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 2l25_1_A DATA FIRST_RESID 1 DATA SEQUENCE GMSQDLIRAA FEKRLSDWAK ARTPALPVAW QNTKFTPPAA GVYLRAYVMP DATA SEQUENCE AATISRDAAG DHRQYRGVFQ VNVVMPIGDG SRSAEQVAAE LDALFPVNLV DATA SEQUENCE MQSGGLAVRV RTPISNGQPT TGDADHTVPI SLGYDVQFYP E 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 3.957 3.960 -0.005 0.000 0.244 1 G C 0.000 174.898 174.900 -0.003 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 M N 1.533 121.132 119.600 -0.002 0.000 2.575 2 M HA 0.378 4.857 4.480 -0.002 0.000 0.284 2 M C -0.662 175.638 176.300 -0.000 0.000 1.253 2 M CA -0.536 54.763 55.300 -0.002 0.000 0.861 2 M CB 2.695 35.292 32.600 -0.004 0.000 1.733 2 M HN -0.248 8.042 8.290 -0.000 0.000 0.462 3 S N 0.069 115.770 115.700 0.001 0.000 4.149 3 S HA -0.561 3.916 4.470 0.011 0.000 0.536 3 S C 1.303 175.917 174.600 0.023 0.000 1.562 3 S CA 2.953 61.157 58.200 0.007 0.000 3.928 3 S CB -1.056 62.141 63.200 -0.006 0.000 1.486 3 S HN 0.493 8.803 8.310 -0.000 0.000 0.455 4 Q N 1.040 120.857 119.800 0.028 0.000 2.096 4 Q HA -0.383 4.043 4.340 0.143 0.000 0.208 4 Q C 1.579 177.597 176.000 0.030 0.000 0.993 4 Q CA 2.870 58.718 55.803 0.074 0.000 0.862 4 Q CB 0.002 28.793 28.738 0.088 0.000 0.915 4 Q HN -0.053 8.202 8.270 0.006 0.019 0.416 5 D N -1.254 119.149 120.400 0.005 0.000 2.178 5 D HA -0.208 4.407 4.640 -0.041 0.000 0.201 5 D C 2.190 178.475 176.300 -0.024 0.000 0.980 5 D CA 2.950 56.937 54.000 -0.022 0.000 0.842 5 D CB -0.094 40.694 40.800 -0.020 0.000 0.948 5 D HN -0.649 7.726 8.370 0.008 0.000 0.472 6 L N -1.483 119.739 121.223 -0.001 0.000 2.042 6 L HA -0.382 3.958 4.340 0.001 0.000 0.210 6 L C 2.042 178.927 176.870 0.026 0.000 1.076 6 L CA 2.837 57.683 54.840 0.010 0.000 0.749 6 L CB -0.474 41.597 42.059 0.019 0.000 0.893 6 L HN -0.648 7.469 8.230 0.007 0.118 0.432 7 I N -2.535 118.060 120.570 0.042 0.000 2.069 7 I HA -0.444 3.802 4.170 0.126 0.000 0.237 7 I C 3.093 179.243 176.117 0.055 0.000 1.053 7 I CA 2.430 63.778 61.300 0.080 0.000 1.311 7 I CB -1.540 36.512 38.000 0.086 0.000 1.030 7 I HN -0.940 7.208 8.210 0.041 0.087 0.398 8 R N -0.442 119.981 120.500 -0.130 0.000 2.115 8 R HA -0.481 3.486 4.340 -0.621 0.000 0.230 8 R C 1.926 178.137 176.300 -0.148 0.000 1.111 8 R CA 3.240 59.155 56.100 -0.309 0.000 0.976 8 R CB -0.029 30.054 30.300 -0.362 0.000 0.870 8 R HN -0.577 7.625 8.270 -0.114 0.000 0.445 9 A N -2.487 120.279 122.820 -0.091 0.000 2.024 9 A HA -0.269 3.972 4.320 -0.132 0.000 0.220 9 A C 1.353 178.932 177.584 -0.010 0.000 1.164 9 A CA 2.722 54.716 52.037 -0.071 0.000 0.643 9 A CB -0.647 18.326 19.000 -0.045 0.000 0.806 9 A HN 0.246 8.347 8.150 -0.081 0.000 0.451 10 A N -1.657 121.201 122.820 0.063 0.000 1.898 10 A HA -0.258 4.070 4.320 0.013 0.000 0.216 10 A C 1.507 179.126 177.584 0.058 0.000 1.181 10 A CA 2.714 54.783 52.037 0.053 0.000 0.620 10 A CB -0.583 18.439 19.000 0.037 0.000 0.819 10 A HN -0.316 7.753 8.150 0.097 0.140 0.442 11 F N -1.373 118.477 119.950 -0.168 0.000 2.095 11 F HA -0.296 4.169 4.527 -0.104 0.000 0.298 11 F C 2.424 178.193 175.800 -0.053 0.000 1.104 11 F CA 2.620 60.544 58.000 -0.128 0.000 1.232 11 F CB -0.665 38.247 39.000 -0.146 0.000 0.987 11 F HN -0.889 7.623 8.300 0.513 0.096 0.475 12 E N -1.162 119.010 120.200 -0.046 0.000 2.106 12 E HA -0.417 4.000 4.350 0.112 0.000 0.192 12 E C 2.312 178.971 176.600 0.098 0.000 0.984 12 E CA 3.091 59.435 56.400 -0.093 0.000 0.806 12 E CB -0.377 29.085 29.700 -0.398 0.000 0.750 12 E HN -0.172 8.112 8.360 -0.125 0.000 0.458 13 K N -0.979 119.447 120.400 0.044 0.000 2.103 13 K HA -0.276 4.076 4.320 0.052 0.000 0.207 13 K C 1.870 178.514 176.600 0.073 0.000 1.048 13 K CA 2.854 59.170 56.287 0.048 0.000 0.930 13 K CB -0.035 32.474 32.500 0.015 0.000 0.716 13 K HN -0.630 7.498 8.250 0.015 0.131 0.444 14 R N -3.126 117.413 120.500 0.064 0.000 2.103 14 R HA -0.045 4.330 4.340 0.058 0.000 0.212 14 R C 2.031 178.434 176.300 0.172 0.000 1.107 14 R CA 2.217 58.347 56.100 0.049 0.000 1.025 14 R CB 0.755 30.992 30.300 -0.105 0.000 0.929 14 R HN -0.706 7.575 8.270 0.050 0.019 0.456 15 L N -0.658 120.723 121.223 0.262 0.000 2.072 15 L HA -0.171 4.374 4.340 0.341 0.000 0.205 15 L C 1.488 178.652 176.870 0.489 0.000 1.079 15 L CA 2.705 57.785 54.840 0.401 0.000 0.752 15 L CB 0.103 42.454 42.059 0.486 0.000 0.906 15 L HN -0.124 8.254 8.230 0.247 0.000 0.436 16 S N 0.507 116.505 115.700 0.498 0.000 2.368 16 S HA -0.420 4.293 4.470 0.405 0.000 0.225 16 S C 1.518 176.299 174.600 0.302 0.000 1.030 16 S CA 4.525 62.978 58.200 0.422 0.000 0.999 16 S CB -0.279 63.179 63.200 0.431 0.000 0.844 16 S HN 0.065 8.561 8.310 0.493 0.109 0.459 17 D N 1.518 122.074 120.400 0.260 0.000 2.178 17 D HA -0.238 4.494 4.640 0.154 0.000 0.201 17 D C 1.420 177.848 176.300 0.213 0.000 0.980 17 D CA 3.337 57.453 54.000 0.193 0.000 0.842 17 D CB 0.010 40.901 40.800 0.151 0.000 0.948 17 D HN -0.609 7.916 8.370 0.258 0.000 0.472 18 W N 0.621 121.975 121.300 0.090 0.000 2.409 18 W HA -0.285 4.411 4.660 0.060 0.000 0.299 18 W C 0.962 177.526 176.519 0.075 0.000 1.203 18 W CA 3.712 61.104 57.345 0.079 0.000 1.298 18 W CB 0.221 29.739 29.460 0.097 0.000 1.127 18 W HN -0.539 7.742 8.180 0.441 0.164 0.528 19 A N -0.867 122.085 122.820 0.221 0.000 1.908 19 A HA -0.445 3.635 4.320 -0.400 0.000 0.218 19 A C 1.689 179.186 177.584 -0.144 0.000 1.181 19 A CA 3.483 55.493 52.037 -0.045 0.000 0.627 19 A CB -0.585 18.513 19.000 0.163 0.000 0.818 19 A HN 0.118 8.495 8.150 0.495 0.071 0.445 20 K N -3.659 116.726 120.400 -0.024 0.000 2.186 20 K HA -0.173 4.132 4.320 -0.024 0.000 0.202 20 K C 1.235 177.792 176.600 -0.071 0.000 1.052 20 K CA 1.881 58.157 56.287 -0.019 0.000 0.965 20 K CB -0.494 32.039 32.500 0.055 0.000 0.746 20 K HN -0.499 7.790 8.250 0.066 0.000 0.457 21 A N -0.435 122.328 122.820 -0.096 0.000 1.969 21 A HA -0.131 4.153 4.320 -0.059 0.000 0.218 21 A C 0.799 178.265 177.584 -0.196 0.000 1.169 21 A CA 1.302 53.274 52.037 -0.109 0.000 0.635 21 A CB -0.305 18.653 19.000 -0.069 0.000 0.810 21 A HN -0.499 7.522 8.150 -0.072 0.085 0.445 22 R N -1.679 118.601 120.500 -0.367 0.000 2.698 22 R HA -0.147 3.971 4.340 -0.370 0.000 0.266 22 R C 1.062 177.232 176.300 -0.217 0.000 1.026 22 R CA 0.830 56.687 56.100 -0.405 0.000 1.102 22 R CB 0.454 30.356 30.300 -0.664 0.000 0.978 22 R HN -0.458 7.519 8.270 -0.464 0.014 0.436 23 T N 5.225 119.683 114.554 -0.159 0.000 2.652 23 T HA -0.132 4.172 4.350 -0.077 0.000 0.267 23 T C -0.184 174.468 174.700 -0.080 0.000 1.039 23 T CA 2.886 64.930 62.100 -0.093 0.000 1.153 23 T CB -0.652 68.177 68.868 -0.066 0.000 0.863 23 T HN 0.512 8.652 8.240 -0.167 0.000 0.428 24 P HA 0.005 4.404 4.420 -0.034 0.000 0.230 24 P C -1.480 175.786 177.300 -0.057 0.000 1.158 24 P CA -0.009 63.057 63.100 -0.056 0.000 0.769 24 P CB -0.267 31.406 31.700 -0.045 0.000 0.807 25 A N -2.324 120.436 122.820 -0.101 0.000 1.786 25 A HA -0.350 4.164 4.320 -0.142 -0.278 0.237 25 A C -0.643 176.920 177.584 -0.035 0.000 1.309 25 A CA 0.631 52.617 52.037 -0.084 0.000 0.713 25 A CB -1.135 17.841 19.000 -0.040 0.000 1.194 25 A HN -0.767 7.106 8.150 -0.142 0.191 0.252 26 L N 4.959 126.149 121.223 -0.055 0.000 2.357 26 L HA 0.316 4.675 4.340 0.031 0.000 0.273 26 L C -1.070 175.818 176.870 0.029 0.000 1.080 26 L CA -3.195 51.647 54.840 0.004 0.000 0.803 26 L CB -0.541 41.522 42.059 0.008 0.000 1.174 26 L HN -0.344 7.808 8.230 -0.130 0.000 0.443 27 P HA 0.094 4.590 4.420 0.127 0.000 0.271 27 P C -1.526 175.578 177.300 -0.326 0.000 1.218 27 P CA -0.746 62.366 63.100 0.020 0.000 0.780 27 P CB 0.944 32.779 31.700 0.224 0.000 0.901 28 V N 0.514 119.799 119.914 -1.048 0.000 2.320 28 V HA 0.146 3.924 4.120 -0.571 0.000 0.257 28 V C -1.523 173.794 176.094 -1.295 0.000 0.996 28 V CA -1.613 60.126 62.300 -0.936 0.000 0.928 28 V CB 0.494 32.043 31.823 -0.457 0.000 1.169 28 V HN 0.116 7.165 8.190 -1.900 0.000 0.475 29 A N 6.939 129.316 122.820 -0.739 0.000 2.545 29 A HA 0.053 4.384 4.320 0.019 0.000 0.297 29 A C -1.190 176.275 177.584 -0.197 0.000 1.340 29 A CA -0.171 51.722 52.037 -0.241 0.000 1.016 29 A CB -0.615 18.402 19.000 0.029 0.000 1.122 29 A HN -0.056 7.802 8.150 -0.487 0.000 0.537 30 W N 3.279 124.654 121.300 0.125 0.000 2.166 30 W HA 0.270 5.202 4.660 0.172 -0.169 0.364 30 W C 0.917 177.526 176.519 0.150 0.000 1.344 30 W CA -1.385 56.056 57.345 0.161 0.000 1.471 30 W CB 0.999 30.565 29.460 0.175 0.000 1.220 30 W HN -0.302 8.063 8.180 0.309 0.000 0.666 31 Q N 0.649 120.717 119.800 0.448 0.000 2.333 31 Q HA -0.353 4.093 4.340 0.177 0.000 0.299 31 Q C 0.784 176.914 176.000 0.217 0.000 1.067 31 Q CA 2.293 58.258 55.803 0.270 0.000 0.943 31 Q CB 0.304 29.205 28.738 0.271 0.000 1.233 31 Q HN 0.573 9.201 8.270 0.597 0.000 0.401 32 N N -1.489 117.291 118.700 0.134 0.000 2.758 32 N HA -0.411 4.373 4.740 0.072 0.000 0.245 32 N C -0.572 175.015 175.510 0.129 0.000 1.059 32 N CA 2.148 55.260 53.050 0.104 0.000 0.900 32 N CB -0.473 38.063 38.487 0.082 0.000 1.145 32 N HN 0.600 9.036 8.380 0.094 0.000 0.590 33 T N 1.613 116.286 114.554 0.199 0.000 2.943 33 T HA 0.208 4.664 4.350 0.177 0.000 0.284 33 T C -1.006 173.839 174.700 0.243 0.000 1.015 33 T CA -0.112 62.137 62.100 0.247 0.000 1.042 33 T CB 1.434 70.550 68.868 0.413 0.000 1.055 33 T HN -0.578 7.681 8.240 0.236 0.123 0.500 34 K N 1.331 121.860 120.400 0.216 0.000 2.385 34 K HA 0.172 4.634 4.320 0.236 0.000 0.248 34 K C -0.781 175.975 176.600 0.260 0.000 0.955 34 K CA -0.785 55.625 56.287 0.205 0.000 0.816 34 K CB 1.839 34.390 32.500 0.086 0.000 1.250 34 K HN 0.010 8.357 8.250 0.162 0.000 0.434 35 F N 1.255 121.233 119.950 0.048 0.000 2.557 35 F HA 0.222 4.776 4.527 0.046 0.000 0.316 35 F C -0.934 174.858 175.800 -0.014 0.000 1.141 35 F CA -0.205 57.819 58.000 0.039 0.000 0.922 35 F CB 2.149 41.188 39.000 0.065 0.000 1.194 35 F HN -0.036 8.449 8.300 0.308 0.000 0.443 36 T N 4.077 118.682 114.554 0.084 0.000 2.886 36 T HA 0.228 4.575 4.350 -0.005 0.000 0.330 36 T C -2.552 172.145 174.700 -0.005 0.000 1.488 36 T CA -1.296 60.808 62.100 0.007 0.000 1.054 36 T CB 1.180 70.026 68.868 -0.036 0.000 1.348 36 T HN -0.304 7.946 8.240 0.017 0.000 0.489 37 P HA 0.307 4.686 4.420 -0.069 0.000 0.271 37 P C -1.998 175.286 177.300 -0.027 0.000 1.244 37 P CA -1.069 62.010 63.100 -0.036 0.000 0.793 37 P CB -0.781 30.905 31.700 -0.023 0.000 0.984 38 P HA -0.075 4.340 4.420 -0.009 0.000 0.274 38 P C -0.605 176.722 177.300 0.044 0.000 1.260 38 P CA -0.738 62.338 63.100 -0.040 0.000 0.793 38 P CB 0.592 32.231 31.700 -0.103 0.000 1.048 39 A N -1.195 121.679 122.820 0.091 0.000 2.990 39 A HA 0.023 4.376 4.320 0.055 0.000 0.282 39 A C -0.419 177.207 177.584 0.071 0.000 1.688 39 A CA -1.052 51.028 52.037 0.072 0.000 1.391 39 A CB -1.930 17.111 19.000 0.069 0.000 1.112 39 A HN 0.340 8.574 8.150 0.139 0.000 0.588 40 A N 2.065 124.916 122.820 0.051 0.000 2.860 40 A HA -0.290 4.049 4.320 0.032 0.000 0.267 40 A C -0.147 177.477 177.584 0.067 0.000 1.421 40 A CA 0.665 52.729 52.037 0.046 0.000 0.831 40 A CB -1.769 17.254 19.000 0.038 0.000 1.041 40 A HN 0.127 8.247 8.150 0.039 0.054 0.623 41 G N -6.323 102.534 108.800 0.094 0.000 2.176 41 G HA2 -0.310 3.740 3.960 0.149 0.000 0.232 41 G HA3 -0.310 3.725 3.960 0.125 0.000 0.232 41 G C -0.680 174.384 174.900 0.274 0.000 0.986 41 G CA 0.032 45.228 45.100 0.159 0.000 0.643 41 G HN -0.141 8.160 8.290 0.079 0.037 0.522 42 V N 3.435 123.479 119.914 0.218 0.000 2.465 42 V HA 0.440 4.831 4.120 0.137 -0.189 0.279 42 V C -1.266 175.024 176.094 0.327 0.000 1.045 42 V CA -0.894 61.521 62.300 0.192 0.000 0.938 42 V CB -0.231 31.650 31.823 0.096 0.000 0.986 42 V HN -0.446 7.645 8.190 0.157 0.193 0.467 43 Y N 1.621 121.929 120.300 0.014 0.000 2.764 43 Y HA 0.410 4.960 4.550 -0.001 0.000 0.331 43 Y C -3.033 172.859 175.900 -0.015 0.000 1.280 43 Y CA -2.295 55.806 58.100 0.001 0.000 1.065 43 Y CB 2.012 40.478 38.460 0.011 0.000 1.319 43 Y HN 0.296 8.551 8.280 -0.041 0.000 0.453 44 L N -0.154 121.075 121.223 0.009 0.000 2.504 44 L HA 0.490 4.920 4.340 -0.158 -0.186 0.265 44 L C -1.032 175.768 176.870 -0.116 0.000 0.975 44 L CA -0.742 54.040 54.840 -0.098 0.000 0.864 44 L CB 2.844 44.873 42.059 -0.051 0.000 1.212 44 L HN 0.103 8.403 8.230 0.116 0.000 0.416 45 R N 3.081 123.505 120.500 -0.127 0.000 2.234 45 R HA 0.211 4.642 4.340 -0.078 -0.138 0.324 45 R C -1.381 174.830 176.300 -0.149 0.000 1.054 45 R CA -0.505 55.536 56.100 -0.098 0.000 0.912 45 R CB 1.218 31.485 30.300 -0.056 0.000 1.030 45 R HN -0.159 8.004 8.270 -0.179 0.000 0.455 46 A N 5.636 128.355 122.820 -0.168 0.000 2.466 46 A HA 0.480 4.771 4.320 -0.295 -0.148 0.291 46 A C -2.563 175.032 177.584 0.019 0.000 1.234 46 A CA -1.073 50.856 52.037 -0.180 0.000 0.752 46 A CB 2.638 21.485 19.000 -0.255 0.000 1.153 46 A HN 0.723 8.768 8.150 -0.175 0.000 0.458 47 Y N 6.527 126.662 120.300 -0.275 0.000 2.434 47 Y HA 0.342 4.912 4.550 0.033 0.000 0.341 47 Y C -2.453 173.387 175.900 -0.100 0.000 0.965 47 Y CA -3.287 54.743 58.100 -0.116 0.000 1.205 47 Y CB 0.952 39.332 38.460 -0.134 0.000 1.121 47 Y HN 0.918 9.011 8.280 -0.311 0.000 0.507 48 V N 8.172 128.194 119.914 0.181 0.000 2.614 48 V HA -0.114 4.179 4.120 0.288 0.000 0.291 48 V C -0.158 175.724 176.094 -0.354 0.000 1.049 48 V CA 0.306 62.668 62.300 0.104 0.000 1.038 48 V CB 0.667 32.563 31.823 0.123 0.000 0.980 48 V HN 0.423 8.868 8.190 0.425 0.000 0.481 49 M N 6.562 125.955 119.600 -0.344 0.000 1.998 49 M HA 0.523 4.726 4.480 -0.463 0.000 0.289 49 M C -2.592 173.575 176.300 -0.222 0.000 0.886 49 M CA -3.027 52.027 55.300 -0.410 0.000 0.853 49 M CB 1.649 33.953 32.600 -0.493 0.000 1.462 49 M HN 0.605 8.816 8.290 -0.132 0.000 0.375 50 P HA 0.062 4.263 4.420 -0.365 0.000 0.273 50 P C -0.994 176.135 177.300 -0.285 0.000 1.250 50 P CA -0.567 62.327 63.100 -0.343 0.000 0.793 50 P CB 0.590 32.034 31.700 -0.426 0.000 1.011 51 A N -0.731 121.854 122.820 -0.391 0.000 2.425 51 A HA 0.014 4.277 4.320 -0.095 0.000 0.249 51 A C -1.551 175.995 177.584 -0.063 0.000 1.084 51 A CA 0.412 52.342 52.037 -0.179 0.000 0.781 51 A CB 0.905 19.857 19.000 -0.080 0.000 1.019 51 A HN 0.026 7.767 8.150 -0.681 0.000 0.490 52 A N 0.500 123.340 122.820 0.033 0.000 2.679 52 A HA 0.231 4.646 4.320 0.158 0.000 0.288 52 A C -0.785 176.840 177.584 0.068 0.000 1.160 52 A CA -0.360 51.727 52.037 0.085 0.000 0.763 52 A CB 0.494 19.526 19.000 0.054 0.000 1.270 52 A HN 0.073 8.231 8.150 0.014 0.000 0.417 53 T N -0.138 114.466 114.554 0.082 0.000 2.681 53 T HA -0.079 4.299 4.350 0.046 0.000 0.333 53 T C -0.227 174.495 174.700 0.037 0.000 1.049 53 T CA 0.111 62.243 62.100 0.053 0.000 1.002 53 T CB 0.562 69.460 68.868 0.051 0.000 1.161 53 T HN -0.101 8.210 8.240 0.117 0.000 0.519 54 I N -0.573 120.012 120.570 0.025 0.000 3.861 54 I HA 0.164 4.346 4.170 0.020 0.000 0.329 54 I C 0.107 176.230 176.117 0.011 0.000 1.321 54 I CA -0.391 60.920 61.300 0.017 0.000 1.126 54 I CB -0.842 37.166 38.000 0.013 0.000 1.018 54 I HN -0.041 8.183 8.210 0.023 0.000 0.407 55 S N 1.051 116.757 115.700 0.010 0.000 3.118 55 S HA -0.477 3.989 4.470 -0.006 0.000 0.631 55 S C -0.703 173.892 174.600 -0.009 0.000 2.944 55 S CA 1.429 59.628 58.200 -0.002 0.000 3.398 55 S CB 0.102 63.300 63.200 -0.003 0.000 0.312 55 S HN -0.459 7.756 8.310 0.019 0.106 1.625 56 R N 0.674 121.165 120.500 -0.015 0.000 1.972 56 R HA -0.180 4.147 4.340 -0.021 0.000 0.357 56 R C -1.695 174.587 176.300 -0.030 0.000 1.200 56 R CA 1.120 57.208 56.100 -0.020 0.000 1.089 56 R CB -0.542 29.749 30.300 -0.014 0.000 3.139 56 R HN 0.253 8.514 8.270 -0.015 0.000 0.492 57 D N 2.090 122.466 120.400 -0.041 0.000 2.758 57 D HA 0.224 4.824 4.640 -0.067 0.000 0.279 57 D C -0.574 175.689 176.300 -0.062 0.000 1.111 57 D CA -0.304 53.658 54.000 -0.063 0.000 1.109 57 D CB 1.963 42.715 40.800 -0.079 0.000 1.428 57 D HN -0.321 8.027 8.370 -0.037 0.000 0.586 58 A N -1.252 121.519 122.820 -0.082 0.000 2.551 58 A HA 0.703 4.995 4.320 -0.047 0.000 0.252 58 A C -0.928 176.619 177.584 -0.062 0.000 1.199 58 A CA 0.439 52.437 52.037 -0.065 0.000 0.972 58 A CB 0.468 19.430 19.000 -0.063 0.000 1.153 58 A HN 0.348 8.427 8.150 -0.118 0.000 0.559 59 A N -1.082 121.694 122.820 -0.074 0.000 2.583 59 A HA 0.333 4.635 4.320 -0.029 0.000 0.299 59 A C -0.121 177.439 177.584 -0.039 0.000 1.258 59 A CA -0.109 51.900 52.037 -0.047 0.000 0.682 59 A CB 0.633 19.607 19.000 -0.042 0.000 1.332 59 A HN -0.487 7.611 8.150 -0.086 0.000 0.485 60 G N -1.862 106.932 108.800 -0.011 0.000 4.543 60 G HA2 0.110 4.055 3.960 -0.026 0.000 0.286 60 G HA3 0.110 4.074 3.960 0.006 0.000 0.286 60 G C -1.906 173.010 174.900 0.027 0.000 1.112 60 G CA 0.278 45.377 45.100 -0.003 0.000 0.870 60 G HN -0.187 8.106 8.290 0.005 0.000 0.540 61 D N -1.266 119.161 120.400 0.045 0.000 2.478 61 D HA 0.422 5.117 4.640 0.091 0.000 0.240 61 D C -1.263 175.151 176.300 0.190 0.000 1.364 61 D CA -0.279 53.782 54.000 0.102 0.000 0.987 61 D CB 1.905 42.780 40.800 0.125 0.000 1.328 61 D HN -0.070 8.316 8.370 0.026 0.000 0.584 62 H N 2.252 121.264 119.070 -0.097 0.000 2.831 62 H HA 0.105 4.635 4.556 -0.043 0.000 0.263 62 H C -1.459 173.770 175.328 -0.165 0.000 1.457 62 H CA -0.160 55.834 56.048 -0.090 0.000 1.130 62 H CB 1.270 30.992 29.762 -0.066 0.000 1.789 62 H HN 0.048 8.295 8.280 -0.055 0.000 0.511 63 R N -0.019 120.392 120.500 -0.147 0.000 3.948 63 R HA -0.173 4.137 4.340 -0.050 0.000 0.462 63 R C -1.362 174.871 176.300 -0.110 0.000 0.241 63 R CA 0.540 56.587 56.100 -0.088 0.000 1.455 63 R CB -0.068 30.202 30.300 -0.051 0.000 1.112 63 R HN 0.155 8.211 8.270 -0.357 0.000 0.510 64 Q N -1.224 118.565 119.800 -0.020 0.000 2.040 64 Q HA 0.069 4.528 4.340 0.017 -0.109 0.212 64 Q C -0.897 175.182 176.000 0.131 0.000 0.766 64 Q CA -0.388 55.435 55.803 0.034 0.000 0.967 64 Q CB 1.766 30.525 28.738 0.036 0.000 1.202 64 Q HN 0.240 8.525 8.270 0.026 0.000 0.446 65 Y N 0.126 120.398 120.300 -0.047 0.000 3.152 65 Y HA -0.451 4.082 4.550 -0.029 0.000 0.212 65 Y C -1.595 174.320 175.900 0.026 0.000 1.198 65 Y CA 0.621 58.708 58.100 -0.022 0.000 1.220 65 Y CB -1.526 36.910 38.460 -0.039 0.000 1.326 65 Y HN 0.079 8.451 8.280 0.152 0.000 0.562 66 R N -2.136 118.387 120.500 0.040 0.000 2.580 66 R HA 0.053 4.500 4.340 0.065 -0.069 0.267 66 R C -1.657 174.619 176.300 -0.040 0.000 1.125 66 R CA -1.044 55.073 56.100 0.028 0.000 1.188 66 R CB 1.512 31.849 30.300 0.061 0.000 1.155 66 R HN -0.667 7.647 8.270 0.082 0.005 0.586 67 G N -3.574 105.244 108.800 0.030 0.000 2.490 67 G HA2 0.305 4.239 3.960 -0.043 0.000 0.308 67 G HA3 0.305 4.345 3.960 -0.027 -0.095 0.308 67 G C -3.308 171.645 174.900 0.089 0.000 1.286 67 G CA 0.282 45.387 45.100 0.007 0.000 0.825 67 G HN 0.233 8.585 8.290 0.103 0.000 0.479 68 V N -1.835 118.121 119.914 0.070 0.000 3.126 68 V HA 0.859 5.181 4.120 0.177 -0.096 0.314 68 V C -2.985 173.239 176.094 0.215 0.000 1.138 68 V CA -3.445 58.922 62.300 0.112 0.000 1.034 68 V CB 4.265 36.086 31.823 -0.004 0.000 1.075 68 V HN 0.272 8.462 8.190 0.000 0.000 0.442 69 F N 3.836 123.855 119.950 0.115 0.000 2.578 69 F HA 0.697 5.405 4.527 0.038 -0.158 0.311 69 F C -2.812 172.990 175.800 0.003 0.000 1.094 69 F CA -1.920 56.155 58.000 0.125 0.000 0.923 69 F CB 4.037 43.288 39.000 0.417 0.000 1.230 69 F HN 0.673 9.118 8.300 0.242 0.000 0.450 70 Q N 5.383 124.488 119.800 -1.158 0.000 2.274 70 Q HA 0.500 4.689 4.340 -0.474 -0.134 0.268 70 Q C -2.612 172.876 176.000 -0.855 0.000 1.015 70 Q CA -0.847 54.534 55.803 -0.703 0.000 0.775 70 Q CB 4.822 33.346 28.738 -0.356 0.000 1.256 70 Q HN 0.647 8.069 8.270 -1.414 0.000 0.442 71 V N 4.051 123.643 119.914 -0.538 0.000 2.715 71 V HA 0.763 4.863 4.120 -0.346 -0.188 0.310 71 V C -2.661 173.310 176.094 -0.204 0.000 1.054 71 V CA -2.890 59.213 62.300 -0.329 0.000 0.928 71 V CB 4.133 35.862 31.823 -0.156 0.000 1.007 71 V HN 0.488 8.450 8.190 -0.379 0.000 0.437 72 N N 5.754 124.351 118.700 -0.171 0.000 2.479 72 N HA 0.329 4.989 4.740 -0.133 0.000 0.261 72 N C -0.992 174.415 175.510 -0.170 0.000 0.979 72 N CA -1.306 51.652 53.050 -0.152 0.000 0.930 72 N CB 2.519 40.920 38.487 -0.143 0.000 1.172 72 N HN 0.346 8.621 8.380 -0.175 0.000 0.499 73 V N 6.735 126.569 119.914 -0.134 0.000 2.387 73 V HA -0.099 3.947 4.120 -0.123 0.000 0.260 73 V C -1.741 174.263 176.094 -0.149 0.000 1.054 73 V CA 0.655 62.884 62.300 -0.119 0.000 0.967 73 V CB -0.014 31.771 31.823 -0.063 0.000 1.036 73 V HN 0.269 8.390 8.190 -0.114 0.000 0.481 74 V N 9.338 129.102 119.914 -0.251 0.000 2.435 74 V HA 0.914 5.152 4.120 -0.150 -0.208 0.290 74 V C -2.003 173.996 176.094 -0.158 0.000 1.030 74 V CA -2.625 59.513 62.300 -0.270 0.000 0.881 74 V CB 3.433 34.920 31.823 -0.561 0.000 0.983 74 V HN -0.373 7.626 8.190 -0.318 0.000 0.445 75 M N 5.721 125.297 119.600 -0.040 0.000 2.484 75 M HA 0.678 5.186 4.480 0.047 0.000 0.289 75 M C -2.891 173.450 176.300 0.070 0.000 1.206 75 M CA -3.341 51.974 55.300 0.026 0.000 0.892 75 M CB 1.312 33.922 32.600 0.016 0.000 1.712 75 M HN -0.249 8.032 8.290 -0.015 0.000 0.462 76 P HA 0.299 4.898 4.420 0.094 -0.123 0.276 76 P C -0.727 176.629 177.300 0.092 0.000 1.244 76 P CA -0.843 62.310 63.100 0.089 0.000 0.801 76 P CB 1.228 32.975 31.700 0.079 0.000 1.006 77 I N 0.588 121.216 120.570 0.097 0.000 2.270 77 I HA -0.084 4.160 4.170 0.124 0.000 0.300 77 I C 0.514 176.669 176.117 0.064 0.000 1.186 77 I CA -0.026 61.336 61.300 0.103 0.000 1.431 77 I CB -2.060 36.006 38.000 0.110 0.000 1.485 77 I HN 0.205 8.370 8.210 0.080 0.093 0.650 78 G N 3.010 111.842 108.800 0.053 0.000 2.990 78 G HA2 -0.134 3.847 3.960 0.034 0.000 0.206 78 G HA3 -0.134 3.846 3.960 0.032 0.000 0.206 78 G C -0.827 174.092 174.900 0.032 0.000 1.169 78 G CA -0.358 44.764 45.100 0.037 0.000 0.819 78 G HN -0.231 8.049 8.290 0.055 0.043 0.517 79 D N -1.764 118.659 120.400 0.039 0.000 10.092 79 D HA -0.335 4.333 4.640 0.048 0.000 0.312 79 D C 0.101 176.416 176.300 0.024 0.000 2.843 79 D CA 0.416 54.437 54.000 0.035 0.000 2.551 79 D CB 0.583 41.399 40.800 0.026 0.000 1.086 79 D HN -0.536 7.735 8.370 0.051 0.130 0.830 80 G N 2.009 110.820 108.800 0.019 0.000 2.153 80 G HA2 -0.371 3.584 3.960 -0.008 0.000 0.252 80 G HA3 -0.371 3.589 3.960 0.001 0.000 0.252 80 G C -0.858 174.034 174.900 -0.012 0.000 0.994 80 G CA 0.145 45.245 45.100 -0.000 0.000 0.698 80 G HN 0.233 8.541 8.290 0.030 0.000 0.521 81 S N 0.208 115.904 115.700 -0.006 0.000 2.423 81 S HA -0.109 4.355 4.470 -0.010 0.000 0.302 81 S C 0.172 174.731 174.600 -0.068 0.000 1.143 81 S CA 0.126 58.317 58.200 -0.015 0.000 1.080 81 S CB -0.129 63.082 63.200 0.018 0.000 1.081 81 S HN -0.075 8.193 8.310 0.014 0.050 0.522 82 R N 6.672 127.133 120.500 -0.065 0.000 2.509 82 R HA 0.315 4.566 4.340 -0.148 0.000 0.300 82 R C 0.858 177.121 176.300 -0.061 0.000 0.985 82 R CA -0.793 55.253 56.100 -0.090 0.000 1.092 82 R CB 0.250 30.508 30.300 -0.071 0.000 1.237 82 R HN 0.071 8.317 8.270 -0.039 0.000 0.546 83 S N 1.949 117.627 115.700 -0.037 0.000 2.465 83 S HA -0.314 4.152 4.470 -0.007 0.000 0.241 83 S C 1.070 175.664 174.600 -0.010 0.000 1.000 83 S CA 2.457 60.650 58.200 -0.013 0.000 0.964 83 S CB -0.437 62.763 63.200 0.001 0.000 0.763 83 S HN 0.249 8.479 8.310 -0.032 0.061 0.512 84 A N 2.517 125.318 122.820 -0.032 0.000 1.940 84 A HA -0.378 3.928 4.320 -0.023 0.000 0.221 84 A C 2.053 179.626 177.584 -0.020 0.000 1.190 84 A CA 2.813 54.830 52.037 -0.032 0.000 0.647 84 A CB -0.877 18.088 19.000 -0.058 0.000 0.821 84 A HN -0.145 7.913 8.150 -0.052 0.061 0.457 85 E N -1.989 118.197 120.200 -0.023 0.000 2.028 85 E HA -0.436 3.903 4.350 -0.019 0.000 0.191 85 E C 2.452 179.058 176.600 0.010 0.000 0.988 85 E CA 3.307 59.698 56.400 -0.014 0.000 0.799 85 E CB -0.431 29.257 29.700 -0.020 0.000 0.755 85 E HN -0.392 7.935 8.360 -0.035 0.013 0.447 86 Q N -0.646 119.165 119.800 0.019 0.000 2.096 86 Q HA -0.300 4.065 4.340 0.042 0.000 0.208 86 Q C 2.741 178.792 176.000 0.085 0.000 0.993 86 Q CA 3.164 58.993 55.803 0.044 0.000 0.862 86 Q CB -0.296 28.464 28.738 0.037 0.000 0.915 86 Q HN -0.074 8.200 8.270 0.007 0.000 0.416 87 V N -0.292 119.676 119.914 0.090 0.000 2.307 87 V HA -0.456 3.825 4.120 0.268 0.000 0.245 87 V C 1.670 177.818 176.094 0.090 0.000 1.045 87 V CA 3.738 66.131 62.300 0.155 0.000 1.024 87 V CB -0.695 31.210 31.823 0.137 0.000 0.651 87 V HN -0.191 8.030 8.190 0.057 0.004 0.449 88 A N -0.122 122.711 122.820 0.021 0.000 1.917 88 A HA -0.448 3.835 4.320 -0.062 0.000 0.219 88 A C 1.611 179.188 177.584 -0.011 0.000 1.182 88 A CA 3.267 55.289 52.037 -0.024 0.000 0.633 88 A CB -0.859 18.121 19.000 -0.033 0.000 0.819 88 A HN 0.118 8.278 8.150 0.017 0.000 0.448 89 A N -2.670 120.165 122.820 0.026 0.000 1.930 89 A HA -0.208 4.122 4.320 0.016 0.000 0.215 89 A C 2.247 179.877 177.584 0.076 0.000 1.176 89 A CA 2.718 54.777 52.037 0.036 0.000 0.632 89 A CB -0.628 18.393 19.000 0.036 0.000 0.819 89 A HN 0.190 8.349 8.150 0.034 0.012 0.445 90 E N -0.666 119.620 120.200 0.144 0.000 2.106 90 E HA -0.308 4.174 4.350 0.220 0.000 0.192 90 E C 2.667 179.391 176.600 0.206 0.000 0.984 90 E CA 3.292 59.850 56.400 0.262 0.000 0.806 90 E CB 0.030 29.998 29.700 0.446 0.000 0.750 90 E HN -0.070 8.377 8.360 0.145 0.000 0.458 91 L N -1.804 119.430 121.223 0.018 0.000 2.217 91 L HA -0.323 3.748 4.340 -0.447 0.000 0.211 91 L C 1.833 178.668 176.870 -0.058 0.000 1.107 91 L CA 2.594 57.288 54.840 -0.243 0.000 0.783 91 L CB -0.197 41.607 42.059 -0.425 0.000 0.919 91 L HN 0.111 8.379 8.230 0.063 0.000 0.442 92 D N -0.413 119.971 120.400 -0.026 0.000 2.097 92 D HA -0.314 4.321 4.640 -0.009 0.000 0.195 92 D C 2.297 178.623 176.300 0.044 0.000 0.989 92 D CA 3.089 57.091 54.000 0.003 0.000 0.827 92 D CB -0.101 40.695 40.800 -0.008 0.000 0.966 92 D HN -0.418 7.817 8.370 -0.017 0.124 0.456 93 A N -0.240 122.613 122.820 0.054 0.000 1.948 93 A HA -0.224 4.120 4.320 0.041 0.000 0.220 93 A C 1.621 179.236 177.584 0.051 0.000 1.177 93 A CA 2.794 54.866 52.037 0.059 0.000 0.636 93 A CB -0.445 18.607 19.000 0.087 0.000 0.815 93 A HN -0.316 7.870 8.150 0.061 0.000 0.449 94 L N -5.005 116.254 121.223 0.059 0.000 2.313 94 L HA -0.117 4.203 4.340 -0.033 0.000 0.214 94 L C -0.975 175.827 176.870 -0.113 0.000 1.119 94 L CA 1.943 56.767 54.840 -0.027 0.000 0.809 94 L CB 1.221 43.199 42.059 -0.134 0.000 0.933 94 L HN -0.594 7.588 8.230 0.073 0.091 0.449 95 F N -1.639 118.217 119.950 -0.158 0.000 2.371 95 F HA 0.374 4.806 4.527 -0.158 0.000 0.343 95 F C -2.079 173.642 175.800 -0.133 0.000 1.150 95 F CA -3.188 54.712 58.000 -0.166 0.000 1.220 95 F CB -0.202 38.668 39.000 -0.216 0.000 1.475 95 F HN -0.569 7.695 8.300 0.202 0.158 0.521 96 P HA 0.068 4.482 4.420 -0.009 0.000 0.274 96 P C -0.107 177.172 177.300 -0.035 0.000 1.237 96 P CA -1.275 61.811 63.100 -0.023 0.000 0.793 96 P CB 1.317 32.994 31.700 -0.038 0.000 0.977 97 V N 1.479 121.373 119.914 -0.034 0.000 3.241 97 V HA -0.276 3.810 4.120 -0.056 0.000 0.269 97 V C 0.238 176.309 176.094 -0.037 0.000 1.151 97 V CA 1.821 64.097 62.300 -0.041 0.000 1.158 97 V CB -0.248 31.556 31.823 -0.032 0.000 0.764 97 V HN 0.353 8.527 8.190 -0.026 0.000 0.508 98 N N -2.257 116.423 118.700 -0.034 0.000 2.432 98 N HA -0.031 4.700 4.740 -0.014 0.000 0.174 98 N C -0.138 175.357 175.510 -0.025 0.000 1.037 98 N CA 0.526 53.561 53.050 -0.024 0.000 0.892 98 N CB 0.391 38.863 38.487 -0.024 0.000 1.049 98 N HN -0.475 7.789 8.380 -0.038 0.093 0.442 99 L N -1.465 119.728 121.223 -0.050 0.000 3.833 99 L HA -0.337 3.929 4.340 -0.123 0.000 0.447 99 L C -1.956 174.886 176.870 -0.046 0.000 1.213 99 L CA 0.234 55.033 54.840 -0.068 0.000 0.801 99 L CB -1.189 40.843 42.059 -0.044 0.000 1.676 99 L HN -0.405 7.683 8.230 -0.059 0.107 0.883 100 V N -0.344 119.538 119.914 -0.053 0.000 2.400 100 V HA -0.181 3.930 4.120 -0.015 0.000 0.263 100 V C 0.000 176.059 176.094 -0.059 0.000 1.026 100 V CA 1.435 63.712 62.300 -0.039 0.000 1.077 100 V CB -0.633 31.167 31.823 -0.038 0.000 1.054 100 V HN -0.175 7.979 8.190 -0.059 0.000 0.477 101 M N 7.028 126.595 119.600 -0.054 0.000 2.213 101 M HA 0.408 4.853 4.480 -0.058 0.000 0.286 101 M C -1.662 174.625 176.300 -0.021 0.000 1.008 101 M CA -1.042 54.218 55.300 -0.066 0.000 0.937 101 M CB 2.951 35.473 32.600 -0.131 0.000 1.600 101 M HN -0.069 8.201 8.290 -0.034 0.000 0.450 102 Q N 4.000 123.802 119.800 0.004 0.000 2.349 102 Q HA 0.334 4.833 4.340 0.080 -0.111 0.254 102 Q C 0.481 176.503 176.000 0.038 0.000 0.980 102 Q CA -0.526 55.306 55.803 0.047 0.000 0.924 102 Q CB 0.411 29.181 28.738 0.054 0.000 1.209 102 Q HN 0.362 8.627 8.270 -0.008 0.000 0.445 103 S N 4.465 120.197 115.700 0.053 0.000 2.589 103 S HA -0.133 4.359 4.470 0.038 0.000 0.265 103 S C 0.791 175.420 174.600 0.048 0.000 1.342 103 S CA -0.093 58.138 58.200 0.051 0.000 1.005 103 S CB 0.823 64.066 63.200 0.073 0.000 0.909 103 S HN -0.022 8.332 8.310 0.073 0.000 0.555 104 G N -1.192 107.627 108.800 0.033 0.000 2.559 104 G HA2 -0.193 3.783 3.960 0.028 0.000 0.216 104 G HA3 -0.193 3.777 3.960 0.017 0.000 0.216 104 G C -0.282 174.630 174.900 0.021 0.000 1.126 104 G CA 1.387 46.502 45.100 0.025 0.000 0.778 104 G HN 0.490 8.797 8.290 0.027 0.000 0.543 105 G N -0.634 108.181 108.800 0.024 0.000 2.695 105 G HA2 0.162 4.113 3.960 -0.015 0.000 0.219 105 G HA3 0.162 4.132 3.960 0.017 0.000 0.219 105 G C -1.024 173.865 174.900 -0.017 0.000 1.295 105 G CA -0.086 45.016 45.100 0.003 0.000 0.882 105 G HN 0.002 8.262 8.290 0.037 0.052 0.570 106 L N -2.847 118.385 121.223 0.015 0.000 2.216 106 L HA 0.426 4.655 4.340 -0.185 0.000 0.260 106 L C -1.080 175.880 176.870 0.150 0.000 1.036 106 L CA -2.402 52.428 54.840 -0.016 0.000 0.914 106 L CB 1.746 43.804 42.059 -0.000 0.000 1.501 106 L HN -0.799 7.461 8.230 0.049 0.000 0.485 107 A N -1.173 121.813 122.820 0.276 0.000 2.293 107 A HA 0.366 4.903 4.320 0.169 -0.116 0.302 107 A C -1.745 175.941 177.584 0.170 0.000 1.119 107 A CA -0.957 51.226 52.037 0.244 0.000 0.823 107 A CB 2.140 21.327 19.000 0.311 0.000 1.097 107 A HN 0.272 8.549 8.150 0.212 0.000 0.491 108 V N -0.165 119.812 119.914 0.106 0.000 2.876 108 V HA 0.890 5.254 4.120 0.133 -0.164 0.312 108 V C -2.277 173.881 176.094 0.107 0.000 1.085 108 V CA -2.797 59.552 62.300 0.082 0.000 0.945 108 V CB 4.295 36.110 31.823 -0.013 0.000 1.017 108 V HN -0.148 8.086 8.190 0.072 0.000 0.428 109 R N 4.628 125.256 120.500 0.212 0.000 2.548 109 R HA 0.363 4.793 4.340 0.151 0.000 0.280 109 R C -0.598 175.851 176.300 0.250 0.000 1.061 109 R CA -0.658 55.557 56.100 0.192 0.000 0.915 109 R CB 3.639 34.008 30.300 0.116 0.000 1.210 109 R HN 0.013 8.433 8.270 0.250 0.000 0.442 110 V N 4.513 124.457 119.914 0.050 0.000 2.490 110 V HA -0.275 3.622 4.120 -0.576 -0.122 0.250 110 V C 1.241 177.278 176.094 -0.095 0.000 1.061 110 V CA 2.355 64.496 62.300 -0.264 0.000 1.064 110 V CB 0.442 32.017 31.823 -0.413 0.000 0.670 110 V HN 0.793 8.998 8.190 0.024 0.000 0.461 111 R N -5.248 115.238 120.500 -0.024 0.000 1.206 111 R HA -0.376 3.964 4.340 0.000 0.000 0.020 111 R C -0.437 175.840 176.300 -0.038 0.000 0.960 111 R CA 2.552 58.645 56.100 -0.012 0.000 1.963 111 R CB -1.931 28.377 30.300 0.013 0.000 0.163 111 R HN 0.040 8.285 8.270 -0.014 0.016 0.724 112 T N -1.371 113.148 114.554 -0.059 0.000 2.882 112 T HA 0.264 4.590 4.350 -0.040 0.000 0.287 112 T C -1.361 173.296 174.700 -0.071 0.000 1.014 112 T CA -2.032 60.033 62.100 -0.057 0.000 1.049 112 T CB 0.309 69.142 68.868 -0.058 0.000 1.001 112 T HN -0.153 7.970 8.240 -0.077 0.071 0.525 113 P HA 0.064 4.452 4.420 -0.052 0.000 0.275 113 P C -0.192 177.067 177.300 -0.069 0.000 1.266 113 P CA -0.828 62.240 63.100 -0.053 0.000 0.793 113 P CB 0.918 32.595 31.700 -0.038 0.000 1.074 114 I N -1.837 118.694 120.570 -0.064 0.000 2.754 114 I HA -0.174 3.931 4.170 -0.109 0.000 0.285 114 I C 0.327 176.402 176.117 -0.071 0.000 1.166 114 I CA 0.554 61.804 61.300 -0.082 0.000 1.417 114 I CB -0.168 37.789 38.000 -0.073 0.000 1.382 114 I HN 0.239 8.420 8.210 -0.049 0.000 0.588 115 S N 4.017 119.668 115.700 -0.081 0.000 2.588 115 S HA 0.370 4.807 4.470 -0.055 0.000 0.275 115 S C -2.137 172.420 174.600 -0.073 0.000 1.130 115 S CA -0.784 57.376 58.200 -0.066 0.000 0.855 115 S CB 2.477 65.640 63.200 -0.060 0.000 1.116 115 S HN 0.327 8.576 8.310 -0.100 0.000 0.472 116 N N -0.342 118.322 118.700 -0.059 0.000 2.853 116 N HA 0.812 5.676 4.740 -0.068 -0.165 0.258 116 N C -1.797 173.686 175.510 -0.046 0.000 1.444 116 N CA -0.827 52.188 53.050 -0.058 0.000 0.837 116 N CB 3.736 42.191 38.487 -0.054 0.000 1.489 116 N HN 0.019 8.369 8.380 -0.050 0.000 0.529 117 G N -2.190 106.585 108.800 -0.043 0.000 2.663 117 G HA2 0.010 3.952 3.960 -0.030 0.000 0.299 117 G HA3 0.010 3.951 3.960 -0.032 0.000 0.299 117 G C -2.207 172.675 174.900 -0.030 0.000 1.372 117 G CA 0.139 45.219 45.100 -0.033 0.000 0.781 117 G HN -0.184 8.078 8.290 -0.047 0.000 0.491 118 Q N 0.564 120.351 119.800 -0.022 0.000 2.421 118 Q HA 0.025 4.352 4.340 -0.021 0.000 0.255 118 Q C -0.922 175.074 176.000 -0.007 0.000 1.013 118 Q CA -1.030 54.764 55.803 -0.015 0.000 0.895 118 Q CB 0.079 28.812 28.738 -0.007 0.000 1.271 118 Q HN 0.121 8.380 8.270 -0.020 0.000 0.460 119 P HA 0.240 4.794 4.420 0.012 -0.126 0.277 119 P C -0.867 176.462 177.300 0.048 0.000 1.271 119 P CA -0.828 62.292 63.100 0.034 0.000 0.795 119 P CB 0.967 32.714 31.700 0.078 0.000 1.101 120 T N -0.284 114.295 114.554 0.041 0.000 3.092 120 T HA 0.167 4.532 4.350 0.026 0.000 0.258 120 T C -0.192 174.512 174.700 0.007 0.000 1.031 120 T CA -1.315 60.798 62.100 0.022 0.000 0.925 120 T CB 0.586 69.454 68.868 -0.000 0.000 1.036 120 T HN -0.006 8.253 8.240 0.031 0.000 0.544 121 T N -0.644 113.926 114.554 0.027 0.000 0.541 121 T HA -0.405 3.716 4.350 -0.382 0.000 0.774 121 T C -1.208 173.396 174.700 -0.160 0.000 0.992 121 T CA 0.737 62.727 62.100 -0.184 0.000 4.077 121 T CB -0.197 68.537 68.868 -0.222 0.000 2.303 121 T HN -0.538 7.710 8.240 0.125 0.067 0.398 122 G N -0.750 107.909 108.800 -0.236 0.000 2.721 122 G HA2 0.239 4.148 3.960 -0.086 0.000 0.296 122 G HA3 0.239 4.391 3.960 -0.093 -0.247 0.296 122 G C -1.857 172.968 174.900 -0.125 0.000 1.383 122 G CA 0.070 45.093 45.100 -0.127 0.000 0.788 122 G HN -0.209 7.830 8.290 -0.419 0.000 0.500 123 D N -1.454 118.907 120.400 -0.065 0.000 2.269 123 D HA -0.123 4.487 4.640 -0.051 0.000 0.208 123 D C 0.726 177.002 176.300 -0.040 0.000 0.963 123 D CA 1.242 55.215 54.000 -0.045 0.000 0.864 123 D CB 0.488 41.276 40.800 -0.019 0.000 0.936 123 D HN 0.150 8.494 8.370 -0.043 0.000 0.505 124 A N -4.477 118.322 122.820 -0.035 0.000 2.449 124 A HA 0.058 4.365 4.320 -0.023 0.000 0.238 124 A C -2.652 174.938 177.584 0.010 0.000 1.009 124 A CA 0.096 52.126 52.037 -0.012 0.000 1.136 124 A CB 1.235 20.241 19.000 0.011 0.000 1.152 124 A HN -0.434 7.653 8.150 -0.037 0.041 0.469 125 D N -4.525 115.865 120.400 -0.016 0.000 2.610 125 D HA 0.693 5.527 4.640 0.101 -0.133 0.271 125 D C -1.662 174.634 176.300 -0.007 0.000 1.174 125 D CA -1.093 52.931 54.000 0.040 0.000 0.949 125 D CB 2.686 43.514 40.800 0.046 0.000 1.430 125 D HN -0.478 7.845 8.370 -0.079 0.000 0.467 126 H N -3.525 115.532 119.070 -0.021 0.000 2.864 126 H HA 0.465 5.005 4.556 -0.026 0.000 0.354 126 H C -1.474 173.821 175.328 -0.055 0.000 1.208 126 H CA -1.833 54.197 56.048 -0.031 0.000 1.191 126 H CB 4.817 34.564 29.762 -0.025 0.000 1.889 126 H HN -0.188 8.203 8.280 0.184 0.000 0.574 127 T N -1.972 112.632 114.554 0.084 0.000 3.172 127 T HA 0.592 5.147 4.350 -0.038 -0.228 0.320 127 T C -1.291 173.404 174.700 -0.008 0.000 1.085 127 T CA -0.843 61.253 62.100 -0.008 0.000 1.052 127 T CB 1.909 70.753 68.868 -0.039 0.000 1.107 127 T HN 0.156 8.464 8.240 0.114 0.000 0.458 128 V N -1.766 118.126 119.914 -0.036 0.000 2.547 128 V HA 0.609 4.713 4.120 -0.026 0.000 0.299 128 V C -1.949 174.111 176.094 -0.057 0.000 1.040 128 V CA -4.680 57.596 62.300 -0.040 0.000 0.913 128 V CB 0.990 32.785 31.823 -0.045 0.000 0.992 128 V HN -0.355 7.803 8.190 -0.053 0.000 0.449 129 P HA 0.150 4.527 4.420 -0.072 0.000 0.280 129 P C -1.923 175.331 177.300 -0.076 0.000 1.300 129 P CA -0.272 62.790 63.100 -0.064 0.000 0.785 129 P CB 0.057 31.728 31.700 -0.049 0.000 0.874 130 I N 5.921 126.431 120.570 -0.100 0.000 2.569 130 I HA 0.434 4.692 4.170 -0.099 -0.148 0.290 130 I C -1.493 174.541 176.117 -0.138 0.000 1.088 130 I CA -0.638 60.594 61.300 -0.113 0.000 1.047 130 I CB 3.172 41.102 38.000 -0.118 0.000 1.237 130 I HN -0.439 7.704 8.210 -0.112 0.000 0.421 131 S N 4.568 120.195 115.700 -0.121 0.000 2.615 131 S HA 0.665 5.159 4.470 -0.110 -0.090 0.268 131 S C -2.094 172.459 174.600 -0.079 0.000 1.146 131 S CA -0.233 57.904 58.200 -0.105 0.000 0.818 131 S CB 3.153 66.287 63.200 -0.110 0.000 1.111 131 S HN -0.097 8.147 8.310 -0.110 0.000 0.465 132 L N -5.578 115.626 121.223 -0.031 0.000 2.409 132 L HA 0.606 4.894 4.340 -0.086 0.000 0.255 132 L C -1.301 175.552 176.870 -0.029 0.000 1.027 132 L CA -1.549 53.242 54.840 -0.083 0.000 0.834 132 L CB 2.161 44.101 42.059 -0.200 0.000 1.426 132 L HN 0.225 8.493 8.230 0.063 0.000 0.411 133 G N -2.444 106.322 108.800 -0.058 0.000 2.580 133 G HA2 0.428 4.538 3.960 0.079 0.000 0.278 133 G HA3 0.428 4.393 3.960 0.009 0.000 0.278 133 G C -2.043 172.876 174.900 0.032 0.000 1.212 133 G CA -1.026 44.085 45.100 0.019 0.000 0.939 133 G HN 0.217 8.450 8.290 -0.095 0.000 0.513 134 Y N -4.038 116.314 120.300 0.087 0.000 2.624 134 Y HA 0.438 5.210 4.550 0.055 -0.189 0.334 134 Y C -2.044 173.905 175.900 0.082 0.000 1.155 134 Y CA -0.018 58.137 58.100 0.091 0.000 1.046 134 Y CB 5.010 43.570 38.460 0.167 0.000 1.316 134 Y HN -0.106 8.314 8.280 0.234 0.000 0.457 135 D N -1.168 119.403 120.400 0.285 0.000 2.566 135 D HA 0.372 5.106 4.640 0.156 0.000 0.254 135 D C -2.033 174.377 176.300 0.183 0.000 1.090 135 D CA -2.277 51.834 54.000 0.184 0.000 1.034 135 D CB 4.093 44.974 40.800 0.134 0.000 1.434 135 D HN 0.755 9.331 8.370 0.344 0.000 0.509 136 V N -1.358 118.658 119.914 0.170 0.000 2.569 136 V HA 0.396 4.792 4.120 0.178 -0.169 0.301 136 V C -1.383 174.818 176.094 0.179 0.000 1.044 136 V CA -1.078 61.333 62.300 0.186 0.000 0.874 136 V CB 2.681 34.647 31.823 0.238 0.000 1.002 136 V HN 0.497 8.862 8.190 0.155 -0.082 0.424 137 Q N 5.700 125.614 119.800 0.189 0.000 2.500 137 Q HA -0.018 4.441 4.340 0.200 0.000 0.215 137 Q C -0.427 175.707 176.000 0.224 0.000 1.062 137 Q CA 0.252 56.176 55.803 0.202 0.000 0.996 137 Q CB 1.256 30.168 28.738 0.291 0.000 1.239 137 Q HN 0.467 8.850 8.270 0.188 0.000 0.578 138 F N -0.421 119.460 119.950 -0.116 0.000 2.608 138 F HA 0.126 4.460 4.527 -0.322 0.000 0.383 138 F C -1.657 174.059 175.800 -0.141 0.000 1.371 138 F CA -1.162 56.723 58.000 -0.192 0.000 1.123 138 F CB 0.578 39.525 39.000 -0.088 0.000 1.207 138 F HN 0.031 8.469 8.300 0.230 0.000 0.512 139 Y N -0.548 119.750 120.300 -0.004 0.000 2.652 139 Y HA -0.017 4.530 4.550 -0.005 0.000 0.344 139 Y C -1.706 174.121 175.900 -0.122 0.000 1.254 139 Y CA -3.083 54.994 58.100 -0.039 0.000 1.480 139 Y CB -1.434 37.014 38.460 -0.021 0.000 1.345 139 Y HN -0.410 7.607 8.280 -0.439 0.000 0.617 140 P HA 0.080 4.432 4.420 -0.112 0.000 0.275 140 P C -1.123 176.226 177.300 0.082 0.000 1.228 140 P CA -0.545 62.558 63.100 0.006 0.000 0.786 140 P CB 0.693 32.404 31.700 0.019 0.000 0.927 141 E N 0.000 120.197 120.200 -0.005 0.000 2.725 141 E HA 0.000 4.402 4.350 0.086 0.000 0.291 141 E CA 0.000 56.413 56.400 0.022 0.000 0.976 141 E CB 0.000 29.682 29.700 -0.029 0.000 0.812 141 E HN 0.000 8.320 8.360 -0.067 0.000 0.440