421 0.151 0.536 108 V N -0.217 119.888 119.914 0.319 0.000 2.380 108 V HA -0.453 3.908 4.120 0.402 0.000 0.251 108 V C 2.050 178.223 176.094 0.131 0.000 1.063 108 V CA 4.411 66.877 62.300 0.276 0.000 1.055 108 V CB -0.201 31.764 31.823 0.237 0.000 0.657 108 V HN -0.656 7.596 8.190 0.316 0.128 0.455 109 S N -2.325 113.433 115.700 0.097 0.000 2.368 109 S HA -0.253 4.242 4.470 0.043 0.000 0.225 109 S C 1.657 176.254 174.600 -0.005 0.000 1.030 109 S CA 3.880 62.106 58.200 0.042 0.000 0.999 109 S CB -0.389 62.834 63.200 0.038 0.000 0.844 109 S HN -0.153 8.213 8.310 0.123 0.018 0.459 110 T N 4.421 118.959 114.554 -0.027 0.000 2.770 110 T HA -0.308 3.993 4.350 -0.083 0.000 0.263 110 T C 2.040 176.664 174.700 -0.128 0.000 1.039 110 T CA 4.198 66.243 62.100 -0.092 0.000 1.142 110 T CB -0.062 68.720 68.868 -0.143 0.000 0.868 110 T HN -0.595 7.554 8.240 0.005 0.094 0.435 111 M N 0.323 119.820 119.600 -0.171 0.000 2.159 111 M HA -0.277 4.042 4.480 -0.269 0.000 0.263 111 M C 1.851 178.032 176.300 -0.198 0.000 1.063 111 M CA 2.150 57.275 55.300 -0.291 0.000 1.110 111 M CB -0.826 31.354 32.600 -0.699 0.000 1.374 111 M HN 0.217 8.433 8.290 -0.124 0.000 0.411 112 A N -0.889 121.874 122.820 -0.096 0.000 1.892 112 A HA -0.387 3.906 4.320 -0.045 0.000 0.218 112 A C 1.751 179.273 177.584 -0.103 0.000 1.188 112 A CA 3.186 55.190 52.037 -0.056 0.000 0.631 112 A CB -1.089 17.918 19.000 0.012 0.000 0.822 112 A HN 0.298 8.297 8.150 -0.053 0.119 0.447 113 S N -2.126 113.521 115.700 -0.089 0.000 2.368 113 S HA -0.291 4.131 4.470 -0.081 0.000 0.224 113 S C 2.158 176.668 174.600 -0.150 0.000 1.029 113 S CA 2.601 60.745 58.200 -0.092 0.000 0.988 113 S CB 0.104 63.266 63.200 -0.064 0.000 0.838 113 S HN -0.862 7.404 8.310 -0.072 0.000 0.462 114 F N 2.673 122.407 119.950 -0.361 0.000 2.069 114 F HA -0.276 3.981 4.527 -0.451 0.000 0.298 114 F C 0.487 175.793 175.800 -0.823 0.000 1.113 114 F CA 2.232 59.917 58.000 -0.526 0.000 1.214 114 F CB 0.532 39.201 39.000 -0.552 0.000 0.978 114 F HN -0.733 7.456 8.300 -0.060 0.075 0.474 115 L N -1.288 119.328 121.223 -1.011 0.000 2.583 115 L HA 0.037 3.018 4.340 -2.265 0.000 0.239 115 L C -0.788 175.738 176.870 -0.574 0.000 1.347 115 L CA -1.240 52.833 54.840 -1.277 0.000 1.246 115 L CB -2.205 39.242 42.059 -1.021 0.000 1.496 115 L HN -0.078 7.805 8.230 -0.578 0.000 0.413 116 K N 1.036 121.177 120.400 -0.430 0.000 2.156 116 K HA -0.135 4.154 4.320 -0.052 0.000 0.242 116 K C 1.221 177.913 176.600 0.155 0.000 1.033 116 K CA 1.151 57.394 56.287 -0.074 0.000 0.878 116 K CB 0.305 32.778 32.500 -0.046 0.000 1.057 116 K HN -0.649 7.127 8.250 -0.673 0.069 0.505 117 G N -4.021 104.909 108.800 0.217 0.000 2.241 117 G HA2 -0.288 3.847 3.960 0.292 0.000 0.244 117 G HA3 -0.288 4.088 3.960 0.693 0.000 0.244 117 G C -0.981 174.226 174.900 0.513 0.000 0.998 117 G CA 0.455 45.821 45.100 0.443 0.000 0.621 117 G HN 0.250 8.613 8.290 0.122 0.000 0.519 118 A N 1.549 124.629 122.820 0.434 0.000 2.512 118 A HA -0.200 4.561 4.320 0.594 -0.085 0.278 118 A C 0.410 178.152 177.584 0.263 0.000 1.128 118 A CA 0.639 52.934 52.037 0.429 0.000 0.818 118 A CB -0.586 18.615 19.000 0.335 0.000 1.044 118 A HN -0.482 7.767 8.150 0.332 0.100 0.526 119 H N 4.777 123.960 119.070 0.188 0.000 2.457 119 H HA -0.139 4.473 4.556 0.093 0.000 0.294 119 H C 0.167 175.547 175.328 0.087 0.000 1.064 119 H CA 2.840 58.947 56.048 0.098 0.000 1.330 119 H CB 0.550 30.331 29.762 0.033 0.000 1.395 119 H HN 0.217 8.855 8.280 0.596 0.000 0.541 120 V N -1.552 118.495 119.914 0.222 0.000 3.012 120 V HA 0.165 4.362 4.120 0.127 0.000 0.307 120 V C -1.579 174.609 176.094 0.156 0.000 1.166 120 V CA -0.699 61.693 62.300 0.154 0.000 0.974 120 V CB 3.192 35.090 31.823 0.124 0.000 1.040 120 V HN -0.826 7.491 8.190 0.263 0.031 0.428 121 T N 5.611 120.241 114.554 0.128 0.000 2.829 121 T HA 0.578 5.176 4.350 0.163 -0.150 0.280 121 T C -0.924 173.844 174.700 0.112 0.000 0.999 121 T CA -0.654 61.526 62.100 0.133 0.000 0.983 121 T CB 1.383 70.321 68.868 0.118 0.000 0.968 121 T HN 0.123 8.427 8.240 0.107 0.000 0.446 122 I N 6.144 126.788 120.570 0.123 0.000 2.569 122 I HA 0.176 4.396 4.170 0.084 0.000 0.290 122 I C -2.142 174.037 176.117 0.102 0.000 1.088 122 I CA -0.436 60.926 61.300 0.102 0.000 1.047 122 I CB 3.775 41.836 38.000 0.102 0.000 1.237 122 I HN 0.634 8.933 8.210 0.149 0.000 0.421 123 N N 6.534 125.278 118.700 0.073 0.000 2.817 123 N HA 0.175 4.954 4.740 0.064 0.000 0.234 123 N C -1.382 174.145 175.510 0.029 0.000 1.066 123 N CA -0.539 52.542 53.050 0.052 0.000 0.926 123 N CB -0.114 38.394 38.487 0.034 0.000 1.176 123 N HN 0.352 8.770 8.380 0.063 0.000 0.506 124 A N 4.278 127.125 122.820 0.045 0.000 2.298 124 A HA 0.214 4.540 4.320 0.011 0.000 0.302 124 A C -0.750 176.777 177.584 -0.094 0.000 1.177 124 A CA -1.217 50.835 52.037 0.026 0.000 0.912 124 A CB 2.283 21.354 19.000 0.117 0.000 1.331 124 A HN 0.042 8.241 8.150 0.083 0.000 0.504 125 R N -4.291 116.107 120.500 -0.169 0.000 2.871 125 R HA 0.063 4.127 4.340 -0.651 -0.115 0.176 125 R C -1.226 174.727 176.300 -0.579 0.000 0.830 125 R CA 0.450 56.287 56.100 -0.439 0.000 1.160 125 R CB 2.243 32.376 30.300 -0.278 0.000 1.614 125 R HN 0.266 8.495 8.270 -0.068 0.000 0.596 126 A N -0.832 121.894 122.820 -0.157 0.000 2.269 126 A HA 0.364 4.690 4.320 0.009 0.000 0.327 126 A C 0.765 178.560 177.584 0.352 0.000 1.112 126 A CA -1.295 50.771 52.037 0.049 0.000 0.865 126 A CB 1.125 20.145 19.000 0.035 0.000 1.227 126 A HN -0.477 7.627 8.150 -0.077 0.000 0.498 127 E N -1.296 119.129 120.200 0.376 0.000 2.204 127 E HA -0.381 4.145 4.350 0.293 0.000 0.194 127 E C 1.778 178.457 176.600 0.131 0.000 0.989 127 E CA 3.089 59.639 56.400 0.249 0.000 0.824 127 E CB -0.115 29.657 29.700 0.120 0.000 0.756 127 E HN 0.596 9.144 8.360 0.314 0.000 0.477 128 E N -3.570 116.694 120.200 0.106 0.000 2.274 128 E HA -0.178 4.569 4.350 0.045 -0.369 0.194 128 E C 0.804 177.442 176.600 0.064 0.000 0.996 128 E CA 1.950 58.387 56.400 0.062 0.000 0.840 128 E CB -0.253 29.473 29.700 0.044 0.000 0.772 128 E HN 0.163 8.560 8.360 0.116 0.032 0.491 129 D N -2.516 117.939 120.400 0.091 0.000 2.460 129 D HA 0.064 4.739 4.640 0.058 0.000 0.229 129 D C -0.244 176.122 176.300 0.110 0.000 1.170 129 D CA 0.170 54.219 54.000 0.082 0.000 0.827 129 D CB 0.021 40.859 40.800 0.064 0.000 0.973 129 D HN -0.531 7.759 8.370 0.120 0.152 0.496 130 V N -7.276 112.704 119.914 0.109 0.000 3.503 130 V HA 0.221 4.397 4.120 0.094 0.000 0.426 130 V C -0.939 175.174 176.094 0.033 0.000 1.555 130 V CA -1.739 60.618 62.300 0.096 0.000 1.586 130 V CB 0.541 32.454 31.823 0.150 0.000 1.152 130 V HN -0.725 7.416 8.190 0.093 0.105 0.571 131 E N 2.441 122.656 120.200 0.025 0.000 2.371 131 E HA 0.186 4.523 4.350 -0.022 0.000 0.257 131 E C -0.958 175.640 176.600 -0.004 0.000 1.134 131 E CA -1.094 55.305 56.400 -0.002 0.000 0.919 131 E CB 0.577 30.279 29.700 0.002 0.000 1.025 131 E HN -0.909 7.474 8.360 0.038 0.000 0.438 132 P HA -0.331 4.080 4.420 -0.016 0.000 0.215 132 P C 1.050 178.347 177.300 -0.004 0.000 1.163 132 P CA 3.203 66.295 63.100 -0.014 0.000 0.894 132 P CB -0.012 31.676 31.700 -0.020 0.000 0.791 133 E N -1.864 118.335 120.200 -0.002 0.000 2.072 133 E HA -0.219 4.131 4.350 -0.000 0.000 0.191 133 E C 2.230 178.836 176.600 0.009 0.000 0.985 133 E CA 2.972 59.373 56.400 0.002 0.000 0.801 133 E CB -1.045 28.656 29.700 0.001 0.000 0.750 133 E HN 0.570 8.927 8.360 -0.005 0.000 0.452 134 C N -2.011 117.297 119.300 0.013 0.000 2.410 134 C HA -0.217 4.255 4.460 0.021 0.000 0.281 134 C C 1.246 176.253 174.990 0.029 0.000 1.318 134 C CA 3.368 62.400 59.018 0.023 0.000 1.776 134 C CB -0.906 26.852 27.740 0.030 0.000 1.942 134 C HN 0.173 8.345 8.230 0.011 0.065 0.508 135 I N -2.020 118.565 120.570 0.026 0.000 2.628 135 I HA -0.298 3.898 4.170 0.043 0.000 0.255 135 I C 1.421 177.551 176.117 0.021 0.000 1.119 135 I CA 2.545 63.864 61.300 0.032 0.000 1.448 135 I CB 0.299 38.319 38.000 0.032 0.000 1.133 135 I HN -0.409 7.663 8.210 0.018 0.149 0.438 136 M N 0.120 119.726 119.600 0.010 0.000 2.279 136 M HA -0.468 4.010 4.480 -0.003 0.000 0.264 136 M C 2.049 178.352 176.300 0.003 0.000 1.062 136 M CA 3.055 58.356 55.300 0.001 0.000 1.099 136 M CB -0.777 31.820 32.600 -0.005 0.000 1.394 136 M HN 0.343 8.529 8.290 0.008 0.109 0.426 137 E N -1.606 118.600 120.200 0.009 0.000 2.204 137 E HA -0.269 4.085 4.350 0.006 0.000 0.194 137 E C 2.323 178.932 176.600 0.015 0.000 0.989 137 E CA 3.089 59.495 56.400 0.011 0.000 0.824 137 E CB -0.225 29.483 29.700 0.013 0.000 0.756 137 E HN 0.083 8.421 8.360 0.012 0.029 0.477 138 K N -2.058 118.356 120.400 0.022 0.000 2.284 138 K HA -0.067 4.271 4.320 0.029 0.000 0.198 138 K C 1.644 178.262 176.600 0.029 0.000 1.048 138 K CA 1.412 57.717 56.287 0.031 0.000 0.987 138 K CB 0.433 32.959 32.500 0.044 0.000 0.800 138 K HN -0.556 7.558 8.250 0.023 0.150 0.486 139 V N -1.405 118.520 119.914 0.018 0.000 2.407 139 V HA -0.369 3.760 4.120 0.015 0.000 0.248 139 V C 1.012 177.100 176.094 -0.010 0.000 1.055 139 V CA 3.291 65.593 62.300 0.002 0.000 1.049 139 V CB -0.189 31.622 31.823 -0.019 0.000 0.662 139 V HN -0.319 7.782 8.190 0.016 0.098 0.455 140 A N -3.724 119.092 122.820 -0.007 0.000 1.929 140 A HA -0.121 4.417 4.320 -0.022 -0.232 0.216 140 A C -0.138 177.447 177.584 0.002 0.000 1.176 140 A CA 0.883 52.914 52.037 -0.010 0.000 0.628 140 A CB 0.597 19.592 19.000 -0.009 0.000 0.816 140 A HN -0.761 7.375 8.150 -0.003 0.013 0.444 141 S N -0.594 115.113 115.700 0.012 0.000 2.571 141 S HA -0.255 4.224 4.470 0.015 0.000 0.297 141 S C -0.403 174.213 174.600 0.027 0.000 1.234 141 S CA 1.322 59.534 58.200 0.019 0.000 1.120 141 S CB -0.189 63.026 63.200 0.025 0.000 0.923 141 S HN -0.454 7.782 8.310 0.013 0.082 0.504 142 G N 4.986 113.800 108.800 0.024 0.000 2.495 142 G HA2 0.069 4.053 3.960 0.039 0.000 0.294 142 G HA3 0.069 4.052 3.960 0.037 0.000 0.294 142 G C -3.202 171.713 174.900 0.025 0.000 1.397 142 G CA -0.887 44.233 45.100 0.032 0.000 0.790 142 G HN -0.732 7.569 8.290 0.017 0.000 0.486 143 P HA 0.106 4.537 4.420 0.019 0.000 0.265 143 P C -0.683 176.626 177.300 0.015 0.000 1.187 143 P CA 0.161 63.274 63.100 0.021 0.000 0.766 143 P CB 0.541 32.256 31.700 0.025 0.000 0.820 144 S N 2.193 117.900 115.700 0.011 0.000 3.352 144 S HA 0.171 4.645 4.470 0.006 0.000 0.242 144 S C -0.955 173.649 174.600 0.006 0.000 1.075 144 S CA 0.582 58.786 58.200 0.007 0.000 1.026 144 S CB 1.352 64.555 63.200 0.005 0.000 1.009 144 S HN 0.428 8.745 8.310 0.012 0.000 0.429 145 S N -0.595 115.109 115.700 0.007 0.000 2.596 145 S HA 0.129 4.603 4.470 0.006 0.000 0.305 145 S C -0.501 174.102 174.600 0.006 0.000 1.086 145 S CA 0.404 58.608 58.200 0.006 0.000 0.909 145 S CB 0.362 63.565 63.200 0.004 0.000 1.106 145 S HN -0.132 8.183 8.310 0.008 0.000 0.450 146 G N 0.000 108.804 108.800 0.006 0.000 5.446 146 G HA2 0.000 nan 3.960 nan 0.000 0.244 146 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 146 G CA 0.000 45.104 45.100 0.007 0.000 0.502 146 G HN 0.000 8.294 8.290 0.006 0.000 0.925