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 3n08_1_A DATA FIRST_RESID -1 DATA SEQUENCE NAMQLTSQAF SYGRPIPKKY ScQGVGISPP LSFSDVPREA KSLVLIVEDP DATA SEQUENCE DVPPSVREDG LWIHWIVYNL SPVVSNLAEG AQIFAVQGLN TAGEIGYCPP DATA SEQUENCE cPPDAKHRYY FYAYALDVVL SDEEGVTKEQ LLEAMDGHII ATAELMGTYE DATA SEQUENCE K 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 N HA 0.000 4.746 4.740 0.010 0.000 0.220 -1 N C 0.000 175.520 175.510 0.017 0.000 1.280 -1 N CA 0.000 53.057 53.050 0.012 0.000 0.885 -1 N CB 0.000 38.495 38.487 0.013 0.000 1.341 0 A N -0.107 122.722 122.820 0.015 0.000 2.498 0 A HA -0.002 4.332 4.320 0.025 0.000 0.239 0 A C 0.305 177.906 177.584 0.028 0.000 1.068 0 A CA 0.127 52.177 52.037 0.021 0.000 0.766 0 A CB 0.633 19.643 19.000 0.017 0.000 1.003 0 A HN -0.476 7.681 8.150 0.011 0.000 0.497 1 M N 3.169 122.792 119.600 0.040 0.000 2.245 1 M HA -0.115 4.682 4.480 0.058 -0.282 0.335 1 M C -1.019 175.310 176.300 0.048 0.000 1.155 1 M CA 1.597 56.930 55.300 0.056 0.000 1.055 1 M CB 0.782 33.426 32.600 0.074 0.000 1.670 1 M HN 0.181 8.495 8.290 0.041 0.000 0.447 2 Q N 1.539 121.368 119.800 0.047 0.000 2.423 2 Q HA 0.347 4.699 4.340 0.020 0.000 0.278 2 Q C -2.274 173.719 176.000 -0.012 0.000 1.097 2 Q CA -1.870 53.943 55.803 0.016 0.000 0.809 2 Q CB 4.521 33.255 28.738 -0.007 0.000 1.391 2 Q HN 0.153 8.458 8.270 0.059 0.000 0.428 3 L N 3.871 125.057 121.223 -0.062 0.000 2.376 3 L HA 0.872 5.229 4.340 -0.310 -0.203 0.275 3 L C -1.524 175.214 176.870 -0.219 0.000 0.987 3 L CA -1.011 53.708 54.840 -0.202 0.000 0.828 3 L CB 2.478 44.438 42.059 -0.165 0.000 1.249 3 L HN 0.428 8.639 8.230 -0.031 0.000 0.409 4 T N 0.830 115.197 114.554 -0.311 0.000 2.838 4 T HA 0.364 4.516 4.350 -0.329 0.000 0.292 4 T C -2.026 172.392 174.700 -0.470 0.000 1.113 4 T CA -1.898 60.003 62.100 -0.332 0.000 1.008 4 T CB 2.558 71.292 68.868 -0.223 0.000 1.259 4 T HN 0.433 8.459 8.240 -0.357 0.000 0.520 5 S N -0.733 114.625 115.700 -0.571 0.000 2.571 5 S HA 0.429 4.681 4.470 -0.499 -0.081 0.284 5 S C 0.742 175.073 174.600 -0.448 0.000 1.128 5 S CA -2.270 55.551 58.200 -0.632 0.000 0.970 5 S CB 2.024 64.519 63.200 -1.175 0.000 1.039 5 S HN 0.325 8.300 8.310 -0.559 0.000 0.485 6 Q N 6.106 125.736 119.800 -0.283 0.000 2.488 6 Q HA -0.180 4.069 4.340 -0.152 0.000 0.211 6 Q C -0.310 175.621 176.000 -0.114 0.000 0.967 6 Q CA 2.103 57.808 55.803 -0.164 0.000 0.926 6 Q CB -0.590 28.092 28.738 -0.095 0.000 0.992 6 Q HN 0.707 8.822 8.270 -0.258 0.000 0.506 7 A N 0.148 122.876 122.820 -0.153 0.000 2.095 7 A HA 0.035 4.418 4.320 0.105 0.000 0.212 7 A C -1.090 176.607 177.584 0.188 0.000 1.162 7 A CA 0.552 52.626 52.037 0.060 0.000 0.753 7 A CB 1.557 20.640 19.000 0.139 0.000 0.840 7 A HN -0.473 7.454 8.150 -0.283 0.054 0.468 8 F N -6.555 113.338 119.950 -0.095 0.000 2.672 8 F HA 0.183 4.686 4.527 -0.041 0.000 0.311 8 F C -2.293 173.450 175.800 -0.094 0.000 1.113 8 F CA -2.209 55.745 58.000 -0.076 0.000 0.996 8 F CB 1.111 40.064 39.000 -0.078 0.000 1.286 8 F HN -0.848 7.154 8.300 -0.496 0.000 0.441 9 S N 0.427 116.156 115.700 0.048 0.000 2.669 9 S HA 0.004 4.420 4.470 -0.089 0.000 0.270 9 S C -0.063 174.612 174.600 0.126 0.000 1.225 9 S CA -1.830 56.377 58.200 0.012 0.000 0.991 9 S CB 1.267 64.494 63.200 0.045 0.000 0.987 9 S HN 0.138 8.517 8.310 0.114 0.000 0.552 10 Y N 2.328 122.633 120.300 0.008 0.000 2.805 10 Y HA -0.325 4.423 4.550 0.073 -0.154 0.331 10 Y C 1.132 177.075 175.900 0.072 0.000 1.241 10 Y CA 2.364 60.493 58.100 0.048 0.000 1.546 10 Y CB 0.012 38.482 38.460 0.017 0.000 1.248 10 Y HN 0.091 8.492 8.280 0.203 0.000 0.559 11 G N 7.668 116.341 108.800 -0.212 0.000 2.179 11 G HA2 -0.416 3.426 3.960 -0.197 0.000 0.260 11 G HA3 -0.416 3.602 3.960 0.097 0.000 0.260 11 G C -0.959 173.944 174.900 0.004 0.000 0.977 11 G CA 0.226 45.286 45.100 -0.067 0.000 0.641 11 G HN 0.782 8.656 8.290 -0.507 0.112 0.533 12 R N -0.205 120.325 120.500 0.050 0.000 2.607 12 R HA 0.468 4.829 4.340 0.035 0.000 0.261 12 R C -2.268 174.025 176.300 -0.012 0.000 1.051 12 R CA -3.850 52.283 56.100 0.054 0.000 1.110 12 R CB -0.850 29.518 30.300 0.113 0.000 1.158 12 R HN -0.519 7.756 8.270 0.097 0.053 0.543 13 P HA 0.018 4.544 4.420 -0.095 -0.163 0.271 13 P C -0.905 176.336 177.300 -0.099 0.000 1.220 13 P CA 0.258 63.315 63.100 -0.071 0.000 0.768 13 P CB 0.394 32.057 31.700 -0.061 0.000 0.848 14 I N 4.995 125.435 120.570 -0.217 0.000 2.533 14 I HA -0.080 3.822 4.170 -0.446 0.000 0.284 14 I C -1.563 174.637 176.117 0.139 0.000 1.109 14 I CA -1.059 60.086 61.300 -0.258 0.000 1.412 14 I CB -0.325 37.452 38.000 -0.372 0.000 1.396 14 I HN 0.199 8.296 8.210 -0.189 0.000 0.543 15 P HA -0.003 4.508 4.420 0.152 0.000 0.268 15 P C -0.037 177.342 177.300 0.132 0.000 1.208 15 P CA -0.631 62.586 63.100 0.195 0.000 0.777 15 P CB 0.875 32.689 31.700 0.191 0.000 0.875 16 K N 4.179 124.644 120.400 0.107 0.000 2.127 16 K HA -0.420 4.023 4.320 0.206 0.000 0.208 16 K C 2.109 178.609 176.600 -0.166 0.000 1.047 16 K CA 3.689 60.013 56.287 0.063 0.000 0.927 16 K CB -0.104 32.431 32.500 0.059 0.000 0.716 16 K HN 0.342 8.650 8.250 0.098 0.000 0.450 17 K N -4.574 115.633 120.400 -0.321 0.000 2.280 17 K HA -0.199 3.945 4.320 -0.292 0.000 0.202 17 K C 1.408 177.706 176.600 -0.503 0.000 1.047 17 K CA 2.434 58.448 56.287 -0.455 0.000 0.942 17 K CB -0.767 31.392 32.500 -0.568 0.000 0.739 17 K HN 0.078 8.109 8.250 -0.330 0.020 0.457 18 Y N -3.378 116.868 120.300 -0.090 0.000 2.466 18 Y HA 0.416 5.099 4.550 -0.054 -0.165 0.272 18 Y C -0.848 174.961 175.900 -0.151 0.000 1.169 18 Y CA -0.887 57.164 58.100 -0.082 0.000 1.285 18 Y CB -0.494 37.935 38.460 -0.051 0.000 1.078 18 Y HN -0.450 7.500 8.280 -0.445 0.063 0.523 19 S N -0.316 115.229 115.700 -0.258 0.000 2.767 19 S HA 0.420 4.666 4.470 -0.495 -0.073 0.300 19 S C 1.525 175.942 174.600 -0.304 0.000 1.123 19 S CA -2.544 55.357 58.200 -0.499 0.000 0.992 19 S CB 2.363 64.870 63.200 -1.156 0.000 1.138 19 S HN -0.320 7.542 8.310 -0.281 0.279 0.550 20 c N -1.462 116.959 118.600 -0.299 0.000 2.437 20 c HA -0.070 4.415 4.570 -0.142 0.000 0.283 20 c C 1.341 175.351 174.090 -0.133 0.000 1.424 20 c CA 0.415 56.639 56.329 -0.175 0.000 1.782 20 c CB -1.262 41.158 42.510 -0.150 0.000 1.833 20 c HN 0.308 8.320 8.230 -0.363 0.000 0.532 21 Q N 0.230 119.942 119.800 -0.146 0.000 2.472 21 Q HA -0.088 4.222 4.340 -0.051 0.000 0.208 21 Q C 0.364 176.322 176.000 -0.070 0.000 0.958 21 Q CA 0.775 56.538 55.803 -0.066 0.000 0.932 21 Q CB 0.500 29.248 28.738 0.016 0.000 1.007 21 Q HN -0.352 7.752 8.270 -0.217 0.036 0.508 22 G N -3.195 105.539 108.800 -0.109 0.000 3.212 22 G HA2 0.229 4.138 3.960 -0.085 0.000 0.188 22 G HA3 0.229 4.110 3.960 -0.131 0.000 0.188 22 G C -0.995 173.846 174.900 -0.098 0.000 1.254 22 G CA -1.183 43.853 45.100 -0.106 0.000 0.957 22 G HN -0.766 7.403 8.290 -0.143 0.035 0.596 23 V N 0.848 120.700 119.914 -0.102 0.000 2.594 23 V HA -0.309 3.775 4.120 -0.060 0.000 0.253 23 V C 0.257 176.319 176.094 -0.053 0.000 1.069 23 V CA 1.379 63.635 62.300 -0.074 0.000 1.082 23 V CB 0.108 31.887 31.823 -0.073 0.000 0.680 23 V HN 0.039 8.156 8.190 -0.122 0.000 0.469 24 G N -0.241 108.524 108.800 -0.058 0.000 2.149 24 G HA2 -0.291 3.793 3.960 0.013 0.000 0.235 24 G HA3 -0.291 3.671 3.960 0.002 0.000 0.235 24 G C -0.578 174.400 174.900 0.129 0.000 1.018 24 G CA 0.195 45.306 45.100 0.018 0.000 0.728 24 G HN -0.395 7.821 8.290 -0.098 0.016 0.508 25 I N -5.539 115.065 120.570 0.056 0.000 2.945 25 I HA 0.279 4.426 4.170 -0.038 0.000 0.292 25 I C -0.564 175.426 176.117 -0.212 0.000 1.093 25 I CA -1.853 59.437 61.300 -0.017 0.000 1.336 25 I CB 1.745 39.740 38.000 -0.008 0.000 1.435 25 I HN -1.059 7.154 8.210 0.006 0.000 0.593 26 S N -0.404 114.855 115.700 -0.734 0.000 2.562 26 S HA 0.129 3.246 4.470 -2.255 0.000 0.281 26 S C -0.925 173.358 174.600 -0.528 0.000 1.333 26 S CA -1.901 55.527 58.200 -1.287 0.000 1.052 26 S CB -0.179 62.179 63.200 -1.402 0.000 0.884 26 S HN 0.071 8.018 8.310 -0.605 0.000 0.506 27 P HA 0.259 3.794 4.420 -1.474 0.000 0.276 27 P C -1.988 175.088 177.300 -0.372 0.000 1.244 27 P CA -2.099 60.508 63.100 -0.821 0.000 0.801 27 P CB -0.272 31.045 31.700 -0.639 0.000 1.006 28 P HA -0.010 4.543 4.420 -0.098 -0.192 0.268 28 P C -1.269 175.883 177.300 -0.247 0.000 1.205 28 P CA -0.179 62.811 63.100 -0.183 0.000 0.771 28 P CB 1.271 32.889 31.700 -0.136 0.000 0.858 29 L N 1.641 122.754 121.223 -0.184 0.000 2.422 29 L HA 0.604 4.881 4.340 -0.401 -0.178 0.264 29 L C -1.130 175.561 176.870 -0.299 0.000 0.984 29 L CA -1.001 53.652 54.840 -0.312 0.000 0.819 29 L CB 4.715 46.588 42.059 -0.310 0.000 1.330 29 L HN 0.086 8.256 8.230 -0.100 0.000 0.410 30 S N 0.194 115.652 115.700 -0.404 0.000 2.521 30 S HA 0.653 5.337 4.470 -0.122 -0.288 0.295 30 S C -1.192 173.160 174.600 -0.413 0.000 1.098 30 S CA -1.204 56.836 58.200 -0.267 0.000 0.999 30 S CB 2.862 65.977 63.200 -0.143 0.000 1.034 30 S HN 0.522 8.560 8.310 -0.452 0.000 0.483 31 F N 3.935 123.869 119.950 -0.026 0.000 2.458 31 F HA 0.598 5.288 4.527 -0.016 -0.173 0.336 31 F C -0.918 174.875 175.800 -0.011 0.000 1.114 31 F CA -1.091 56.901 58.000 -0.014 0.000 0.987 31 F CB 2.713 41.712 39.000 -0.001 0.000 1.130 31 F HN 0.706 9.057 8.300 0.265 0.108 0.458 32 S N 0.643 116.429 115.700 0.144 0.000 2.548 32 S HA 0.145 4.669 4.470 0.090 0.000 0.286 32 S C -0.706 173.941 174.600 0.078 0.000 1.098 32 S CA -1.657 56.594 58.200 0.086 0.000 0.930 32 S CB 2.747 65.967 63.200 0.034 0.000 1.070 32 S HN 0.320 8.704 8.310 0.123 0.000 0.480 33 D N 0.906 121.341 120.400 0.058 0.000 2.723 33 D HA -0.366 4.296 4.640 0.037 0.000 0.236 33 D C -1.587 174.745 176.300 0.053 0.000 1.138 33 D CA 1.509 55.536 54.000 0.045 0.000 0.676 33 D CB -1.396 39.424 40.800 0.034 0.000 1.069 33 D HN 0.559 8.961 8.370 0.052 0.000 0.430 34 V N -1.582 118.368 119.914 0.061 0.000 2.585 34 V HA -0.084 4.073 4.120 0.062 0.000 0.296 34 V C -1.597 174.517 176.094 0.034 0.000 1.035 34 V CA -0.906 61.425 62.300 0.051 0.000 1.084 34 V CB 0.236 32.079 31.823 0.033 0.000 0.953 34 V HN -0.300 7.911 8.190 0.066 0.019 0.483 35 P HA 0.084 4.520 4.420 0.026 0.000 0.267 35 P C 0.367 177.680 177.300 0.021 0.000 1.200 35 P CA -0.241 62.876 63.100 0.028 0.000 0.772 35 P CB 0.977 32.697 31.700 0.033 0.000 0.855 36 R N 3.239 123.749 120.500 0.017 0.000 2.139 36 R HA -0.423 3.923 4.340 0.010 0.000 0.243 36 R C 0.832 177.139 176.300 0.012 0.000 1.145 36 R CA 3.131 59.239 56.100 0.012 0.000 0.976 36 R CB 0.184 30.491 30.300 0.011 0.000 0.866 36 R HN 0.457 8.737 8.270 0.017 0.000 0.449 37 E N -3.969 116.241 120.200 0.017 0.000 2.478 37 E HA -0.122 4.238 4.350 0.017 0.000 0.198 37 E C -0.678 175.935 176.600 0.022 0.000 1.046 37 E CA 0.491 56.902 56.400 0.020 0.000 0.870 37 E CB -0.543 29.171 29.700 0.024 0.000 0.818 37 E HN 0.003 8.350 8.360 0.019 0.025 0.527 38 A N -1.303 121.529 122.820 0.020 0.000 2.477 38 A HA -0.113 4.390 4.320 0.029 -0.166 0.246 38 A C -0.001 177.587 177.584 0.007 0.000 1.078 38 A CA 0.499 52.547 52.037 0.019 0.000 0.770 38 A CB 0.355 19.363 19.000 0.014 0.000 1.011 38 A HN -0.665 7.340 8.150 0.019 0.157 0.494 39 K N 1.566 121.971 120.400 0.008 0.000 2.367 39 K HA 0.212 4.528 4.320 -0.006 0.000 0.195 39 K C -0.165 176.429 176.600 -0.011 0.000 1.060 39 K CA -0.141 56.145 56.287 -0.003 0.000 1.022 39 K CB 1.461 33.961 32.500 -0.001 0.000 0.894 39 K HN 0.355 8.615 8.250 0.016 0.000 0.540 40 S N -4.310 111.386 115.700 -0.007 0.000 2.588 40 S HA 0.558 5.161 4.470 -0.037 -0.154 0.269 40 S C -2.320 172.269 174.600 -0.018 0.000 1.157 40 S CA -1.202 56.989 58.200 -0.016 0.000 0.824 40 S CB 3.004 66.211 63.200 0.011 0.000 1.126 40 S HN -0.816 7.496 8.310 0.003 0.000 0.464 41 L N -0.284 120.906 121.223 -0.054 0.000 2.333 41 L HA 0.945 5.486 4.340 0.006 -0.197 0.269 41 L C -1.276 175.608 176.870 0.024 0.000 1.010 41 L CA -1.521 53.285 54.840 -0.057 0.000 0.818 41 L CB 4.171 46.055 42.059 -0.291 0.000 1.306 41 L HN 0.138 8.322 8.230 -0.076 0.000 0.430 42 V N -1.100 118.894 119.914 0.134 0.000 2.735 42 V HA 0.593 4.970 4.120 0.159 -0.161 0.310 42 V C -2.033 174.236 176.094 0.291 0.000 1.061 42 V CA -1.629 60.798 62.300 0.211 0.000 0.913 42 V CB 3.680 35.649 31.823 0.243 0.000 1.005 42 V HN 0.403 8.701 8.190 0.180 0.000 0.428 43 L N 6.752 128.094 121.223 0.198 0.000 2.362 43 L HA 0.885 5.608 4.340 0.303 -0.202 0.275 43 L C -2.262 174.725 176.870 0.195 0.000 0.998 43 L CA -1.525 53.436 54.840 0.202 0.000 0.820 43 L CB 4.137 46.215 42.059 0.033 0.000 1.270 43 L HN 0.574 8.872 8.230 0.114 0.000 0.415 44 I N 5.905 126.674 120.570 0.332 0.000 2.466 44 I HA 0.545 5.031 4.170 0.242 -0.171 0.289 44 I C -1.619 174.667 176.117 0.281 0.000 1.026 44 I CA -1.071 60.423 61.300 0.323 0.000 1.078 44 I CB 3.234 41.490 38.000 0.427 0.000 1.249 44 I HN 0.561 9.016 8.210 0.408 0.000 0.429 45 V N 7.459 127.498 119.914 0.208 0.000 2.448 45 V HA 0.877 5.135 4.120 -0.147 -0.226 0.295 45 V C -1.333 174.853 176.094 0.154 0.000 1.025 45 V CA -1.760 60.547 62.300 0.011 0.000 0.859 45 V CB 1.993 33.769 31.823 -0.078 0.000 0.988 45 V HN 0.557 8.900 8.190 0.254 0.000 0.431 46 E N 4.770 125.052 120.200 0.137 0.000 2.430 46 E HA 0.673 5.406 4.350 0.415 -0.133 0.279 46 E C -2.642 174.114 176.600 0.260 0.000 1.003 46 E CA -2.272 54.304 56.400 0.293 0.000 0.801 46 E CB 4.568 34.438 29.700 0.283 0.000 1.313 46 E HN 0.728 9.106 8.360 0.031 0.000 0.459 47 D N 0.095 120.684 120.400 0.316 0.000 2.462 47 D HA 0.778 5.529 4.640 -0.094 -0.167 0.245 47 D C -0.997 175.367 176.300 0.107 0.000 1.122 47 D CA -3.868 50.186 54.000 0.090 0.000 0.864 47 D CB 2.557 43.443 40.800 0.144 0.000 1.098 47 D HN 0.193 8.817 8.370 0.423 0.000 0.541 48 P HA 0.398 5.012 4.420 0.064 -0.155 0.249 48 P C -1.297 175.970 177.300 -0.055 0.000 1.229 48 P CA 0.173 63.296 63.100 0.038 0.000 0.788 48 P CB 0.684 32.413 31.700 0.047 0.000 1.072 49 D N -1.670 118.614 120.400 -0.193 0.000 2.402 49 D HA 0.139 4.616 4.640 -0.272 0.000 0.216 49 D C -0.136 175.773 176.300 -0.652 0.000 1.128 49 D CA -0.477 53.271 54.000 -0.419 0.000 0.833 49 D CB 0.088 40.567 40.800 -0.534 0.000 0.971 49 D HN -0.165 8.325 8.370 -0.212 -0.246 0.503 50 V N 2.121 121.874 119.914 -0.268 0.000 2.694 50 V HA -0.144 3.967 4.120 -0.016 0.000 0.306 50 V C -2.079 173.981 176.094 -0.056 0.000 1.054 50 V CA -1.091 61.169 62.300 -0.067 0.000 1.161 50 V CB 1.161 33.074 31.823 0.150 0.000 0.916 50 V HN -1.011 7.052 8.190 -0.118 0.057 0.490 51 P HA 0.231 4.645 4.420 -0.009 0.000 0.263 51 P C -1.479 175.839 177.300 0.030 0.000 1.195 51 P CA -1.189 61.919 63.100 0.013 0.000 0.762 51 P CB -0.812 30.912 31.700 0.039 0.000 0.799 52 P HA 0.003 4.669 4.420 0.049 -0.216 0.226 52 P C 0.925 178.249 177.300 0.041 0.000 1.153 52 P CA 1.622 64.743 63.100 0.035 0.000 0.777 52 P CB 0.426 32.138 31.700 0.020 0.000 0.794 53 S N -3.379 112.342 115.700 0.034 0.000 2.474 53 S HA -0.135 4.354 4.470 0.033 0.000 0.235 53 S C 0.966 175.594 174.600 0.047 0.000 0.997 53 S CA 2.105 60.326 58.200 0.034 0.000 0.949 53 S CB -0.416 62.799 63.200 0.025 0.000 0.766 53 S HN 0.170 8.471 8.310 0.029 0.027 0.517 54 V N 0.545 120.495 119.914 0.059 0.000 2.672 54 V HA -0.073 4.091 4.120 0.073 0.000 0.242 54 V C -0.555 175.631 176.094 0.155 0.000 1.059 54 V CA 1.387 63.737 62.300 0.083 0.000 1.081 54 V CB 1.153 32.999 31.823 0.039 0.000 0.752 54 V HN -0.576 7.497 8.190 0.056 0.151 0.472 55 R N -0.093 120.506 120.500 0.165 0.000 2.468 55 R HA 0.257 4.709 4.340 0.188 0.000 0.302 55 R C -0.216 176.152 176.300 0.112 0.000 1.041 55 R CA -1.576 54.642 56.100 0.197 0.000 0.899 55 R CB 0.897 31.411 30.300 0.358 0.000 1.167 55 R HN -0.701 7.647 8.270 0.131 0.000 0.483 56 E N 5.771 126.017 120.200 0.076 0.000 2.118 56 E HA -0.366 4.134 4.350 0.044 -0.123 0.195 56 E C -0.218 176.405 176.600 0.039 0.000 0.992 56 E CA 2.726 59.154 56.400 0.047 0.000 0.804 56 E CB 0.078 29.798 29.700 0.033 0.000 0.741 56 E HN 0.472 8.876 8.360 0.074 0.000 0.458 57 D N -4.612 115.812 120.400 0.039 0.000 2.363 57 D HA -0.131 4.521 4.640 0.021 0.000 0.226 57 D C 0.718 177.041 176.300 0.039 0.000 1.020 57 D CA -0.280 53.737 54.000 0.028 0.000 0.892 57 D CB -0.940 39.868 40.800 0.013 0.000 0.900 57 D HN -0.549 7.847 8.370 0.043 0.000 0.531 58 G N -0.732 108.104 108.800 0.060 0.000 2.153 58 G HA2 -0.503 3.493 3.960 0.060 0.000 0.252 58 G HA3 -0.503 3.478 3.960 0.036 0.000 0.252 58 G C -1.984 172.963 174.900 0.078 0.000 0.994 58 G CA 0.663 45.798 45.100 0.057 0.000 0.698 58 G HN -0.191 7.979 8.290 0.073 0.163 0.521 59 L N -1.748 119.542 121.223 0.113 0.000 2.482 59 L HA 0.498 5.099 4.340 0.152 -0.169 0.269 59 L C -2.476 174.513 176.870 0.198 0.000 0.967 59 L CA -0.323 54.600 54.840 0.139 0.000 0.851 59 L CB 2.742 44.852 42.059 0.086 0.000 1.242 59 L HN -0.606 7.897 8.230 0.111 -0.206 0.404 60 W N 7.934 129.280 121.300 0.077 0.000 2.417 60 W HA 0.305 4.976 4.660 0.018 0.000 0.315 60 W C -2.433 174.146 176.519 0.100 0.000 1.045 60 W CA -1.720 55.659 57.345 0.056 0.000 1.221 60 W CB 2.531 32.025 29.460 0.058 0.000 1.309 60 W HN 0.264 8.690 8.180 0.409 0.000 0.453 61 I N 7.926 128.440 120.570 -0.092 0.000 2.416 61 I HA -0.101 4.311 4.170 0.207 -0.118 0.288 61 I C -0.268 175.875 176.117 0.043 0.000 1.051 61 I CA -0.935 60.396 61.300 0.051 0.000 1.375 61 I CB -0.050 37.937 38.000 -0.021 0.000 1.407 61 I HN 0.705 8.695 8.210 -0.366 0.000 0.516 62 H N 6.872 126.069 119.070 0.212 0.000 2.582 62 H HA 0.381 5.045 4.556 0.179 0.000 0.269 62 H C -0.733 174.720 175.328 0.208 0.000 0.962 62 H CA 1.382 57.528 56.048 0.162 0.000 1.230 62 H CB 3.004 32.804 29.762 0.064 0.000 1.445 62 H HN 0.609 9.157 8.280 0.447 0.000 0.528 63 W N -1.952 119.449 121.300 0.167 0.000 3.707 63 W HA 0.317 5.082 4.660 0.175 0.000 0.294 63 W C -2.633 173.990 176.519 0.173 0.000 1.248 63 W CA -0.478 56.982 57.345 0.192 0.000 1.217 63 W CB 2.309 31.953 29.460 0.306 0.000 1.306 63 W HN -0.681 7.752 8.180 0.422 0.000 0.532 64 I N 5.746 126.494 120.570 0.297 0.000 2.499 64 I HA 0.668 5.071 4.170 0.085 -0.181 0.288 64 I C -1.632 174.467 176.117 -0.031 0.000 1.048 64 I CA -1.012 60.352 61.300 0.107 0.000 1.062 64 I CB 3.131 41.220 38.000 0.148 0.000 1.238 64 I HN 0.383 8.852 8.210 0.432 0.000 0.426 65 V N 6.906 126.742 119.914 -0.129 0.000 2.638 65 V HA 0.833 5.086 4.120 -0.090 -0.188 0.306 65 V C -1.491 174.635 176.094 0.053 0.000 1.052 65 V CA -1.889 60.325 62.300 -0.142 0.000 0.885 65 V CB 3.028 34.611 31.823 -0.399 0.000 0.999 65 V HN 0.593 8.723 8.190 -0.099 0.000 0.424 66 Y N 2.843 123.108 120.300 -0.059 0.000 2.638 66 Y HA 0.642 5.299 4.550 -0.036 -0.128 0.339 66 Y C -1.551 174.326 175.900 -0.038 0.000 1.084 66 Y CA -2.628 55.448 58.100 -0.039 0.000 1.068 66 Y CB 2.981 41.424 38.460 -0.029 0.000 1.294 66 Y HN 0.803 8.998 8.280 -0.142 0.000 0.480 67 N N -3.547 115.187 118.700 0.056 0.000 2.725 67 N HA -0.352 4.402 4.740 0.023 0.000 0.249 67 N C -0.908 174.550 175.510 -0.087 0.000 1.103 67 N CA 1.290 54.314 53.050 -0.043 0.000 0.707 67 N CB -1.268 37.141 38.487 -0.129 0.000 1.043 67 N HN 0.459 8.969 8.380 0.217 0.000 0.553 68 L N -1.796 119.377 121.223 -0.084 0.000 2.485 68 L HA -0.091 4.200 4.340 -0.082 0.000 0.275 68 L C 0.690 177.498 176.870 -0.103 0.000 1.207 68 L CA 0.581 55.358 54.840 -0.105 0.000 0.855 68 L CB 0.398 42.353 42.059 -0.174 0.000 1.114 68 L HN -0.638 7.511 8.230 -0.067 0.040 0.485 69 S N 2.425 118.075 115.700 -0.084 0.000 2.552 69 S HA -0.022 4.411 4.470 -0.062 0.000 0.289 69 S C 0.276 174.800 174.600 -0.127 0.000 1.304 69 S CA -1.661 56.491 58.200 -0.079 0.000 1.063 69 S CB 0.615 63.782 63.200 -0.053 0.000 0.848 69 S HN 0.538 8.811 8.310 -0.061 0.000 0.499 70 P HA 0.047 4.373 4.420 -0.157 0.000 0.233 70 P C -0.406 176.837 177.300 -0.096 0.000 1.167 70 P CA 1.079 64.113 63.100 -0.110 0.000 0.770 70 P CB -0.043 31.623 31.700 -0.056 0.000 0.837 71 V N -7.596 112.275 119.914 -0.071 0.000 3.271 71 V HA 0.302 4.403 4.120 -0.032 0.000 0.327 71 V C 0.218 176.290 176.094 -0.037 0.000 1.389 71 V CA -1.317 60.958 62.300 -0.041 0.000 1.156 71 V CB -0.203 31.606 31.823 -0.023 0.000 1.103 71 V HN -0.651 7.464 8.190 -0.066 0.035 0.453 72 V N 0.679 120.547 119.914 -0.077 0.000 2.469 72 V HA -0.352 3.761 4.120 -0.010 0.000 0.251 72 V C 0.740 176.862 176.094 0.047 0.000 1.064 72 V CA 2.254 64.534 62.300 -0.034 0.000 1.066 72 V CB 0.507 32.279 31.823 -0.086 0.000 0.667 72 V HN -0.463 7.586 8.190 -0.133 0.062 0.461 73 S N -5.858 109.892 115.700 0.084 0.000 1.619 73 S HA -0.412 4.162 4.470 0.173 0.000 0.235 73 S C -0.923 173.822 174.600 0.242 0.000 0.805 73 S CA 3.049 61.345 58.200 0.160 0.000 1.403 73 S CB -0.901 62.349 63.200 0.082 0.000 1.782 73 S HN 0.636 8.960 8.310 0.031 0.005 0.524 74 N N -1.263 117.564 118.700 0.210 0.000 2.598 74 N HA 0.396 5.404 4.740 0.242 -0.123 0.263 74 N C -1.617 174.003 175.510 0.184 0.000 1.254 74 N CA -0.025 53.138 53.050 0.189 0.000 0.863 74 N CB 3.498 42.029 38.487 0.074 0.000 1.586 74 N HN -0.474 7.951 8.380 0.167 0.055 0.491 75 L N 0.291 121.615 121.223 0.169 0.000 2.305 75 L HA 0.337 4.779 4.340 0.170 0.000 0.284 75 L C -0.946 175.980 176.870 0.093 0.000 1.013 75 L CA -1.257 53.681 54.840 0.164 0.000 0.819 75 L CB 2.341 44.535 42.059 0.224 0.000 1.227 75 L HN 0.539 8.848 8.230 0.132 0.000 0.417 76 A N 3.532 126.405 122.820 0.088 0.000 2.346 76 A HA 0.051 4.392 4.320 0.035 0.000 0.252 76 A C -0.637 176.974 177.584 0.045 0.000 1.089 76 A CA -0.722 51.348 52.037 0.055 0.000 0.797 76 A CB 0.957 19.994 19.000 0.063 0.000 1.047 76 A HN 0.345 8.559 8.150 0.105 0.000 0.494 77 E N 0.639 120.860 120.200 0.035 0.000 2.465 77 E HA -0.320 4.168 4.350 -0.013 -0.147 0.260 77 E C 0.969 177.590 176.600 0.035 0.000 0.980 77 E CA 0.431 56.858 56.400 0.045 0.000 0.927 77 E CB -0.561 29.245 29.700 0.176 0.000 0.934 77 E HN 0.175 8.559 8.360 0.039 0.000 0.459 78 G N 3.616 112.401 108.800 -0.024 0.000 2.258 78 G HA2 -0.508 3.388 3.960 -0.108 0.000 0.274 78 G HA3 -0.508 3.440 3.960 -0.020 0.000 0.274 78 G C -0.496 174.403 174.900 -0.002 0.000 1.021 78 G CA 0.414 45.489 45.100 -0.042 0.000 0.798 78 G HN 0.231 8.367 8.290 -0.082 0.105 0.507 79 A N -1.951 120.891 122.820 0.036 0.000 2.483 79 A HA -0.110 4.244 4.320 0.057 0.000 0.238 79 A C -0.327 177.270 177.584 0.021 0.000 1.070 79 A CA 0.502 52.575 52.037 0.060 0.000 0.770 79 A CB 0.787 19.852 19.000 0.110 0.000 1.008 79 A HN -0.708 7.450 8.150 0.047 0.021 0.497 80 Q N 1.509 121.291 119.800 -0.030 0.000 2.300 80 Q HA -0.105 4.136 4.340 -0.164 0.000 0.280 80 Q C -1.101 174.678 176.000 -0.369 0.000 1.033 80 Q CA 0.067 55.748 55.803 -0.203 0.000 0.903 80 Q CB 0.429 29.021 28.738 -0.243 0.000 1.195 80 Q HN 0.091 8.365 8.270 0.005 0.000 0.386 81 I N 4.178 124.526 120.570 -0.370 0.000 2.321 81 I HA 0.034 4.127 4.170 -0.129 0.000 0.291 81 I C -0.145 175.685 176.117 -0.478 0.000 0.998 81 I CA -1.217 59.933 61.300 -0.250 0.000 1.227 81 I CB -0.021 37.979 38.000 0.001 0.000 1.368 81 I HN 0.177 8.205 8.210 -0.303 0.000 0.466 82 F N 8.328 128.289 119.950 0.018 0.000 2.441 82 F HA 0.145 4.666 4.527 -0.010 0.000 0.337 82 F C -1.599 174.174 175.800 -0.046 0.000 1.182 82 F CA -1.095 56.898 58.000 -0.011 0.000 1.279 82 F CB -1.519 37.476 39.000 -0.008 0.000 1.614 82 F HN 0.552 8.883 8.300 0.052 0.000 0.574 83 A N -0.388 122.430 122.820 -0.003 0.000 2.457 83 A HA 0.255 4.519 4.320 -0.094 0.000 0.305 83 A C -2.474 175.007 177.584 -0.172 0.000 1.110 83 A CA -0.488 51.493 52.037 -0.094 0.000 0.616 83 A CB 2.189 21.129 19.000 -0.100 0.000 1.371 83 A HN -0.635 7.450 8.150 -0.047 0.036 0.525 84 V N 0.448 120.156 119.914 -0.343 0.000 2.394 84 V HA 0.152 4.124 4.120 -0.246 0.000 0.282 84 V C -1.212 174.730 176.094 -0.252 0.000 1.031 84 V CA -0.461 61.597 62.300 -0.404 0.000 0.881 84 V CB 1.544 32.828 31.823 -0.898 0.000 0.982 84 V HN 0.179 8.104 8.190 -0.441 0.000 0.451 85 Q N 6.518 126.279 119.800 -0.065 0.000 2.241 85 Q HA 0.480 5.169 4.340 0.057 -0.315 0.254 85 Q C -0.188 175.886 176.000 0.123 0.000 0.917 85 Q CA -1.011 54.834 55.803 0.069 0.000 0.919 85 Q CB 2.783 31.622 28.738 0.169 0.000 1.237 85 Q HN 0.474 8.716 8.270 -0.047 0.000 0.434 86 G N -0.225 108.682 108.800 0.178 0.000 2.795 86 G HA2 0.734 4.792 3.960 0.163 0.000 0.267 86 G HA3 0.734 4.886 3.960 0.183 -0.083 0.267 86 G C -2.357 172.627 174.900 0.142 0.000 1.362 86 G CA -2.183 43.020 45.100 0.172 0.000 1.048 86 G HN 0.263 8.447 8.290 0.184 0.216 0.547 87 L N -2.208 119.069 121.223 0.091 0.000 2.305 87 L HA 0.252 4.797 4.340 0.061 -0.168 0.281 87 L C 0.199 177.088 176.870 0.032 0.000 1.085 87 L CA -0.130 54.741 54.840 0.051 0.000 0.813 87 L CB 0.502 42.566 42.059 0.008 0.000 1.157 87 L HN -0.099 8.177 8.230 0.077 0.000 0.436 88 N N 3.349 122.061 118.700 0.021 0.000 2.405 88 N HA 0.135 4.855 4.740 -0.033 0.000 0.269 88 N C 0.805 176.188 175.510 -0.212 0.000 1.249 88 N CA -1.326 51.694 53.050 -0.049 0.000 0.974 88 N CB 0.689 39.179 38.487 0.006 0.000 1.204 88 N HN 0.296 8.699 8.380 0.038 0.000 0.565 89 T N 0.563 114.825 114.554 -0.486 0.000 3.035 89 T HA -0.235 3.759 4.350 -0.593 0.000 0.268 89 T C 0.395 174.684 174.700 -0.685 0.000 1.109 89 T CA 3.255 64.843 62.100 -0.852 0.000 1.119 89 T CB -0.231 67.594 68.868 -1.739 0.000 0.900 89 T HN 0.121 8.034 8.240 -0.545 0.000 0.503 90 A N -0.091 122.584 122.820 -0.243 0.000 2.172 90 A HA -0.031 4.404 4.320 0.192 0.000 0.216 90 A C 0.213 177.793 177.584 -0.006 0.000 1.154 90 A CA 0.411 52.495 52.037 0.080 0.000 0.701 90 A CB -0.111 19.014 19.000 0.209 0.000 0.789 90 A HN -0.340 7.811 8.150 -0.161 -0.097 0.465 91 G N -4.231 104.527 108.800 -0.070 0.000 2.141 91 G HA2 -0.340 3.584 3.960 -0.060 0.000 0.242 91 G HA3 -0.340 3.602 3.960 -0.030 0.000 0.242 91 G C -0.663 174.233 174.900 -0.007 0.000 0.982 91 G CA -0.105 44.971 45.100 -0.042 0.000 0.662 91 G HN -0.328 7.784 8.290 -0.119 0.107 0.527 92 E N -0.514 119.690 120.200 0.006 0.000 2.263 92 E HA 0.364 4.729 4.350 0.025 0.000 0.264 92 E C -1.127 175.501 176.600 0.048 0.000 0.923 92 E CA -2.679 53.737 56.400 0.027 0.000 0.802 92 E CB 2.415 32.132 29.700 0.029 0.000 1.228 92 E HN -0.544 8.064 8.360 0.002 -0.247 0.417 93 I N -0.237 120.371 120.570 0.062 0.000 2.575 93 I HA 0.161 4.601 4.170 0.112 -0.203 0.285 93 I C 1.489 177.686 176.117 0.132 0.000 1.085 93 I CA -0.530 60.829 61.300 0.099 0.000 1.403 93 I CB -0.528 37.522 38.000 0.083 0.000 1.409 93 I HN 0.235 8.477 8.210 0.052 0.000 0.557 94 G N 5.423 114.362 108.800 0.231 0.000 2.587 94 G HA2 -0.251 4.178 3.960 0.518 0.000 0.212 94 G HA3 -0.251 3.832 3.960 0.206 0.000 0.212 94 G C -1.970 173.039 174.900 0.182 0.000 1.327 94 G CA -0.499 44.783 45.100 0.304 0.000 0.898 94 G HN -0.314 8.137 8.290 0.269 0.000 0.551 95 Y N 2.399 122.504 120.300 -0.324 0.000 2.359 95 Y HA 0.299 4.685 4.550 -0.559 -0.172 0.334 95 Y C -0.073 175.701 175.900 -0.210 0.000 1.058 95 Y CA 0.310 58.055 58.100 -0.592 0.000 1.244 95 Y CB 1.025 38.801 38.460 -1.140 0.000 1.187 95 Y HN 0.104 8.333 8.280 -0.085 0.000 0.510 96 C N 7.346 126.331 119.300 -0.525 0.000 2.345 96 C HA 0.550 4.809 4.460 -0.336 0.000 0.323 96 C C -2.085 172.528 174.990 -0.628 0.000 1.276 96 C CA -4.377 54.393 59.018 -0.415 0.000 1.543 96 C CB 2.112 29.771 27.740 -0.135 0.000 2.211 96 C HN 0.505 8.468 8.230 -0.445 0.000 0.493 97 P HA 0.300 4.249 4.420 -0.785 0.000 0.274 97 P C -2.096 175.008 177.300 -0.325 0.000 1.231 97 P CA -1.451 61.347 63.100 -0.504 0.000 0.790 97 P CB -0.452 31.119 31.700 -0.215 0.000 0.951 98 P HA -0.176 3.922 4.420 -0.537 0.000 0.263 98 P C -1.894 175.177 177.300 -0.382 0.000 1.175 98 P CA 1.287 63.998 63.100 -0.649 0.000 0.761 98 P CB 0.437 31.448 31.700 -1.148 0.000 0.794 99 c N 2.261 120.756 118.600 -0.175 0.000 3.235 99 c HA 0.384 4.857 4.570 -0.162 0.000 0.198 99 c C -2.377 171.642 174.090 -0.119 0.000 1.527 99 c CA -2.466 53.775 56.329 -0.147 0.000 1.167 99 c CB 0.528 42.952 42.510 -0.142 0.000 1.938 99 c HN 0.511 8.696 8.230 -0.074 0.000 0.593 100 P HA 0.296 4.482 4.420 -0.390 0.000 0.276 100 P C -1.662 175.526 177.300 -0.186 0.000 1.243 100 P CA -1.079 61.795 63.100 -0.376 0.000 0.768 100 P CB -0.141 31.069 31.700 -0.817 0.000 0.856 101 P HA 0.136 4.527 4.420 -0.048 0.000 0.234 101 P C -0.839 176.452 177.300 -0.015 0.000 1.175 101 P CA 1.475 64.547 63.100 -0.047 0.000 0.801 101 P CB 0.448 32.128 31.700 -0.032 0.000 0.891 102 D N -2.925 117.489 120.400 0.023 0.000 2.479 102 D HA -0.048 4.611 4.640 0.030 0.000 0.221 102 D C -0.779 175.559 176.300 0.064 0.000 1.104 102 D CA 0.112 54.146 54.000 0.056 0.000 0.849 102 D CB 0.857 41.711 40.800 0.090 0.000 1.072 102 D HN 0.273 8.664 8.370 0.034 0.000 0.502 103 A N -1.160 121.706 122.820 0.077 0.000 2.456 103 A HA 0.051 4.399 4.320 0.047 0.000 0.294 103 A C -1.951 175.693 177.584 0.100 0.000 1.057 103 A CA -0.370 51.723 52.037 0.093 0.000 0.623 103 A CB 1.311 20.392 19.000 0.135 0.000 1.338 103 A HN -0.676 7.500 8.150 0.043 0.000 0.464 104 K N 1.025 121.480 120.400 0.091 0.000 2.349 104 K HA 0.020 4.542 4.320 0.032 -0.183 0.288 104 K C -0.505 176.228 176.600 0.221 0.000 1.058 104 K CA 0.166 56.503 56.287 0.083 0.000 0.953 104 K CB -0.356 32.156 32.500 0.019 0.000 0.997 104 K HN 0.314 8.604 8.250 0.066 0.000 0.477 105 H N 6.401 125.471 119.070 0.001 0.000 2.533 105 H HA 0.284 4.893 4.556 -0.130 -0.131 0.343 105 H C -0.684 174.510 175.328 -0.223 0.000 1.160 105 H CA -1.461 54.501 56.048 -0.144 0.000 1.218 105 H CB 3.694 33.276 29.762 -0.301 0.000 1.566 105 H HN 0.202 8.613 8.280 0.219 0.000 0.522 106 R N -0.207 120.171 120.500 -0.204 0.000 2.312 106 R HA 0.207 4.549 4.340 -0.188 -0.115 0.311 106 R C -1.190 174.785 176.300 -0.542 0.000 1.004 106 R CA -0.736 55.199 56.100 -0.275 0.000 0.902 106 R CB 1.417 31.619 30.300 -0.164 0.000 1.073 106 R HN 0.161 8.623 8.270 -0.178 -0.298 0.457 107 Y N 2.380 122.573 120.300 -0.178 0.000 2.334 107 Y HA 0.336 4.988 4.550 -0.082 -0.151 0.336 107 Y C -0.778 174.980 175.900 -0.236 0.000 0.960 107 Y CA -1.533 56.471 58.100 -0.159 0.000 1.164 107 Y CB 1.384 39.742 38.460 -0.171 0.000 1.155 107 Y HN 0.550 8.794 8.280 -0.060 0.000 0.478 108 Y N 1.887 122.133 120.300 -0.089 0.000 2.320 108 Y HA 0.226 4.875 4.550 -0.065 -0.138 0.334 108 Y C -0.759 174.882 175.900 -0.431 0.000 1.055 108 Y CA -0.966 56.992 58.100 -0.237 0.000 1.143 108 Y CB 1.673 39.874 38.460 -0.431 0.000 1.193 108 Y HN 0.499 8.862 8.280 0.139 0.000 0.477 109 F N 1.719 121.529 119.950 -0.234 0.000 2.375 109 F HA 0.375 5.016 4.527 -0.018 -0.125 0.361 109 F C -0.979 174.699 175.800 -0.203 0.000 1.117 109 F CA -1.860 56.072 58.000 -0.114 0.000 1.037 109 F CB 0.914 39.926 39.000 0.020 0.000 1.192 109 F HN 0.809 9.281 8.300 0.287 0.000 0.452 110 Y N 3.610 124.064 120.300 0.257 0.000 2.335 110 Y HA 0.572 5.297 4.550 0.008 -0.171 0.338 110 Y C -1.064 174.795 175.900 -0.069 0.000 0.977 110 Y CA -2.315 55.802 58.100 0.029 0.000 1.114 110 Y CB 1.707 40.162 38.460 -0.009 0.000 1.182 110 Y HN 0.725 9.101 8.280 0.161 0.000 0.463 111 A N 2.866 125.676 122.820 -0.017 0.000 2.317 111 A HA 0.968 5.629 4.320 0.213 -0.214 0.327 111 A C -1.868 175.583 177.584 -0.221 0.000 1.178 111 A CA -2.587 49.490 52.037 0.068 0.000 0.817 111 A CB 2.967 22.139 19.000 0.288 0.000 1.189 111 A HN 0.707 8.853 8.150 -0.007 0.000 0.489 112 Y N 1.190 121.602 120.300 0.187 0.000 2.361 112 Y HA 0.557 5.365 4.550 0.122 -0.185 0.337 112 Y C -1.228 174.722 175.900 0.083 0.000 0.965 112 Y CA -2.046 56.127 58.100 0.122 0.000 1.091 112 Y CB 3.667 42.183 38.460 0.094 0.000 1.182 112 Y HN 0.373 8.857 8.280 0.340 0.000 0.450 113 A N 2.674 125.612 122.820 0.197 0.000 2.301 113 A HA 0.703 5.225 4.320 0.090 -0.148 0.298 113 A C -1.829 175.830 177.584 0.125 0.000 1.185 113 A CA -1.810 50.298 52.037 0.119 0.000 0.830 113 A CB 1.729 20.778 19.000 0.081 0.000 1.112 113 A HN 0.688 8.948 8.150 0.182 0.000 0.508 114 L N 1.791 123.069 121.223 0.093 0.000 2.330 114 L HA 0.896 5.519 4.340 0.114 -0.214 0.271 114 L C 0.503 177.415 176.870 0.070 0.000 1.013 114 L CA -2.182 52.712 54.840 0.091 0.000 0.816 114 L CB 3.099 45.197 42.059 0.066 0.000 1.287 114 L HN 0.200 8.473 8.230 0.071 0.000 0.435 115 D N -1.242 119.216 120.400 0.096 0.000 2.325 115 D HA 0.066 4.740 4.640 0.057 0.000 0.225 115 D C -0.501 175.833 176.300 0.056 0.000 1.096 115 D CA -0.420 53.629 54.000 0.082 0.000 0.844 115 D CB -0.257 40.606 40.800 0.104 0.000 0.925 115 D HN -0.004 8.448 8.370 0.138 0.000 0.513 116 V N -8.297 111.619 119.914 0.004 0.000 3.181 116 V HA 0.301 4.399 4.120 -0.037 0.000 0.308 116 V C -1.899 174.161 176.094 -0.057 0.000 1.214 116 V CA -2.766 59.494 62.300 -0.066 0.000 1.053 116 V CB 3.743 35.423 31.823 -0.239 0.000 1.069 116 V HN -0.974 7.143 8.190 0.006 0.077 0.441 117 V N 0.596 120.479 119.914 -0.051 0.000 2.394 117 V HA -0.027 4.094 4.120 0.001 0.000 0.282 117 V C -0.514 175.563 176.094 -0.028 0.000 1.031 117 V CA -0.809 61.480 62.300 -0.018 0.000 0.881 117 V CB 0.967 32.785 31.823 -0.007 0.000 0.982 117 V HN -0.115 8.043 8.190 -0.052 0.000 0.451 118 L N 6.372 127.612 121.223 0.027 0.000 2.468 118 L HA 0.153 4.455 4.340 -0.064 0.000 0.254 118 L C 0.308 177.231 176.870 0.088 0.000 1.171 118 L CA -0.150 54.700 54.840 0.017 0.000 0.809 118 L CB 1.085 43.145 42.059 0.001 0.000 1.155 118 L HN -0.049 8.495 8.230 0.084 -0.264 0.473 119 S N -0.486 115.244 115.700 0.051 0.000 2.560 119 S HA -0.084 4.419 4.470 0.054 0.000 0.284 119 S C -1.086 173.616 174.600 0.170 0.000 1.327 119 S CA -0.081 58.162 58.200 0.072 0.000 1.055 119 S CB 0.585 63.802 63.200 0.029 0.000 0.868 119 S HN 0.067 8.377 8.310 0.001 0.000 0.506 120 D N 4.476 124.946 120.400 0.116 0.000 2.344 120 D HA -0.029 4.678 4.640 0.112 0.000 0.253 120 D C -0.776 175.591 176.300 0.111 0.000 1.255 120 D CA 0.455 54.516 54.000 0.102 0.000 0.894 120 D CB 0.042 40.862 40.800 0.034 0.000 1.067 120 D HN 0.129 8.544 8.370 0.074 0.000 0.492 121 E N 6.347 126.655 120.200 0.181 0.000 2.393 121 E HA 0.383 4.783 4.350 0.084 0.000 0.273 121 E C -1.204 175.471 176.600 0.125 0.000 0.918 121 E CA -1.871 54.606 56.400 0.129 0.000 0.773 121 E CB 3.411 33.176 29.700 0.109 0.000 1.275 121 E HN -0.216 8.315 8.360 0.285 0.000 0.451 122 E N 0.200 120.447 120.200 0.077 0.000 2.242 122 E HA 0.118 4.511 4.350 0.071 0.000 0.275 122 E C 0.802 177.439 176.600 0.063 0.000 1.002 122 E CA -0.785 55.654 56.400 0.065 0.000 0.841 122 E CB 0.709 30.434 29.700 0.041 0.000 1.109 122 E HN 0.141 8.538 8.360 0.061 0.000 0.394 123 G N 0.349 109.187 108.800 0.064 0.000 2.246 123 G HA2 -0.333 3.656 3.960 0.048 0.000 0.273 123 G HA3 -0.333 3.647 3.960 0.033 0.000 0.273 123 G C -0.591 174.335 174.900 0.044 0.000 1.055 123 G CA 0.216 45.344 45.100 0.047 0.000 0.851 123 G HN 0.275 8.607 8.290 0.069 0.000 0.500 124 V N 0.570 120.531 119.914 0.077 0.000 2.508 124 V HA -0.084 4.215 4.120 0.009 -0.174 0.281 124 V C 0.294 176.402 176.094 0.022 0.000 1.041 124 V CA -0.312 62.014 62.300 0.043 0.000 1.016 124 V CB 0.466 32.337 31.823 0.079 0.000 0.984 124 V HN -0.438 7.822 8.190 0.117 0.000 0.478 125 T N 3.119 117.661 114.554 -0.019 0.000 2.902 125 T HA 0.363 4.704 4.350 -0.016 0.000 0.280 125 T C 0.771 175.446 174.700 -0.042 0.000 0.992 125 T CA -2.194 59.889 62.100 -0.028 0.000 1.015 125 T CB 2.361 71.203 68.868 -0.044 0.000 1.044 125 T HN 0.003 8.499 8.240 -0.031 -0.275 0.520 126 K N 2.477 122.857 120.400 -0.033 0.000 2.044 126 K HA -0.541 3.762 4.320 -0.029 0.000 0.210 126 K C 1.928 178.490 176.600 -0.063 0.000 1.049 126 K CA 4.695 60.962 56.287 -0.034 0.000 0.927 126 K CB -0.326 32.168 32.500 -0.010 0.000 0.713 126 K HN 0.838 9.070 8.250 -0.030 0.000 0.443 127 E N -2.077 118.087 120.200 -0.060 0.000 2.077 127 E HA -0.345 3.966 4.350 -0.065 0.000 0.193 127 E C 2.289 178.842 176.600 -0.079 0.000 0.989 127 E CA 3.353 59.714 56.400 -0.065 0.000 0.800 127 E CB -0.442 29.225 29.700 -0.055 0.000 0.746 127 E HN 0.182 8.508 8.360 -0.056 0.000 0.452 128 Q N -0.986 118.765 119.800 -0.082 0.000 2.084 128 Q HA -0.305 3.984 4.340 -0.084 0.000 0.202 128 Q C 2.902 178.818 176.000 -0.140 0.000 0.978 128 Q CA 2.835 58.580 55.803 -0.096 0.000 0.844 128 Q CB 0.071 28.755 28.738 -0.089 0.000 0.898 128 Q HN -0.624 7.602 8.270 -0.074 0.000 0.426 129 L N 0.493 121.614 121.223 -0.170 0.000 2.017 129 L HA -0.289 3.860 4.340 -0.318 0.000 0.208 129 L C 1.492 178.241 176.870 -0.201 0.000 1.073 129 L CA 3.077 57.772 54.840 -0.242 0.000 0.745 129 L CB -0.276 41.642 42.059 -0.234 0.000 0.894 129 L HN -0.331 7.813 8.230 -0.144 0.000 0.432 130 L N -2.703 118.419 121.223 -0.167 0.000 2.083 130 L HA -0.425 3.782 4.340 -0.221 0.000 0.209 130 L C 2.537 179.331 176.870 -0.127 0.000 1.083 130 L CA 3.002 57.739 54.840 -0.172 0.000 0.752 130 L CB -0.566 41.404 42.059 -0.149 0.000 0.899 130 L HN -0.117 8.027 8.230 -0.145 0.000 0.433 131 E N -1.324 118.815 120.200 -0.103 0.000 2.110 131 E HA -0.349 3.961 4.350 -0.067 0.000 0.193 131 E C 2.172 178.735 176.600 -0.061 0.000 0.988 131 E CA 2.817 59.173 56.400 -0.074 0.000 0.804 131 E CB -0.206 29.455 29.700 -0.065 0.000 0.745 131 E HN -0.488 7.810 8.360 -0.104 0.000 0.458 132 A N -1.990 120.780 122.820 -0.083 0.000 2.014 132 A HA -0.164 4.140 4.320 -0.026 0.000 0.218 132 A C 1.314 178.897 177.584 -0.001 0.000 1.163 132 A CA 2.255 54.257 52.037 -0.059 0.000 0.652 132 A CB 0.008 18.932 19.000 -0.127 0.000 0.808 132 A HN -0.485 7.598 8.150 -0.112 0.000 0.449 133 M N -2.397 117.171 119.600 -0.054 0.000 2.319 133 M HA -0.288 4.209 4.480 0.028 0.000 0.265 133 M C 0.191 176.515 176.300 0.041 0.000 1.068 133 M CA 2.732 58.021 55.300 -0.017 0.000 1.118 133 M CB 0.515 33.026 32.600 -0.148 0.000 1.395 133 M HN -0.490 7.639 8.290 -0.105 0.098 0.435 134 D N -1.087 119.305 120.400 -0.013 0.000 2.487 134 D HA -0.287 4.319 4.640 -0.056 0.000 0.243 134 D C 0.334 176.581 176.300 -0.089 0.000 1.154 134 D CA 2.431 56.404 54.000 -0.046 0.000 0.876 134 D CB 0.202 40.970 40.800 -0.053 0.000 1.161 134 D HN -0.872 7.479 8.370 -0.031 0.000 0.478 135 G N 4.318 113.025 108.800 -0.155 0.000 2.195 135 G HA2 -0.224 3.597 3.960 -0.232 0.000 0.246 135 G HA3 -0.224 3.488 3.960 -0.413 0.000 0.246 135 G C -0.236 174.347 174.900 -0.529 0.000 0.984 135 G CA 0.187 45.089 45.100 -0.329 0.000 0.633 135 G HN 0.402 8.627 8.290 -0.109 0.000 0.525 136 H N -2.465 116.594 119.070 -0.018 0.000 3.360 136 H HA 0.191 4.850 4.556 -0.003 -0.104 0.262 136 H C -0.870 174.464 175.328 0.009 0.000 1.149 136 H CA -0.316 55.727 56.048 -0.008 0.000 1.181 136 H CB 2.069 31.821 29.762 -0.017 0.000 1.564 136 H HN -0.095 8.101 8.280 -0.050 0.054 0.565 137 I N 0.706 121.330 120.570 0.091 0.000 2.471 137 I HA -0.207 4.188 4.170 0.131 -0.146 0.286 137 I C 0.443 176.613 176.117 0.088 0.000 1.079 137 I CA 1.626 62.990 61.300 0.106 0.000 1.398 137 I CB 0.153 38.219 38.000 0.111 0.000 1.403 137 I HN -0.619 7.621 8.210 0.049 0.000 0.530 138 I N 0.779 121.407 120.570 0.097 0.000 4.227 138 I HA 0.344 4.549 4.170 0.059 0.000 0.334 138 I C -0.690 175.471 176.117 0.075 0.000 1.341 138 I CA -0.531 60.812 61.300 0.072 0.000 1.123 138 I CB 1.798 39.834 38.000 0.059 0.000 1.097 138 I HN 0.643 8.921 8.210 0.112 0.000 0.399 139 A N 0.041 122.921 122.820 0.099 0.000 2.608 139 A HA 0.360 4.724 4.320 0.074 0.000 0.292 139 A C -2.580 175.065 177.584 0.103 0.000 1.066 139 A CA 0.228 52.317 52.037 0.087 0.000 0.676 139 A CB 2.274 21.316 19.000 0.071 0.000 1.277 139 A HN -0.670 7.555 8.150 0.124 0.000 0.413 140 T N 1.255 115.844 114.554 0.059 0.000 2.912 140 T HA 0.900 5.408 4.350 -0.093 -0.215 0.299 140 T C -1.341 173.358 174.700 -0.002 0.000 1.052 140 T CA -1.372 60.715 62.100 -0.022 0.000 0.996 140 T CB 2.476 71.334 68.868 -0.017 0.000 1.070 140 T HN 0.029 8.301 8.240 0.054 0.000 0.465 141 A N 4.113 126.923 122.820 -0.018 0.000 2.498 141 A HA 0.467 4.825 4.320 0.064 0.000 0.298 141 A C -2.720 174.931 177.584 0.112 0.000 1.075 141 A CA -1.425 50.645 52.037 0.055 0.000 0.714 141 A CB 3.569 22.607 19.000 0.063 0.000 1.299 141 A HN 0.597 8.696 8.150 -0.083 0.000 0.407 142 E N 0.769 121.077 120.200 0.181 0.000 2.272 142 E HA 0.901 5.617 4.350 0.288 -0.193 0.269 142 E C -1.680 175.101 176.600 0.302 0.000 0.877 142 E CA -1.543 55.036 56.400 0.298 0.000 0.755 142 E CB 3.656 33.621 29.700 0.442 0.000 1.192 142 E HN 0.252 8.706 8.360 0.157 0.000 0.422 143 L N 4.899 126.257 121.223 0.225 0.000 2.370 143 L HA 0.437 4.939 4.340 0.271 0.000 0.266 143 L C -2.732 174.130 176.870 -0.013 0.000 1.002 143 L CA -0.551 54.361 54.840 0.120 0.000 0.818 143 L CB 4.651 46.643 42.059 -0.112 0.000 1.325 143 L HN 0.607 8.954 8.230 0.195 0.000 0.418 144 M N 3.934 123.246 119.600 -0.480 0.000 2.457 144 M HA 0.963 5.513 4.480 -0.222 -0.203 0.300 144 M C -1.981 174.147 176.300 -0.286 0.000 1.141 144 M CA -1.566 53.415 55.300 -0.532 0.000 0.901 144 M CB 4.043 35.988 32.600 -1.091 0.000 1.687 144 M HN 0.153 7.950 8.290 -0.822 0.000 0.449 145 G N 2.101 110.832 108.800 -0.115 0.000 2.619 145 G HA2 0.738 4.677 3.960 -0.200 0.000 0.296 145 G HA3 0.738 4.282 3.960 -0.694 0.000 0.296 145 G C -2.712 172.110 174.900 -0.130 0.000 1.334 145 G CA -0.568 44.367 45.100 -0.275 0.000 0.934 145 G HN 0.263 8.555 8.290 0.004 0.000 0.476 146 T N -2.264 112.229 114.554 -0.102 0.000 2.952 146 T HA 0.959 5.570 4.350 0.152 -0.171 0.286 146 T C -1.749 173.033 174.700 0.137 0.000 1.024 146 T CA -2.776 59.358 62.100 0.057 0.000 1.029 146 T CB 3.196 72.057 68.868 -0.011 0.000 1.094 146 T HN 0.110 8.258 8.240 -0.154 0.000 0.515 147 Y N 0.989 121.367 120.300 0.131 0.000 2.504 147 Y HA 0.321 4.845 4.550 -0.044 0.000 0.344 147 Y C -2.892 173.018 175.900 0.017 0.000 1.023 147 Y CA -0.463 57.649 58.100 0.020 0.000 1.020 147 Y CB 4.277 42.681 38.460 -0.093 0.000 1.282 147 Y HN 0.096 8.602 8.280 0.376 0.000 0.454 148 E N 5.463 125.266 120.200 -0.662 0.000 2.278 148 E HA 0.247 4.486 4.350 -0.185 0.000 0.272 148 E C -1.591 174.720 176.600 -0.482 0.000 0.890 148 E CA -1.530 54.651 56.400 -0.365 0.000 0.770 148 E CB 2.634 32.196 29.700 -0.229 0.000 1.212 148 E HN 0.219 7.838 8.360 -1.236 0.000 0.415 149 K N 0.000 120.290 120.400 -0.183 0.000 2.780 149 K HA 0.000 4.415 4.320 -0.073 -0.139 0.191 149 K CA 0.000 56.236 56.287 -0.086 0.000 0.838 149 K CB 0.000 32.505 32.500 0.009 0.000 1.064 149 K HN 0.000 8.194 8.250 -0.094 0.000 0.543