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 1qtt_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSMAGEDVGA PPDHLWVHQE GIYRDEYQRT WVAVVEEETS FLRARVQQIQ DATA SEQUENCE VPLGDAARPS HLLTSQLPLM WQLYPEERYM DNNSRLWQIQ HHLMVRGVQE DATA SEQUENCE LLLKLLPDDR SPGIHRD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 1 G C 0.000 174.897 174.900 -0.006 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 2 S N -0.309 115.388 115.700 -0.006 0.000 2.830 2 S HA 0.171 4.637 4.470 -0.007 0.000 0.249 2 S C 0.724 175.319 174.600 -0.008 0.000 1.084 2 S CA 0.632 58.828 58.200 -0.007 0.000 0.852 2 S CB 0.524 63.719 63.200 -0.008 0.000 0.802 2 S HN 0.028 8.334 8.310 -0.006 0.000 0.481 3 M N 1.368 120.963 119.600 -0.008 0.000 3.915 3 M HA -0.236 4.239 4.480 -0.008 0.000 0.159 3 M C -2.099 174.195 176.300 -0.010 0.000 1.506 3 M CA -0.110 55.185 55.300 -0.008 0.000 1.055 3 M CB -0.596 31.999 32.600 -0.008 0.000 1.336 3 M HN -0.257 8.029 8.290 -0.007 0.000 0.327 4 A N 3.808 126.621 122.820 -0.010 0.000 2.429 4 A HA 0.017 4.329 4.320 -0.013 0.000 0.242 4 A C 0.260 177.835 177.584 -0.014 0.000 1.088 4 A CA -0.033 51.997 52.037 -0.012 0.000 0.784 4 A CB 0.680 19.672 19.000 -0.013 0.000 1.038 4 A HN 0.092 8.236 8.150 -0.010 0.000 0.501 5 G N -0.917 107.874 108.800 -0.016 0.000 2.519 5 G HA2 -0.127 3.823 3.960 -0.017 0.000 0.161 5 G HA3 -0.127 3.821 3.960 -0.020 0.000 0.161 5 G C -0.666 174.223 174.900 -0.018 0.000 1.671 5 G CA 0.061 45.151 45.100 -0.018 0.000 1.028 5 G HN 0.106 8.386 8.290 -0.017 0.000 0.486 6 E N -0.514 119.673 120.200 -0.021 0.000 2.354 6 E HA 0.113 4.453 4.350 -0.017 0.000 0.283 6 E C -1.638 174.947 176.600 -0.026 0.000 0.938 6 E CA -0.572 55.816 56.400 -0.020 0.000 0.777 6 E CB 1.844 31.534 29.700 -0.018 0.000 1.222 6 E HN -0.235 8.111 8.360 -0.024 0.000 0.423 7 D N 3.836 124.222 120.400 -0.024 0.000 2.387 7 D HA 0.164 4.777 4.640 -0.045 0.000 0.251 7 D C 0.299 176.580 176.300 -0.032 0.000 1.141 7 D CA -0.545 53.435 54.000 -0.034 0.000 0.987 7 D CB 1.027 41.810 40.800 -0.029 0.000 1.116 7 D HN 0.124 8.483 8.370 -0.018 0.000 0.491 8 V N -1.253 118.628 119.914 -0.055 0.000 3.393 8 V HA -0.250 3.849 4.120 -0.034 0.000 0.296 8 V C 1.666 177.769 176.094 0.015 0.000 1.204 8 V CA 1.717 63.995 62.300 -0.038 0.000 1.323 8 V CB 0.082 31.836 31.823 -0.116 0.000 1.017 8 V HN 0.197 8.334 8.190 -0.088 0.000 0.511 9 G N 2.314 111.138 108.800 0.039 0.000 2.518 9 G HA2 -0.101 3.873 3.960 0.023 0.000 0.213 9 G HA3 -0.101 3.873 3.960 0.023 0.000 0.213 9 G C -1.168 173.782 174.900 0.083 0.000 1.226 9 G CA 0.498 45.623 45.100 0.041 0.000 0.822 9 G HN 0.376 8.691 8.290 0.042 0.000 0.546 10 A N -1.272 121.629 122.820 0.136 0.000 2.577 10 A HA 0.254 4.679 4.320 0.175 0.000 0.297 10 A C -3.268 174.458 177.584 0.237 0.000 1.060 10 A CA -1.508 50.627 52.037 0.164 0.000 0.697 10 A CB 0.952 20.011 19.000 0.098 0.000 1.281 10 A HN -0.356 7.881 8.150 0.145 0.000 0.402 11 P HA 0.394 4.870 4.420 0.092 0.000 0.277 11 P C -2.356 174.930 177.300 -0.024 0.000 1.271 11 P CA -2.152 60.913 63.100 -0.059 0.000 0.795 11 P CB -0.163 31.193 31.700 -0.574 0.000 1.101 12 P HA 0.026 4.503 4.420 -0.126 -0.133 0.268 12 P C -0.283 176.831 177.300 -0.311 0.000 1.485 12 P CA -0.750 62.206 63.100 -0.241 0.000 1.102 12 P CB -0.844 30.520 31.700 -0.560 0.000 1.501 13 D N 3.957 124.194 120.400 -0.271 0.000 2.254 13 D HA -0.453 4.005 4.640 -0.303 0.000 0.201 13 D C -1.035 175.013 176.300 -0.421 0.000 0.998 13 D CA 2.610 56.422 54.000 -0.313 0.000 0.885 13 D CB 0.556 41.239 40.800 -0.195 0.000 0.915 13 D HN 0.176 8.628 8.370 -0.171 -0.184 0.460 14 H N -7.616 111.170 119.070 -0.473 0.000 3.046 14 H HA 0.589 4.974 4.556 -0.544 -0.156 0.363 14 H C -2.767 172.201 175.328 -0.600 0.000 1.203 14 H CA -1.884 53.822 56.048 -0.570 0.000 1.169 14 H CB 3.157 32.548 29.762 -0.618 0.000 1.851 14 H HN -0.031 8.132 8.280 -0.615 -0.252 0.546 15 L N -0.079 121.019 121.223 -0.208 0.000 2.388 15 L HA 0.644 5.167 4.340 -0.090 -0.237 0.264 15 L C -1.190 175.734 176.870 0.090 0.000 0.998 15 L CA -1.782 53.029 54.840 -0.049 0.000 0.817 15 L CB 4.297 46.345 42.059 -0.019 0.000 1.338 15 L HN -0.205 7.922 8.230 -0.172 0.000 0.414 16 W N 1.096 122.672 121.300 0.459 0.000 2.587 16 W HA 0.383 5.275 4.660 0.153 -0.140 0.324 16 W C -0.657 175.908 176.519 0.078 0.000 1.008 16 W CA -2.178 55.305 57.345 0.230 0.000 1.265 16 W CB 1.610 31.152 29.460 0.137 0.000 1.328 16 W HN 0.596 9.078 8.180 0.510 0.004 0.432 17 V N 5.582 125.426 119.914 -0.116 0.000 2.446 17 V HA -0.265 3.561 4.120 -0.884 -0.236 0.276 17 V C -1.527 174.453 176.094 -0.191 0.000 1.030 17 V CA 0.585 62.494 62.300 -0.651 0.000 1.033 17 V CB 0.155 31.381 31.823 -0.996 0.000 0.993 17 V HN -0.073 8.108 8.190 -0.015 0.000 0.477 18 H N 8.252 127.215 119.070 -0.180 0.000 2.695 18 H HA 0.143 4.628 4.556 -0.119 0.000 0.267 18 H C -1.098 174.168 175.328 -0.103 0.000 0.973 18 H CA -0.074 55.916 56.048 -0.097 0.000 1.223 18 H CB 2.133 31.892 29.762 -0.005 0.000 1.442 18 H HN -0.161 8.128 8.280 0.014 0.000 0.478 19 Q N -2.612 117.272 119.800 0.141 0.000 2.451 19 Q HA 0.281 4.666 4.340 0.075 0.000 0.281 19 Q C -1.565 174.443 176.000 0.013 0.000 1.099 19 Q CA -1.844 54.021 55.803 0.102 0.000 0.806 19 Q CB 4.237 33.069 28.738 0.156 0.000 1.419 19 Q HN -0.760 7.554 8.270 0.074 0.000 0.427 20 E N 3.369 123.585 120.200 0.026 0.000 2.614 20 E HA -0.452 3.920 4.350 0.036 0.000 0.245 20 E C 0.164 176.808 176.600 0.074 0.000 1.039 20 E CA 1.823 58.249 56.400 0.043 0.000 0.948 20 E CB -0.247 29.482 29.700 0.049 0.000 0.937 20 E HN 0.718 9.096 8.360 0.030 0.000 0.498 21 G N 4.238 113.093 108.800 0.091 0.000 2.160 21 G HA2 -0.416 3.769 3.960 0.219 0.000 0.244 21 G HA3 -0.416 3.624 3.960 0.156 0.014 0.244 21 G C -1.541 173.476 174.900 0.196 0.000 1.022 21 G CA 0.239 45.437 45.100 0.163 0.000 0.741 21 G HN 0.399 8.732 8.290 0.071 0.000 0.508 22 I N -2.409 118.231 120.570 0.117 0.000 2.865 22 I HA 0.573 5.112 4.170 0.305 -0.186 0.302 22 I C -2.074 174.081 176.117 0.064 0.000 1.140 22 I CA -1.508 59.898 61.300 0.176 0.000 1.021 22 I CB 4.374 42.450 38.000 0.126 0.000 1.233 22 I HN -0.162 7.963 8.210 -0.014 0.077 0.427 23 Y N 1.877 122.346 120.300 0.282 0.000 2.571 23 Y HA 0.269 5.054 4.550 0.243 -0.089 0.341 23 Y C -1.865 174.245 175.900 0.350 0.000 1.076 23 Y CA -0.892 57.380 58.100 0.285 0.000 1.029 23 Y CB 5.576 44.201 38.460 0.274 0.000 1.308 23 Y HN 0.903 9.363 8.280 0.500 0.120 0.461 24 R N 1.127 121.928 120.500 0.501 0.000 2.393 24 R HA 0.302 5.009 4.340 0.431 -0.108 0.310 24 R C -0.876 175.629 176.300 0.341 0.000 0.968 24 R CA -0.981 55.388 56.100 0.449 0.000 0.867 24 R CB 2.784 33.369 30.300 0.475 0.000 1.124 24 R HN 0.786 9.294 8.270 0.525 0.077 0.450 25 D N 4.101 124.697 120.400 0.327 0.000 2.447 25 D HA 0.085 4.796 4.640 -0.130 -0.149 0.265 25 D C 0.909 177.097 176.300 -0.187 0.000 1.250 25 D CA -1.042 53.004 54.000 0.076 0.000 1.046 25 D CB 2.315 43.341 40.800 0.378 0.000 1.095 25 D HN 0.773 9.270 8.370 0.425 0.128 0.555 26 E N -1.536 118.356 120.200 -0.512 0.000 2.419 26 E HA -0.022 4.061 4.350 -0.445 0.000 0.190 26 E C -1.564 174.779 176.600 -0.429 0.000 1.040 26 E CA 1.254 57.260 56.400 -0.656 0.000 0.900 26 E CB -0.980 28.071 29.700 -1.082 0.000 1.054 26 E HN 0.492 8.599 8.360 -0.423 0.000 0.462 27 Y N -1.804 118.498 120.300 0.004 0.000 2.750 27 Y HA 0.123 4.708 4.550 0.059 0.000 0.247 27 Y C -1.589 174.360 175.900 0.082 0.000 1.098 27 Y CA -0.980 57.151 58.100 0.052 0.000 1.120 27 Y CB -0.290 38.194 38.460 0.039 0.000 1.210 27 Y HN -0.739 7.538 8.280 0.136 0.085 0.601 28 Q N -3.725 116.207 119.800 0.221 0.000 2.481 28 Q HA -0.419 4.034 4.340 0.190 0.000 0.283 28 Q C -1.823 174.277 176.000 0.166 0.000 1.292 28 Q CA 1.124 57.038 55.803 0.184 0.000 0.819 28 Q CB -1.199 27.627 28.738 0.148 0.000 1.202 28 Q HN -0.126 8.262 8.270 0.197 0.000 0.446 29 R N -1.449 119.179 120.500 0.215 0.000 2.360 29 R HA 0.384 4.772 4.340 0.080 0.000 0.318 29 R C -0.526 175.914 176.300 0.235 0.000 0.950 29 R CA -1.564 54.639 56.100 0.172 0.000 0.837 29 R CB 2.534 32.968 30.300 0.223 0.000 1.165 29 R HN -0.254 8.171 8.270 0.258 0.000 0.458 30 T N 2.741 117.349 114.554 0.091 0.000 2.913 30 T HA 0.373 5.049 4.350 0.289 -0.153 0.297 30 T C -0.566 174.167 174.700 0.054 0.000 1.029 30 T CA -0.152 62.035 62.100 0.145 0.000 1.104 30 T CB 0.950 69.852 68.868 0.055 0.000 0.964 30 T HN 0.295 8.545 8.240 0.016 0.000 0.532 31 W N 1.111 122.506 121.300 0.158 0.000 2.882 31 W HA 0.279 5.142 4.660 0.131 -0.125 0.345 31 W C -0.925 175.713 176.519 0.198 0.000 1.125 31 W CA -1.051 56.401 57.345 0.178 0.000 1.167 31 W CB 4.336 33.927 29.460 0.218 0.000 1.431 31 W HN 1.063 9.444 8.180 0.503 0.101 0.543 32 V N 3.300 123.454 119.914 0.400 0.000 2.305 32 V HA 0.356 4.803 4.120 0.290 -0.153 0.275 32 V C -1.318 174.980 176.094 0.339 0.000 1.020 32 V CA -1.310 61.168 62.300 0.298 0.000 0.811 32 V CB 1.785 33.710 31.823 0.170 0.000 1.031 32 V HN 1.057 9.429 8.190 0.401 0.058 0.439 33 A N 9.098 132.172 122.820 0.423 0.000 2.350 33 A HA 0.177 4.807 4.320 0.351 -0.100 0.293 33 A C -0.929 176.831 177.584 0.294 0.000 1.231 33 A CA -0.664 51.624 52.037 0.419 0.000 0.883 33 A CB 0.047 19.457 19.000 0.683 0.000 1.133 33 A HN 0.626 9.036 8.150 0.473 0.023 0.533 34 V N 5.977 126.027 119.914 0.228 0.000 2.247 34 V HA 0.054 4.277 4.120 0.172 0.000 0.262 34 V C -0.788 175.414 176.094 0.181 0.000 1.096 34 V CA -0.810 61.596 62.300 0.177 0.000 0.895 34 V CB -0.140 31.764 31.823 0.136 0.000 1.141 34 V HN 1.110 9.284 8.190 0.210 0.141 0.478 35 V N 9.187 129.226 119.914 0.207 0.000 2.479 35 V HA -0.278 4.153 4.120 0.266 -0.151 0.284 35 V C -0.579 175.609 176.094 0.156 0.000 0.981 35 V CA 1.009 63.438 62.300 0.216 0.000 1.139 35 V CB -0.679 31.276 31.823 0.220 0.000 0.947 35 V HN 0.059 8.377 8.190 0.213 0.000 0.468 36 E N 10.304 130.592 120.200 0.145 0.000 2.376 36 E HA 0.162 4.571 4.350 0.098 0.000 0.236 36 E C -1.631 175.028 176.600 0.098 0.000 0.962 36 E CA -1.830 54.634 56.400 0.107 0.000 0.768 36 E CB 0.880 30.635 29.700 0.091 0.000 1.236 36 E HN 1.046 9.379 8.360 0.165 0.126 0.431 37 E N 6.153 126.407 120.200 0.090 0.000 2.694 37 E HA -0.387 4.011 4.350 0.081 0.000 0.250 37 E C -0.245 176.396 176.600 0.069 0.000 0.963 37 E CA 1.125 57.570 56.400 0.075 0.000 0.949 37 E CB 0.159 29.894 29.700 0.058 0.000 0.911 37 E HN 0.289 8.702 8.360 0.089 0.000 0.500 38 E N 6.862 127.111 120.200 0.083 0.000 2.345 38 E HA 0.053 4.452 4.350 0.081 0.000 0.259 38 E C 1.970 178.607 176.600 0.061 0.000 1.117 38 E CA -0.641 55.816 56.400 0.095 0.000 0.913 38 E CB 0.649 30.450 29.700 0.169 0.000 1.057 38 E HN 0.194 8.513 8.360 0.093 0.097 0.432 39 T N 1.822 116.408 114.554 0.054 0.000 2.721 39 T HA -0.272 4.084 4.350 0.011 0.000 0.268 39 T C 0.060 174.740 174.700 -0.034 0.000 1.038 39 T CA 3.526 65.635 62.100 0.015 0.000 1.145 39 T CB -0.048 68.832 68.868 0.021 0.000 0.858 39 T HN 0.406 8.688 8.240 0.070 0.000 0.459 40 S N -1.851 113.811 115.700 -0.063 0.000 2.924 40 S HA 0.139 4.497 4.470 -0.188 0.000 0.244 40 S C -1.920 172.390 174.600 -0.483 0.000 0.842 40 S CA -0.358 57.692 58.200 -0.251 0.000 1.086 40 S CB 0.702 63.707 63.200 -0.326 0.000 1.295 40 S HN 0.030 8.345 8.310 0.023 0.009 0.500 41 F N -2.103 117.819 119.950 -0.046 0.000 3.169 41 F HA 0.165 4.638 4.527 -0.091 0.000 0.325 41 F C -2.518 173.232 175.800 -0.082 0.000 1.175 41 F CA -0.498 57.457 58.000 -0.075 0.000 0.887 41 F CB 2.349 41.306 39.000 -0.072 0.000 1.457 41 F HN -0.772 7.447 8.300 0.055 0.114 0.496 42 L N 0.022 121.329 121.223 0.141 0.000 2.381 42 L HA 0.428 4.799 4.340 0.052 0.000 0.274 42 L C -1.950 174.907 176.870 -0.022 0.000 0.988 42 L CA -0.632 54.205 54.840 -0.006 0.000 0.824 42 L CB 3.101 45.064 42.059 -0.160 0.000 1.263 42 L HN 0.076 8.404 8.230 0.162 0.000 0.410 43 R N 4.563 125.113 120.500 0.084 0.000 2.532 43 R HA 0.800 5.417 4.340 0.083 -0.228 0.297 43 R C -1.958 174.475 176.300 0.222 0.000 0.984 43 R CA -1.045 55.121 56.100 0.111 0.000 0.884 43 R CB 3.310 33.645 30.300 0.057 0.000 1.182 43 R HN 0.509 8.846 8.270 0.110 0.000 0.442 44 A N 7.045 130.044 122.820 0.299 0.000 2.644 44 A HA 0.382 4.884 4.320 0.303 0.000 0.343 44 A C -1.792 175.859 177.584 0.111 0.000 1.324 44 A CA -1.765 50.461 52.037 0.314 0.000 0.846 44 A CB 1.082 20.417 19.000 0.559 0.000 1.128 44 A HN 1.246 9.442 8.150 0.279 0.122 0.484 45 R N 6.372 126.930 120.500 0.097 0.000 2.402 45 R HA -0.100 4.309 4.340 -0.055 -0.102 0.331 45 R C -1.112 175.254 176.300 0.111 0.000 1.040 45 R CA 0.247 56.371 56.100 0.040 0.000 0.980 45 R CB -0.010 30.324 30.300 0.056 0.000 0.967 45 R HN -0.334 8.011 8.270 0.125 0.000 0.440 46 V N 7.584 127.544 119.914 0.077 0.000 2.348 46 V HA 0.200 4.586 4.120 0.326 -0.070 0.270 46 V C -1.846 174.515 176.094 0.445 0.000 1.037 46 V CA -1.978 60.478 62.300 0.259 0.000 0.872 46 V CB -0.658 31.198 31.823 0.055 0.000 1.002 46 V HN 1.461 9.496 8.190 -0.054 0.122 0.464 47 Q N 8.293 128.313 119.800 0.367 0.000 2.307 47 Q HA 0.521 5.140 4.340 0.203 -0.157 0.262 47 Q C -1.300 174.697 176.000 -0.006 0.000 0.961 47 Q CA -1.783 54.135 55.803 0.191 0.000 0.882 47 Q CB 3.100 31.900 28.738 0.104 0.000 1.264 47 Q HN 0.938 9.261 8.270 0.327 0.143 0.446 48 Q N 9.260 128.795 119.800 -0.441 0.000 2.294 48 Q HA 0.253 4.167 4.340 -0.957 -0.149 0.257 48 Q C -1.616 174.138 176.000 -0.410 0.000 0.955 48 Q CA -0.069 55.200 55.803 -0.891 0.000 0.936 48 Q CB 1.078 28.880 28.738 -1.560 0.000 1.188 48 Q HN 0.848 8.766 8.270 -0.379 0.124 0.420 49 I N -0.542 119.853 120.570 -0.292 0.000 3.066 49 I HA 0.345 4.418 4.170 -0.163 0.000 0.307 49 I C -2.763 173.285 176.117 -0.116 0.000 1.366 49 I CA -2.153 59.052 61.300 -0.157 0.000 0.972 49 I CB 3.551 41.500 38.000 -0.085 0.000 1.307 49 I HN -0.409 7.621 8.210 -0.299 0.000 0.470 50 Q N 3.658 123.410 119.800 -0.079 0.000 2.361 50 Q HA 0.169 4.475 4.340 -0.056 0.000 0.250 50 Q C -0.372 175.609 176.000 -0.031 0.000 1.023 50 Q CA -0.625 55.147 55.803 -0.052 0.000 0.915 50 Q CB -0.482 28.230 28.738 -0.043 0.000 1.238 50 Q HN 0.156 8.383 8.270 -0.073 0.000 0.451 51 V N 1.438 121.337 119.914 -0.024 0.000 2.888 51 V HA 0.514 4.628 4.120 -0.011 0.000 0.309 51 V C -2.490 173.592 176.094 -0.019 0.000 1.114 51 V CA -3.913 58.379 62.300 -0.013 0.000 0.940 51 V CB 2.883 34.706 31.823 -0.001 0.000 1.021 51 V HN -0.302 7.873 8.190 -0.026 0.000 0.426 52 P HA 0.143 4.542 4.420 -0.036 0.000 0.276 52 P C -1.117 176.157 177.300 -0.042 0.000 1.235 52 P CA -0.373 62.711 63.100 -0.027 0.000 0.772 52 P CB 0.565 32.258 31.700 -0.012 0.000 0.871 53 L N 3.197 124.358 121.223 -0.104 0.000 2.385 53 L HA 0.003 4.268 4.340 -0.124 0.000 0.281 53 L C 0.499 177.356 176.870 -0.021 0.000 1.106 53 L CA 0.157 54.884 54.840 -0.188 0.000 0.856 53 L CB -0.082 41.578 42.059 -0.665 0.000 1.186 53 L HN 0.203 8.363 8.230 -0.117 0.000 0.453 54 G N 4.858 113.695 108.800 0.062 0.000 2.751 54 G HA2 -0.077 3.920 3.960 0.061 0.000 0.187 54 G HA3 -0.077 3.924 3.960 0.068 0.000 0.187 54 G C -0.506 174.491 174.900 0.161 0.000 1.733 54 G CA 0.018 45.172 45.100 0.089 0.000 0.898 54 G HN 0.514 8.837 8.290 0.056 0.000 0.408 55 D N 1.538 122.005 120.400 0.112 0.000 2.346 55 D HA -0.147 4.516 4.640 0.039 0.000 0.249 55 D C -0.973 175.334 176.300 0.013 0.000 1.308 55 D CA -0.293 53.739 54.000 0.054 0.000 0.987 55 D CB 0.784 41.587 40.800 0.005 0.000 1.114 55 D HN -0.394 8.156 8.370 0.082 -0.132 0.529 56 A N -2.913 119.799 122.820 -0.180 0.000 3.411 56 A HA 0.289 4.505 4.320 -0.647 -0.284 0.238 56 A C -1.721 175.677 177.584 -0.310 0.000 1.140 56 A CA -0.385 51.357 52.037 -0.491 0.000 0.980 56 A CB 0.946 19.507 19.000 -0.731 0.000 1.371 56 A HN 0.261 8.334 8.150 -0.128 0.000 0.700 57 A N 1.462 124.148 122.820 -0.223 0.000 3.978 57 A HA 0.434 4.640 4.320 -0.190 0.000 0.159 57 A C -1.674 175.781 177.584 -0.216 0.000 0.922 57 A CA -0.587 51.340 52.037 -0.183 0.000 0.937 57 A CB 1.693 20.624 19.000 -0.115 0.000 1.509 57 A HN -0.054 7.985 8.150 -0.185 0.000 0.739 58 R N -1.819 118.581 120.500 -0.168 0.000 2.701 58 R HA 0.465 4.615 4.340 -0.317 0.000 0.281 58 R C -2.040 174.221 176.300 -0.065 0.000 1.367 58 R CA -2.118 53.865 56.100 -0.196 0.000 1.510 58 R CB -0.272 29.911 30.300 -0.195 0.000 1.306 58 R HN 0.127 8.326 8.270 -0.119 0.000 0.682 59 P HA -0.081 4.344 4.420 0.008 0.000 0.217 59 P C 0.644 177.977 177.300 0.054 0.000 1.154 59 P CA 2.088 65.192 63.100 0.007 0.000 0.841 59 P CB -0.012 31.689 31.700 0.002 0.000 0.788 60 S N -1.496 114.253 115.700 0.082 0.000 2.368 60 S HA -0.315 4.216 4.470 0.103 0.000 0.224 60 S C 1.992 176.708 174.600 0.193 0.000 1.029 60 S CA 3.700 61.986 58.200 0.142 0.000 0.988 60 S CB -1.147 62.154 63.200 0.168 0.000 0.838 60 S HN 0.343 8.681 8.310 0.046 0.000 0.462 61 H N 1.334 120.396 119.070 -0.013 0.000 2.428 61 H HA -0.119 4.499 4.556 0.018 -0.052 0.296 61 H C 1.665 176.997 175.328 0.007 0.000 1.062 61 H CA 2.295 58.340 56.048 -0.004 0.000 1.350 61 H CB -0.067 29.677 29.762 -0.030 0.000 1.403 61 H HN 0.104 8.584 8.280 0.332 0.000 0.533 62 L N -1.827 119.472 121.223 0.128 0.000 2.162 62 L HA -0.162 4.218 4.340 0.066 0.000 0.205 62 L C 0.808 177.712 176.870 0.057 0.000 1.086 62 L CA 2.162 57.043 54.840 0.069 0.000 0.778 62 L CB 0.621 42.703 42.059 0.038 0.000 0.928 62 L HN -0.448 7.732 8.230 0.118 0.120 0.446 63 L N -2.354 118.907 121.223 0.062 0.000 2.056 63 L HA -0.145 4.221 4.340 0.043 0.000 0.202 63 L C 1.575 178.479 176.870 0.057 0.000 1.086 63 L CA 3.152 58.025 54.840 0.053 0.000 0.758 63 L CB 0.447 42.538 42.059 0.053 0.000 0.912 63 L HN 0.476 8.547 8.230 0.073 0.203 0.446 64 T N -1.331 113.264 114.554 0.069 0.000 2.698 64 T HA -0.059 4.330 4.350 0.065 0.000 0.260 64 T C 0.579 175.311 174.700 0.054 0.000 1.044 64 T CA 2.796 64.937 62.100 0.069 0.000 1.149 64 T CB 0.780 69.702 68.868 0.090 0.000 0.864 64 T HN -0.016 8.182 8.240 0.081 0.091 0.419 65 S N -0.972 114.750 115.700 0.036 0.000 3.884 65 S HA -0.342 4.113 4.470 -0.035 -0.006 0.374 65 S C -0.793 173.809 174.600 0.003 0.000 0.971 65 S CA 1.713 59.915 58.200 0.004 0.000 1.152 65 S CB -1.966 61.255 63.200 0.034 0.000 0.877 65 S HN 0.205 8.419 8.310 0.045 0.123 0.491 66 Q N -0.821 118.980 119.800 0.003 0.000 2.534 66 Q HA -0.063 4.348 4.340 0.118 0.000 0.207 66 Q C -1.543 174.626 176.000 0.282 0.000 0.735 66 Q CA 0.378 56.268 55.803 0.145 0.000 0.904 66 Q CB 1.272 30.132 28.738 0.204 0.000 1.294 66 Q HN 0.033 8.269 8.270 -0.056 0.000 0.553 67 L N 0.106 121.419 121.223 0.150 0.000 2.456 67 L HA 0.030 4.367 4.340 -0.005 0.000 0.272 67 L C -1.651 174.947 176.870 -0.454 0.000 1.189 67 L CA -1.832 52.956 54.840 -0.087 0.000 0.846 67 L CB -0.808 41.223 42.059 -0.047 0.000 1.111 67 L HN -0.198 8.088 8.230 0.094 0.000 0.475 68 P HA 0.095 4.390 4.420 -0.209 0.000 0.275 68 P C -1.362 175.849 177.300 -0.149 0.000 1.266 68 P CA -1.322 61.553 63.100 -0.375 0.000 0.793 68 P CB 1.140 32.568 31.700 -0.455 0.000 1.074 69 L N -2.627 118.640 121.223 0.073 0.000 2.591 69 L HA 0.044 4.477 4.340 0.154 0.000 0.228 69 L C -0.938 175.979 176.870 0.077 0.000 1.133 69 L CA 0.091 54.999 54.840 0.113 0.000 0.880 69 L CB -0.306 41.783 42.059 0.050 0.000 1.033 69 L HN 0.176 8.424 8.230 0.031 0.000 0.450 70 M N -3.843 115.742 119.600 -0.026 0.000 2.415 70 M HA 0.138 4.940 4.480 0.190 -0.208 0.292 70 M C -2.707 173.491 176.300 -0.169 0.000 1.107 70 M CA -0.386 54.946 55.300 0.054 0.000 0.927 70 M CB 2.227 34.980 32.600 0.256 0.000 1.808 70 M HN -0.914 7.199 8.290 -0.197 0.059 0.509 71 W N 1.491 122.702 121.300 -0.147 0.000 2.578 71 W HA 0.314 4.812 4.660 -0.269 0.000 0.353 71 W C -1.759 174.547 176.519 -0.356 0.000 1.088 71 W CA -1.345 55.819 57.345 -0.301 0.000 1.235 71 W CB 3.750 32.988 29.460 -0.371 0.000 1.362 71 W HN 0.273 8.349 8.180 -0.002 0.103 0.592 72 Q N 1.764 121.482 119.800 -0.137 0.000 2.533 72 Q HA 0.235 4.545 4.340 -0.244 -0.117 0.251 72 Q C -0.920 174.867 176.000 -0.355 0.000 0.966 72 Q CA -1.694 53.977 55.803 -0.220 0.000 0.714 72 Q CB 1.520 30.222 28.738 -0.060 0.000 1.284 72 Q HN 0.448 8.590 8.270 -0.052 0.096 0.478 73 L N 8.274 129.062 121.223 -0.725 0.000 2.737 73 L HA -0.175 3.611 4.340 -0.923 0.000 0.275 73 L C -1.537 175.305 176.870 -0.047 0.000 1.179 73 L CA 1.038 55.475 54.840 -0.670 0.000 0.970 73 L CB -0.502 41.178 42.059 -0.632 0.000 1.268 73 L HN 0.917 8.545 8.230 -0.805 0.119 0.485 74 Y N 8.532 128.760 120.300 -0.120 0.000 2.518 74 Y HA 0.400 4.915 4.550 -0.058 0.000 0.332 74 Y C -1.259 174.633 175.900 -0.014 0.000 1.276 74 Y CA -2.242 55.832 58.100 -0.043 0.000 1.418 74 Y CB 0.286 38.747 38.460 0.001 0.000 1.527 74 Y HN 0.721 9.014 8.280 0.202 0.108 0.549 75 P HA -0.017 4.385 4.420 -0.030 0.000 0.274 75 P C -0.125 177.196 177.300 0.034 0.000 1.256 75 P CA -0.374 62.699 63.100 -0.045 0.000 0.795 75 P CB 0.701 32.319 31.700 -0.136 0.000 1.038 76 E N -1.507 118.704 120.200 0.017 0.000 3.957 76 E HA -0.347 4.013 4.350 0.016 0.000 0.188 76 E C -0.816 175.806 176.600 0.036 0.000 1.164 76 E CA 2.197 58.615 56.400 0.029 0.000 2.370 76 E CB -0.540 29.185 29.700 0.043 0.000 1.771 76 E HN 0.458 8.817 8.360 -0.001 0.000 0.420 77 E N -0.180 120.053 120.200 0.055 0.000 2.252 77 E HA -0.058 4.325 4.350 0.054 0.000 0.214 77 E C -2.435 174.190 176.600 0.042 0.000 1.131 77 E CA 0.495 56.922 56.400 0.044 0.000 0.542 77 E CB 0.043 29.754 29.700 0.018 0.000 0.907 77 E HN -0.168 8.211 8.360 0.080 0.030 0.445 78 R N -2.051 118.516 120.500 0.112 0.000 2.752 78 R HA 0.297 4.730 4.340 0.019 -0.082 0.271 78 R C -2.711 173.769 176.300 0.301 0.000 1.026 78 R CA -0.712 55.461 56.100 0.122 0.000 0.901 78 R CB 4.058 34.417 30.300 0.099 0.000 1.243 78 R HN -0.593 7.772 8.270 0.158 0.000 0.463 79 Y N -0.591 119.637 120.300 -0.119 0.000 2.335 79 Y HA 0.258 4.854 4.550 -0.110 -0.111 0.338 79 Y C -1.732 174.120 175.900 -0.080 0.000 0.977 79 Y CA -1.663 56.332 58.100 -0.175 0.000 1.114 79 Y CB 2.632 40.788 38.460 -0.506 0.000 1.182 79 Y HN 1.081 9.334 8.280 0.152 0.118 0.463 80 M N 6.206 125.749 119.600 -0.094 0.000 2.113 80 M HA 0.303 4.748 4.480 -0.058 0.000 0.352 80 M C -1.174 175.114 176.300 -0.019 0.000 1.170 80 M CA -0.879 54.290 55.300 -0.218 0.000 1.053 80 M CB 2.609 34.622 32.600 -0.978 0.000 1.601 80 M HN 0.925 8.996 8.290 -0.172 0.116 0.459 81 D N 7.649 128.134 120.400 0.141 0.000 2.325 81 D HA 0.082 4.922 4.640 0.072 -0.156 0.262 81 D C -0.345 175.963 176.300 0.013 0.000 1.263 81 D CA -0.289 53.764 54.000 0.089 0.000 1.020 81 D CB 0.617 41.492 40.800 0.125 0.000 1.117 81 D HN 0.359 8.872 8.370 0.238 0.000 0.545 82 N N -2.499 116.203 118.700 0.004 0.000 2.171 82 N HA 0.011 4.756 4.740 0.009 0.000 0.212 82 N C -0.073 175.452 175.510 0.025 0.000 1.184 82 N CA 0.036 53.094 53.050 0.013 0.000 0.888 82 N CB 1.271 39.767 38.487 0.016 0.000 1.038 82 N HN 0.041 8.407 8.380 -0.022 0.000 0.517 83 N N -0.556 118.169 118.700 0.043 0.000 2.197 83 N HA -0.026 4.738 4.740 0.041 0.000 0.184 83 N C -0.360 175.184 175.510 0.057 0.000 1.030 83 N CA 1.271 54.354 53.050 0.054 0.000 0.851 83 N CB 0.751 39.285 38.487 0.079 0.000 1.003 83 N HN 0.022 8.644 8.380 0.052 -0.211 0.430 84 S N -2.807 112.938 115.700 0.074 0.000 4.703 84 S HA -0.123 4.373 4.470 0.042 0.000 0.036 84 S C -1.906 172.740 174.600 0.076 0.000 0.861 84 S CA 0.460 58.695 58.200 0.059 0.000 0.893 84 S CB -0.580 62.648 63.200 0.046 0.000 0.334 84 S HN -0.505 8.383 8.310 0.102 -0.517 0.804 85 R N -0.384 120.189 120.500 0.123 0.000 2.764 85 R HA 0.266 4.654 4.340 0.078 0.000 0.270 85 R C -3.000 173.428 176.300 0.213 0.000 1.014 85 R CA -0.887 55.302 56.100 0.149 0.000 0.904 85 R CB 4.084 34.496 30.300 0.187 0.000 1.236 85 R HN 0.323 9.324 8.270 0.141 -0.646 0.466 86 L N 1.204 122.521 121.223 0.157 0.000 2.343 86 L HA 0.441 5.033 4.340 0.229 -0.114 0.278 86 L C -2.141 174.853 176.870 0.207 0.000 0.996 86 L CA -1.197 53.747 54.840 0.173 0.000 0.831 86 L CB 2.936 45.016 42.059 0.035 0.000 1.232 86 L HN 0.514 8.785 8.230 0.069 0.000 0.413 87 W N 5.319 126.613 121.300 -0.009 0.000 2.365 87 W HA 0.343 5.110 4.660 -0.059 -0.142 0.316 87 W C -1.333 175.092 176.519 -0.157 0.000 1.164 87 W CA -2.238 55.055 57.345 -0.086 0.000 1.204 87 W CB 0.777 30.148 29.460 -0.147 0.000 1.213 87 W HN 1.320 9.779 8.180 0.620 0.093 0.539 88 Q N 2.506 122.296 119.800 -0.016 0.000 2.278 88 Q HA 0.309 4.623 4.340 -0.044 0.000 0.257 88 Q C -0.432 175.471 176.000 -0.161 0.000 0.928 88 Q CA -1.311 54.441 55.803 -0.085 0.000 0.932 88 Q CB 2.139 30.805 28.738 -0.120 0.000 1.221 88 Q HN 1.404 9.498 8.270 -0.077 0.130 0.434 89 I N 8.861 129.312 120.570 -0.199 0.000 2.577 89 I HA -0.196 3.895 4.170 -0.418 -0.172 0.299 89 I C 0.243 176.254 176.117 -0.176 0.000 1.157 89 I CA 0.934 62.060 61.300 -0.290 0.000 1.418 89 I CB -2.787 35.019 38.000 -0.323 0.000 1.467 89 I HN 0.124 8.248 8.210 -0.143 0.000 0.624 90 Q N 7.689 127.377 119.800 -0.187 0.000 2.077 90 Q HA -0.254 4.028 4.340 -0.097 0.000 0.206 90 Q C -0.422 175.579 176.000 0.001 0.000 0.989 90 Q CA 2.117 57.852 55.803 -0.112 0.000 0.853 90 Q CB 0.698 29.358 28.738 -0.131 0.000 0.907 90 Q HN 0.182 8.232 8.270 -0.235 0.080 0.418 91 H N -6.844 112.181 119.070 -0.075 0.000 3.114 91 H HA 0.194 4.735 4.556 -0.024 0.000 0.325 91 H C -2.979 172.362 175.328 0.022 0.000 1.206 91 H CA -0.833 55.197 56.048 -0.029 0.000 1.316 91 H CB 1.605 31.352 29.762 -0.024 0.000 1.981 91 H HN -0.921 7.224 8.280 -0.226 0.000 0.527 92 H N 7.279 126.467 119.070 0.196 0.000 3.013 92 H HA 0.563 5.384 4.556 0.126 -0.190 0.326 92 H C -1.697 173.727 175.328 0.160 0.000 0.973 92 H CA -1.474 54.650 56.048 0.127 0.000 1.369 92 H CB 1.434 31.177 29.762 -0.031 0.000 1.598 92 H HN 0.204 8.654 8.280 0.283 0.000 0.518 93 L N 1.302 122.451 121.223 -0.124 0.000 2.656 93 L HA 0.583 4.738 4.340 -0.309 0.000 0.252 93 L C -2.369 174.407 176.870 -0.156 0.000 1.129 93 L CA -1.470 53.253 54.840 -0.195 0.000 0.962 93 L CB 2.684 44.680 42.059 -0.105 0.000 1.565 93 L HN -0.105 8.170 8.230 0.075 0.000 0.389 94 M N -0.081 119.453 119.600 -0.109 0.000 2.327 94 M HA 0.646 5.269 4.480 -0.054 -0.175 0.298 94 M C -1.735 174.535 176.300 -0.049 0.000 1.065 94 M CA -0.338 54.919 55.300 -0.072 0.000 0.916 94 M CB 2.318 34.870 32.600 -0.079 0.000 1.630 94 M HN -0.188 8.038 8.290 -0.107 0.000 0.442 95 V N 5.014 124.908 119.914 -0.033 0.000 2.841 95 V HA 0.412 4.512 4.120 -0.034 0.000 0.310 95 V C -0.489 175.588 176.094 -0.028 0.000 1.090 95 V CA -1.074 61.209 62.300 -0.027 0.000 0.930 95 V CB 3.423 35.239 31.823 -0.013 0.000 1.014 95 V HN 1.128 9.180 8.190 -0.029 0.121 0.425 96 R N 5.634 126.118 120.500 -0.028 0.000 3.502 96 R HA -0.306 4.019 4.340 -0.025 0.000 0.266 96 R C -0.519 175.760 176.300 -0.036 0.000 1.077 96 R CA 0.665 56.749 56.100 -0.027 0.000 0.718 96 R CB -1.651 28.636 30.300 -0.021 0.000 1.120 96 R HN 0.934 9.187 8.270 -0.027 0.000 0.457 97 G N -5.154 103.621 108.800 -0.042 0.000 2.198 97 G HA2 -0.370 3.559 3.960 -0.051 0.000 0.260 97 G HA3 -0.370 3.561 3.960 -0.047 0.000 0.260 97 G C -1.189 173.669 174.900 -0.070 0.000 1.025 97 G CA 0.040 45.109 45.100 -0.051 0.000 0.769 97 G HN -0.025 8.237 8.290 -0.040 0.004 0.507 98 V N -0.304 119.568 119.914 -0.070 0.000 2.588 98 V HA 0.132 4.168 4.120 -0.140 0.000 0.304 98 V C -1.651 174.391 176.094 -0.086 0.000 1.042 98 V CA -1.537 60.704 62.300 -0.099 0.000 0.877 98 V CB 3.708 35.484 31.823 -0.077 0.000 0.996 98 V HN 0.007 7.986 8.190 -0.054 0.179 0.425 99 Q N 7.144 126.856 119.800 -0.146 0.000 2.349 99 Q HA 0.177 4.677 4.340 -0.018 -0.170 0.254 99 Q C -1.177 174.879 176.000 0.094 0.000 0.980 99 Q CA -0.463 55.317 55.803 -0.039 0.000 0.924 99 Q CB 0.961 29.714 28.738 0.026 0.000 1.209 99 Q HN 0.582 8.692 8.270 -0.265 0.000 0.445 100 E N 7.276 127.582 120.200 0.177 0.000 2.073 100 E HA 0.440 5.096 4.350 0.250 -0.155 0.269 100 E C -1.922 174.831 176.600 0.254 0.000 0.917 100 E CA -1.311 55.228 56.400 0.232 0.000 0.757 100 E CB 2.055 31.869 29.700 0.190 0.000 1.111 100 E HN 0.267 8.700 8.360 0.121 0.000 0.410 101 L N 7.639 129.037 121.223 0.290 0.000 2.272 101 L HA 0.451 4.983 4.340 0.075 -0.147 0.289 101 L C -2.261 174.452 176.870 -0.262 0.000 1.032 101 L CA -1.349 53.500 54.840 0.016 0.000 0.810 101 L CB 2.726 44.677 42.059 -0.181 0.000 1.205 101 L HN 1.365 9.745 8.230 0.450 0.120 0.422 102 L N 5.538 126.495 121.223 -0.442 0.000 2.264 102 L HA 0.250 4.408 4.340 -0.303 0.000 0.289 102 L C -1.550 175.087 176.870 -0.387 0.000 1.044 102 L CA -0.911 53.676 54.840 -0.421 0.000 0.807 102 L CB 0.345 42.061 42.059 -0.572 0.000 1.192 102 L HN 1.144 8.968 8.230 -0.482 0.117 0.425 103 L N 3.791 124.826 121.223 -0.313 0.000 2.322 103 L HA 0.327 4.569 4.340 -0.364 -0.120 0.281 103 L C -1.402 175.486 176.870 0.030 0.000 1.014 103 L CA -1.035 53.645 54.840 -0.266 0.000 0.815 103 L CB 2.873 44.565 42.059 -0.611 0.000 1.247 103 L HN -0.049 7.942 8.230 -0.218 0.108 0.421 104 K N 4.638 125.017 120.400 -0.036 0.000 2.358 104 K HA 0.839 5.326 4.320 -0.116 -0.237 0.260 104 K C -2.013 174.414 176.600 -0.287 0.000 0.956 104 K CA -1.873 54.323 56.287 -0.152 0.000 0.834 104 K CB 2.917 35.267 32.500 -0.250 0.000 1.102 104 K HN 0.856 8.926 8.250 -0.092 0.125 0.431 105 L N 6.974 127.842 121.223 -0.591 0.000 2.309 105 L HA 0.337 4.191 4.340 -0.810 0.000 0.282 105 L C -2.269 174.357 176.870 -0.407 0.000 1.036 105 L CA -1.303 52.993 54.840 -0.907 0.000 0.806 105 L CB 2.776 43.660 42.059 -1.960 0.000 1.220 105 L HN 0.506 8.308 8.230 -0.527 0.111 0.429 106 L N 1.044 122.105 121.223 -0.270 0.000 2.309 106 L HA 0.704 5.141 4.340 0.162 0.000 0.261 106 L C -1.649 175.205 176.870 -0.026 0.000 1.021 106 L CA -3.054 51.772 54.840 -0.024 0.000 0.823 106 L CB 0.191 42.240 42.059 -0.016 0.000 1.366 106 L HN -0.228 7.822 8.230 -0.299 0.000 0.423 107 P HA -0.041 4.371 4.420 -0.012 0.000 0.241 107 P C -1.123 176.186 177.300 0.014 0.000 1.760 107 P CA -0.502 62.603 63.100 0.009 0.000 1.081 107 P CB -1.678 30.025 31.700 0.006 0.000 1.975 108 D N 2.351 122.753 120.400 0.004 0.000 3.666 108 D HA -0.428 4.219 4.640 0.011 0.000 0.220 108 D C -1.161 175.153 176.300 0.023 0.000 1.105 108 D CA 0.800 54.808 54.000 0.014 0.000 1.111 108 D CB 0.369 41.180 40.800 0.017 0.000 0.790 108 D HN -0.196 8.130 8.370 -0.014 0.036 0.389 109 D N -0.607 119.808 120.400 0.024 0.000 2.793 109 D HA -0.341 4.324 4.640 0.041 0.000 0.230 109 D C 0.392 176.712 176.300 0.033 0.000 1.139 109 D CA 0.765 54.784 54.000 0.031 0.000 0.838 109 D CB 0.128 40.944 40.800 0.026 0.000 1.149 109 D HN 0.015 8.394 8.370 0.015 0.000 0.526 110 R N 2.072 122.593 120.500 0.035 0.000 2.474 110 R HA -0.308 4.049 4.340 0.028 0.000 0.290 110 R C 0.539 176.859 176.300 0.034 0.000 0.918 110 R CA 1.177 57.297 56.100 0.032 0.000 1.130 110 R CB -0.062 30.258 30.300 0.033 0.000 0.881 110 R HN 0.140 8.434 8.270 0.039 0.000 0.416 111 S N 3.657 119.376 115.700 0.030 0.000 2.563 111 S HA -0.112 4.377 4.470 0.031 0.000 0.294 111 S C -1.097 173.522 174.600 0.033 0.000 1.279 111 S CA -0.873 57.345 58.200 0.030 0.000 1.069 111 S CB 0.688 63.903 63.200 0.025 0.000 0.828 111 S HN 0.116 8.443 8.310 0.027 0.000 0.497 112 P HA 0.191 4.640 4.420 0.048 0.000 0.279 112 P C -1.439 175.869 177.300 0.014 0.000 1.239 112 P CA -0.294 62.825 63.100 0.031 0.000 0.789 112 P CB 0.525 32.239 31.700 0.023 0.000 0.933 113 G N 0.525 109.335 108.800 0.017 0.000 2.617 113 G HA2 0.157 4.107 3.960 -0.016 0.000 0.306 113 G HA3 0.157 4.129 3.960 0.021 0.000 0.306 113 G C -1.308 173.544 174.900 -0.080 0.000 1.360 113 G CA -0.715 44.381 45.100 -0.006 0.000 0.983 113 G HN 0.067 8.388 8.290 0.052 0.000 0.496 114 I N 2.778 123.284 120.570 -0.108 0.000 2.705 114 I HA -0.176 3.787 4.170 -0.345 0.000 0.291 114 I C -0.950 175.086 176.117 -0.134 0.000 1.146 114 I CA 0.443 61.628 61.300 -0.191 0.000 1.383 114 I CB -0.048 37.886 38.000 -0.111 0.000 1.454 114 I HN 0.306 8.476 8.210 -0.067 0.000 0.581 115 H N 7.099 126.173 119.070 0.006 0.000 2.782 115 H HA 0.182 4.742 4.556 0.005 0.000 0.285 115 H C -0.393 174.938 175.328 0.005 0.000 1.093 115 H CA -1.280 54.771 56.048 0.005 0.000 1.410 115 H CB 0.267 30.033 29.762 0.006 0.000 1.439 115 H HN 0.049 7.698 8.280 -1.052 0.000 0.469 116 R N 5.771 126.341 120.500 0.116 0.000 2.080 116 R HA -0.331 4.042 4.340 0.055 0.000 0.362 116 R C -1.276 175.048 176.300 0.040 0.000 1.156 116 R CA 0.714 56.861 56.100 0.079 0.000 0.964 116 R CB -1.169 29.192 30.300 0.103 0.000 2.865 116 R HN 0.458 8.783 8.270 0.092 0.000 0.490 117 D N 0.000 120.410 120.400 0.016 0.000 6.856 117 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 117 D CA 0.000 54.000 54.000 0.000 0.000 0.868 117 D CB 0.000 40.804 40.800 0.007 0.000 0.688 117 D HN 0.000 8.381 8.370 0.018 0.000 0.683