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 1qwq_1_A DATA FIRST_RESID 1 DATA SEQUENCE KESAAAKFER QHMDSGNSPS SSSNYcNLMM CCRKMTQGKc KPVNTFVHES DATA SEQUENCE LADVKAVcSQ KKVTcKDGQT NcYQSKSTMR ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QVEKHIIVAc GGKPSVPVHF DASV 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 K HA 0.000 4.322 4.320 0.004 0.000 0.191 1 K C 0.000 176.604 176.600 0.007 0.000 0.988 1 K CA 0.000 56.290 56.287 0.005 0.000 0.838 1 K CB 0.000 32.502 32.500 0.004 0.000 1.064 2 E N 3.014 123.218 120.200 0.007 0.000 2.508 2 E HA -0.116 4.240 4.350 0.009 0.000 0.266 2 E C -1.816 174.792 176.600 0.013 0.000 1.010 2 E CA 0.647 57.053 56.400 0.010 0.000 0.955 2 E CB 0.832 30.538 29.700 0.011 0.000 0.946 2 E HN 0.109 8.473 8.360 0.006 0.000 0.454 3 S N 2.191 117.899 115.700 0.015 0.000 2.837 3 S HA 0.189 4.671 4.470 0.020 0.000 0.314 3 S C -0.120 174.491 174.600 0.018 0.000 1.098 3 S CA -0.972 57.239 58.200 0.018 0.000 0.903 3 S CB 0.787 63.997 63.200 0.016 0.000 1.310 3 S HN -0.090 8.228 8.310 0.013 0.000 0.581 4 A N 0.902 123.731 122.820 0.015 0.000 1.265 4 A HA -0.406 3.902 4.320 -0.019 0.000 0.291 4 A C 0.108 177.703 177.584 0.017 0.000 1.196 4 A CA 2.729 54.763 52.037 -0.005 0.000 1.094 4 A CB -1.744 17.249 19.000 -0.012 0.000 1.471 4 A HN 0.556 8.716 8.150 0.017 0.000 0.723 5 A N 0.088 122.931 122.820 0.039 0.000 1.878 5 A HA 0.050 4.593 4.320 0.153 -0.131 0.213 5 A C 1.629 179.289 177.584 0.127 0.000 1.192 5 A CA 2.224 54.322 52.037 0.102 0.000 0.619 5 A CB 0.360 19.397 19.000 0.062 0.000 0.837 5 A HN 0.165 8.271 8.150 0.024 0.059 0.446 6 A N -1.435 121.423 122.820 0.064 0.000 1.933 6 A HA -0.352 3.987 4.320 0.032 0.000 0.218 6 A C 1.614 179.218 177.584 0.034 0.000 1.175 6 A CA 3.523 55.582 52.037 0.038 0.000 0.628 6 A CB -0.906 18.106 19.000 0.021 0.000 0.814 6 A HN -0.297 7.943 8.150 0.046 -0.063 0.444 7 K N -1.277 119.151 120.400 0.047 0.000 2.002 7 K HA -0.256 4.080 4.320 0.026 0.000 0.209 7 K C 2.001 178.638 176.600 0.062 0.000 1.048 7 K CA 2.742 59.055 56.287 0.043 0.000 0.930 7 K CB -0.662 31.862 32.500 0.040 0.000 0.714 7 K HN -0.014 8.255 8.250 0.047 0.010 0.438 8 F N 0.791 120.698 119.950 -0.072 0.000 2.065 8 F HA -0.449 4.021 4.527 -0.095 0.000 0.298 8 F C 1.472 177.277 175.800 0.008 0.000 1.112 8 F CA 3.181 61.133 58.000 -0.079 0.000 1.212 8 F CB -0.212 38.698 39.000 -0.149 0.000 0.975 8 F HN 0.223 8.512 8.300 0.185 0.122 0.476 9 E N -0.724 119.355 120.200 -0.203 0.000 2.049 9 E HA -0.493 3.604 4.350 -0.421 0.000 0.198 9 E C 2.839 179.331 176.600 -0.180 0.000 1.007 9 E CA 3.459 59.713 56.400 -0.243 0.000 0.809 9 E CB -0.054 29.602 29.700 -0.073 0.000 0.749 9 E HN 0.181 8.392 8.360 0.038 0.172 0.450 10 R N -2.501 117.947 120.500 -0.086 0.000 2.080 10 R HA -0.309 4.007 4.340 -0.040 0.000 0.236 10 R C 2.345 178.638 176.300 -0.013 0.000 1.137 10 R CA 2.207 58.283 56.100 -0.040 0.000 0.943 10 R CB -0.282 30.011 30.300 -0.013 0.000 0.846 10 R HN 0.120 8.358 8.270 -0.055 0.000 0.431 11 Q N -5.786 113.995 119.800 -0.032 0.000 2.167 11 Q HA -0.172 4.190 4.340 0.037 0.000 0.202 11 Q C 0.992 176.942 176.000 -0.084 0.000 0.970 11 Q CA 2.092 57.887 55.803 -0.013 0.000 0.855 11 Q CB 0.467 29.208 28.738 0.005 0.000 0.911 11 Q HN -0.110 8.133 8.270 -0.046 0.000 0.438 12 H N -2.951 115.926 119.070 -0.321 0.000 2.089 12 H HA 0.150 4.330 4.556 -0.628 0.000 0.206 12 H C -0.423 174.762 175.328 -0.237 0.000 0.872 12 H CA 0.762 56.540 56.048 -0.449 0.000 0.979 12 H CB 3.185 32.556 29.762 -0.652 0.000 1.266 12 H HN 0.361 8.476 8.280 -0.237 0.023 0.389 13 M N 2.441 121.852 119.600 -0.316 0.000 3.596 13 M HA 0.032 4.501 4.480 -0.202 -0.111 0.219 13 M C -1.126 175.055 176.300 -0.199 0.000 1.471 13 M CA -0.280 54.878 55.300 -0.237 0.000 1.644 13 M CB -1.281 31.170 32.600 -0.247 0.000 1.083 13 M HN -0.362 7.565 8.290 -0.438 0.101 0.579 14 D N 3.627 123.879 120.400 -0.246 0.000 2.688 14 D HA 0.078 4.571 4.640 -0.244 0.000 0.228 14 D C -0.777 175.135 176.300 -0.646 0.000 1.116 14 D CA -1.066 52.689 54.000 -0.408 0.000 1.023 14 D CB -1.051 39.466 40.800 -0.473 0.000 1.100 14 D HN 0.248 8.461 8.370 -0.170 0.055 0.487 15 S N 3.441 118.947 115.700 -0.323 0.000 4.051 15 S HA -0.136 4.196 4.470 -0.230 0.000 0.215 15 S C 0.269 174.782 174.600 -0.146 0.000 1.289 15 S CA 0.149 58.223 58.200 -0.211 0.000 0.907 15 S CB -0.911 62.230 63.200 -0.099 0.000 1.603 15 S HN -0.175 7.943 8.310 -0.223 0.059 0.453 16 G N 3.565 112.273 108.800 -0.154 0.000 2.509 16 G HA2 0.156 4.097 3.960 -0.032 0.000 0.269 16 G HA3 0.156 4.182 3.960 0.111 0.000 0.269 16 G C -0.982 173.974 174.900 0.093 0.000 1.416 16 G CA -0.699 44.407 45.100 0.010 0.000 1.052 16 G HN -0.197 7.828 8.290 -0.358 0.050 0.542 17 N N -1.162 117.626 118.700 0.145 0.000 2.381 17 N HA 0.027 4.804 4.740 0.063 0.000 0.254 17 N C 0.707 176.331 175.510 0.190 0.000 1.264 17 N CA -0.252 52.866 53.050 0.114 0.000 0.942 17 N CB 1.137 39.649 38.487 0.042 0.000 1.190 17 N HN -0.206 8.266 8.380 0.152 0.000 0.495 18 S N 1.213 116.981 115.700 0.113 0.000 2.599 18 S HA -0.087 4.420 4.470 0.062 0.000 0.303 18 S C -1.860 172.823 174.600 0.138 0.000 1.267 18 S CA 0.015 58.269 58.200 0.090 0.000 1.055 18 S CB -0.188 63.043 63.200 0.051 0.000 0.790 18 S HN 0.232 8.585 8.310 0.072 0.000 0.500 19 P HA -0.007 4.357 4.420 -0.093 0.000 0.271 19 P C -1.457 175.868 177.300 0.042 0.000 1.216 19 P CA 0.239 63.319 63.100 -0.034 0.000 0.771 19 P CB 0.547 32.156 31.700 -0.152 0.000 0.864 20 S N 2.050 117.817 115.700 0.112 0.000 2.548 20 S HA -0.032 4.459 4.470 0.035 0.000 0.278 20 S C -1.163 173.509 174.600 0.120 0.000 1.150 20 S CA -0.422 57.831 58.200 0.088 0.000 0.907 20 S CB 0.994 64.242 63.200 0.081 0.000 1.108 20 S HN -0.477 7.955 8.310 0.203 0.000 0.459 21 S N 2.734 118.468 115.700 0.056 0.000 3.524 21 S HA -0.230 4.255 4.470 0.024 0.000 0.377 21 S C 0.730 175.371 174.600 0.068 0.000 0.949 21 S CA 0.165 58.395 58.200 0.050 0.000 1.264 21 S CB -0.337 62.892 63.200 0.048 0.000 0.918 21 S HN 0.535 8.862 8.310 0.029 0.000 0.517 22 S N 0.250 115.952 115.700 0.003 0.000 2.374 22 S HA -0.356 4.032 4.470 -0.136 0.000 0.227 22 S C 2.207 176.793 174.600 -0.023 0.000 1.037 22 S CA 2.650 60.806 58.200 -0.075 0.000 1.024 22 S CB 0.065 63.178 63.200 -0.145 0.000 0.861 22 S HN 0.139 8.438 8.310 -0.019 0.000 0.456 23 S N 4.209 119.912 115.700 0.006 0.000 2.392 23 S HA -0.407 4.092 4.470 0.048 0.000 0.225 23 S C 1.645 176.282 174.600 0.062 0.000 1.041 23 S CA 2.431 60.654 58.200 0.038 0.000 1.100 23 S CB -1.002 62.218 63.200 0.033 0.000 1.029 23 S HN -0.149 8.149 8.310 0.001 0.013 0.424 24 N N 2.426 121.161 118.700 0.059 0.000 2.104 24 N HA -0.364 4.404 4.740 0.046 0.000 0.190 24 N C 1.971 177.526 175.510 0.074 0.000 1.024 24 N CA 2.727 55.809 53.050 0.054 0.000 0.853 24 N CB 0.004 38.511 38.487 0.033 0.000 1.008 24 N HN -0.227 8.182 8.380 0.047 0.000 0.424 25 Y N 0.904 121.164 120.300 -0.067 0.000 2.069 25 Y HA -0.411 4.087 4.550 -0.086 0.000 0.278 25 Y C 1.853 177.666 175.900 -0.145 0.000 1.175 25 Y CA 4.517 62.559 58.100 -0.098 0.000 1.134 25 Y CB -0.239 38.160 38.460 -0.103 0.000 0.965 25 Y HN 0.410 8.698 8.280 0.193 0.107 0.498 26 c N -1.619 117.037 118.600 0.095 0.000 2.486 26 c HA -0.386 4.076 4.570 -0.180 0.000 0.279 26 c C 1.808 175.849 174.090 -0.082 0.000 1.302 26 c CA 2.369 58.644 56.329 -0.089 0.000 1.720 26 c CB -1.775 40.643 42.510 -0.152 0.000 2.030 26 c HN -0.047 8.128 8.230 0.082 0.105 0.490 27 N N 1.114 119.821 118.700 0.012 0.000 2.037 27 N HA -0.370 4.417 4.740 0.079 0.000 0.196 27 N C 2.096 177.608 175.510 0.004 0.000 1.034 27 N CA 3.279 56.360 53.050 0.052 0.000 0.861 27 N CB -0.977 37.568 38.487 0.097 0.000 1.039 27 N HN 0.186 8.597 8.380 0.051 0.000 0.427 28 L N 0.047 121.263 121.223 -0.011 0.000 1.971 28 L HA -0.382 3.941 4.340 -0.027 0.000 0.215 28 L C 1.718 178.558 176.870 -0.051 0.000 1.072 28 L CA 3.424 58.240 54.840 -0.039 0.000 0.758 28 L CB -0.317 41.697 42.059 -0.074 0.000 0.889 28 L HN 0.319 8.440 8.230 0.003 0.111 0.433 29 M N -1.227 118.328 119.600 -0.074 0.000 2.163 29 M HA -0.511 3.926 4.480 -0.072 0.000 0.258 29 M C 2.349 178.650 176.300 0.002 0.000 1.071 29 M CA 3.740 58.994 55.300 -0.077 0.000 1.093 29 M CB -0.385 32.090 32.600 -0.209 0.000 1.285 29 M HN -0.150 8.097 8.290 -0.073 0.000 0.420 30 M N -2.727 116.882 119.600 0.015 0.000 2.254 30 M HA -0.312 4.238 4.480 0.116 0.000 0.265 30 M C 2.048 178.361 176.300 0.021 0.000 1.066 30 M CA 3.564 58.893 55.300 0.048 0.000 1.123 30 M CB -0.738 31.846 32.600 -0.026 0.000 1.388 30 M HN 0.031 8.293 8.290 -0.048 0.000 0.425 31 C N 2.450 121.755 119.300 0.008 0.000 2.413 31 C HA -0.406 4.070 4.460 0.027 0.000 0.276 31 C C 2.551 177.548 174.990 0.012 0.000 1.236 31 C CA 4.043 63.071 59.018 0.016 0.000 1.735 31 C CB -0.152 27.595 27.740 0.011 0.000 2.031 31 C HN 0.579 8.701 8.230 -0.007 0.104 0.474 32 C N -0.016 119.285 119.300 0.001 0.000 2.413 32 C HA -0.501 3.957 4.460 -0.003 0.000 0.276 32 C C 1.713 176.711 174.990 0.013 0.000 1.248 32 C CA 3.969 62.986 59.018 -0.002 0.000 1.742 32 C CB -0.154 27.575 27.740 -0.019 0.000 2.017 32 C HN 0.445 8.563 8.230 -0.007 0.108 0.481 33 R N -0.661 119.855 120.500 0.027 0.000 2.096 33 R HA -0.271 4.089 4.340 0.033 0.000 0.235 33 R C -0.102 176.221 176.300 0.039 0.000 1.127 33 R CA 1.856 57.980 56.100 0.040 0.000 0.968 33 R CB 0.256 30.597 30.300 0.067 0.000 0.861 33 R HN -0.063 8.056 8.270 0.029 0.169 0.440 34 K N -8.303 112.122 120.400 0.041 0.000 3.391 34 K HA -0.462 3.940 4.320 0.049 -0.052 0.307 34 K C 0.599 177.237 176.600 0.063 0.000 1.304 34 K CA 1.578 57.894 56.287 0.048 0.000 0.904 34 K CB -2.653 29.872 32.500 0.041 0.000 1.293 34 K HN 0.236 8.316 8.250 0.039 0.193 0.470 35 M N -2.667 116.970 119.600 0.062 0.000 2.632 35 M HA -0.133 4.389 4.480 0.070 0.000 0.256 35 M C 0.999 177.362 176.300 0.105 0.000 1.080 35 M CA 1.499 56.842 55.300 0.072 0.000 1.084 35 M CB -0.715 31.917 32.600 0.053 0.000 1.439 35 M HN 0.038 8.311 8.290 0.055 0.050 0.509 36 T N -4.801 109.824 114.554 0.117 0.000 3.113 36 T HA -0.200 4.385 4.350 0.215 -0.107 0.263 36 T C 0.010 174.837 174.700 0.211 0.000 1.143 36 T CA 0.489 62.690 62.100 0.168 0.000 1.090 36 T CB -0.389 68.552 68.868 0.122 0.000 0.922 36 T HN -0.250 7.983 8.240 0.091 0.062 0.521 37 Q N 3.660 123.555 119.800 0.159 0.000 2.247 37 Q HA -0.547 3.904 4.340 0.186 0.000 0.288 37 Q C 1.255 177.368 176.000 0.189 0.000 1.079 37 Q CA 2.006 57.909 55.803 0.166 0.000 0.932 37 Q CB -0.045 28.755 28.738 0.103 0.000 1.133 37 Q HN -0.266 7.901 8.270 0.118 0.174 0.377 38 G N 6.708 115.655 108.800 0.245 0.000 3.444 38 G HA2 -0.458 3.511 3.960 0.015 0.000 0.222 38 G HA3 -0.458 3.523 3.960 0.034 0.000 0.222 38 G C -1.529 173.321 174.900 -0.084 0.000 1.358 38 G CA 0.698 45.838 45.100 0.066 0.000 0.880 38 G HN 0.273 8.791 8.290 0.380 0.000 0.555 39 K N -0.003 120.453 120.400 0.094 0.000 2.422 39 K HA 0.301 4.612 4.320 -0.015 0.000 0.251 39 K C -1.077 175.696 176.600 0.289 0.000 0.933 39 K CA -1.892 54.459 56.287 0.106 0.000 0.798 39 K CB 2.484 35.003 32.500 0.032 0.000 1.238 39 K HN -0.262 7.984 8.250 0.149 0.093 0.428 40 c N 1.881 120.695 118.600 0.356 0.000 2.325 40 c HA 0.142 4.901 4.570 0.316 0.000 0.347 40 c C 0.174 174.416 174.090 0.254 0.000 1.263 40 c CA 0.003 56.526 56.329 0.325 0.000 1.806 40 c CB -0.064 42.631 42.510 0.308 0.000 2.405 40 c HN 0.406 8.835 8.230 0.332 0.000 0.537 41 K N 5.825 126.375 120.400 0.251 0.000 2.511 41 K HA -0.071 4.339 4.320 0.150 0.000 0.280 41 K C -0.078 176.684 176.600 0.270 0.000 1.008 41 K CA -0.830 55.579 56.287 0.204 0.000 1.050 41 K CB -0.549 32.035 32.500 0.141 0.000 0.889 41 K HN 0.241 8.641 8.250 0.249 0.000 0.484 42 P HA -0.116 4.573 4.420 0.130 -0.191 0.215 42 P C -1.102 176.331 177.300 0.222 0.000 1.157 42 P CA 2.210 65.407 63.100 0.160 0.000 0.859 42 P CB 0.384 32.145 31.700 0.102 0.000 0.786 43 V N -4.613 115.419 119.914 0.197 0.000 2.925 43 V HA 0.706 5.177 4.120 0.251 -0.200 0.311 43 V C -1.128 175.024 176.094 0.097 0.000 1.104 43 V CA -2.366 60.042 62.300 0.180 0.000 0.954 43 V CB 4.039 35.943 31.823 0.135 0.000 1.022 43 V HN -0.639 7.645 8.190 0.157 0.000 0.427 44 N N 4.498 123.215 118.700 0.028 0.000 2.397 44 N HA 0.302 4.959 4.740 -0.137 0.000 0.291 44 N C -1.763 173.634 175.510 -0.187 0.000 1.065 44 N CA -0.382 52.551 53.050 -0.195 0.000 0.884 44 N CB 3.541 41.702 38.487 -0.544 0.000 1.551 44 N HN 0.810 9.253 8.380 0.104 0.000 0.487 45 T N 8.256 122.630 114.554 -0.301 0.000 3.379 45 T HA 0.162 4.577 4.350 -0.120 -0.138 0.274 45 T C -1.301 173.009 174.700 -0.650 0.000 1.555 45 T CA 0.078 61.980 62.100 -0.331 0.000 1.297 45 T CB -1.460 67.208 68.868 -0.333 0.000 1.132 45 T HN 0.234 8.331 8.240 -0.237 0.000 0.722 46 F N 3.183 122.765 119.950 -0.614 0.000 2.571 46 F HA -0.243 3.639 4.527 -1.310 -0.141 0.390 46 F C 0.377 175.986 175.800 -0.318 0.000 1.043 46 F CA 0.795 58.399 58.000 -0.659 0.000 1.164 46 F CB 0.144 39.017 39.000 -0.212 0.000 1.049 46 F HN -0.393 7.939 8.300 0.143 0.054 0.552 47 V N 5.406 125.181 119.914 -0.231 0.000 2.390 47 V HA -0.261 3.895 4.120 0.060 0.000 0.260 47 V C 0.339 176.444 176.094 0.017 0.000 1.043 47 V CA 1.087 63.388 62.300 0.002 0.000 1.047 47 V CB -1.211 30.664 31.823 0.087 0.000 1.066 47 V HN 0.240 8.086 8.190 -0.572 0.000 0.481 48 H N 10.069 129.094 119.070 -0.076 0.000 2.638 48 H HA 0.148 4.728 4.556 -0.082 -0.073 0.232 48 H C -1.596 173.705 175.328 -0.045 0.000 1.756 48 H CA -0.980 55.018 56.048 -0.083 0.000 1.234 48 H CB -2.361 27.318 29.762 -0.138 0.000 1.616 48 H HN 0.494 8.906 8.280 0.220 0.000 0.510 49 E N -1.309 118.900 120.200 0.016 0.000 2.412 49 E HA 0.292 4.654 4.350 0.020 0.000 0.279 49 E C -1.893 174.712 176.600 0.008 0.000 0.984 49 E CA -1.524 54.890 56.400 0.023 0.000 0.788 49 E CB 3.212 32.939 29.700 0.046 0.000 1.277 49 E HN -0.738 7.553 8.360 -0.019 0.058 0.455 50 S N 2.113 117.819 115.700 0.010 0.000 2.626 50 S HA -0.109 4.358 4.470 -0.005 0.000 0.303 50 S C 1.846 176.454 174.600 0.015 0.000 1.256 50 S CA 0.624 58.828 58.200 0.006 0.000 1.069 50 S CB 0.523 63.730 63.200 0.010 0.000 0.807 50 S HN 0.183 8.501 8.310 0.014 0.000 0.500 51 L N 1.952 123.179 121.223 0.007 0.000 2.081 51 L HA -0.138 4.218 4.340 0.028 0.000 0.212 51 L C 1.700 178.585 176.870 0.024 0.000 1.080 51 L CA 2.952 57.802 54.840 0.017 0.000 0.754 51 L CB -0.957 41.106 42.059 0.007 0.000 0.893 51 L HN 0.400 8.627 8.230 -0.005 0.000 0.433 52 A N -1.936 120.893 122.820 0.016 0.000 1.908 52 A HA -0.381 3.947 4.320 0.012 0.000 0.218 52 A C 2.282 179.878 177.584 0.021 0.000 1.181 52 A CA 3.151 55.197 52.037 0.015 0.000 0.627 52 A CB -1.550 17.456 19.000 0.011 0.000 0.818 52 A HN 0.172 8.320 8.150 0.011 0.008 0.445 53 D N -0.828 119.589 120.400 0.028 0.000 2.092 53 D HA -0.242 4.419 4.640 0.034 0.000 0.193 53 D C 2.262 178.592 176.300 0.050 0.000 0.994 53 D CA 3.598 57.621 54.000 0.039 0.000 0.828 53 D CB 0.094 40.920 40.800 0.043 0.000 0.963 53 D HN -0.433 7.823 8.370 0.026 0.129 0.450 54 V N -0.458 119.495 119.914 0.064 0.000 2.407 54 V HA -0.442 3.744 4.120 0.110 0.000 0.248 54 V C 2.456 178.586 176.094 0.059 0.000 1.055 54 V CA 3.972 66.328 62.300 0.093 0.000 1.049 54 V CB -0.818 31.083 31.823 0.129 0.000 0.662 54 V HN -0.309 7.915 8.190 0.057 0.000 0.455 55 K N -0.456 119.965 120.400 0.034 0.000 2.026 55 K HA -0.349 3.964 4.320 -0.011 0.000 0.208 55 K C 2.643 179.224 176.600 -0.033 0.000 1.048 55 K CA 2.506 58.791 56.287 -0.003 0.000 0.929 55 K CB -0.489 32.012 32.500 0.000 0.000 0.713 55 K HN 0.267 8.433 8.250 0.038 0.106 0.439 56 A N -0.484 122.330 122.820 -0.010 0.000 1.873 56 A HA -0.309 3.996 4.320 -0.024 0.000 0.218 56 A C 2.432 180.003 177.584 -0.022 0.000 1.193 56 A CA 2.990 55.020 52.037 -0.012 0.000 0.629 56 A CB -0.681 18.326 19.000 0.011 0.000 0.826 56 A HN 0.076 8.231 8.150 0.007 0.000 0.447 57 V N -0.610 119.309 119.914 0.009 0.000 2.278 57 V HA -0.510 3.798 4.120 0.056 -0.155 0.251 57 V C 2.196 178.258 176.094 -0.054 0.000 1.062 57 V CA 4.439 66.757 62.300 0.029 0.000 1.038 57 V CB -1.203 30.667 31.823 0.077 0.000 0.646 57 V HN 0.349 8.555 8.190 0.027 0.000 0.447 58 c N -2.366 116.150 118.600 -0.141 0.000 2.409 58 c HA -0.241 4.120 4.570 -0.348 0.000 0.288 58 c C 0.985 174.525 174.090 -0.917 0.000 1.395 58 c CA 2.573 58.669 56.329 -0.389 0.000 1.792 58 c CB -1.349 41.022 42.510 -0.231 0.000 1.847 58 c HN -0.008 7.998 8.230 -0.067 0.183 0.534 59 S N -3.501 111.898 115.700 -0.501 0.000 2.711 59 S HA 0.209 4.280 4.470 -0.664 0.000 0.247 59 S C -0.665 173.915 174.600 -0.033 0.000 1.079 59 S CA -0.838 57.140 58.200 -0.371 0.000 1.050 59 S CB 0.092 63.181 63.200 -0.185 0.000 0.885 59 S HN -0.259 7.717 8.310 -0.252 0.183 0.498 60 Q N 1.303 121.153 119.800 0.082 0.000 2.790 60 Q HA 0.126 4.537 4.340 0.117 0.000 0.390 60 Q C -0.353 175.828 176.000 0.301 0.000 1.110 60 Q CA 0.871 56.776 55.803 0.171 0.000 0.493 60 Q CB 1.223 30.033 28.738 0.121 0.000 4.965 60 Q HN -0.036 8.144 8.270 0.013 0.097 0.328 61 K N 0.830 121.377 120.400 0.245 0.000 2.299 61 K HA 0.155 4.517 4.320 0.069 0.000 0.268 61 K C -1.740 174.841 176.600 -0.031 0.000 1.075 61 K CA -1.760 54.586 56.287 0.098 0.000 0.936 61 K CB 0.297 32.818 32.500 0.034 0.000 1.228 61 K HN -0.401 7.976 8.250 0.212 0.000 0.454 62 K N 7.722 127.907 120.400 -0.358 0.000 2.485 62 K HA -0.151 3.585 4.320 -1.234 -0.156 0.277 62 K C -0.426 175.965 176.600 -0.348 0.000 0.990 62 K CA 1.149 56.959 56.287 -0.795 0.000 0.994 62 K CB 0.506 32.460 32.500 -0.910 0.000 0.906 62 K HN 0.362 8.479 8.250 -0.221 0.000 0.488 63 V N 2.928 122.668 119.914 -0.290 0.000 2.962 63 V HA 0.438 4.467 4.120 -0.151 0.000 0.313 63 V C -1.016 174.985 176.094 -0.155 0.000 1.099 63 V CA -2.702 59.495 62.300 -0.171 0.000 0.971 63 V CB 3.421 35.173 31.823 -0.117 0.000 1.028 63 V HN 0.809 8.689 8.190 -0.350 0.101 0.430 64 T N 4.519 119.004 114.554 -0.115 0.000 2.750 64 T HA 0.054 4.343 4.350 -0.102 0.000 0.286 64 T C 0.366 175.017 174.700 -0.082 0.000 0.911 64 T CA 0.696 62.739 62.100 -0.094 0.000 1.130 64 T CB -0.967 67.856 68.868 -0.075 0.000 0.873 64 T HN -0.002 8.176 8.240 -0.103 0.000 0.536 65 c N 5.676 124.227 118.600 -0.082 0.000 2.745 65 c HA -0.163 4.361 4.570 -0.077 0.000 0.387 65 c C 1.687 175.741 174.090 -0.062 0.000 1.312 65 c CA -0.755 55.529 56.329 -0.073 0.000 2.204 65 c CB 0.440 42.907 42.510 -0.072 0.000 2.686 65 c HN 0.058 8.234 8.230 -0.089 0.000 0.705 66 K N 3.109 123.474 120.400 -0.058 0.000 3.245 66 K HA -0.049 4.245 4.320 -0.044 0.000 0.285 66 K C -1.485 175.087 176.600 -0.047 0.000 1.156 66 K CA 0.984 57.242 56.287 -0.048 0.000 1.162 66 K CB -2.655 29.818 32.500 -0.044 0.000 1.365 66 K HN 0.517 8.729 8.250 -0.064 0.000 0.316 67 D N -1.003 119.369 120.400 -0.047 0.000 1.924 67 D HA 0.027 4.642 4.640 -0.041 0.000 0.371 67 D C 0.522 176.798 176.300 -0.040 0.000 1.086 67 D CA 0.772 54.745 54.000 -0.045 0.000 0.982 67 D CB 2.444 43.214 40.800 -0.051 0.000 1.872 67 D HN 0.022 8.245 8.370 -0.050 0.117 0.543 68 G N 0.832 109.606 108.800 -0.044 0.000 2.295 68 G HA2 -0.347 3.586 3.960 -0.046 0.000 0.287 68 G HA3 -0.347 3.591 3.960 -0.037 0.000 0.287 68 G C -0.654 174.224 174.900 -0.036 0.000 1.055 68 G CA 1.083 46.159 45.100 -0.041 0.000 0.922 68 G HN -0.293 7.968 8.290 -0.049 0.000 0.503 69 Q N -1.721 118.056 119.800 -0.038 0.000 2.166 69 Q HA 0.018 4.342 4.340 -0.026 0.000 0.161 69 Q C -0.794 175.189 176.000 -0.028 0.000 0.624 69 Q CA -0.391 55.394 55.803 -0.030 0.000 0.876 69 Q CB 1.033 29.754 28.738 -0.028 0.000 1.140 69 Q HN -0.068 8.177 8.270 -0.043 0.000 0.347 70 T N -0.520 114.014 114.554 -0.034 0.000 2.946 70 T HA -0.166 4.175 4.350 -0.015 0.000 0.311 70 T C -0.564 174.119 174.700 -0.029 0.000 1.063 70 T CA 0.851 62.934 62.100 -0.028 0.000 1.139 70 T CB 0.174 69.015 68.868 -0.045 0.000 0.994 70 T HN -0.279 7.936 8.240 -0.041 0.000 0.547 71 N N 4.157 122.856 118.700 -0.001 0.000 2.558 71 N HA 0.236 4.930 4.740 -0.077 0.000 0.242 71 N C -1.488 174.063 175.510 0.068 0.000 0.979 71 N CA -0.138 52.909 53.050 -0.004 0.000 0.931 71 N CB 1.579 40.096 38.487 0.050 0.000 1.122 71 N HN 0.241 8.632 8.380 0.019 0.000 0.508 72 c N 1.708 120.298 118.600 -0.017 0.000 2.529 72 c HA 0.970 5.804 4.570 0.221 -0.131 0.329 72 c C -1.821 172.274 174.090 0.009 0.000 1.194 72 c CA -3.898 52.472 56.329 0.069 0.000 1.779 72 c CB 2.547 45.046 42.510 -0.019 0.000 2.322 72 c HN 0.154 8.318 8.230 -0.110 0.000 0.500 73 Y N -1.053 119.222 120.300 -0.041 0.000 2.361 73 Y HA 0.463 5.167 4.550 -0.026 -0.170 0.337 73 Y C -1.234 174.655 175.900 -0.018 0.000 0.965 73 Y CA -1.322 56.764 58.100 -0.023 0.000 1.091 73 Y CB 3.226 41.682 38.460 -0.005 0.000 1.182 73 Y HN 1.087 9.441 8.280 0.305 0.108 0.450 74 Q N 4.668 124.534 119.800 0.110 0.000 2.340 74 Q HA 0.380 4.937 4.340 0.067 -0.177 0.249 74 Q C 0.000 176.071 176.000 0.118 0.000 0.957 74 Q CA -0.805 55.043 55.803 0.074 0.000 0.882 74 Q CB 2.431 31.168 28.738 -0.002 0.000 1.235 74 Q HN 0.786 9.098 8.270 0.069 0.000 0.439 75 S N 4.313 120.093 115.700 0.134 0.000 2.481 75 S HA 0.100 4.797 4.470 0.132 -0.147 0.276 75 S C 0.231 174.935 174.600 0.173 0.000 1.247 75 S CA 0.334 58.627 58.200 0.154 0.000 1.053 75 S CB 0.510 63.814 63.200 0.175 0.000 0.925 75 S HN 0.473 8.866 8.310 0.138 0.000 0.491 76 K N 6.582 127.061 120.400 0.132 0.000 2.057 76 K HA -0.186 4.188 4.320 0.090 0.000 0.207 76 K C 0.406 177.130 176.600 0.206 0.000 1.049 76 K CA 1.782 58.145 56.287 0.127 0.000 0.931 76 K CB 0.521 33.071 32.500 0.082 0.000 0.714 76 K HN 0.601 9.338 8.250 0.113 -0.419 0.440 77 S N -2.791 113.007 115.700 0.162 0.000 2.614 77 S HA 0.047 4.583 4.470 0.111 0.000 0.265 77 S C -0.766 173.907 174.600 0.122 0.000 1.303 77 S CA -0.452 57.822 58.200 0.125 0.000 1.000 77 S CB 0.803 64.050 63.200 0.078 0.000 0.935 77 S HN -0.430 7.954 8.310 0.133 0.005 0.551 78 T N -2.792 111.744 114.554 -0.032 0.000 2.934 78 T HA 0.062 4.371 4.350 -0.162 -0.056 0.283 78 T C -0.627 174.056 174.700 -0.029 0.000 1.005 78 T CA -1.207 60.804 62.100 -0.147 0.000 1.041 78 T CB 1.526 70.221 68.868 -0.288 0.000 1.042 78 T HN 0.153 8.379 8.240 -0.023 0.000 0.505 79 M N -3.934 115.664 119.600 -0.003 0.000 2.534 79 M HA 0.417 4.978 4.480 0.016 -0.071 0.280 79 M C -1.988 174.334 176.300 0.035 0.000 1.217 79 M CA -0.553 54.766 55.300 0.031 0.000 0.893 79 M CB 4.122 36.762 32.600 0.067 0.000 1.730 79 M HN 0.720 8.902 8.290 -0.011 0.102 0.483 80 R N 0.039 120.556 120.500 0.029 0.000 2.357 80 R HA 0.164 4.682 4.340 -0.004 -0.181 0.330 80 R C -0.041 176.281 176.300 0.036 0.000 1.102 80 R CA 0.246 56.354 56.100 0.013 0.000 0.974 80 R CB -1.405 28.890 30.300 -0.009 0.000 1.002 80 R HN 0.108 8.650 8.270 0.029 -0.255 0.463 81 I N 0.201 120.791 120.570 0.033 0.000 2.385 81 I HA 0.462 4.787 4.170 0.047 -0.126 0.294 81 I C -0.929 175.160 176.117 -0.046 0.000 0.988 81 I CA -1.739 59.580 61.300 0.032 0.000 1.265 81 I CB 1.478 39.536 38.000 0.097 0.000 1.388 81 I HN 0.924 9.149 8.210 0.024 0.000 0.480 82 T N 7.627 122.130 114.554 -0.084 0.000 3.145 82 T HA 0.238 4.616 4.350 -0.203 -0.150 0.362 82 T C -1.493 173.181 174.700 -0.042 0.000 1.340 82 T CA -0.127 61.861 62.100 -0.186 0.000 1.069 82 T CB -0.503 68.026 68.868 -0.564 0.000 1.129 82 T HN 0.767 8.879 8.240 -0.010 0.122 0.585 83 D N 6.885 127.275 120.400 -0.017 0.000 2.398 83 D HA -0.037 4.749 4.640 0.041 -0.121 0.250 83 D C -0.970 175.372 176.300 0.069 0.000 1.287 83 D CA 0.140 54.163 54.000 0.038 0.000 0.992 83 D CB 0.055 40.886 40.800 0.052 0.000 1.071 83 D HN 0.525 8.874 8.370 -0.035 0.000 0.514 84 c N 6.252 124.929 118.600 0.129 0.000 2.373 84 c HA 0.257 5.100 4.570 0.159 -0.178 0.354 84 c C -0.995 173.293 174.090 0.330 0.000 1.249 84 c CA -0.806 55.643 56.329 0.200 0.000 1.784 84 c CB -1.378 41.234 42.510 0.170 0.000 2.408 84 c HN 0.735 9.059 8.230 0.156 0.000 0.542 85 R N 4.728 125.418 120.500 0.317 0.000 2.534 85 R HA 0.604 5.273 4.340 0.278 -0.163 0.301 85 R C -1.070 175.275 176.300 0.075 0.000 0.961 85 R CA -1.842 54.398 56.100 0.233 0.000 0.871 85 R CB 4.169 34.537 30.300 0.113 0.000 1.170 85 R HN 0.868 9.168 8.270 0.237 0.112 0.446 86 E N 7.925 128.017 120.200 -0.181 0.000 1.855 86 E HA -0.115 3.571 4.350 -1.107 0.000 0.259 86 E C -0.474 175.969 176.600 -0.261 0.000 1.229 86 E CA 0.736 56.772 56.400 -0.607 0.000 1.042 86 E CB -1.400 27.907 29.700 -0.656 0.000 1.079 86 E HN 0.508 8.864 8.360 -0.007 0.000 0.434 87 T N 5.070 119.518 114.554 -0.178 0.000 3.028 87 T HA 0.222 4.526 4.350 -0.077 0.000 0.262 87 T C 0.050 174.712 174.700 -0.063 0.000 0.916 87 T CA 0.884 62.935 62.100 -0.083 0.000 0.873 87 T CB 1.998 70.846 68.868 -0.033 0.000 1.232 87 T HN 0.498 8.609 8.240 -0.167 0.029 0.529 88 G N 2.439 111.198 108.800 -0.068 0.000 3.284 88 G HA2 0.054 4.003 3.960 -0.019 0.000 0.251 88 G HA3 0.054 4.005 3.960 -0.014 0.000 0.251 88 G C -0.750 174.127 174.900 -0.038 0.000 0.913 88 G CA -0.080 45.001 45.100 -0.033 0.000 1.947 88 G HN -0.302 7.837 8.290 -0.109 0.086 0.635 89 S N -0.659 115.017 115.700 -0.040 0.000 3.749 89 S HA -0.456 3.996 4.470 -0.030 0.000 0.348 89 S C -0.755 173.815 174.600 -0.050 0.000 1.045 89 S CA 0.255 58.434 58.200 -0.035 0.000 1.051 89 S CB -1.090 62.097 63.200 -0.021 0.000 0.898 89 S HN 0.322 8.536 8.310 -0.039 0.072 0.472 90 S N -1.050 114.601 115.700 -0.082 0.000 2.555 90 S HA -0.182 4.440 4.470 -0.128 -0.229 0.293 90 S C -0.124 174.444 174.600 -0.053 0.000 1.248 90 S CA 0.459 58.593 58.200 -0.110 0.000 1.096 90 S CB 0.385 63.480 63.200 -0.176 0.000 0.881 90 S HN -0.168 8.088 8.310 -0.090 0.000 0.498 91 K N 7.929 128.308 120.400 -0.036 0.000 2.832 91 K HA 0.235 4.576 4.320 0.035 0.000 0.243 91 K C -1.474 175.145 176.600 0.032 0.000 1.117 91 K CA -1.568 54.726 56.287 0.012 0.000 1.068 91 K CB 1.365 33.869 32.500 0.007 0.000 1.286 91 K HN 0.559 8.651 8.250 -0.058 0.122 0.553 92 Y N 7.109 127.402 120.300 -0.012 0.000 3.036 92 Y HA -0.251 4.331 4.550 0.010 -0.026 0.354 92 Y C -0.346 175.559 175.900 0.007 0.000 1.267 92 Y CA 0.000 58.102 58.100 0.003 0.000 1.606 92 Y CB -0.148 38.316 38.460 0.007 0.000 1.164 92 Y HN 0.443 8.828 8.280 0.175 0.000 0.587 93 P HA 0.006 3.582 4.420 -1.406 0.000 0.241 93 P C -0.892 176.197 177.300 -0.351 0.000 1.191 93 P CA 0.532 63.337 63.100 -0.493 0.000 0.771 93 P CB 1.014 32.588 31.700 -0.210 0.000 0.929 94 N N 1.900 120.500 118.700 -0.166 0.000 3.210 94 N HA -0.005 4.678 4.740 -0.095 0.000 0.314 94 N C -0.971 174.472 175.510 -0.111 0.000 1.291 94 N CA 0.199 53.187 53.050 -0.104 0.000 1.202 94 N CB -1.315 37.141 38.487 -0.051 0.000 1.475 94 N HN 0.159 8.344 8.380 -0.099 0.136 0.554 95 c N 1.283 119.791 118.600 -0.154 0.000 2.555 95 c HA 0.084 4.550 4.570 -0.174 0.000 0.385 95 c C -0.988 173.077 174.090 -0.041 0.000 1.296 95 c CA 0.888 57.139 56.329 -0.130 0.000 1.757 95 c CB -1.903 40.562 42.510 -0.074 0.000 2.445 95 c HN -0.025 8.003 8.230 -0.216 0.072 0.571 96 A N 5.826 128.563 122.820 -0.139 0.000 2.375 96 A HA 0.252 4.794 4.320 0.148 -0.133 0.295 96 A C -2.290 175.219 177.584 -0.124 0.000 1.066 96 A CA -0.723 51.306 52.037 -0.014 0.000 0.722 96 A CB 2.565 21.555 19.000 -0.015 0.000 1.206 96 A HN 0.224 8.224 8.150 -0.250 0.000 0.435 97 Y N 2.868 123.177 120.300 0.015 0.000 2.361 97 Y HA 0.192 4.903 4.550 0.028 -0.144 0.332 97 Y C 0.256 176.162 175.900 0.010 0.000 1.101 97 Y CA -0.849 57.265 58.100 0.024 0.000 1.137 97 Y CB 3.158 41.645 38.460 0.046 0.000 1.207 97 Y HN 0.827 9.785 8.280 0.409 -0.433 0.463 98 K N 3.141 123.611 120.400 0.116 0.000 2.273 98 K HA 0.109 4.460 4.320 0.052 0.000 0.287 98 K C -0.768 175.880 176.600 0.081 0.000 1.089 98 K CA -1.275 55.053 56.287 0.069 0.000 0.909 98 K CB 0.307 32.826 32.500 0.031 0.000 1.123 98 K HN 0.933 9.132 8.250 0.099 0.111 0.473 99 T N 10.811 125.388 114.554 0.038 0.000 3.176 99 T HA 0.067 4.419 4.350 0.003 0.000 0.301 99 T C -0.706 173.958 174.700 -0.060 0.000 1.115 99 T CA 0.260 62.347 62.100 -0.022 0.000 1.027 99 T CB -0.792 68.028 68.868 -0.080 0.000 1.063 99 T HN 0.472 8.732 8.240 0.033 0.000 0.669 100 T N 8.794 123.328 114.554 -0.033 0.000 2.776 100 T HA -0.009 4.313 4.350 -0.046 0.000 0.292 100 T C -1.052 173.600 174.700 -0.080 0.000 0.921 100 T CA 0.194 62.269 62.100 -0.041 0.000 1.038 100 T CB -0.197 68.668 68.868 -0.004 0.000 0.910 100 T HN 0.746 8.904 8.240 0.004 0.084 0.536 101 Q N 8.503 128.230 119.800 -0.120 0.000 2.304 101 Q HA 0.350 4.771 4.340 -0.163 -0.178 0.260 101 Q C -1.373 174.581 176.000 -0.077 0.000 0.965 101 Q CA -0.533 55.185 55.803 -0.141 0.000 0.898 101 Q CB 0.925 29.544 28.738 -0.199 0.000 1.196 101 Q HN 0.315 8.517 8.270 -0.114 0.000 0.402 102 V N 5.061 124.943 119.914 -0.052 0.000 3.012 102 V HA 0.326 4.427 4.120 -0.032 0.000 0.307 102 V C -2.673 173.411 176.094 -0.016 0.000 1.166 102 V CA -1.810 60.475 62.300 -0.025 0.000 0.974 102 V CB 4.381 36.203 31.823 -0.003 0.000 1.040 102 V HN 0.912 9.069 8.190 -0.056 0.000 0.428 103 E N 7.360 127.546 120.200 -0.022 0.000 2.101 103 E HA 0.377 4.828 4.350 -0.018 -0.111 0.260 103 E C -1.153 175.410 176.600 -0.062 0.000 0.897 103 E CA -0.984 55.397 56.400 -0.031 0.000 0.744 103 E CB 0.706 30.385 29.700 -0.036 0.000 1.140 103 E HN 0.299 8.644 8.360 -0.025 0.000 0.419 104 K N 1.185 121.546 120.400 -0.064 0.000 2.428 104 K HA 0.535 4.673 4.320 -0.303 0.000 0.279 104 K C -1.140 175.386 176.600 -0.124 0.000 1.041 104 K CA -2.333 53.865 56.287 -0.148 0.000 0.887 104 K CB 3.802 36.288 32.500 -0.023 0.000 1.535 104 K HN -0.211 8.028 8.250 -0.019 0.000 0.417 105 H N -0.302 118.813 119.070 0.076 0.000 2.652 105 H HA 0.279 5.026 4.556 0.082 -0.142 0.349 105 H C 0.757 176.148 175.328 0.105 0.000 1.099 105 H CA 1.218 57.313 56.048 0.079 0.000 1.417 105 H CB 0.387 30.181 29.762 0.054 0.000 1.457 105 H HN -0.010 8.212 8.280 -0.096 0.000 0.568 106 I N -3.524 117.190 120.570 0.240 0.000 2.607 106 I HA 0.556 4.938 4.170 0.179 -0.105 0.305 106 I C -1.697 174.476 176.117 0.092 0.000 0.995 106 I CA -1.641 59.782 61.300 0.206 0.000 1.148 106 I CB 3.132 41.337 38.000 0.341 0.000 1.323 106 I HN 0.913 9.266 8.210 0.237 0.000 0.461 107 I N 2.100 122.625 120.570 -0.076 0.000 2.405 107 I HA 0.486 4.830 4.170 -0.009 -0.179 0.280 107 I C -0.457 175.572 176.117 -0.146 0.000 1.027 107 I CA -2.753 58.482 61.300 -0.109 0.000 1.161 107 I CB -0.670 37.222 38.000 -0.179 0.000 1.300 107 I HN 0.722 8.694 8.210 -0.253 0.086 0.463 108 V N 4.032 123.957 119.914 0.017 0.000 2.481 108 V HA 0.530 4.667 4.120 0.028 0.000 0.286 108 V C -1.997 174.107 176.094 0.017 0.000 1.042 108 V CA -3.158 59.169 62.300 0.046 0.000 0.928 108 V CB 1.263 33.166 31.823 0.135 0.000 0.986 108 V HN 0.870 9.107 8.190 0.079 0.000 0.462 109 A N 6.344 129.125 122.820 -0.065 0.000 2.310 109 A HA 0.121 4.455 4.320 0.023 0.000 0.300 109 A C -1.534 176.016 177.584 -0.058 0.000 1.269 109 A CA -1.380 50.632 52.037 -0.042 0.000 0.909 109 A CB -0.068 18.893 19.000 -0.065 0.000 1.144 109 A HN 0.840 8.796 8.150 -0.136 0.112 0.540 110 c N 4.555 123.181 118.600 0.043 0.000 2.405 110 c HA 0.822 5.511 4.570 -0.067 -0.160 0.365 110 c C -0.083 174.017 174.090 0.017 0.000 1.233 110 c CA -0.677 55.651 56.329 -0.001 0.000 2.230 110 c CB 1.224 43.713 42.510 -0.035 0.000 2.443 110 c HN 0.261 8.582 8.230 0.153 0.000 0.556 111 G N 1.778 110.570 108.800 -0.013 0.000 2.554 111 G HA2 0.253 4.227 3.960 0.022 0.000 0.306 111 G HA3 0.253 4.213 3.960 -0.001 0.000 0.306 111 G C -2.906 171.989 174.900 -0.008 0.000 1.320 111 G CA 0.336 45.437 45.100 0.001 0.000 0.800 111 G HN 0.689 8.955 8.290 -0.040 0.000 0.481 112 G N -3.279 105.521 108.800 -0.000 0.000 2.828 112 G HA2 -0.318 3.644 3.960 0.003 0.000 0.463 112 G HA3 -0.318 3.639 3.960 -0.005 0.000 0.463 112 G C -1.737 173.164 174.900 0.002 0.000 1.394 112 G CA -0.423 44.677 45.100 -0.000 0.000 0.862 112 G HN -0.124 8.169 8.290 0.006 0.000 0.540 113 K N -0.508 119.893 120.400 0.002 0.000 2.535 113 K HA 0.388 4.710 4.320 0.003 0.000 0.253 113 K C -0.931 175.669 176.600 0.001 0.000 0.953 113 K CA -2.112 54.177 56.287 0.003 0.000 0.863 113 K CB 1.042 33.545 32.500 0.005 0.000 1.111 113 K HN -0.050 8.201 8.250 0.002 0.000 0.431 114 P HA 0.224 4.643 4.420 -0.002 0.000 0.273 114 P C -1.642 175.651 177.300 -0.011 0.000 1.250 114 P CA -0.628 62.469 63.100 -0.005 0.000 0.793 114 P CB 1.267 32.963 31.700 -0.008 0.000 1.011 115 S N 0.214 115.902 115.700 -0.019 0.000 2.465 115 S HA -0.118 4.601 4.470 -0.021 -0.261 0.307 115 S C -0.143 174.421 174.600 -0.059 0.000 1.187 115 S CA 0.014 58.192 58.200 -0.037 0.000 1.141 115 S CB -0.538 62.634 63.200 -0.047 0.000 1.108 115 S HN -0.018 8.282 8.310 -0.017 0.000 0.525 116 V N -1.467 118.421 119.914 -0.044 0.000 2.919 116 V HA 0.589 4.688 4.120 -0.037 0.000 0.316 116 V C -2.469 173.601 176.094 -0.041 0.000 1.077 116 V CA -4.396 57.885 62.300 -0.032 0.000 0.977 116 V CB 1.575 33.394 31.823 -0.006 0.000 1.039 116 V HN 0.996 9.166 8.190 -0.033 0.000 0.441 117 P HA 0.200 4.690 4.420 -0.089 -0.124 0.276 117 P C -1.263 175.970 177.300 -0.113 0.000 1.253 117 P CA 0.160 63.252 63.100 -0.015 0.000 0.766 117 P CB -0.168 31.642 31.700 0.183 0.000 0.845 118 V N -0.221 119.441 119.914 -0.420 0.000 3.539 118 V HA 0.182 4.064 4.120 -0.397 0.000 0.262 118 V C -1.504 173.827 176.094 -1.272 0.000 1.381 118 V CA -0.690 61.269 62.300 -0.569 0.000 1.060 118 V CB 2.120 33.791 31.823 -0.252 0.000 0.842 118 V HN 0.488 8.459 8.190 -0.366 0.000 0.445 119 H N -2.439 115.941 119.070 -1.150 0.000 3.008 119 H HA 0.209 3.944 4.556 -1.368 0.000 0.354 119 H C -1.985 172.843 175.328 -0.833 0.000 1.252 119 H CA -1.438 53.967 56.048 -1.071 0.000 1.117 119 H CB 4.280 33.804 29.762 -0.396 0.000 1.857 119 H HN -0.574 7.208 8.280 -0.830 0.000 0.547 120 F N 2.700 122.459 119.950 -0.319 0.000 2.350 120 F HA 0.047 4.588 4.527 0.023 0.000 0.365 120 F C -0.888 174.886 175.800 -0.044 0.000 1.122 120 F CA -0.474 57.481 58.000 -0.076 0.000 1.139 120 F CB 0.551 39.399 39.000 -0.254 0.000 1.220 120 F HN 0.297 8.673 8.300 0.125 0.000 0.499 121 D N 8.919 129.115 120.400 -0.339 0.000 2.091 121 D HA -0.195 4.343 4.640 -0.169 0.000 0.199 121 D C -0.021 176.001 176.300 -0.464 0.000 0.980 121 D CA 1.798 55.618 54.000 -0.300 0.000 0.831 121 D CB 1.701 42.371 40.800 -0.216 0.000 0.987 121 D HN 0.380 8.548 8.370 -0.337 0.000 0.460 122 A N -4.179 118.101 122.820 -0.901 0.000 2.457 122 A HA 0.166 4.167 4.320 -0.532 0.000 0.305 122 A C -2.951 174.192 177.584 -0.735 0.000 1.110 122 A CA -0.160 51.462 52.037 -0.693 0.000 0.616 122 A CB 1.351 20.208 19.000 -0.238 0.000 1.371 122 A HN -0.343 7.183 8.150 -1.040 0.000 0.525 123 S N -2.234 113.386 115.700 -0.134 0.000 2.638 123 S HA 0.671 5.238 4.470 0.040 -0.074 0.274 123 S C -1.643 173.014 174.600 0.095 0.000 1.157 123 S CA -1.112 57.136 58.200 0.079 0.000 0.826 123 S CB 3.499 66.895 63.200 0.327 0.000 1.139 123 S HN 0.119 8.410 8.310 -0.031 0.000 0.474 124 V N 0.000 120.001 119.914 0.145 0.000 2.409 124 V HA 0.000 4.189 4.120 0.114 0.000 0.244 124 V CA 0.000 62.389 62.300 0.148 0.000 1.235 124 V CB 0.000 31.878 31.823 0.093 0.000 1.184 124 V HN 0.000 8.193 8.190 0.191 0.111 0.556