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 2l1m_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPVRRGHVAP QNTFLDTIIR KFEGQSRKFI IANARVENCA VIYCNDGFCE DATA SEQUENCE LCGYSRAEVM QRPCTCDFLH GPRTQRRAAA QIAQALLGAE ERKVEIAFYR DATA SEQUENCE KDGSCFLCLV DVVPVKNEDG AVIMFILNFE VVMEK 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 M HA 0.000 4.470 4.480 -0.016 0.000 0.227 1 M C 0.000 176.324 176.300 0.040 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.020 0.000 0.988 1 M CB 0.000 32.582 32.600 -0.031 0.000 1.302 2 P HA -0.048 4.395 4.420 0.037 0.000 0.221 2 P C -1.471 175.866 177.300 0.061 0.000 1.150 2 P CA 0.760 63.887 63.100 0.045 0.000 0.800 2 P CB 0.309 32.029 31.700 0.034 0.000 0.787 3 V N -4.166 115.799 119.914 0.085 0.000 3.147 3 V HA 0.141 4.303 4.120 0.071 0.000 0.306 3 V C -1.062 175.093 176.094 0.100 0.000 1.209 3 V CA -1.883 60.463 62.300 0.076 0.000 1.023 3 V CB 2.864 34.712 31.823 0.041 0.000 1.059 3 V HN -0.871 7.350 8.190 0.103 0.030 0.435 4 R N 4.966 125.478 120.500 0.020 0.000 4.902 4 R HA 0.052 4.247 4.340 -0.242 0.000 0.201 4 R C -0.665 175.472 176.300 -0.272 0.000 2.020 4 R CA 0.136 56.143 56.100 -0.156 0.000 1.674 4 R CB -1.624 28.612 30.300 -0.108 0.000 1.349 4 R HN 0.408 8.693 8.270 0.024 0.000 0.813 5 R N 0.239 120.624 120.500 -0.193 0.000 2.740 5 R HA 0.176 4.418 4.340 -0.163 0.000 0.282 5 R C 1.046 177.297 176.300 -0.082 0.000 0.969 5 R CA -1.544 54.478 56.100 -0.130 0.000 0.918 5 R CB 1.549 31.824 30.300 -0.042 0.000 1.175 5 R HN -0.201 7.937 8.270 -0.072 0.089 0.464 6 G N 4.095 112.855 108.800 -0.066 0.000 3.078 6 G HA2 -0.353 3.599 3.960 -0.012 0.000 0.227 6 G HA3 -0.353 3.633 3.960 0.045 0.000 0.227 6 G C -0.644 174.260 174.900 0.006 0.000 1.306 6 G CA 0.751 45.848 45.100 -0.005 0.000 0.841 6 G HN 0.495 8.735 8.290 -0.082 0.000 0.530 7 H N 2.596 121.644 119.070 -0.037 0.000 2.505 7 H HA 0.213 4.743 4.556 -0.043 0.000 0.355 7 H C -0.973 174.310 175.328 -0.075 0.000 1.179 7 H CA -0.500 55.520 56.048 -0.048 0.000 1.343 7 H CB 0.892 30.630 29.762 -0.040 0.000 1.501 7 H HN -0.237 8.020 8.280 0.087 0.075 0.569 8 V N 1.246 121.103 119.914 -0.096 0.000 2.709 8 V HA 0.105 4.023 4.120 -0.338 0.000 0.308 8 V C -0.515 175.521 176.094 -0.098 0.000 1.062 8 V CA -0.973 61.213 62.300 -0.190 0.000 0.901 8 V CB 2.459 34.185 31.823 -0.163 0.000 1.003 8 V HN -0.053 8.161 8.190 0.039 0.000 0.425 9 A N 6.899 129.594 122.820 -0.209 0.000 2.406 9 A HA 0.206 4.520 4.320 -0.009 0.000 0.243 9 A C -1.769 175.754 177.584 -0.103 0.000 1.082 9 A CA -1.551 50.401 52.037 -0.143 0.000 0.786 9 A CB -0.417 18.413 19.000 -0.284 0.000 1.029 9 A HN -0.086 7.829 8.150 -0.393 0.000 0.495 10 P HA -0.078 4.348 4.420 0.009 0.000 0.259 10 P C -0.203 177.139 177.300 0.070 0.000 1.211 10 P CA -0.229 62.889 63.100 0.030 0.000 0.810 10 P CB -0.204 31.526 31.700 0.051 0.000 0.815 11 Q N 6.143 125.965 119.800 0.036 0.000 2.226 11 Q HA -0.391 4.015 4.340 0.110 0.000 0.204 11 Q C 1.563 177.648 176.000 0.141 0.000 0.975 11 Q CA 3.202 59.055 55.803 0.083 0.000 0.866 11 Q CB -1.186 27.568 28.738 0.026 0.000 0.915 11 Q HN 0.462 8.732 8.270 -0.000 0.000 0.440 12 N N 0.312 119.068 118.700 0.094 0.000 2.135 12 N HA -0.145 4.638 4.740 0.071 0.000 0.186 12 N C 2.498 178.056 175.510 0.079 0.000 1.027 12 N CA 3.197 56.291 53.050 0.074 0.000 0.849 12 N CB -1.044 37.471 38.487 0.047 0.000 1.002 12 N HN 0.273 8.660 8.380 0.071 0.036 0.425 13 T N 2.274 116.883 114.554 0.090 0.000 2.942 13 T HA -0.154 4.217 4.350 0.036 0.000 0.265 13 T C 1.549 176.307 174.700 0.098 0.000 1.062 13 T CA 3.172 65.316 62.100 0.073 0.000 1.139 13 T CB -0.002 68.906 68.868 0.066 0.000 0.883 13 T HN -0.577 7.719 8.240 0.093 0.000 0.468 14 F N 2.882 122.835 119.950 0.004 0.000 2.126 14 F HA -0.328 4.203 4.527 0.007 0.000 0.299 14 F C 0.865 176.668 175.800 0.006 0.000 1.096 14 F CA 3.821 61.826 58.000 0.007 0.000 1.255 14 F CB 0.097 39.104 39.000 0.013 0.000 0.997 14 F HN -0.074 8.403 8.300 0.296 0.000 0.479 15 L N -1.469 119.844 121.223 0.151 0.000 2.044 15 L HA -0.372 3.978 4.340 0.016 0.000 0.205 15 L C 1.179 178.024 176.870 -0.042 0.000 1.075 15 L CA 2.571 57.444 54.840 0.055 0.000 0.747 15 L CB -0.454 41.676 42.059 0.118 0.000 0.903 15 L HN -0.185 8.089 8.230 0.249 0.105 0.435 16 D N -1.733 118.646 120.400 -0.034 0.000 2.172 16 D HA -0.392 4.191 4.640 -0.095 0.000 0.196 16 D C 2.225 178.446 176.300 -0.132 0.000 0.999 16 D CA 3.812 57.765 54.000 -0.078 0.000 0.856 16 D CB -0.054 40.721 40.800 -0.042 0.000 0.934 16 D HN 0.167 8.437 8.370 0.013 0.107 0.453 17 T N 1.019 115.489 114.554 -0.140 0.000 2.746 17 T HA -0.322 3.943 4.350 -0.142 0.000 0.267 17 T C 2.111 176.684 174.700 -0.211 0.000 1.039 17 T CA 4.731 66.726 62.100 -0.176 0.000 1.142 17 T CB -0.249 68.495 68.868 -0.206 0.000 0.866 17 T HN -0.078 8.070 8.240 -0.119 0.021 0.444 18 I N 1.180 121.615 120.570 -0.225 0.000 2.315 18 I HA -0.361 3.720 4.170 -0.148 0.000 0.248 18 I C 1.892 177.851 176.117 -0.265 0.000 1.117 18 I CA 2.236 63.445 61.300 -0.153 0.000 1.404 18 I CB -1.322 36.647 38.000 -0.051 0.000 1.071 18 I HN -0.456 7.512 8.210 -0.232 0.102 0.419 19 I N 0.589 120.916 120.570 -0.405 0.000 2.127 19 I HA -0.561 2.584 4.170 -1.708 0.000 0.241 19 I C 2.408 178.115 176.117 -0.682 0.000 1.075 19 I CA 2.738 63.550 61.300 -0.813 0.000 1.334 19 I CB -1.711 36.020 38.000 -0.448 0.000 1.040 19 I HN 0.406 8.293 8.210 -0.244 0.176 0.405 20 R N -2.051 118.233 120.500 -0.361 0.000 2.159 20 R HA -0.370 3.839 4.340 -0.218 0.000 0.237 20 R C 2.205 178.372 176.300 -0.222 0.000 1.131 20 R CA 3.022 58.978 56.100 -0.238 0.000 0.982 20 R CB -0.366 29.844 30.300 -0.149 0.000 0.868 20 R HN -0.163 7.934 8.270 -0.287 0.000 0.453 21 K N -1.793 118.456 120.400 -0.251 0.000 2.026 21 K HA -0.205 4.015 4.320 -0.166 0.000 0.208 21 K C 1.590 177.966 176.600 -0.374 0.000 1.048 21 K CA 2.379 58.530 56.287 -0.227 0.000 0.929 21 K CB 0.189 32.587 32.500 -0.170 0.000 0.713 21 K HN -0.343 7.632 8.250 -0.266 0.115 0.439 22 F N -6.097 113.574 119.950 -0.465 0.000 2.641 22 F HA 0.295 3.776 4.527 -1.743 0.000 0.302 22 F C 0.204 175.942 175.800 -0.103 0.000 1.098 22 F CA -1.709 55.871 58.000 -0.700 0.000 1.318 22 F CB 0.175 38.859 39.000 -0.528 0.000 1.035 22 F HN -0.389 7.630 8.300 -0.468 0.000 0.551 23 E N 2.735 122.824 120.200 -0.186 0.000 2.204 23 E HA -0.287 3.923 4.350 -0.233 0.000 0.195 23 E C 0.899 177.580 176.600 0.135 0.000 0.990 23 E CA 2.059 58.397 56.400 -0.103 0.000 0.821 23 E CB -0.335 29.277 29.700 -0.147 0.000 0.750 23 E HN -0.288 7.703 8.360 -0.324 0.175 0.477 24 G N -3.028 105.958 108.800 0.311 0.000 2.187 24 G HA2 -0.340 4.002 3.960 0.345 0.000 0.261 24 G HA3 -0.340 3.815 3.960 0.326 0.000 0.261 24 G C -0.304 174.665 174.900 0.116 0.000 1.000 24 G CA 0.762 46.042 45.100 0.299 0.000 0.718 24 G HN 0.398 8.883 8.290 0.361 0.021 0.519 25 Q N -2.363 117.484 119.800 0.078 0.000 2.534 25 Q HA 0.195 4.548 4.340 0.022 0.000 0.252 25 Q C 0.063 176.073 176.000 0.016 0.000 0.850 25 Q CA 0.600 56.422 55.803 0.032 0.000 0.974 25 Q CB 2.404 31.156 28.738 0.022 0.000 1.205 25 Q HN 0.104 8.763 8.270 0.084 -0.339 0.593 26 S N -2.124 113.588 115.700 0.021 0.000 2.539 26 S HA 0.181 4.653 4.470 0.003 0.000 0.226 26 S C -0.403 174.219 174.600 0.037 0.000 1.054 26 S CA 0.801 59.009 58.200 0.014 0.000 0.910 26 S CB 2.280 65.481 63.200 0.002 0.000 0.818 26 S HN -0.016 8.874 8.310 0.028 -0.563 0.490 27 R N 0.629 121.170 120.500 0.067 0.000 2.643 27 R HA 0.256 4.658 4.340 0.103 0.000 0.272 27 R C -1.717 174.704 176.300 0.202 0.000 0.995 27 R CA -1.759 54.411 56.100 0.117 0.000 1.032 27 R CB 1.699 32.052 30.300 0.088 0.000 1.126 27 R HN -0.110 8.574 8.270 0.063 -0.376 0.505 28 K N -1.340 119.206 120.400 0.243 0.000 2.426 28 K HA 0.117 4.523 4.320 0.143 0.000 0.251 28 K C -1.714 175.087 176.600 0.334 0.000 0.941 28 K CA -1.046 55.371 56.287 0.217 0.000 0.808 28 K CB 2.806 35.371 32.500 0.109 0.000 1.265 28 K HN 0.073 8.454 8.250 0.218 0.000 0.432 29 F N -4.493 115.469 119.950 0.020 0.000 2.770 29 F HA 0.280 4.652 4.527 -0.257 0.000 0.313 29 F C -3.128 172.606 175.800 -0.111 0.000 1.154 29 F CA -1.335 56.603 58.000 -0.103 0.000 0.923 29 F CB 2.469 41.434 39.000 -0.057 0.000 1.301 29 F HN -0.335 7.867 8.300 -0.163 0.000 0.449 30 I N -5.956 114.565 120.570 -0.082 0.000 3.206 30 I HA 0.324 4.391 4.170 -0.171 0.000 0.313 30 I C -2.083 174.060 176.117 0.044 0.000 1.103 30 I CA -2.200 59.024 61.300 -0.128 0.000 0.985 30 I CB 3.370 41.217 38.000 -0.254 0.000 1.240 30 I HN -0.331 7.797 8.210 -0.137 0.000 0.464 31 I N -0.513 120.086 120.570 0.048 0.000 2.478 31 I HA 0.277 4.519 4.170 0.120 0.000 0.287 31 I C -1.877 174.287 176.117 0.079 0.000 1.042 31 I CA -1.504 59.864 61.300 0.114 0.000 1.067 31 I CB 1.304 39.425 38.000 0.202 0.000 1.233 31 I HN 0.584 8.698 8.210 -0.021 0.083 0.431 32 A N 6.752 129.630 122.820 0.097 0.000 2.454 32 A HA 0.679 5.174 4.320 0.059 -0.139 0.302 32 A C -1.729 175.885 177.584 0.049 0.000 1.079 32 A CA -2.034 50.061 52.037 0.097 0.000 0.731 32 A CB 4.334 23.439 19.000 0.174 0.000 1.299 32 A HN 0.748 8.873 8.150 0.120 0.098 0.413 33 N N -0.106 118.584 118.700 -0.017 0.000 2.402 33 N HA 0.039 4.712 4.740 -0.111 0.000 0.252 33 N C 0.232 175.562 175.510 -0.301 0.000 1.118 33 N CA -2.112 50.870 53.050 -0.113 0.000 0.945 33 N CB -0.744 37.694 38.487 -0.083 0.000 1.147 33 N HN 0.024 8.405 8.380 0.002 0.000 0.495 34 A N 2.885 125.377 122.820 -0.548 0.000 2.119 34 A HA -0.106 2.891 4.320 -2.205 0.000 0.217 34 A C 0.388 177.596 177.584 -0.627 0.000 1.153 34 A CA 1.817 53.135 52.037 -1.198 0.000 0.692 34 A CB -0.239 18.101 19.000 -1.100 0.000 0.799 34 A HN -0.221 7.712 8.150 -0.361 0.000 0.458 35 R N -4.145 116.156 120.500 -0.331 0.000 2.310 35 R HA 0.014 4.246 4.340 -0.180 0.000 0.202 35 R C -0.405 175.815 176.300 -0.134 0.000 0.933 35 R CA -0.594 55.393 56.100 -0.189 0.000 1.054 35 R CB -0.468 29.753 30.300 -0.131 0.000 0.985 35 R HN 0.160 8.190 8.270 -0.293 0.064 0.489 36 V N -0.343 119.488 119.914 -0.139 0.000 2.628 36 V HA 0.161 4.245 4.120 -0.060 0.000 0.306 36 V C 0.448 176.511 176.094 -0.051 0.000 1.045 36 V CA -2.165 60.088 62.300 -0.077 0.000 0.905 36 V CB 3.096 34.881 31.823 -0.063 0.000 0.997 36 V HN -0.783 7.219 8.190 -0.199 0.068 0.436 37 E N 8.960 129.147 120.200 -0.022 0.000 2.209 37 E HA -0.383 3.975 4.350 0.014 0.000 0.196 37 E C 0.114 176.727 176.600 0.022 0.000 0.993 37 E CA 2.744 59.148 56.400 0.006 0.000 0.819 37 E CB 0.035 29.741 29.700 0.010 0.000 0.745 37 E HN 0.549 8.896 8.360 -0.023 0.000 0.477 38 N N -3.308 115.395 118.700 0.006 0.000 2.461 38 N HA -0.048 4.697 4.740 0.010 0.000 0.188 38 N C -0.891 174.622 175.510 0.006 0.000 1.134 38 N CA -0.009 53.041 53.050 0.001 0.000 0.878 38 N CB -0.254 38.222 38.487 -0.017 0.000 0.972 38 N HN -0.070 8.279 8.380 -0.007 0.026 0.456 39 C N -3.633 115.688 119.300 0.034 0.000 3.592 39 C HA -0.456 4.231 4.460 0.027 -0.211 0.281 39 C C -1.185 173.857 174.990 0.086 0.000 1.400 39 C CA -0.079 59.001 59.018 0.104 0.000 2.104 39 C CB -2.925 25.004 27.740 0.314 0.000 1.369 39 C HN -0.262 7.793 8.230 0.013 0.183 0.597 40 A N -0.233 122.596 122.820 0.016 0.000 2.302 40 A HA 0.472 4.950 4.320 -0.031 -0.177 0.285 40 A C -0.663 176.925 177.584 0.006 0.000 1.105 40 A CA -1.508 50.522 52.037 -0.011 0.000 0.816 40 A CB 1.880 20.860 19.000 -0.034 0.000 1.067 40 A HN -0.448 7.825 8.150 -0.006 -0.127 0.489 41 V N 3.266 123.170 119.914 -0.018 0.000 2.302 41 V HA 0.064 4.347 4.120 0.002 -0.162 0.244 41 V C 0.786 176.871 176.094 -0.015 0.000 1.160 41 V CA 0.165 62.449 62.300 -0.027 0.000 1.127 41 V CB -1.316 30.452 31.823 -0.093 0.000 1.253 41 V HN 0.544 8.707 8.190 -0.045 0.000 0.496 42 I N 4.509 125.094 120.570 0.026 0.000 2.676 42 I HA -0.102 4.090 4.170 0.037 0.000 0.259 42 I C -0.271 175.937 176.117 0.152 0.000 1.194 42 I CA 1.777 63.111 61.300 0.058 0.000 1.473 42 I CB 0.375 38.401 38.000 0.043 0.000 1.096 42 I HN -0.120 8.109 8.210 0.032 0.000 0.443 43 Y N -0.805 119.469 120.300 -0.043 0.000 2.609 43 Y HA 0.285 4.806 4.550 -0.049 0.000 0.336 43 Y C -2.397 173.456 175.900 -0.079 0.000 1.129 43 Y CA -0.094 57.979 58.100 -0.046 0.000 1.040 43 Y CB 3.758 42.206 38.460 -0.021 0.000 1.310 43 Y HN -0.203 8.102 8.280 0.103 0.036 0.460 44 C N 0.636 119.502 119.300 -0.723 0.000 2.985 44 C HA 0.259 4.503 4.460 -0.361 0.000 0.314 44 C C -2.111 172.522 174.990 -0.596 0.000 1.215 44 C CA -2.486 56.216 59.018 -0.527 0.000 1.414 44 C CB 3.657 31.108 27.740 -0.481 0.000 1.842 44 C HN 0.335 7.580 8.230 -1.642 0.000 0.477 45 N N 1.752 120.147 118.700 -0.508 0.000 2.493 45 N HA -0.058 4.408 4.740 -0.456 0.000 0.275 45 N C 0.242 175.602 175.510 -0.251 0.000 1.186 45 N CA 0.001 52.715 53.050 -0.560 0.000 0.978 45 N CB 3.020 40.694 38.487 -1.354 0.000 1.184 45 N HN -0.143 7.940 8.380 -0.494 0.000 0.487 46 D N 2.512 122.786 120.400 -0.209 0.000 2.218 46 D HA -0.219 4.336 4.640 -0.141 0.000 0.204 46 D C 1.006 177.193 176.300 -0.188 0.000 0.976 46 D CA 2.778 56.686 54.000 -0.154 0.000 0.853 46 D CB -0.102 40.640 40.800 -0.098 0.000 0.939 46 D HN 0.436 8.681 8.370 -0.209 0.000 0.481 47 G N -1.556 107.133 108.800 -0.186 0.000 2.491 47 G HA2 -0.384 3.513 3.960 -0.106 0.000 0.218 47 G HA3 -0.384 3.520 3.960 -0.095 0.000 0.218 47 G C 0.793 175.586 174.900 -0.180 0.000 1.180 47 G CA 2.275 47.292 45.100 -0.138 0.000 0.774 47 G HN 0.066 8.556 8.290 -0.227 -0.336 0.562 48 F N 1.466 121.289 119.950 -0.212 0.000 2.161 48 F HA -0.316 4.115 4.527 -0.161 0.000 0.300 48 F C 0.917 176.591 175.800 -0.210 0.000 1.089 48 F CA 2.054 59.942 58.000 -0.188 0.000 1.282 48 F CB -0.300 38.597 39.000 -0.172 0.000 1.010 48 F HN -0.810 7.437 8.300 -0.088 0.000 0.485 49 C N 0.370 118.938 119.300 -1.220 0.000 2.429 49 C HA -0.439 3.068 4.460 -1.587 0.000 0.277 49 C C 2.295 176.910 174.990 -0.625 0.000 1.262 49 C CA 4.051 62.447 59.018 -1.037 0.000 1.733 49 C CB -1.016 26.444 27.740 -0.467 0.000 2.010 49 C HN -0.398 7.355 8.230 -0.577 0.130 0.483 50 E N -0.593 119.358 120.200 -0.414 0.000 2.216 50 E HA -0.261 3.949 4.350 -0.234 0.000 0.192 50 E C 2.345 178.790 176.600 -0.258 0.000 0.988 50 E CA 2.568 58.807 56.400 -0.267 0.000 0.834 50 E CB -0.192 29.406 29.700 -0.170 0.000 0.772 50 E HN -0.359 7.693 8.360 -0.375 0.084 0.479 51 L N 1.189 122.225 121.223 -0.311 0.000 1.976 51 L HA -0.260 4.024 4.340 -0.094 0.000 0.209 51 L C 1.441 178.140 176.870 -0.285 0.000 1.071 51 L CA 3.713 58.416 54.840 -0.227 0.000 0.746 51 L CB 0.142 42.058 42.059 -0.238 0.000 0.890 51 L HN 0.110 8.022 8.230 -0.374 0.093 0.432 52 C N -5.319 113.613 119.300 -0.613 0.000 2.674 52 C HA 0.002 4.068 4.460 -0.657 0.000 0.276 52 C C 0.178 174.752 174.990 -0.695 0.000 1.300 52 C CA 1.802 60.284 59.018 -0.894 0.000 1.732 52 C CB 1.278 28.041 27.740 -1.629 0.000 2.076 52 C HN 0.123 7.885 8.230 -0.780 0.000 0.548 53 G N -0.682 107.832 108.800 -0.477 0.000 2.160 53 G HA2 -0.415 3.491 3.960 -0.210 0.000 0.251 53 G HA3 -0.415 3.476 3.960 -0.115 0.000 0.251 53 G C -0.437 174.442 174.900 -0.035 0.000 1.008 53 G CA 1.263 46.235 45.100 -0.214 0.000 0.724 53 G HN -0.199 7.757 8.290 -0.556 0.000 0.514 54 Y N -0.277 119.881 120.300 -0.237 0.000 3.166 54 Y HA -0.036 4.472 4.550 -0.070 0.000 0.494 54 Y C -0.038 175.815 175.900 -0.078 0.000 1.234 54 Y CA -2.143 55.893 58.100 -0.106 0.000 2.022 54 Y CB 0.743 39.213 38.460 0.018 0.000 1.658 54 Y HN -0.605 7.367 8.280 -0.456 0.034 0.684 55 S N -4.149 111.696 115.700 0.243 0.000 2.547 55 S HA 0.221 4.736 4.470 0.075 0.000 0.270 55 S C 1.269 176.046 174.600 0.295 0.000 1.150 55 S CA -2.085 56.212 58.200 0.162 0.000 0.850 55 S CB 1.009 64.263 63.200 0.091 0.000 1.118 55 S HN -0.373 8.206 8.310 0.448 0.000 0.461 56 R N 4.748 125.387 120.500 0.231 0.000 2.105 56 R HA -0.291 4.203 4.340 0.255 0.000 0.239 56 R C 1.384 177.716 176.300 0.053 0.000 1.135 56 R CA 3.552 59.750 56.100 0.163 0.000 0.967 56 R CB -0.106 30.213 30.300 0.032 0.000 0.861 56 R HN 0.733 9.084 8.270 0.135 0.000 0.442 57 A N -1.784 121.068 122.820 0.053 0.000 2.070 57 A HA -0.133 4.194 4.320 0.012 0.000 0.220 57 A C 1.490 179.090 177.584 0.028 0.000 1.159 57 A CA 2.410 54.465 52.037 0.029 0.000 0.656 57 A CB -0.769 18.247 19.000 0.027 0.000 0.800 57 A HN -0.286 7.888 8.150 0.064 0.015 0.453 58 E N -4.928 115.310 120.200 0.064 0.000 2.299 58 E HA -0.105 4.253 4.350 0.014 0.000 0.193 58 E C 1.160 177.777 176.600 0.028 0.000 0.998 58 E CA 0.986 57.417 56.400 0.051 0.000 0.851 58 E CB 0.664 30.410 29.700 0.077 0.000 0.795 58 E HN -0.270 7.990 8.360 0.116 0.170 0.492 59 V N -8.280 111.620 119.914 -0.025 0.000 3.621 59 V HA 0.220 4.275 4.120 -0.108 0.000 0.263 59 V C 0.262 176.271 176.094 -0.143 0.000 1.272 59 V CA -0.793 61.409 62.300 -0.163 0.000 1.080 59 V CB 0.766 32.277 31.823 -0.520 0.000 0.816 59 V HN -0.515 7.518 8.190 0.002 0.159 0.451 60 M N 3.197 122.741 119.600 -0.093 0.000 2.620 60 M HA -0.296 4.140 4.480 -0.073 0.000 0.378 60 M C 0.014 176.285 176.300 -0.049 0.000 1.764 60 M CA 1.000 56.263 55.300 -0.062 0.000 1.103 60 M CB -2.614 29.970 32.600 -0.026 0.000 2.145 60 M HN -0.112 8.136 8.290 -0.070 0.000 0.473 61 Q N -1.473 118.297 119.800 -0.051 0.000 2.465 61 Q HA -0.482 3.913 4.340 -0.038 -0.077 0.248 61 Q C -0.491 175.470 176.000 -0.065 0.000 0.819 61 Q CA 1.606 57.383 55.803 -0.043 0.000 1.219 61 Q CB -1.432 27.291 28.738 -0.023 0.000 1.472 61 Q HN 1.040 9.276 8.270 -0.057 0.000 0.630 62 R N 0.192 120.638 120.500 -0.090 0.000 2.615 62 R HA 0.290 4.540 4.340 -0.149 0.000 0.270 62 R C -1.763 174.430 176.300 -0.178 0.000 1.081 62 R CA -1.854 54.161 56.100 -0.142 0.000 1.154 62 R CB -0.073 30.150 30.300 -0.127 0.000 1.063 62 R HN -0.370 7.802 8.270 -0.091 0.044 0.519 63 P HA -0.219 4.381 4.420 -0.141 -0.265 0.268 63 P C -0.560 176.647 177.300 -0.156 0.000 1.205 63 P CA -0.092 62.838 63.100 -0.283 0.000 0.771 63 P CB 0.428 31.800 31.700 -0.547 0.000 0.858 64 C N 2.242 121.546 119.300 0.007 0.000 2.466 64 C HA -0.151 4.390 4.460 0.135 0.000 0.283 64 C C 0.377 175.465 174.990 0.164 0.000 1.472 64 C CA -0.293 58.797 59.018 0.120 0.000 1.765 64 C CB -0.293 27.549 27.740 0.170 0.000 1.724 64 C HN 0.579 8.835 8.230 0.043 0.000 0.560 65 T N 5.155 119.773 114.554 0.107 0.000 2.759 65 T HA -0.201 4.241 4.350 0.154 0.000 0.273 65 T C 0.196 175.053 174.700 0.262 0.000 0.938 65 T CA 0.850 63.061 62.100 0.185 0.000 1.197 65 T CB -0.826 68.194 68.868 0.253 0.000 0.887 65 T HN 0.014 8.205 8.240 0.025 0.064 0.540 66 C N 6.450 125.864 119.300 0.190 0.000 2.397 66 C HA -0.445 4.090 4.460 0.124 0.000 0.286 66 C C 1.861 176.977 174.990 0.211 0.000 1.308 66 C CA 3.293 62.398 59.018 0.145 0.000 1.805 66 C CB -1.253 26.509 27.740 0.037 0.000 1.952 66 C HN 0.363 8.697 8.230 0.174 0.000 0.518 67 D N 1.909 122.436 120.400 0.211 0.000 2.149 67 D HA -0.282 4.419 4.640 0.102 0.000 0.194 67 D C 2.066 178.513 176.300 0.245 0.000 1.001 67 D CA 3.336 57.435 54.000 0.164 0.000 0.849 67 D CB -0.159 40.686 40.800 0.074 0.000 0.939 67 D HN 0.237 8.678 8.370 0.203 0.051 0.449 68 F N -3.796 116.241 119.950 0.146 0.000 2.408 68 F HA -0.209 4.409 4.527 0.152 0.000 0.300 68 F C 0.281 176.190 175.800 0.182 0.000 1.090 68 F CA 2.718 60.808 58.000 0.149 0.000 1.427 68 F CB 0.342 39.404 39.000 0.103 0.000 1.070 68 F HN -0.309 8.391 8.300 0.692 0.015 0.549 69 L N -10.413 111.033 121.223 0.372 0.000 3.202 69 L HA 0.442 5.009 4.340 0.378 0.000 0.278 69 L C -1.707 175.403 176.870 0.400 0.000 1.268 69 L CA -1.781 53.278 54.840 0.365 0.000 1.034 69 L CB -0.893 41.370 42.059 0.341 0.000 1.407 69 L HN -0.617 7.651 8.230 0.362 0.180 0.581 70 H N 0.376 119.587 119.070 0.235 0.000 2.771 70 H HA -0.128 4.509 4.556 0.135 0.000 0.364 70 H C -0.832 174.585 175.328 0.148 0.000 1.133 70 H CA 0.226 56.362 56.048 0.147 0.000 1.423 70 H CB 0.876 30.654 29.762 0.026 0.000 1.425 70 H HN -0.556 7.876 8.280 0.425 0.103 0.606 71 G N -0.193 108.572 108.800 -0.058 0.000 3.042 71 G HA2 0.449 3.975 3.960 -0.723 0.000 0.278 71 G HA3 0.449 4.317 3.960 -0.153 0.000 0.278 71 G C -1.504 173.293 174.900 -0.172 0.000 1.371 71 G CA -1.641 43.276 45.100 -0.306 0.000 1.009 71 G HN 0.188 8.538 8.290 0.100 0.000 0.523 72 P HA -0.068 4.306 4.420 -0.077 0.000 0.228 72 P C -0.265 177.011 177.300 -0.041 0.000 1.151 72 P CA 1.465 64.506 63.100 -0.099 0.000 0.770 72 P CB 0.241 31.876 31.700 -0.109 0.000 0.786 73 R N -3.645 116.832 120.500 -0.039 0.000 2.365 73 R HA 0.116 4.444 4.340 -0.019 0.000 0.223 73 R C -0.213 176.066 176.300 -0.036 0.000 0.899 73 R CA -0.166 55.916 56.100 -0.029 0.000 1.059 73 R CB 1.196 31.481 30.300 -0.024 0.000 1.086 73 R HN -0.703 7.475 8.270 -0.059 0.057 0.522 74 T N 4.878 119.420 114.554 -0.019 0.000 2.870 74 T HA -0.099 4.198 4.350 -0.089 0.000 0.300 74 T C -0.741 173.945 174.700 -0.025 0.000 0.989 74 T CA 1.658 63.741 62.100 -0.029 0.000 1.139 74 T CB 0.405 69.293 68.868 0.034 0.000 0.920 74 T HN -0.317 7.807 8.240 0.005 0.119 0.537 75 Q N 5.477 125.243 119.800 -0.057 0.000 2.288 75 Q HA 0.086 4.399 4.340 -0.046 0.000 0.254 75 Q C 1.144 177.100 176.000 -0.073 0.000 0.932 75 Q CA -0.050 55.720 55.803 -0.056 0.000 0.902 75 Q CB 0.429 29.136 28.738 -0.052 0.000 1.203 75 Q HN 0.333 8.556 8.270 -0.079 0.000 0.415 76 R N 4.477 124.930 120.500 -0.080 0.000 2.092 76 R HA -0.356 3.899 4.340 -0.143 0.000 0.231 76 R C 2.056 178.311 176.300 -0.075 0.000 1.119 76 R CA 3.376 59.415 56.100 -0.102 0.000 0.970 76 R CB -0.506 29.733 30.300 -0.102 0.000 0.864 76 R HN 0.593 8.824 8.270 -0.065 0.000 0.440 77 R N -1.165 119.302 120.500 -0.055 0.000 2.117 77 R HA -0.275 4.044 4.340 -0.036 0.000 0.243 77 R C 1.528 177.804 176.300 -0.039 0.000 1.143 77 R CA 2.975 59.050 56.100 -0.040 0.000 0.968 77 R CB -1.410 28.871 30.300 -0.032 0.000 0.863 77 R HN 0.222 8.461 8.270 -0.052 0.000 0.444 78 A N -0.512 122.279 122.820 -0.048 0.000 1.854 78 A HA -0.197 4.100 4.320 -0.038 0.000 0.214 78 A C 1.882 179.439 177.584 -0.045 0.000 1.192 78 A CA 2.584 54.592 52.037 -0.050 0.000 0.611 78 A CB -0.685 18.272 19.000 -0.071 0.000 0.832 78 A HN -0.722 7.275 8.150 -0.055 0.119 0.442 79 A N -2.314 120.472 122.820 -0.057 0.000 1.969 79 A HA -0.271 4.037 4.320 -0.020 0.000 0.218 79 A C 1.880 179.449 177.584 -0.025 0.000 1.169 79 A CA 2.714 54.726 52.037 -0.042 0.000 0.635 79 A CB -0.625 18.325 19.000 -0.084 0.000 0.810 79 A HN -0.052 8.055 8.150 -0.072 0.000 0.445 80 A N -1.467 121.332 122.820 -0.036 0.000 1.855 80 A HA -0.331 3.980 4.320 -0.016 0.000 0.215 80 A C 2.140 179.721 177.584 -0.004 0.000 1.191 80 A CA 2.969 54.993 52.037 -0.021 0.000 0.613 80 A CB -0.844 18.138 19.000 -0.031 0.000 0.829 80 A HN 0.462 8.478 8.150 -0.051 0.104 0.442 81 Q N -0.897 118.898 119.800 -0.008 0.000 2.112 81 Q HA -0.428 3.915 4.340 0.004 0.000 0.206 81 Q C 2.729 178.731 176.000 0.005 0.000 0.987 81 Q CA 3.087 58.890 55.803 -0.001 0.000 0.858 81 Q CB -0.091 28.643 28.738 -0.005 0.000 0.905 81 Q HN -0.381 7.879 8.270 -0.017 0.000 0.420 82 I N -0.212 120.361 120.570 0.005 0.000 2.163 82 I HA -0.550 3.617 4.170 -0.005 0.000 0.240 82 I C 1.678 177.811 176.117 0.026 0.000 1.081 82 I CA 4.097 65.403 61.300 0.011 0.000 1.353 82 I CB -0.098 37.917 38.000 0.025 0.000 1.054 82 I HN -0.092 8.118 8.210 -0.001 0.000 0.407 83 A N -0.554 122.294 122.820 0.047 0.000 1.948 83 A HA -0.431 3.949 4.320 0.100 0.000 0.220 83 A C 2.311 179.933 177.584 0.063 0.000 1.177 83 A CA 3.272 55.352 52.037 0.072 0.000 0.636 83 A CB -0.845 18.197 19.000 0.070 0.000 0.815 83 A HN 0.066 8.238 8.150 0.038 0.000 0.449 84 Q N -2.253 117.573 119.800 0.043 0.000 2.123 84 Q HA -0.265 4.105 4.340 0.051 0.000 0.199 84 Q C 2.515 178.545 176.000 0.050 0.000 0.966 84 Q CA 2.046 57.875 55.803 0.044 0.000 0.845 84 Q CB -0.816 27.939 28.738 0.029 0.000 0.907 84 Q HN 0.079 8.265 8.270 0.031 0.102 0.439 85 A N 0.535 123.374 122.820 0.031 0.000 1.969 85 A HA -0.084 4.413 4.320 0.042 -0.151 0.218 85 A C 2.098 179.713 177.584 0.050 0.000 1.169 85 A CA 2.783 54.832 52.037 0.020 0.000 0.635 85 A CB -0.513 18.467 19.000 -0.033 0.000 0.810 85 A HN -0.133 7.930 8.150 0.019 0.098 0.445 86 L N -3.875 117.379 121.223 0.051 0.000 2.270 86 L HA -0.149 4.387 4.340 0.326 0.000 0.210 86 L C 1.413 178.430 176.870 0.245 0.000 1.104 86 L CA 1.808 56.763 54.840 0.191 0.000 0.804 86 L CB -0.109 42.029 42.059 0.132 0.000 0.937 86 L HN -0.212 8.034 8.230 0.027 0.000 0.450 87 L N -3.442 117.870 121.223 0.148 0.000 2.201 87 L HA -0.142 4.266 4.340 0.113 0.000 0.212 87 L C 0.871 177.807 176.870 0.110 0.000 1.105 87 L CA 1.622 56.531 54.840 0.115 0.000 0.775 87 L CB 0.937 43.046 42.059 0.084 0.000 0.913 87 L HN -0.338 7.889 8.230 0.115 0.072 0.440 88 G N -4.464 104.411 108.800 0.125 0.000 2.143 88 G HA2 -0.288 3.768 3.960 0.161 0.000 0.175 88 G HA3 -0.288 3.732 3.960 0.101 0.000 0.175 88 G C -0.337 174.612 174.900 0.082 0.000 1.004 88 G CA -0.376 44.795 45.100 0.118 0.000 0.671 88 G HN -0.329 7.922 8.290 0.126 0.114 0.512 89 A N 0.742 123.603 122.820 0.068 0.000 1.877 89 A HA -0.125 4.222 4.320 0.044 0.000 0.216 89 A C -0.776 176.837 177.584 0.048 0.000 1.186 89 A CA 1.873 53.940 52.037 0.050 0.000 0.620 89 A CB 0.464 19.488 19.000 0.040 0.000 0.822 89 A HN 0.108 8.301 8.150 0.072 0.000 0.443 90 E N -4.015 116.217 120.200 0.053 0.000 2.354 90 E HA 0.112 4.497 4.350 0.058 0.000 0.283 90 E C -1.835 174.799 176.600 0.057 0.000 0.938 90 E CA -1.435 54.996 56.400 0.052 0.000 0.777 90 E CB 1.467 31.190 29.700 0.038 0.000 1.222 90 E HN -0.606 7.787 8.360 0.055 0.000 0.423 91 E N 4.629 124.872 120.200 0.072 0.000 2.081 91 E HA -0.114 4.269 4.350 0.055 0.000 0.270 91 E C -0.973 175.650 176.600 0.038 0.000 1.180 91 E CA 0.680 57.121 56.400 0.069 0.000 0.926 91 E CB -0.242 29.525 29.700 0.112 0.000 1.035 91 E HN 0.289 8.694 8.360 0.074 0.000 0.418 92 R N 4.627 125.135 120.500 0.014 0.000 2.651 92 R HA 0.128 4.480 4.340 0.021 0.000 0.278 92 R C -1.287 175.016 176.300 0.005 0.000 1.010 92 R CA -0.974 55.135 56.100 0.013 0.000 0.896 92 R CB 2.691 33.000 30.300 0.015 0.000 1.211 92 R HN -0.252 8.015 8.270 -0.005 0.000 0.456 93 K N 4.034 124.442 120.400 0.014 0.000 2.298 93 K HA -0.053 4.519 4.320 0.024 -0.238 0.280 93 K C -0.942 175.669 176.600 0.020 0.000 1.032 93 K CA 0.173 56.473 56.287 0.022 0.000 0.958 93 K CB 0.325 32.841 32.500 0.028 0.000 0.978 93 K HN 0.157 8.418 8.250 0.018 0.000 0.472 94 V N 4.873 124.802 119.914 0.024 0.000 3.007 94 V HA 0.251 4.375 4.120 0.007 0.000 0.311 94 V C -1.463 174.638 176.094 0.011 0.000 1.120 94 V CA -2.145 60.162 62.300 0.011 0.000 0.980 94 V CB 4.639 36.462 31.823 0.001 0.000 1.033 94 V HN -0.204 8.009 8.190 0.039 0.000 0.429 95 E N 1.953 122.146 120.200 -0.012 0.000 2.371 95 E HA 0.053 4.392 4.350 -0.019 0.000 0.257 95 E C -0.914 175.624 176.600 -0.104 0.000 1.134 95 E CA -0.547 55.829 56.400 -0.039 0.000 0.919 95 E CB 1.263 30.942 29.700 -0.034 0.000 1.025 95 E HN -0.001 8.350 8.360 -0.015 0.000 0.438 96 I N -6.604 113.838 120.570 -0.213 0.000 2.828 96 I HA 0.399 4.422 4.170 -0.244 0.000 0.295 96 I C -1.683 174.077 176.117 -0.595 0.000 1.459 96 I CA -2.220 58.861 61.300 -0.365 0.000 1.015 96 I CB 3.142 40.889 38.000 -0.422 0.000 1.345 96 I HN -0.224 7.865 8.210 -0.201 0.000 0.449 97 A N 0.614 123.138 122.820 -0.493 0.000 2.316 97 A HA 0.447 4.614 4.320 -0.485 -0.138 0.284 97 A C -0.759 176.413 177.584 -0.687 0.000 1.115 97 A CA -1.033 50.703 52.037 -0.501 0.000 0.812 97 A CB 1.698 20.553 19.000 -0.241 0.000 1.064 97 A HN 0.103 8.050 8.150 -0.339 0.000 0.489 98 F N 0.226 119.926 119.950 -0.416 0.000 2.575 98 F HA 0.434 4.817 4.527 -0.240 0.000 0.330 98 F C -0.955 174.450 175.800 -0.659 0.000 1.056 98 F CA -1.873 55.837 58.000 -0.482 0.000 0.964 98 F CB 4.190 42.910 39.000 -0.468 0.000 1.258 98 F HN 0.336 8.229 8.300 -0.680 0.000 0.484 99 Y N -3.117 117.038 120.300 -0.241 0.000 2.462 99 Y HA 0.832 5.336 4.550 -0.364 -0.173 0.346 99 Y C -1.738 174.141 175.900 -0.035 0.000 0.976 99 Y CA -2.675 55.307 58.100 -0.197 0.000 1.044 99 Y CB 2.585 40.998 38.460 -0.078 0.000 1.230 99 Y HN 0.490 8.761 8.280 -0.015 0.000 0.455 100 R N 2.453 122.994 120.500 0.068 0.000 2.531 100 R HA 0.297 4.751 4.340 -0.163 -0.212 0.273 100 R C 1.896 178.274 176.300 0.129 0.000 1.070 100 R CA -0.929 55.194 56.100 0.039 0.000 1.112 100 R CB 1.424 31.825 30.300 0.169 0.000 1.049 100 R HN 0.692 9.104 8.270 0.237 0.000 0.508 101 K N 4.870 125.347 120.400 0.128 0.000 2.218 101 K HA -0.342 4.114 4.320 0.226 0.000 0.205 101 K C 0.637 177.323 176.600 0.143 0.000 1.046 101 K CA 2.816 59.211 56.287 0.180 0.000 0.933 101 K CB -0.443 32.160 32.500 0.172 0.000 0.728 101 K HN 0.233 8.512 8.250 0.048 0.000 0.454 102 D N -4.305 116.166 120.400 0.118 0.000 2.371 102 D HA -0.098 4.590 4.640 0.079 0.000 0.221 102 D C 0.688 177.060 176.300 0.120 0.000 0.986 102 D CA -0.074 53.986 54.000 0.099 0.000 0.899 102 D CB 0.135 40.980 40.800 0.075 0.000 0.902 102 D HN -0.181 8.223 8.370 0.105 0.028 0.530 103 G N -1.413 107.493 108.800 0.176 0.000 2.134 103 G HA2 -0.286 3.804 3.960 0.217 0.000 0.209 103 G HA3 -0.286 3.743 3.960 0.115 0.000 0.209 103 G C -0.721 174.276 174.900 0.162 0.000 0.993 103 G CA -0.066 45.135 45.100 0.169 0.000 0.669 103 G HN -0.110 8.127 8.290 0.221 0.185 0.519 104 S N 0.829 116.655 115.700 0.210 0.000 2.475 104 S HA 0.297 4.870 4.470 0.172 0.000 0.298 104 S C -1.579 173.194 174.600 0.289 0.000 1.119 104 S CA -0.366 57.974 58.200 0.233 0.000 1.085 104 S CB 2.270 65.618 63.200 0.246 0.000 1.028 104 S HN -0.505 7.946 8.310 0.235 0.000 0.489 105 C N 4.659 124.083 119.300 0.206 0.000 2.498 105 C HA 0.928 5.444 4.460 -0.213 -0.184 0.316 105 C C -1.957 173.078 174.990 0.076 0.000 1.209 105 C CA -1.762 57.265 59.018 0.015 0.000 1.518 105 C CB 2.545 30.281 27.740 -0.007 0.000 2.147 105 C HN 0.674 9.013 8.230 0.181 0.000 0.483 106 F N 4.030 124.024 119.950 0.074 0.000 2.596 106 F HA 0.418 4.959 4.527 0.024 0.000 0.311 106 F C -2.599 173.200 175.800 -0.002 0.000 1.116 106 F CA -1.716 56.307 58.000 0.038 0.000 0.957 106 F CB 2.642 41.673 39.000 0.051 0.000 1.250 106 F HN 0.988 8.706 8.300 -0.970 0.000 0.444 107 L N 2.956 124.250 121.223 0.120 0.000 2.282 107 L HA 0.264 4.564 4.340 -0.066 0.000 0.288 107 L C -0.841 176.093 176.870 0.107 0.000 1.033 107 L CA -1.044 53.815 54.840 0.032 0.000 0.807 107 L CB 0.584 42.633 42.059 -0.016 0.000 1.209 107 L HN 0.158 8.477 8.230 0.148 0.000 0.423 108 C N 5.535 124.895 119.300 0.101 0.000 2.973 108 C HA 0.235 4.745 4.460 0.084 0.000 0.329 108 C C -1.038 173.990 174.990 0.063 0.000 1.327 108 C CA -2.132 56.949 59.018 0.104 0.000 1.632 108 C CB 4.161 32.003 27.740 0.169 0.000 2.098 108 C HN 0.626 8.880 8.230 0.041 0.000 0.469 109 L N 4.157 125.418 121.223 0.063 0.000 2.650 109 L HA 0.062 4.423 4.340 0.034 0.000 0.239 109 L C -1.223 175.693 176.870 0.076 0.000 1.412 109 L CA -0.635 54.236 54.840 0.051 0.000 1.219 109 L CB -1.273 40.810 42.059 0.041 0.000 1.534 109 L HN 0.063 8.332 8.230 0.066 0.000 0.430 110 V N 1.660 121.629 119.914 0.091 0.000 2.763 110 V HA -0.131 4.385 4.120 0.198 -0.277 0.306 110 V C -0.022 176.158 176.094 0.143 0.000 1.059 110 V CA 0.411 62.807 62.300 0.161 0.000 1.138 110 V CB 0.718 32.658 31.823 0.195 0.000 0.940 110 V HN -0.372 7.767 8.190 0.059 0.086 0.489 111 D N 7.304 127.807 120.400 0.172 0.000 2.772 111 D HA 0.138 4.832 4.640 0.089 0.000 0.273 111 D C -0.534 175.842 176.300 0.127 0.000 1.233 111 D CA -1.092 52.978 54.000 0.117 0.000 0.984 111 D CB 0.008 40.857 40.800 0.082 0.000 1.000 111 D HN 0.205 8.705 8.370 0.218 0.000 0.514 112 V N 3.904 123.904 119.914 0.145 0.000 2.055 112 V HA -0.146 4.089 4.120 0.192 0.000 0.248 112 V C -1.633 174.494 176.094 0.055 0.000 1.476 112 V CA 0.216 62.609 62.300 0.155 0.000 1.417 112 V CB -1.154 30.792 31.823 0.205 0.000 1.465 112 V HN -0.193 8.075 8.190 0.130 0.000 0.502 113 V N 4.741 124.671 119.914 0.027 0.000 2.487 113 V HA 0.466 4.587 4.120 0.002 0.000 0.298 113 V C -2.607 173.487 176.094 0.000 0.000 1.028 113 V CA -4.323 57.982 62.300 0.008 0.000 0.860 113 V CB 3.573 35.405 31.823 0.016 0.000 0.991 113 V HN -0.075 8.085 8.190 0.035 0.050 0.427 114 P HA 0.171 4.770 4.420 0.061 -0.143 0.297 114 P C -1.480 175.872 177.300 0.088 0.000 1.307 114 P CA -1.222 61.925 63.100 0.079 0.000 0.773 114 P CB 1.428 33.241 31.700 0.189 0.000 1.265 115 V N -4.454 115.527 119.914 0.112 0.000 2.495 115 V HA 0.460 4.612 4.120 0.052 0.000 0.298 115 V C -1.519 174.617 176.094 0.071 0.000 1.031 115 V CA -2.594 59.748 62.300 0.069 0.000 0.871 115 V CB 1.553 33.398 31.823 0.038 0.000 0.988 115 V HN 0.450 8.741 8.190 0.169 0.000 0.432 116 K N 3.500 123.934 120.400 0.056 0.000 2.400 116 K HA 0.533 4.987 4.320 0.040 -0.110 0.246 116 K C -1.220 175.402 176.600 0.037 0.000 0.995 116 K CA -2.650 53.666 56.287 0.047 0.000 0.840 116 K CB 2.829 35.363 32.500 0.056 0.000 1.293 116 K HN -0.124 8.157 8.250 0.052 0.000 0.445 117 N N -0.122 118.594 118.700 0.026 0.000 2.418 117 N HA 0.058 4.811 4.740 0.021 0.000 0.283 117 N C 1.697 177.220 175.510 0.022 0.000 1.267 117 N CA -0.430 52.631 53.050 0.019 0.000 0.975 117 N CB 1.249 39.740 38.487 0.006 0.000 1.167 117 N HN 0.165 8.559 8.380 0.023 0.000 0.581 118 E N -3.366 116.842 120.200 0.013 0.000 2.333 118 E HA -0.321 4.036 4.350 0.011 0.000 0.198 118 E C 1.252 177.855 176.600 0.006 0.000 1.007 118 E CA 2.469 58.873 56.400 0.007 0.000 0.845 118 E CB -0.761 28.936 29.700 -0.004 0.000 0.766 118 E HN 0.536 8.901 8.360 0.009 0.000 0.507 119 D N -0.410 119.995 120.400 0.008 0.000 2.317 119 D HA -0.145 4.499 4.640 0.006 0.000 0.211 119 D C 0.880 177.190 176.300 0.017 0.000 0.966 119 D CA 0.785 54.790 54.000 0.009 0.000 0.876 119 D CB 0.460 41.264 40.800 0.006 0.000 0.927 119 D HN -0.316 8.377 8.370 0.007 -0.320 0.519 120 G N -1.830 106.984 108.800 0.024 0.000 2.175 120 G HA2 -0.356 3.628 3.960 0.040 0.000 0.244 120 G HA3 -0.356 3.624 3.960 0.033 0.000 0.244 120 G C -1.061 173.861 174.900 0.036 0.000 0.982 120 G CA -0.272 44.848 45.100 0.033 0.000 0.641 120 G HN -0.409 7.725 8.290 0.023 0.170 0.527 121 A N -0.160 122.676 122.820 0.027 0.000 2.366 121 A HA 0.084 4.423 4.320 0.033 0.000 0.272 121 A C -0.522 177.078 177.584 0.027 0.000 1.135 121 A CA -0.769 51.282 52.037 0.025 0.000 0.804 121 A CB 1.078 20.084 19.000 0.010 0.000 1.064 121 A HN -0.433 7.666 8.150 0.020 0.063 0.499 122 V N 6.994 126.933 119.914 0.042 0.000 2.377 122 V HA 0.040 4.348 4.120 0.067 -0.147 0.254 122 V C 0.124 176.205 176.094 -0.021 0.000 1.060 122 V CA -0.336 61.998 62.300 0.057 0.000 1.068 122 V CB -0.526 31.391 31.823 0.158 0.000 1.113 122 V HN 0.599 8.820 8.190 0.052 0.000 0.484 123 I N 7.092 127.649 120.570 -0.021 0.000 2.852 123 I HA 0.188 4.306 4.170 -0.087 0.000 0.264 123 I C -0.868 175.198 176.117 -0.084 0.000 1.179 123 I CA 0.700 61.964 61.300 -0.059 0.000 1.480 123 I CB 0.199 38.178 38.000 -0.035 0.000 1.111 123 I HN -0.201 8.014 8.210 0.007 0.000 0.441 124 M N -1.506 118.076 119.600 -0.030 0.000 2.518 124 M HA 0.219 4.735 4.480 -0.080 -0.084 0.300 124 M C -2.262 174.135 176.300 0.162 0.000 1.175 124 M CA -0.514 54.785 55.300 -0.001 0.000 0.890 124 M CB 5.111 37.722 32.600 0.018 0.000 1.710 124 M HN -0.331 7.969 8.290 0.016 0.000 0.453 125 F N 2.427 122.377 119.950 -0.000 0.000 2.359 125 F HA 0.369 4.897 4.527 0.003 0.000 0.355 125 F C -0.980 174.810 175.800 -0.018 0.000 1.132 125 F CA -3.248 54.751 58.000 -0.001 0.000 1.246 125 F CB -0.792 38.213 39.000 0.009 0.000 1.569 125 F HN 0.750 9.035 8.300 0.142 0.100 0.561 126 I N 4.441 125.095 120.570 0.140 0.000 2.243 126 I HA 0.125 4.522 4.170 0.048 -0.198 0.289 126 I C -0.667 175.423 176.117 -0.044 0.000 1.140 126 I CA -1.124 60.203 61.300 0.046 0.000 1.289 126 I CB -0.750 37.273 38.000 0.040 0.000 1.498 126 I HN -0.260 8.043 8.210 0.155 0.000 0.561 127 L N 7.472 128.600 121.223 -0.158 0.000 2.404 127 L HA -0.000 4.258 4.340 -0.136 0.000 0.277 127 L C -0.809 175.721 176.870 -0.566 0.000 1.184 127 L CA -1.051 53.619 54.840 -0.284 0.000 1.013 127 L CB -1.830 40.118 42.059 -0.186 0.000 1.318 127 L HN -0.403 7.708 8.230 -0.144 0.032 0.435 128 N N 3.085 121.663 118.700 -0.204 0.000 2.411 128 N HA -0.212 4.601 4.740 -0.002 -0.074 0.282 128 N C -0.109 175.437 175.510 0.060 0.000 1.322 128 N CA 0.540 53.554 53.050 -0.060 0.000 0.943 128 N CB -0.044 38.446 38.487 0.005 0.000 1.266 128 N HN -0.347 7.928 8.380 -0.108 0.040 0.486 129 F N 3.537 123.604 119.950 0.194 0.000 2.733 129 F HA -0.007 4.702 4.527 0.304 0.000 0.344 129 F C -0.617 175.318 175.800 0.226 0.000 1.179 129 F CA -2.848 55.290 58.000 0.230 0.000 1.316 129 F CB -2.269 36.783 39.000 0.087 0.000 1.577 129 F HN 0.141 8.379 8.300 -0.104 0.000 0.591 130 E N 0.567 120.966 120.200 0.332 0.000 2.104 130 E HA 0.021 4.502 4.350 0.218 0.000 0.278 130 E C -0.472 176.272 176.600 0.240 0.000 1.127 130 E CA -1.248 55.293 56.400 0.234 0.000 0.897 130 E CB -0.063 29.727 29.700 0.150 0.000 1.043 130 E HN -0.183 8.262 8.360 0.287 0.087 0.410 131 V N 6.143 126.207 119.914 0.250 0.000 2.485 131 V HA -0.214 4.058 4.120 0.252 0.000 0.287 131 V C -0.539 175.629 176.094 0.124 0.000 1.022 131 V CA 1.222 63.654 62.300 0.221 0.000 1.067 131 V CB 0.327 32.289 31.823 0.231 0.000 0.967 131 V HN -0.132 8.207 8.190 0.248 0.000 0.479 132 V N 3.409 123.384 119.914 0.103 0.000 2.971 132 V HA 0.499 4.647 4.120 0.046 0.000 0.309 132 V C -1.911 174.213 176.094 0.048 0.000 1.130 132 V CA -2.143 60.193 62.300 0.061 0.000 0.964 132 V CB 3.476 35.330 31.823 0.052 0.000 1.029 132 V HN -0.152 8.109 8.190 0.119 0.000 0.427 133 M N 2.728 122.346 119.600 0.029 0.000 2.531 133 M HA 0.261 4.757 4.480 0.027 0.000 0.286 133 M C -0.470 175.838 176.300 0.013 0.000 1.232 133 M CA -0.683 54.629 55.300 0.021 0.000 0.877 133 M CB 2.685 35.295 32.600 0.015 0.000 1.726 133 M HN 0.179 8.482 8.290 0.021 0.000 0.463 134 E N 1.402 121.609 120.200 0.012 0.000 2.390 134 E HA 0.100 4.454 4.350 0.007 0.000 0.261 134 E C 0.080 176.683 176.600 0.004 0.000 1.076 134 E CA -0.224 56.180 56.400 0.008 0.000 0.905 134 E CB 0.617 30.322 29.700 0.008 0.000 0.984 134 E HN 0.030 8.398 8.360 0.014 0.000 0.427 135 K N 0.000 120.401 120.400 0.002 0.000 2.780 135 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 135 K CA 0.000 56.287 56.287 -0.001 0.000 0.838 135 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 135 K HN 0.000 8.251 8.250 0.002 0.000 0.543