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 2l4r_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 4.477 4.480 -0.005 0.000 0.227 1 M C 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 P HA 0.140 4.555 4.420 -0.009 0.000 0.270 2 P C -1.085 176.212 177.300 -0.006 0.000 1.242 2 P CA -0.409 62.687 63.100 -0.007 0.000 0.768 2 P CB 0.211 31.908 31.700 -0.006 0.000 0.820 3 V N 2.322 122.231 119.914 -0.007 0.000 2.732 3 V HA -0.037 4.079 4.120 -0.006 0.000 0.297 3 V C 0.672 176.765 176.094 -0.003 0.000 1.060 3 V CA -0.384 61.912 62.300 -0.007 0.000 1.038 3 V CB 1.540 33.356 31.823 -0.012 0.000 1.003 3 V HN 0.137 8.322 8.190 -0.009 0.000 0.481 4 R N 5.047 125.547 120.500 0.000 0.000 2.064 4 R HA -0.074 4.271 4.340 0.007 0.000 0.228 4 R C -0.593 175.714 176.300 0.012 0.000 1.144 4 R CA 0.845 56.949 56.100 0.007 0.000 0.932 4 R CB -0.022 30.283 30.300 0.008 0.000 0.833 4 R HN 0.438 8.707 8.270 -0.001 0.000 0.429 5 R N -2.131 118.374 120.500 0.008 0.000 1.884 5 R HA -0.127 4.209 4.340 -0.006 0.000 0.377 5 R C -0.307 176.025 176.300 0.052 0.000 1.211 5 R CA -0.163 55.943 56.100 0.009 0.000 1.026 5 R CB -0.693 29.602 30.300 -0.008 0.000 3.052 5 R HN 0.032 8.304 8.270 0.003 0.000 0.489 6 G N 5.181 114.023 108.800 0.069 0.000 3.008 6 G HA2 -0.034 3.970 3.960 0.073 0.000 0.272 6 G HA3 -0.034 3.976 3.960 0.084 0.000 0.272 6 G C -0.860 174.166 174.900 0.210 0.000 0.764 6 G CA 0.268 45.428 45.100 0.101 0.000 2.029 6 G HN 0.464 8.783 8.290 0.048 0.000 0.587 7 H N 1.664 120.735 119.070 0.002 0.000 3.048 7 H HA 0.456 5.013 4.556 0.003 0.000 0.296 7 H C -1.308 174.022 175.328 0.003 0.000 1.508 7 H CA -0.717 55.333 56.048 0.003 0.000 1.250 7 H CB 3.410 33.173 29.762 0.003 0.000 1.896 7 H HN -0.052 8.281 8.280 0.169 0.048 0.604 8 V N -1.116 118.795 119.914 -0.006 0.000 3.108 8 V HA 0.142 4.280 4.120 0.031 0.000 0.287 8 V C -2.452 173.633 176.094 -0.014 0.000 1.436 8 V CA 0.097 62.392 62.300 -0.010 0.000 1.001 8 V CB 1.524 33.322 31.823 -0.041 0.000 1.141 8 V HN 0.203 8.314 8.190 -0.133 0.000 0.443 9 A N 6.710 129.538 122.820 0.014 0.000 2.567 9 A HA 0.398 4.718 4.320 0.001 0.000 0.291 9 A C -3.005 174.592 177.584 0.022 0.000 1.048 9 A CA -0.573 51.474 52.037 0.018 0.000 0.661 9 A CB 0.878 19.903 19.000 0.042 0.000 1.288 9 A HN 0.161 8.323 8.150 0.020 0.000 0.424 10 P HA 0.160 4.592 4.420 0.019 0.000 0.271 10 P C -1.457 175.862 177.300 0.032 0.000 1.216 10 P CA -0.009 63.104 63.100 0.022 0.000 0.771 10 P CB 0.839 32.550 31.700 0.017 0.000 0.864 11 Q N 1.531 121.351 119.800 0.034 0.000 3.782 11 Q HA 0.017 4.388 4.340 0.053 0.000 0.173 11 Q C -2.053 173.976 176.000 0.048 0.000 0.841 11 Q CA 0.895 56.726 55.803 0.047 0.000 0.810 11 Q CB -0.119 28.650 28.738 0.051 0.000 1.481 11 Q HN -0.066 8.222 8.270 0.029 0.000 0.465 12 N N 2.108 120.832 118.700 0.040 0.000 2.377 12 N HA 0.107 4.873 4.740 0.043 0.000 0.259 12 N C -1.022 174.500 175.510 0.020 0.000 1.332 12 N CA -0.079 52.992 53.050 0.034 0.000 0.877 12 N CB 1.002 39.503 38.487 0.023 0.000 1.299 12 N HN 0.292 8.692 8.380 0.035 0.000 0.501 13 T N -0.789 113.780 114.554 0.026 0.000 2.818 13 T HA -0.075 4.232 4.350 -0.072 0.000 0.246 13 T C 0.397 175.037 174.700 -0.099 0.000 1.036 13 T CA 1.837 63.909 62.100 -0.048 0.000 1.160 13 T CB 0.045 68.881 68.868 -0.053 0.000 0.869 13 T HN -0.401 7.875 8.240 0.059 0.000 0.419 14 F N -0.591 119.363 119.950 0.007 0.000 2.262 14 F HA 0.053 4.585 4.527 0.008 0.000 0.292 14 F C 2.039 177.842 175.800 0.005 0.000 1.081 14 F CA 1.705 59.708 58.000 0.007 0.000 1.355 14 F CB 0.276 39.279 39.000 0.005 0.000 1.069 14 F HN -0.478 7.969 8.300 0.245 0.000 0.506 15 L N -0.903 120.434 121.223 0.190 0.000 2.261 15 L HA -0.363 4.036 4.340 0.098 0.000 0.216 15 L C 0.922 177.832 176.870 0.066 0.000 1.114 15 L CA 2.276 57.177 54.840 0.101 0.000 0.777 15 L CB -0.320 41.779 42.059 0.066 0.000 0.910 15 L HN -0.205 8.143 8.230 0.197 0.000 0.440 16 D N -3.557 116.876 120.400 0.055 0.000 2.323 16 D HA -0.080 4.583 4.640 0.037 0.000 0.209 16 D C 1.631 177.952 176.300 0.034 0.000 0.973 16 D CA 2.465 56.485 54.000 0.033 0.000 0.874 16 D CB -0.194 40.614 40.800 0.013 0.000 0.930 16 D HN 0.117 8.475 8.370 0.057 0.047 0.521 17 T N 1.643 116.222 114.554 0.043 0.000 2.867 17 T HA -0.241 4.120 4.350 0.018 0.000 0.268 17 T C 1.962 176.702 174.700 0.068 0.000 1.057 17 T CA 4.022 66.150 62.100 0.046 0.000 1.136 17 T CB -0.187 68.725 68.868 0.073 0.000 0.874 17 T HN 0.009 8.100 8.240 0.060 0.185 0.466 18 I N -0.286 120.329 120.570 0.076 0.000 2.761 18 I HA -0.257 3.963 4.170 0.083 0.000 0.261 18 I C 1.063 177.233 176.117 0.088 0.000 1.198 18 I CA 2.871 64.215 61.300 0.073 0.000 1.482 18 I CB -0.274 37.752 38.000 0.044 0.000 1.100 18 I HN -0.837 7.404 8.210 0.079 0.017 0.445 19 I N -0.036 120.579 120.570 0.076 0.000 2.264 19 I HA -0.460 3.784 4.170 0.125 0.000 0.248 19 I C 1.712 177.904 176.117 0.125 0.000 1.111 19 I CA 2.340 63.702 61.300 0.104 0.000 1.382 19 I CB -1.485 36.560 38.000 0.075 0.000 1.060 19 I HN -0.500 7.600 8.210 0.060 0.146 0.418 20 R N -1.649 118.901 120.500 0.084 0.000 2.148 20 R HA -0.303 4.065 4.340 0.047 0.000 0.223 20 R C 1.039 177.386 176.300 0.078 0.000 1.088 20 R CA 2.709 58.846 56.100 0.061 0.000 0.985 20 R CB -0.049 30.274 30.300 0.037 0.000 0.880 20 R HN -0.622 7.678 8.270 0.070 0.012 0.451 21 K N -1.492 118.973 120.400 0.108 0.000 2.076 21 K HA -0.166 4.206 4.320 0.087 0.000 0.204 21 K C 1.582 178.288 176.600 0.177 0.000 1.051 21 K CA 2.772 59.131 56.287 0.119 0.000 0.949 21 K CB -0.112 32.457 32.500 0.115 0.000 0.726 21 K HN -0.867 7.301 8.250 0.110 0.147 0.443 22 F N 0.462 120.428 119.950 0.026 0.000 2.236 22 F HA -0.432 4.113 4.527 0.030 0.000 0.302 22 F C 0.895 176.707 175.800 0.019 0.000 1.073 22 F CA 1.727 59.741 58.000 0.024 0.000 1.336 22 F CB -0.074 38.937 39.000 0.018 0.000 1.040 22 F HN 0.214 8.699 8.300 0.309 0.000 0.507 23 E N -1.511 118.708 120.200 0.032 0.000 2.187 23 E HA -0.394 3.875 4.350 -0.135 0.000 0.199 23 E C 1.918 178.515 176.600 -0.006 0.000 1.004 23 E CA 2.622 58.994 56.400 -0.046 0.000 0.813 23 E CB -0.482 29.221 29.700 0.004 0.000 0.736 23 E HN -0.375 8.014 8.360 0.118 0.041 0.468 24 G N -2.652 106.162 108.800 0.022 0.000 2.649 24 G HA2 0.097 4.139 3.960 0.136 0.000 0.199 24 G HA3 0.097 4.102 3.960 0.074 0.000 0.199 24 G C 0.639 175.559 174.900 0.033 0.000 1.085 24 G CA 0.032 45.171 45.100 0.065 0.000 0.804 24 G HN -0.118 8.061 8.290 0.036 0.133 0.671 25 Q N 0.440 120.269 119.800 0.048 0.000 2.217 25 Q HA -0.251 4.139 4.340 0.084 0.000 0.209 25 Q C 1.319 177.357 176.000 0.064 0.000 0.988 25 Q CA 2.279 58.138 55.803 0.094 0.000 0.878 25 Q CB 0.078 28.938 28.738 0.203 0.000 0.909 25 Q HN 0.037 8.240 8.270 0.065 0.106 0.424 26 S N -4.239 111.412 115.700 -0.081 0.000 2.733 26 S HA 0.058 4.535 4.470 0.012 0.000 0.247 26 S C -0.131 174.378 174.600 -0.151 0.000 1.043 26 S CA -0.335 57.796 58.200 -0.115 0.000 1.066 26 S CB 1.830 64.921 63.200 -0.182 0.000 1.045 26 S HN -0.674 7.483 8.310 -0.209 0.028 0.586 27 R N -2.198 118.234 120.500 -0.113 0.000 3.520 27 R HA -0.498 4.100 4.340 0.187 -0.145 0.595 27 R C -2.301 173.864 176.300 -0.224 0.000 0.241 27 R CA 1.539 57.670 56.100 0.051 0.000 1.835 27 R CB -0.944 29.513 30.300 0.262 0.000 0.891 27 R HN -0.436 7.618 8.270 -0.102 0.154 0.612 28 K N -1.460 118.856 120.400 -0.140 0.000 2.444 28 K HA 0.338 4.558 4.320 -0.167 0.000 0.252 28 K C -1.504 175.239 176.600 0.239 0.000 0.993 28 K CA -1.876 54.296 56.287 -0.191 0.000 0.847 28 K CB 3.564 35.611 32.500 -0.754 0.000 1.340 28 K HN 0.132 8.579 8.250 0.329 0.000 0.446 29 F N 0.011 120.007 119.950 0.077 0.000 2.669 29 F HA 0.311 4.921 4.527 0.140 0.000 0.315 29 F C -3.181 172.682 175.800 0.104 0.000 1.109 29 F CA -0.478 57.589 58.000 0.110 0.000 1.028 29 F CB 3.615 42.663 39.000 0.080 0.000 1.287 29 F HN 0.045 8.442 8.300 0.161 0.000 0.452 30 I N 0.591 120.844 120.570 -0.529 0.000 2.692 30 I HA 0.761 4.479 4.170 -0.993 -0.144 0.293 30 I C -3.101 172.783 176.117 -0.389 0.000 1.200 30 I CA -1.572 59.330 61.300 -0.664 0.000 1.036 30 I CB 4.001 41.796 38.000 -0.341 0.000 1.258 30 I HN 0.577 8.812 8.210 0.043 0.000 0.421 31 I N 4.443 124.803 120.570 -0.349 0.000 2.509 31 I HA 0.657 4.968 4.170 0.069 -0.099 0.293 31 I C -2.675 173.418 176.117 -0.039 0.000 1.020 31 I CA -3.004 58.275 61.300 -0.036 0.000 1.088 31 I CB 3.887 41.949 38.000 0.102 0.000 1.267 31 I HN 0.488 8.426 8.210 -0.453 0.000 0.430 32 A N 7.243 130.063 122.820 -0.000 0.000 2.413 32 A HA 0.406 4.781 4.320 -0.048 -0.083 0.307 32 A C -2.632 174.858 177.584 -0.157 0.000 1.087 32 A CA -1.578 50.441 52.037 -0.029 0.000 0.750 32 A CB 3.647 22.681 19.000 0.057 0.000 1.296 32 A HN 1.233 9.308 8.150 0.051 0.106 0.423 33 N N -0.568 118.025 118.700 -0.177 0.000 2.399 33 N HA 0.169 4.625 4.740 -0.474 0.000 0.295 33 N C 0.197 175.521 175.510 -0.309 0.000 1.048 33 N CA -1.847 51.020 53.050 -0.306 0.000 0.886 33 N CB 1.500 39.886 38.487 -0.167 0.000 1.185 33 N HN 0.308 8.627 8.380 -0.100 0.000 0.487 34 A N 1.406 123.912 122.820 -0.523 0.000 2.076 34 A HA -0.245 4.161 4.320 0.144 0.000 0.220 34 A C 0.702 178.277 177.584 -0.015 0.000 1.160 34 A CA 2.426 54.373 52.037 -0.150 0.000 0.653 34 A CB -0.439 18.532 19.000 -0.048 0.000 0.801 34 A HN 0.200 7.899 8.150 -0.752 0.000 0.455 35 R N -1.910 118.549 120.500 -0.067 0.000 3.541 35 R HA 0.154 4.492 4.340 -0.003 0.000 0.277 35 R C -1.291 174.995 176.300 -0.024 0.000 1.539 35 R CA -1.215 54.868 56.100 -0.029 0.000 1.338 35 R CB -1.031 29.247 30.300 -0.036 0.000 1.343 35 R HN 0.032 8.184 8.270 -0.129 0.041 0.623 36 V N -4.030 115.877 119.914 -0.012 0.000 2.539 36 V HA -0.183 4.066 4.120 -0.025 -0.143 0.300 36 V C 1.169 177.259 176.094 -0.008 0.000 1.019 36 V CA -0.009 62.285 62.300 -0.010 0.000 1.160 36 V CB -0.023 31.807 31.823 0.011 0.000 0.901 36 V HN -0.897 7.196 8.190 0.004 0.099 0.481 37 E N 9.009 129.199 120.200 -0.016 0.000 2.072 37 E HA -0.247 4.097 4.350 -0.010 0.000 0.190 37 E C 0.215 176.808 176.600 -0.012 0.000 0.982 37 E CA 1.942 58.334 56.400 -0.014 0.000 0.803 37 E CB 0.263 29.952 29.700 -0.019 0.000 0.755 37 E HN 0.487 8.833 8.360 -0.023 0.000 0.453 38 N N -1.137 117.553 118.700 -0.016 0.000 2.291 38 N HA 0.003 4.738 4.740 -0.009 0.000 0.244 38 N C -1.659 173.844 175.510 -0.011 0.000 1.216 38 N CA -0.183 52.858 53.050 -0.015 0.000 0.879 38 N CB 0.388 38.861 38.487 -0.023 0.000 1.167 38 N HN -0.157 8.209 8.380 -0.022 0.000 0.515 39 C N -0.803 118.495 119.300 -0.003 0.000 4.209 39 C HA -0.393 4.078 4.460 0.018 0.000 0.305 39 C C -2.173 172.815 174.990 -0.002 0.000 1.339 39 C CA 0.584 59.606 59.018 0.007 0.000 2.062 39 C CB -1.030 26.718 27.740 0.014 0.000 1.307 39 C HN -0.010 8.045 8.230 -0.003 0.173 0.706 40 A N -1.944 120.864 122.820 -0.020 0.000 2.564 40 A HA 0.658 4.957 4.320 -0.035 0.000 0.288 40 A C -2.489 175.058 177.584 -0.062 0.000 1.164 40 A CA -1.281 50.728 52.037 -0.047 0.000 0.712 40 A CB 3.203 22.159 19.000 -0.074 0.000 1.303 40 A HN -0.749 7.389 8.150 -0.021 0.000 0.418 41 V N -2.171 117.678 119.914 -0.108 0.000 2.963 41 V HA -0.226 3.843 4.120 -0.085 0.000 0.306 41 V C -0.241 175.775 176.094 -0.130 0.000 1.077 41 V CA 0.982 63.202 62.300 -0.133 0.000 1.124 41 V CB 1.718 33.399 31.823 -0.237 0.000 0.987 41 V HN -0.023 8.088 8.190 -0.132 0.000 0.487 42 I N 5.484 125.999 120.570 -0.093 0.000 2.628 42 I HA -0.128 4.003 4.170 -0.064 0.000 0.255 42 I C -0.049 176.049 176.117 -0.032 0.000 1.119 42 I CA 0.690 61.962 61.300 -0.046 0.000 1.448 42 I CB 0.142 38.144 38.000 0.003 0.000 1.133 42 I HN 0.022 8.083 8.210 -0.082 0.099 0.438 43 Y N -1.787 118.389 120.300 -0.207 0.000 2.524 43 Y HA 0.155 4.591 4.550 -0.189 0.000 0.347 43 Y C -2.159 173.494 175.900 -0.411 0.000 1.005 43 Y CA -0.100 57.855 58.100 -0.243 0.000 1.025 43 Y CB 4.570 42.927 38.460 -0.173 0.000 1.275 43 Y HN -0.106 8.144 8.280 -0.051 0.000 0.460 44 C N 3.176 122.290 119.300 -0.310 0.000 2.522 44 C HA 0.518 4.819 4.460 -0.502 -0.142 0.344 44 C C -1.282 173.620 174.990 -0.148 0.000 1.104 44 C CA -2.745 56.050 59.018 -0.373 0.000 1.317 44 C CB 2.190 29.616 27.740 -0.522 0.000 1.896 44 C HN 0.707 8.692 8.230 -0.408 0.000 0.443 45 N N 4.823 123.470 118.700 -0.088 0.000 2.283 45 N HA -0.328 4.545 4.740 0.222 0.000 0.236 45 N C 1.065 176.643 175.510 0.114 0.000 1.252 45 N CA 0.852 53.981 53.050 0.132 0.000 0.856 45 N CB 1.481 40.116 38.487 0.247 0.000 1.099 45 N HN 0.469 8.668 8.380 -0.302 0.000 0.444 46 D N 2.353 122.844 120.400 0.152 0.000 2.190 46 D HA -0.359 4.363 4.640 0.137 0.000 0.200 46 D C 1.758 178.159 176.300 0.168 0.000 0.992 46 D CA 3.221 57.322 54.000 0.170 0.000 0.854 46 D CB -0.035 40.901 40.800 0.226 0.000 0.936 46 D HN 0.440 8.920 8.370 0.184 0.000 0.462 47 G N -1.326 107.508 108.800 0.057 0.000 2.459 47 G HA2 -0.351 3.481 3.960 -0.214 0.000 0.217 47 G HA3 -0.351 3.589 3.960 -0.319 -0.171 0.217 47 G C 1.048 175.892 174.900 -0.093 0.000 1.183 47 G CA 1.907 46.913 45.100 -0.157 0.000 0.776 47 G HN 0.220 8.518 8.290 0.063 0.030 0.552 48 F N 2.461 122.300 119.950 -0.185 0.000 2.087 48 F HA -0.382 3.994 4.527 -0.253 0.000 0.299 48 F C 1.179 176.940 175.800 -0.065 0.000 1.100 48 F CA 2.988 60.886 58.000 -0.169 0.000 1.226 48 F CB 0.142 39.054 39.000 -0.147 0.000 0.983 48 F HN -0.729 7.632 8.300 0.103 0.000 0.479 49 C N -0.631 118.848 119.300 0.297 0.000 2.425 49 C HA -0.341 4.311 4.460 0.320 0.000 0.277 49 C C 2.644 177.741 174.990 0.179 0.000 1.280 49 C CA 2.317 61.481 59.018 0.245 0.000 1.744 49 C CB -0.467 27.379 27.740 0.176 0.000 1.989 49 C HN -0.445 7.943 8.230 0.263 0.000 0.491 50 E N 1.484 121.777 120.200 0.154 0.000 2.268 50 E HA -0.260 4.198 4.350 0.180 0.000 0.195 50 E C 0.782 177.446 176.600 0.108 0.000 0.995 50 E CA 2.403 58.907 56.400 0.173 0.000 0.836 50 E CB -1.186 28.702 29.700 0.314 0.000 0.763 50 E HN -0.266 8.085 8.360 0.153 0.101 0.491 51 L N -1.895 119.325 121.223 -0.004 0.000 2.049 51 L HA -0.069 4.280 4.340 0.016 0.000 0.203 51 L C 1.580 178.500 176.870 0.084 0.000 1.074 51 L CA 2.534 57.350 54.840 -0.041 0.000 0.749 51 L CB 0.558 42.432 42.059 -0.308 0.000 0.907 51 L HN -0.120 7.923 8.230 -0.049 0.158 0.439 52 C N -6.513 112.802 119.300 0.025 0.000 2.539 52 C HA 0.002 4.565 4.460 0.172 0.000 0.271 52 C C 0.696 175.846 174.990 0.266 0.000 1.412 52 C CA -1.619 57.471 59.018 0.121 0.000 1.729 52 C CB -0.602 27.179 27.740 0.068 0.000 1.739 52 C HN -0.451 7.735 8.230 -0.074 0.000 0.570 53 G N 0.865 109.815 108.800 0.249 0.000 2.379 53 G HA2 -0.471 3.651 3.960 0.213 0.000 0.297 53 G HA3 -0.471 3.639 3.960 0.250 0.000 0.297 53 G C -0.939 174.195 174.900 0.390 0.000 1.004 53 G CA 1.364 46.627 45.100 0.272 0.000 0.921 53 G HN -0.579 7.706 8.290 0.185 0.117 0.511 54 Y N -1.665 118.718 120.300 0.139 0.000 2.518 54 Y HA 0.176 4.789 4.550 0.105 0.000 0.332 54 Y C -0.774 175.168 175.900 0.071 0.000 1.276 54 Y CA -1.455 56.712 58.100 0.112 0.000 1.418 54 Y CB 1.826 40.362 38.460 0.127 0.000 1.527 54 Y HN -0.787 7.727 8.280 0.424 0.020 0.549 55 S N -0.997 114.762 115.700 0.098 0.000 2.632 55 S HA 0.057 4.553 4.470 0.043 0.000 0.271 55 S C 1.287 175.918 174.600 0.052 0.000 1.260 55 S CA -1.093 57.129 58.200 0.036 0.000 1.010 55 S CB 1.219 64.395 63.200 -0.039 0.000 0.965 55 S HN 0.022 8.325 8.310 -0.012 0.000 0.534 56 R N 4.456 124.969 120.500 0.021 0.000 2.091 56 R HA -0.354 3.987 4.340 0.002 0.000 0.238 56 R C 1.075 177.353 176.300 -0.037 0.000 1.136 56 R CA 3.809 59.905 56.100 -0.007 0.000 0.959 56 R CB -0.237 30.053 30.300 -0.017 0.000 0.856 56 R HN 0.779 9.059 8.270 0.016 0.000 0.437 57 A N -5.231 117.568 122.820 -0.035 0.000 2.208 57 A HA -0.030 4.251 4.320 -0.066 0.000 0.209 57 A C 0.586 178.144 177.584 -0.044 0.000 1.161 57 A CA 1.377 53.385 52.037 -0.049 0.000 0.782 57 A CB -0.409 18.565 19.000 -0.044 0.000 0.816 57 A HN 0.234 8.358 8.150 -0.026 0.010 0.477 58 E N -2.348 117.844 120.200 -0.013 0.000 2.389 58 E HA -0.005 4.341 4.350 -0.006 0.000 0.199 58 E C 1.491 178.112 176.600 0.035 0.000 0.978 58 E CA 1.429 57.847 56.400 0.031 0.000 0.912 58 E CB 1.152 30.884 29.700 0.052 0.000 0.907 58 E HN -0.302 7.842 8.360 0.001 0.216 0.494 59 V N 0.236 120.155 119.914 0.008 0.000 3.125 59 V HA -0.103 3.949 4.120 -0.114 0.000 0.249 59 V C 0.502 176.470 176.094 -0.211 0.000 1.113 59 V CA 2.669 64.926 62.300 -0.071 0.000 1.106 59 V CB 0.646 32.494 31.823 0.041 0.000 0.768 59 V HN 0.119 8.214 8.190 0.015 0.104 0.468 60 M N -2.473 117.021 119.600 -0.176 0.000 3.057 60 M HA 0.031 4.342 4.480 -0.282 0.000 0.246 60 M C -1.220 174.970 176.300 -0.182 0.000 1.289 60 M CA -0.089 55.079 55.300 -0.220 0.000 1.161 60 M CB -1.457 31.014 32.600 -0.216 0.000 1.302 60 M HN -0.784 7.434 8.290 -0.122 0.000 0.483 61 Q N -5.626 114.062 119.800 -0.187 0.000 1.888 61 Q HA 0.115 4.375 4.340 -0.135 0.000 0.197 61 Q C -1.248 174.651 176.000 -0.168 0.000 0.822 61 Q CA -0.349 55.366 55.803 -0.147 0.000 0.909 61 Q CB 1.059 29.734 28.738 -0.105 0.000 1.268 61 Q HN -0.745 7.287 8.270 -0.224 0.104 0.388 62 R N 0.573 120.930 120.500 -0.239 0.000 2.732 62 R HA 0.564 4.772 4.340 -0.218 0.000 0.278 62 R C -2.105 174.101 176.300 -0.156 0.000 0.976 62 R CA -3.393 52.543 56.100 -0.273 0.000 0.963 62 R CB 2.182 32.133 30.300 -0.581 0.000 1.150 62 R HN -0.534 7.575 8.270 -0.270 0.000 0.478 63 P HA 0.160 4.577 4.420 -0.005 0.000 0.272 63 P C 0.577 177.913 177.300 0.060 0.000 1.223 63 P CA -0.700 62.413 63.100 0.022 0.000 0.784 63 P CB 0.777 32.521 31.700 0.073 0.000 0.923 64 C N 0.157 119.483 119.300 0.044 0.000 2.576 64 C HA 0.014 4.507 4.460 0.056 0.000 0.267 64 C C 0.319 175.370 174.990 0.101 0.000 1.364 64 C CA 1.394 60.450 59.018 0.063 0.000 1.723 64 C CB -0.577 27.193 27.740 0.050 0.000 1.778 64 C HN 0.707 8.957 8.230 0.033 0.000 0.572 65 T N -0.692 113.922 114.554 0.101 0.000 3.144 65 T HA -0.018 4.370 4.350 0.063 0.000 0.249 65 T C -0.842 173.922 174.700 0.106 0.000 1.089 65 T CA 1.120 63.267 62.100 0.079 0.000 0.989 65 T CB -0.028 68.864 68.868 0.040 0.000 0.992 65 T HN -0.154 8.054 8.240 0.100 0.092 0.540 66 C N -1.661 117.756 119.300 0.194 0.000 4.259 66 C HA -0.358 4.314 4.460 0.353 0.000 0.294 66 C C 0.750 175.810 174.990 0.116 0.000 1.459 66 C CA 0.882 60.008 59.018 0.180 0.000 2.016 66 C CB -2.329 25.449 27.740 0.064 0.000 1.274 66 C HN -0.278 8.013 8.230 0.234 0.079 0.792 67 D N 0.690 121.210 120.400 0.199 0.000 2.133 67 D HA -0.288 4.418 4.640 0.110 0.000 0.195 67 D C 1.423 177.833 176.300 0.183 0.000 0.997 67 D CA 2.881 56.978 54.000 0.162 0.000 0.840 67 D CB -0.150 40.737 40.800 0.144 0.000 0.947 67 D HN 0.013 8.489 8.370 0.226 0.030 0.452 68 F N -6.490 113.501 119.950 0.068 0.000 2.641 68 F HA -0.158 4.405 4.527 0.059 0.000 0.298 68 F C -0.681 175.149 175.800 0.049 0.000 1.146 68 F CA 0.653 58.686 58.000 0.055 0.000 1.464 68 F CB -0.671 38.352 39.000 0.039 0.000 1.101 68 F HN -0.169 8.540 8.300 0.682 0.000 0.585 69 L N -4.499 116.330 121.223 -0.655 0.000 2.766 69 L HA 0.132 4.164 4.340 -0.514 0.000 0.242 69 L C -1.442 175.338 176.870 -0.150 0.000 1.136 69 L CA -0.903 53.614 54.840 -0.538 0.000 0.933 69 L CB 1.179 42.852 42.059 -0.643 0.000 1.241 69 L HN -0.451 7.307 8.230 -0.412 0.225 0.522 70 H N 0.147 119.128 119.070 -0.148 0.000 2.502 70 H HA 0.212 4.724 4.556 -0.074 0.000 0.338 70 H C -1.159 174.115 175.328 -0.091 0.000 1.155 70 H CA -0.566 55.433 56.048 -0.082 0.000 1.237 70 H CB 2.852 32.594 29.762 -0.032 0.000 1.534 70 H HN -0.609 7.492 8.280 0.026 0.194 0.523 71 G N -0.003 108.405 108.800 -0.653 0.000 2.788 71 G HA2 0.339 4.228 3.960 -0.118 0.000 0.293 71 G HA3 0.339 4.104 3.960 -0.325 0.000 0.293 71 G C -1.657 173.033 174.900 -0.350 0.000 1.392 71 G CA -1.210 43.685 45.100 -0.342 0.000 0.810 71 G HN -0.149 7.330 8.290 -1.352 0.000 0.508 72 P HA -0.006 4.408 4.420 -0.011 0.000 0.234 72 P C -0.671 176.566 177.300 -0.104 0.000 1.167 72 P CA 0.814 63.868 63.100 -0.076 0.000 0.763 72 P CB 0.246 31.919 31.700 -0.046 0.000 0.835 73 R N -3.163 117.231 120.500 -0.178 0.000 2.335 73 R HA 0.171 4.459 4.340 -0.087 0.000 0.210 73 R C -0.330 175.875 176.300 -0.158 0.000 0.892 73 R CA -0.377 55.640 56.100 -0.138 0.000 1.048 73 R CB 0.660 30.882 30.300 -0.130 0.000 1.067 73 R HN -0.112 7.926 8.270 -0.245 0.085 0.524 74 T N 2.645 117.015 114.554 -0.307 0.000 2.909 74 T HA -0.011 4.255 4.350 -0.140 0.000 0.289 74 T C -0.533 174.130 174.700 -0.062 0.000 1.005 74 T CA 0.359 62.289 62.100 -0.283 0.000 1.084 74 T CB 0.903 69.419 68.868 -0.586 0.000 0.975 74 T HN -0.539 7.308 8.240 -0.444 0.126 0.509 75 Q N 2.730 122.566 119.800 0.060 0.000 2.304 75 Q HA -0.132 4.257 4.340 0.081 0.000 0.301 75 Q C 0.609 176.760 176.000 0.252 0.000 1.063 75 Q CA 0.860 56.736 55.803 0.121 0.000 0.947 75 Q CB 0.463 29.255 28.738 0.090 0.000 1.201 75 Q HN 0.238 8.529 8.270 0.035 0.000 0.389 76 R N 5.340 125.938 120.500 0.165 0.000 2.153 76 R HA -0.204 4.229 4.340 0.154 0.000 0.218 76 R C 1.481 177.803 176.300 0.036 0.000 1.072 76 R CA 2.863 59.031 56.100 0.114 0.000 0.990 76 R CB -0.027 30.315 30.300 0.069 0.000 0.889 76 R HN 0.505 8.839 8.270 0.108 0.000 0.452 77 R N -1.728 118.799 120.500 0.045 0.000 2.170 77 R HA -0.267 4.079 4.340 0.011 0.000 0.242 77 R C 1.355 177.664 176.300 0.014 0.000 1.145 77 R CA 2.671 58.785 56.100 0.023 0.000 0.984 77 R CB -1.214 29.103 30.300 0.029 0.000 0.869 77 R HN 0.309 8.592 8.270 0.059 0.023 0.455 78 A N 0.061 122.899 122.820 0.031 0.000 1.855 78 A HA -0.272 4.066 4.320 0.031 0.000 0.215 78 A C 1.665 179.222 177.584 -0.046 0.000 1.191 78 A CA 2.933 54.983 52.037 0.022 0.000 0.613 78 A CB -0.915 18.140 19.000 0.091 0.000 0.829 78 A HN -0.527 7.627 8.150 0.067 0.037 0.442 79 A N -1.026 121.704 122.820 -0.150 0.000 1.933 79 A HA -0.327 3.895 4.320 -0.163 0.000 0.218 79 A C 1.958 179.486 177.584 -0.094 0.000 1.175 79 A CA 2.749 54.673 52.037 -0.189 0.000 0.628 79 A CB -0.735 18.056 19.000 -0.349 0.000 0.814 79 A HN -0.392 7.643 8.150 -0.191 0.000 0.444 80 A N -1.902 120.878 122.820 -0.066 0.000 1.854 80 A HA -0.278 4.018 4.320 -0.040 0.000 0.214 80 A C 2.150 179.717 177.584 -0.028 0.000 1.192 80 A CA 2.911 54.925 52.037 -0.038 0.000 0.611 80 A CB -0.798 18.188 19.000 -0.024 0.000 0.832 80 A HN 0.042 8.140 8.150 -0.066 0.013 0.442 81 Q N -1.175 118.614 119.800 -0.019 0.000 2.112 81 Q HA -0.309 4.023 4.340 -0.013 0.000 0.206 81 Q C 2.860 178.851 176.000 -0.016 0.000 0.987 81 Q CA 2.411 58.207 55.803 -0.012 0.000 0.858 81 Q CB -0.724 28.013 28.738 -0.001 0.000 0.905 81 Q HN 0.141 8.283 8.270 -0.017 0.118 0.420 82 I N -1.303 119.257 120.570 -0.016 0.000 2.252 82 I HA -0.425 3.741 4.170 -0.007 0.000 0.245 82 I C 1.989 178.092 176.117 -0.024 0.000 1.102 82 I CA 2.051 63.344 61.300 -0.013 0.000 1.385 82 I CB -1.240 36.758 38.000 -0.003 0.000 1.064 82 I HN -0.001 8.189 8.210 -0.020 0.008 0.414 83 A N 0.355 123.158 122.820 -0.030 0.000 1.858 83 A HA -0.393 3.911 4.320 -0.026 0.000 0.216 83 A C 1.948 179.510 177.584 -0.036 0.000 1.190 83 A CA 3.272 55.291 52.037 -0.031 0.000 0.617 83 A CB -0.830 18.151 19.000 -0.031 0.000 0.827 83 A HN -0.024 8.037 8.150 -0.034 0.069 0.443 84 Q N -0.623 119.156 119.800 -0.034 0.000 2.119 84 Q HA -0.279 4.040 4.340 -0.035 0.000 0.201 84 Q C 2.140 178.110 176.000 -0.049 0.000 0.972 84 Q CA 2.153 57.934 55.803 -0.036 0.000 0.847 84 Q CB -0.610 28.111 28.738 -0.027 0.000 0.903 84 Q HN 0.389 8.641 8.270 -0.030 0.000 0.433 85 A N -1.006 121.785 122.820 -0.048 0.000 1.969 85 A HA -0.265 4.020 4.320 -0.059 0.000 0.218 85 A C 1.735 179.255 177.584 -0.107 0.000 1.169 85 A CA 2.890 54.890 52.037 -0.062 0.000 0.635 85 A CB -0.602 18.373 19.000 -0.041 0.000 0.810 85 A HN -0.136 7.888 8.150 -0.038 0.103 0.445 86 L N -2.250 118.911 121.223 -0.104 0.000 2.131 86 L HA -0.228 3.963 4.340 -0.247 0.000 0.206 86 L C 1.714 178.476 176.870 -0.179 0.000 1.087 86 L CA 2.659 57.402 54.840 -0.162 0.000 0.767 86 L CB 0.343 42.350 42.059 -0.086 0.000 0.917 86 L HN -0.381 7.693 8.230 -0.071 0.114 0.441 87 L N -1.333 119.827 121.223 -0.105 0.000 2.127 87 L HA -0.210 4.087 4.340 -0.071 0.000 0.211 87 L C 1.200 178.011 176.870 -0.099 0.000 1.089 87 L CA 2.112 56.903 54.840 -0.082 0.000 0.757 87 L CB 0.343 42.373 42.059 -0.050 0.000 0.899 87 L HN -0.142 8.040 8.230 -0.081 0.000 0.434 88 G N -5.376 103.356 108.800 -0.113 0.000 2.939 88 G HA2 0.043 3.953 3.960 -0.084 0.000 0.216 88 G HA3 0.043 3.956 3.960 -0.079 0.000 0.216 88 G C -1.100 173.705 174.900 -0.158 0.000 1.125 88 G CA -0.484 44.553 45.100 -0.105 0.000 0.766 88 G HN -0.676 7.527 8.290 -0.111 0.020 0.541 89 A N -0.662 122.007 122.820 -0.251 0.000 2.791 89 A HA -0.398 3.700 4.320 -0.445 -0.046 0.292 89 A C -1.147 176.328 177.584 -0.181 0.000 1.487 89 A CA 1.001 52.817 52.037 -0.367 0.000 0.760 89 A CB -2.347 16.302 19.000 -0.585 0.000 1.031 89 A HN -0.343 7.465 8.150 -0.238 0.199 0.503 90 E N -1.740 118.391 120.200 -0.115 0.000 2.222 90 E HA 0.136 4.458 4.350 -0.047 0.000 0.267 90 E C -0.459 176.117 176.600 -0.039 0.000 0.963 90 E CA -2.174 54.190 56.400 -0.059 0.000 0.837 90 E CB 3.269 32.942 29.700 -0.045 0.000 1.183 90 E HN -0.780 7.500 8.360 -0.120 0.007 0.403 91 E N 1.714 121.904 120.200 -0.016 0.000 2.406 91 E HA -0.164 4.437 4.350 0.004 -0.248 0.247 91 E C -0.636 175.961 176.600 -0.006 0.000 1.160 91 E CA 0.405 56.803 56.400 -0.003 0.000 0.950 91 E CB -0.823 28.879 29.700 0.004 0.000 0.993 91 E HN 0.240 8.593 8.360 -0.013 0.000 0.472 92 R N 6.805 127.302 120.500 -0.004 0.000 2.548 92 R HA 0.270 4.609 4.340 -0.003 0.000 0.280 92 R C -2.457 173.847 176.300 0.006 0.000 1.061 92 R CA -1.123 54.975 56.100 -0.004 0.000 0.915 92 R CB 3.625 33.916 30.300 -0.014 0.000 1.210 92 R HN 0.149 8.418 8.270 -0.001 0.000 0.442 93 K N 4.662 125.067 120.400 0.008 0.000 2.259 93 K HA 0.781 5.342 4.320 0.022 -0.228 0.252 93 K C -2.098 174.510 176.600 0.014 0.000 0.936 93 K CA -1.831 54.465 56.287 0.014 0.000 0.810 93 K CB 2.972 35.478 32.500 0.010 0.000 1.143 93 K HN 0.204 8.456 8.250 0.004 0.000 0.427 94 V N 0.768 120.696 119.914 0.023 0.000 3.012 94 V HA 0.361 4.494 4.120 0.022 0.000 0.307 94 V C -2.190 173.928 176.094 0.041 0.000 1.166 94 V CA -2.336 59.980 62.300 0.028 0.000 0.974 94 V CB 4.167 36.006 31.823 0.027 0.000 1.040 94 V HN 0.405 8.510 8.190 0.029 0.103 0.428 95 E N 6.149 126.378 120.200 0.047 0.000 2.216 95 E HA 0.277 4.832 4.350 0.070 -0.163 0.279 95 E C -1.476 175.182 176.600 0.096 0.000 0.997 95 E CA -1.580 54.861 56.400 0.067 0.000 0.817 95 E CB 1.132 30.866 29.700 0.056 0.000 1.096 95 E HN 0.099 8.482 8.360 0.040 0.000 0.393 96 I N 1.476 122.129 120.570 0.137 0.000 2.647 96 I HA 0.268 4.530 4.170 0.154 0.000 0.295 96 I C -1.596 174.664 176.117 0.238 0.000 1.078 96 I CA -1.552 59.852 61.300 0.173 0.000 1.048 96 I CB 4.464 42.568 38.000 0.174 0.000 1.239 96 I HN 0.396 8.695 8.210 0.149 0.000 0.421 97 A N 5.656 128.589 122.820 0.188 0.000 2.391 97 A HA 0.450 5.078 4.320 0.186 -0.196 0.316 97 A C -0.984 176.720 177.584 0.199 0.000 1.381 97 A CA -0.911 51.224 52.037 0.163 0.000 0.998 97 A CB -0.227 18.818 19.000 0.075 0.000 1.147 97 A HN 0.406 8.647 8.150 0.151 0.000 0.545 98 F N 3.104 123.108 119.950 0.091 0.000 2.450 98 F HA 0.632 5.347 4.527 0.009 -0.183 0.328 98 F C -2.039 173.851 175.800 0.151 0.000 1.068 98 F CA -3.753 54.286 58.000 0.064 0.000 1.007 98 F CB 2.151 41.139 39.000 -0.020 0.000 1.251 98 F HN -0.216 8.351 8.300 0.446 0.000 0.492 99 Y N -1.486 118.667 120.300 -0.245 0.000 2.420 99 Y HA 0.446 4.698 4.550 -0.674 -0.106 0.334 99 Y C 0.058 175.863 175.900 -0.159 0.000 1.094 99 Y CA -1.046 56.830 58.100 -0.374 0.000 1.126 99 Y CB 2.646 40.973 38.460 -0.223 0.000 1.217 99 Y HN 0.182 8.617 8.280 0.259 0.000 0.462 100 R N 0.024 120.440 120.500 -0.140 0.000 2.705 100 R HA 0.314 4.820 4.340 0.277 0.000 0.246 100 R C 1.697 178.074 176.300 0.128 0.000 1.142 100 R CA -1.973 54.205 56.100 0.131 0.000 1.114 100 R CB 2.402 32.865 30.300 0.272 0.000 1.256 100 R HN 0.596 8.578 8.270 -0.481 0.000 0.536 101 K N 0.193 120.702 120.400 0.181 0.000 2.366 101 K HA -0.038 4.394 4.320 0.187 0.000 0.198 101 K C 0.770 177.434 176.600 0.106 0.000 1.044 101 K CA 1.610 57.999 56.287 0.169 0.000 0.973 101 K CB -0.698 31.922 32.500 0.199 0.000 0.767 101 K HN 0.610 8.988 8.250 0.214 0.000 0.475 102 D N -3.549 116.903 120.400 0.087 0.000 2.349 102 D HA -0.045 4.626 4.640 0.053 0.000 0.224 102 D C 0.705 177.002 176.300 -0.006 0.000 1.029 102 D CA -0.592 53.438 54.000 0.050 0.000 0.879 102 D CB -0.224 40.617 40.800 0.069 0.000 0.906 102 D HN -0.426 7.970 8.370 0.114 0.042 0.528 103 G N -1.882 106.897 108.800 -0.036 0.000 2.195 103 G HA2 -0.356 3.580 3.960 -0.041 0.000 0.246 103 G HA3 -0.356 3.567 3.960 -0.062 0.000 0.246 103 G C -0.946 173.787 174.900 -0.278 0.000 0.984 103 G CA 0.175 45.219 45.100 -0.092 0.000 0.633 103 G HN -0.566 7.536 8.290 -0.004 0.186 0.525 104 S N -0.889 114.609 115.700 -0.337 0.000 2.652 104 S HA 0.057 4.214 4.470 -0.521 0.000 0.270 104 S C -1.104 172.752 174.600 -1.240 0.000 1.243 104 S CA -0.760 57.089 58.200 -0.586 0.000 0.999 104 S CB 1.418 64.442 63.200 -0.293 0.000 0.973 104 S HN -0.417 7.690 8.310 -0.194 0.087 0.544 105 C N -1.023 117.384 119.300 -1.488 0.000 2.802 105 C HA 0.901 4.261 4.460 -2.024 -0.114 0.307 105 C C -1.649 172.419 174.990 -1.537 0.000 1.222 105 C CA -2.244 55.714 59.018 -1.766 0.000 1.580 105 C CB 4.000 30.818 27.740 -1.536 0.000 2.119 105 C HN 0.131 7.739 8.230 -1.036 0.000 0.479 106 F N -2.631 116.987 119.950 -0.554 0.000 2.741 106 F HA 0.330 4.728 4.527 -0.214 0.000 0.313 106 F C -2.430 173.255 175.800 -0.192 0.000 1.153 106 F CA -2.091 55.710 58.000 -0.331 0.000 0.931 106 F CB 1.524 40.359 39.000 -0.274 0.000 1.335 106 F HN 0.407 7.968 8.300 -1.231 0.000 0.460 107 L N -1.305 120.043 121.223 0.207 0.000 2.272 107 L HA 0.476 5.194 4.340 0.274 -0.213 0.289 107 L C -0.972 176.067 176.870 0.282 0.000 1.032 107 L CA -0.351 54.626 54.840 0.229 0.000 0.810 107 L CB 1.877 44.012 42.059 0.127 0.000 1.205 107 L HN 0.200 8.441 8.230 0.192 0.105 0.422 108 C N 3.483 123.004 119.300 0.369 0.000 2.455 108 C HA 0.287 4.839 4.460 0.155 0.000 0.320 108 C C -1.728 173.332 174.990 0.117 0.000 1.226 108 C CA -0.853 58.313 59.018 0.246 0.000 1.569 108 C CB 3.175 31.115 27.740 0.334 0.000 2.200 108 C HN 0.947 9.444 8.230 0.446 0.000 0.491 109 L N 5.584 126.817 121.223 0.016 0.000 2.371 109 L HA 0.258 4.792 4.340 0.037 -0.172 0.272 109 L C -1.560 175.321 176.870 0.018 0.000 1.124 109 L CA -0.227 54.616 54.840 0.005 0.000 0.816 109 L CB 1.850 43.886 42.059 -0.039 0.000 1.129 109 L HN 0.914 8.995 8.230 -0.051 0.118 0.448 110 V N 3.415 123.357 119.914 0.047 0.000 2.409 110 V HA 0.453 4.836 4.120 0.099 -0.204 0.290 110 V C -1.523 174.607 176.094 0.061 0.000 1.017 110 V CA -0.978 61.367 62.300 0.076 0.000 0.841 110 V CB 2.103 33.982 31.823 0.093 0.000 1.003 110 V HN 0.974 9.073 8.190 0.043 0.117 0.426 111 D N 7.761 128.200 120.400 0.065 0.000 2.198 111 D HA 0.317 5.131 4.640 0.038 -0.151 0.245 111 D C -1.099 175.244 176.300 0.071 0.000 1.079 111 D CA -1.737 52.295 54.000 0.053 0.000 0.854 111 D CB 2.527 43.353 40.800 0.043 0.000 1.148 111 D HN 0.479 8.897 8.370 0.079 0.000 0.456 112 V N 4.731 124.675 119.914 0.051 0.000 2.417 112 V HA 0.282 4.454 4.120 0.087 0.000 0.291 112 V C -1.460 174.659 176.094 0.042 0.000 1.024 112 V CA -0.923 61.409 62.300 0.054 0.000 0.861 112 V CB 1.168 33.004 31.823 0.022 0.000 0.985 112 V HN 0.772 8.864 8.190 0.033 0.118 0.436 113 V N 5.854 125.814 119.914 0.076 0.000 2.777 113 V HA 0.459 4.600 4.120 0.036 0.000 0.306 113 V C -3.011 173.161 176.094 0.131 0.000 1.112 113 V CA -3.171 59.172 62.300 0.072 0.000 0.917 113 V CB 4.143 36.005 31.823 0.065 0.000 1.018 113 V HN 1.008 9.266 8.190 0.113 0.000 0.426 114 P HA 0.046 4.836 4.420 0.464 -0.092 0.272 114 P C -1.122 176.285 177.300 0.177 0.000 1.230 114 P CA -0.729 62.522 63.100 0.251 0.000 0.788 114 P CB 0.639 32.454 31.700 0.192 0.000 0.949 115 V N 1.367 121.386 119.914 0.175 0.000 2.305 115 V HA 0.155 4.321 4.120 0.077 0.000 0.275 115 V C -0.766 175.366 176.094 0.063 0.000 1.020 115 V CA -0.872 61.482 62.300 0.090 0.000 0.811 115 V CB -0.036 31.825 31.823 0.063 0.000 1.031 115 V HN 0.799 9.036 8.190 0.237 0.095 0.439 116 K N 7.024 127.457 120.400 0.055 0.000 2.102 116 K HA -0.024 4.410 4.320 0.045 -0.087 0.244 116 K C -0.791 175.822 176.600 0.021 0.000 1.021 116 K CA 0.108 56.419 56.287 0.040 0.000 0.913 116 K CB 0.894 33.417 32.500 0.038 0.000 1.062 116 K HN 0.207 8.491 8.250 0.056 0.000 0.485 117 N N -0.469 118.239 118.700 0.014 0.000 2.725 117 N HA 0.053 4.795 4.740 0.002 0.000 0.312 117 N C 0.972 176.485 175.510 0.005 0.000 1.295 117 N CA -1.148 51.906 53.050 0.005 0.000 0.914 117 N CB 0.593 39.081 38.487 0.001 0.000 1.177 117 N HN -0.326 8.157 8.380 0.018 -0.092 0.601 118 E N -1.831 118.369 120.200 0.001 0.000 2.267 118 E HA -0.218 4.132 4.350 0.001 0.000 0.197 118 E C 0.015 176.617 176.600 0.003 0.000 0.998 118 E CA 2.487 58.888 56.400 0.001 0.000 0.830 118 E CB -0.672 29.027 29.700 -0.002 0.000 0.751 118 E HN 0.367 8.726 8.360 -0.001 0.000 0.491 119 D N -3.763 116.640 120.400 0.004 0.000 2.360 119 D HA 0.038 4.681 4.640 0.005 0.000 0.210 119 D C -0.189 176.116 176.300 0.009 0.000 1.047 119 D CA 0.051 54.054 54.000 0.006 0.000 0.854 119 D CB 1.039 41.842 40.800 0.005 0.000 0.936 119 D HN -0.485 8.059 8.370 0.004 -0.171 0.514 120 G N -2.013 106.794 108.800 0.012 0.000 2.132 120 G HA2 -0.398 3.609 3.960 0.018 0.000 0.234 120 G HA3 -0.398 3.571 3.960 0.015 0.000 0.234 120 G C -1.045 173.869 174.900 0.023 0.000 0.989 120 G CA -0.120 44.990 45.100 0.017 0.000 0.676 120 G HN -0.186 7.986 8.290 0.010 0.123 0.522 121 A N 0.086 122.919 122.820 0.022 0.000 2.279 121 A HA 0.165 4.504 4.320 0.031 0.000 0.306 121 A C -0.694 176.912 177.584 0.037 0.000 1.300 121 A CA -1.183 50.870 52.037 0.027 0.000 0.925 121 A CB 0.675 19.686 19.000 0.018 0.000 1.152 121 A HN 0.066 8.620 8.150 0.016 -0.394 0.544 122 V N 4.323 124.274 119.914 0.062 0.000 2.409 122 V HA -0.267 4.047 4.120 0.088 -0.141 0.270 122 V C -0.285 175.855 176.094 0.076 0.000 1.019 122 V CA 1.227 63.587 62.300 0.099 0.000 1.066 122 V CB 0.263 32.187 31.823 0.168 0.000 1.021 122 V HN 0.356 8.584 8.190 0.062 0.000 0.476 123 I N 8.715 129.291 120.570 0.010 0.000 2.556 123 I HA -0.022 4.124 4.170 -0.040 0.000 0.251 123 I C -0.401 175.578 176.117 -0.229 0.000 1.105 123 I CA 2.011 63.272 61.300 -0.065 0.000 1.436 123 I CB 0.792 38.757 38.000 -0.059 0.000 1.139 123 I HN 0.053 8.271 8.210 0.014 0.000 0.438 124 M N -3.697 115.740 119.600 -0.272 0.000 2.745 124 M HA 0.714 4.541 4.480 -1.088 0.000 0.290 124 M C -2.083 173.959 176.300 -0.429 0.000 1.262 124 M CA -1.395 53.548 55.300 -0.596 0.000 0.795 124 M CB 3.571 35.985 32.600 -0.311 0.000 1.758 124 M HN -0.853 7.364 8.290 -0.122 0.000 0.461 125 F N -4.221 115.749 119.950 0.033 0.000 2.551 125 F HA 0.512 5.064 4.527 0.041 0.000 0.316 125 F C -1.865 173.973 175.800 0.063 0.000 1.089 125 F CA -1.912 56.112 58.000 0.041 0.000 0.915 125 F CB 2.778 41.796 39.000 0.030 0.000 1.186 125 F HN 0.864 8.804 8.300 -0.600 0.000 0.456 126 I N 0.641 121.366 120.570 0.259 0.000 2.530 126 I HA 0.615 5.017 4.170 0.225 -0.097 0.297 126 I C -2.589 173.656 176.117 0.213 0.000 1.011 126 I CA -2.323 59.118 61.300 0.236 0.000 1.107 126 I CB 3.490 41.639 38.000 0.249 0.000 1.285 126 I HN 1.002 9.265 8.210 0.262 0.104 0.436 127 L N 6.287 127.639 121.223 0.215 0.000 2.370 127 L HA 0.925 5.554 4.340 0.162 -0.192 0.266 127 L C -1.600 175.416 176.870 0.243 0.000 1.002 127 L CA -1.366 53.585 54.840 0.185 0.000 0.818 127 L CB 3.396 45.541 42.059 0.143 0.000 1.325 127 L HN 0.966 9.328 8.230 0.220 0.000 0.418 128 N N -1.231 117.597 118.700 0.214 0.000 2.265 128 N HA 0.372 5.314 4.740 0.336 0.000 0.300 128 N C -1.704 173.957 175.510 0.252 0.000 1.148 128 N CA -1.025 52.179 53.050 0.258 0.000 0.772 128 N CB 4.550 43.154 38.487 0.195 0.000 1.434 128 N HN 0.062 8.541 8.380 0.165 0.000 0.481 129 F N 1.419 121.415 119.950 0.076 0.000 2.408 129 F HA 0.953 5.683 4.527 0.021 -0.190 0.325 129 F C -0.709 175.097 175.800 0.011 0.000 1.082 129 F CA -2.576 55.437 58.000 0.023 0.000 1.032 129 F CB 2.916 41.900 39.000 -0.027 0.000 1.259 129 F HN -0.163 8.474 8.300 0.561 0.000 0.503 130 E N 3.008 122.685 120.200 -0.872 0.000 2.539 130 E HA 0.194 3.767 4.350 -1.294 0.000 0.332 130 E C -2.043 174.220 176.600 -0.561 0.000 0.910 130 E CA -0.212 55.668 56.400 -0.867 0.000 0.785 130 E CB 2.494 31.976 29.700 -0.363 0.000 1.406 130 E HN 0.246 8.330 8.360 -0.459 0.000 0.391 131 V N 6.547 126.101 119.914 -0.600 0.000 2.720 131 V HA -0.313 3.773 4.120 -0.058 0.000 0.307 131 V C -0.175 175.852 176.094 -0.112 0.000 1.071 131 V CA 2.415 64.602 62.300 -0.189 0.000 1.199 131 V CB -0.489 31.276 31.823 -0.097 0.000 0.900 131 V HN 0.631 8.250 8.190 -0.952 0.000 0.494 132 V N 7.185 127.084 119.914 -0.025 0.000 3.350 132 V HA 0.151 4.250 4.120 -0.036 0.000 0.246 132 V C -0.297 175.805 176.094 0.013 0.000 1.363 132 V CA 1.059 63.352 62.300 -0.013 0.000 1.162 132 V CB 1.697 33.521 31.823 0.001 0.000 0.947 132 V HN 0.367 8.574 8.190 0.028 0.000 0.454 133 M N 1.038 120.666 119.600 0.046 0.000 2.073 133 M HA 0.168 4.667 4.480 0.032 0.000 0.218 133 M C -1.882 174.470 176.300 0.088 0.000 0.949 133 M CA 0.069 55.400 55.300 0.052 0.000 0.722 133 M CB 2.732 35.362 32.600 0.051 0.000 1.762 133 M HN -0.476 7.857 8.290 0.071 0.000 0.348 134 E N 4.151 124.387 120.200 0.061 0.000 1.791 134 E HA -0.118 4.311 4.350 0.131 0.000 0.263 134 E C -0.812 175.855 176.600 0.112 0.000 1.213 134 E CA 0.070 56.512 56.400 0.070 0.000 0.991 134 E CB -0.278 29.402 29.700 -0.034 0.000 1.068 134 E HN 0.159 8.536 8.360 0.029 0.000 0.417 135 K N 0.000 120.506 120.400 0.176 0.000 2.780 135 K HA 0.000 4.347 4.320 0.045 0.000 0.191 135 K CA 0.000 56.338 56.287 0.085 0.000 0.838 135 K CB 0.000 32.492 32.500 -0.014 0.000 1.064 135 K HN 0.000 8.395 8.250 0.242 0.000 0.543