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 2f1e_1_A DATA FIRST_RESID 6 DATA SEQUENCE RYRVEVEVSP RFLAHQSTPD EGRYAFAYSI RIQNAGAVPA RLVARHWQIT DATA SEQUENCE DGNGRTEQVD GEGVVGEQPW LRPGEAFHYT SGVLLETEQG QMQGHYDMVA DATA SEQUENCE DDGTEFIAPI AAFVLS 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 6 R HA 0.000 4.101 4.340 -0.398 0.000 0.208 6 R C 0.000 175.834 176.300 -0.776 0.000 0.893 6 R CA 0.000 55.738 56.100 -0.604 0.000 0.921 6 R CB 0.000 29.798 30.300 -0.837 0.000 0.687 7 Y N -0.030 120.111 120.300 -0.266 0.000 2.345 7 Y HA 0.270 4.505 4.550 -0.524 0.000 0.331 7 Y C -0.661 175.036 175.900 -0.338 0.000 0.959 7 Y CA -1.319 56.491 58.100 -0.483 0.000 1.204 7 Y CB 0.590 38.611 38.460 -0.733 0.000 1.135 7 Y HN -0.184 7.876 8.280 -0.366 0.000 0.477 8 R N 2.735 123.173 120.500 -0.103 0.000 2.535 8 R HA 0.288 4.630 4.340 0.004 0.000 0.274 8 R C -2.875 173.454 176.300 0.048 0.000 1.090 8 R CA -0.773 55.317 56.100 -0.017 0.000 0.930 8 R CB 3.748 34.032 30.300 -0.027 0.000 1.223 8 R HN 0.333 8.539 8.270 -0.108 0.000 0.441 9 V N 3.589 123.567 119.914 0.107 0.000 2.653 9 V HA 0.385 4.716 4.120 0.111 -0.145 0.298 9 V C -1.866 174.310 176.094 0.137 0.000 1.097 9 V CA -0.702 61.682 62.300 0.141 0.000 0.908 9 V CB 2.090 34.050 31.823 0.228 0.000 1.024 9 V HN 0.183 8.437 8.190 0.107 0.000 0.435 10 E N 8.166 128.436 120.200 0.117 0.000 2.151 10 E HA 0.317 4.738 4.350 0.119 0.000 0.275 10 E C -2.039 174.646 176.600 0.142 0.000 0.936 10 E CA -1.771 54.699 56.400 0.117 0.000 0.777 10 E CB 2.622 32.374 29.700 0.086 0.000 1.108 10 E HN -0.121 8.300 8.360 0.103 0.000 0.401 11 V N 5.782 125.798 119.914 0.170 0.000 2.555 11 V HA 0.685 5.148 4.120 0.198 -0.225 0.302 11 V C -1.301 174.903 176.094 0.183 0.000 1.038 11 V CA -1.789 60.638 62.300 0.212 0.000 0.887 11 V CB 2.629 34.647 31.823 0.325 0.000 0.991 11 V HN 0.354 8.641 8.190 0.162 0.000 0.434 12 E N 6.631 126.927 120.200 0.159 0.000 2.222 12 E HA 0.422 4.845 4.350 0.122 0.000 0.267 12 E C -2.170 174.489 176.600 0.098 0.000 0.884 12 E CA -1.702 54.768 56.400 0.115 0.000 0.764 12 E CB 3.000 32.745 29.700 0.075 0.000 1.169 12 E HN 0.278 8.625 8.360 0.157 0.107 0.413 13 V N 4.130 124.078 119.914 0.055 0.000 2.656 13 V HA 0.731 5.114 4.120 0.007 -0.258 0.307 13 V C -0.412 175.575 176.094 -0.179 0.000 1.051 13 V CA -2.032 60.246 62.300 -0.036 0.000 0.893 13 V CB 2.535 34.343 31.823 -0.026 0.000 0.999 13 V HN 0.284 8.510 8.190 0.060 0.000 0.426 14 S N 6.007 121.622 115.700 -0.143 0.000 2.733 14 S HA 0.513 4.891 4.470 -0.154 0.000 0.307 14 S C -2.018 172.523 174.600 -0.098 0.000 1.127 14 S CA -2.801 55.322 58.200 -0.127 0.000 1.097 14 S CB 0.635 63.800 63.200 -0.058 0.000 1.003 14 S HN 0.099 8.353 8.310 -0.093 0.000 0.477 15 P HA 0.583 5.243 4.420 0.093 -0.185 0.278 15 P C -0.871 176.509 177.300 0.133 0.000 1.266 15 P CA -0.935 62.185 63.100 0.034 0.000 0.807 15 P CB 1.357 33.076 31.700 0.032 0.000 1.094 16 R N -2.788 117.844 120.500 0.220 0.000 2.536 16 R HA 0.240 4.717 4.340 0.230 0.000 0.269 16 R C -1.666 174.765 176.300 0.218 0.000 1.113 16 R CA -0.982 55.242 56.100 0.207 0.000 0.948 16 R CB 1.357 31.718 30.300 0.101 0.000 1.237 16 R HN -0.303 8.125 8.270 0.264 0.000 0.441 17 F N 4.682 124.671 119.950 0.065 0.000 2.572 17 F HA -0.108 4.049 4.527 -0.617 0.000 0.370 17 F C -0.846 174.845 175.800 -0.181 0.000 1.103 17 F CA 1.133 59.011 58.000 -0.203 0.000 1.286 17 F CB 0.882 39.833 39.000 -0.081 0.000 1.105 17 F HN 0.408 8.951 8.300 0.405 0.000 0.583 18 L N 8.625 129.202 121.223 -1.076 0.000 2.506 18 L HA 0.213 4.353 4.340 -0.333 0.000 0.247 18 L C -0.710 175.679 176.870 -0.801 0.000 1.141 18 L CA -1.066 53.386 54.840 -0.647 0.000 0.973 18 L CB -1.162 40.639 42.059 -0.430 0.000 1.319 18 L HN 0.047 7.317 8.230 -1.600 0.000 0.455 19 A N 2.694 125.176 122.820 -0.563 0.000 1.930 19 A HA -0.220 3.953 4.320 -0.244 0.000 0.217 19 A C 1.463 179.006 177.584 -0.070 0.000 1.175 19 A CA 2.567 54.503 52.037 -0.168 0.000 0.627 19 A CB 0.019 19.184 19.000 0.274 0.000 0.815 19 A HN 0.119 8.095 8.150 -0.289 0.000 0.443 20 H N -2.205 116.787 119.070 -0.129 0.000 2.457 20 H HA -0.138 4.381 4.556 -0.060 0.000 0.294 20 H C 0.691 175.951 175.328 -0.114 0.000 1.064 20 H CA 1.924 57.918 56.048 -0.090 0.000 1.330 20 H CB -0.087 29.634 29.762 -0.068 0.000 1.395 20 H HN 0.202 8.518 8.280 0.059 0.000 0.541 21 Q N -1.806 117.874 119.800 -0.199 0.000 2.182 21 Q HA 0.168 4.341 4.340 -0.278 0.000 0.270 21 Q C -1.437 174.423 176.000 -0.235 0.000 0.861 21 Q CA -0.589 55.075 55.803 -0.231 0.000 1.098 21 Q CB 0.462 29.108 28.738 -0.153 0.000 1.188 21 Q HN -0.028 8.012 8.270 -0.169 0.129 0.464 22 S N -1.112 114.432 115.700 -0.261 0.000 2.537 22 S HA 0.445 4.784 4.470 -0.219 0.000 0.270 22 S C -1.434 173.035 174.600 -0.219 0.000 1.142 22 S CA -0.721 57.319 58.200 -0.267 0.000 0.870 22 S CB 2.338 65.286 63.200 -0.420 0.000 1.112 22 S HN -0.672 7.427 8.310 -0.248 0.062 0.466 23 T N 2.076 116.500 114.554 -0.216 0.000 3.060 23 T HA 0.532 4.796 4.350 -0.143 0.000 0.367 23 T C -0.783 173.726 174.700 -0.319 0.000 1.229 23 T CA -3.328 58.657 62.100 -0.192 0.000 1.104 23 T CB 1.064 69.846 68.868 -0.143 0.000 1.083 23 T HN -0.040 8.067 8.240 -0.222 0.000 0.524 24 P HA -0.080 3.303 4.420 -1.728 0.000 0.223 24 P C 0.948 178.031 177.300 -0.361 0.000 1.151 24 P CA 1.562 64.209 63.100 -0.755 0.000 0.787 24 P CB 0.149 31.718 31.700 -0.218 0.000 0.788 25 D N -1.855 118.451 120.400 -0.156 0.000 2.263 25 D HA -0.156 4.480 4.640 -0.008 0.000 0.208 25 D C 0.261 176.526 176.300 -0.059 0.000 0.971 25 D CA 2.136 56.102 54.000 -0.057 0.000 0.867 25 D CB -0.319 40.460 40.800 -0.035 0.000 0.929 25 D HN 0.278 8.531 8.370 -0.138 0.034 0.492 26 E N -2.300 117.835 120.200 -0.108 0.000 2.496 26 E HA 0.193 4.526 4.350 -0.029 0.000 0.200 26 E C -0.659 175.907 176.600 -0.057 0.000 1.016 26 E CA -0.899 55.462 56.400 -0.064 0.000 0.962 26 E CB 0.157 29.816 29.700 -0.068 0.000 1.071 26 E HN -0.806 7.422 8.360 -0.166 0.033 0.457 27 G N -0.621 108.136 108.800 -0.073 0.000 2.198 27 G HA2 -0.462 3.697 3.960 0.331 0.000 0.260 27 G HA3 -0.462 3.575 3.960 0.127 0.000 0.260 27 G C -0.995 173.904 174.900 -0.001 0.000 1.025 27 G CA 0.635 45.785 45.100 0.083 0.000 0.769 27 G HN -0.292 7.758 8.290 -0.119 0.169 0.507 28 R N -1.122 119.198 120.500 -0.301 0.000 2.363 28 R HA 0.327 4.670 4.340 0.004 0.000 0.297 28 R C -1.940 174.158 176.300 -0.338 0.000 1.208 28 R CA -1.244 54.748 56.100 -0.181 0.000 1.121 28 R CB 0.694 30.907 30.300 -0.146 0.000 1.124 28 R HN -0.756 7.206 8.270 -0.473 0.023 0.561 29 Y N 2.448 122.798 120.300 0.084 0.000 2.330 29 Y HA 0.142 4.689 4.550 -0.005 0.000 0.336 29 Y C -1.866 174.048 175.900 0.024 0.000 1.036 29 Y CA -1.566 56.588 58.100 0.091 0.000 1.125 29 Y CB 2.886 41.559 38.460 0.355 0.000 1.194 29 Y HN -0.197 8.340 8.280 0.428 0.000 0.469 30 A N 3.198 125.919 122.820 -0.165 0.000 2.304 30 A HA 0.349 4.716 4.320 0.077 0.000 0.314 30 A C -2.510 174.840 177.584 -0.389 0.000 1.187 30 A CA -1.269 50.680 52.037 -0.147 0.000 0.810 30 A CB 2.212 21.092 19.000 -0.199 0.000 1.183 30 A HN 0.596 8.505 8.150 -0.402 0.000 0.487 31 F N 3.365 123.325 119.950 0.016 0.000 2.482 31 F HA 0.378 4.911 4.527 0.011 0.000 0.331 31 F C -1.713 174.136 175.800 0.083 0.000 1.115 31 F CA -1.380 56.651 58.000 0.050 0.000 0.955 31 F CB 4.226 43.293 39.000 0.111 0.000 1.136 31 F HN -0.254 8.272 8.300 0.377 0.000 0.452 32 A N 3.129 126.069 122.820 0.200 0.000 2.318 32 A HA 0.486 4.916 4.320 0.183 0.000 0.324 32 A C -2.298 175.397 177.584 0.185 0.000 1.170 32 A CA -1.768 50.360 52.037 0.151 0.000 0.810 32 A CB 2.555 21.568 19.000 0.022 0.000 1.198 32 A HN 0.090 8.324 8.150 0.140 0.000 0.484 33 Y N -0.339 119.938 120.300 -0.039 0.000 2.462 33 Y HA 0.553 5.204 4.550 -0.114 -0.170 0.346 33 Y C -1.762 174.056 175.900 -0.137 0.000 0.976 33 Y CA -3.105 54.924 58.100 -0.118 0.000 1.044 33 Y CB 2.395 40.736 38.460 -0.199 0.000 1.230 33 Y HN -0.343 7.977 8.280 0.067 0.000 0.455 34 S N 2.065 117.644 115.700 -0.202 0.000 2.489 34 S HA 0.398 4.606 4.470 -0.437 0.000 0.291 34 S C -1.426 173.030 174.600 -0.240 0.000 1.151 34 S CA -0.450 57.572 58.200 -0.295 0.000 1.082 34 S CB 1.975 65.070 63.200 -0.175 0.000 1.019 34 S HN -0.225 8.034 8.310 -0.085 0.000 0.492 35 I N 3.179 123.492 120.570 -0.429 0.000 2.377 35 I HA 0.266 4.441 4.170 0.009 0.000 0.293 35 I C -1.317 174.737 176.117 -0.105 0.000 0.987 35 I CA -2.127 59.021 61.300 -0.252 0.000 1.185 35 I CB 0.621 38.211 38.000 -0.684 0.000 1.341 35 I HN 0.389 8.192 8.210 -0.679 0.000 0.455 36 R N 6.175 126.711 120.500 0.061 0.000 2.352 36 R HA 0.385 4.799 4.340 0.124 0.000 0.304 36 R C -1.003 175.403 176.300 0.176 0.000 1.104 36 R CA -1.226 54.940 56.100 0.110 0.000 0.991 36 R CB 1.192 31.530 30.300 0.063 0.000 1.140 36 R HN 0.498 8.831 8.270 0.104 0.000 0.540 37 I N 5.202 125.912 120.570 0.233 0.000 2.312 37 I HA 0.044 4.340 4.170 0.210 0.000 0.291 37 I C -2.030 174.197 176.117 0.183 0.000 1.031 37 I CA 0.047 61.480 61.300 0.222 0.000 1.293 37 I CB 0.460 38.612 38.000 0.253 0.000 1.403 37 I HN 1.016 9.393 8.210 0.278 0.000 0.484 38 Q N 8.541 128.428 119.800 0.145 0.000 2.333 38 Q HA 0.378 4.907 4.340 0.116 -0.120 0.267 38 Q C -1.991 174.064 176.000 0.093 0.000 1.012 38 Q CA -1.532 54.338 55.803 0.112 0.000 0.824 38 Q CB 4.110 32.904 28.738 0.093 0.000 1.290 38 Q HN 0.312 8.671 8.270 0.148 0.000 0.449 39 N N 5.325 124.067 118.700 0.070 0.000 2.414 39 N HA 0.110 4.888 4.740 0.064 0.000 0.256 39 N C -1.323 174.204 175.510 0.028 0.000 1.029 39 N CA -0.364 52.714 53.050 0.046 0.000 0.948 39 N CB 1.347 39.841 38.487 0.010 0.000 1.102 39 N HN 0.272 8.694 8.380 0.071 0.000 0.496 40 A N 6.250 129.086 122.820 0.026 0.000 2.538 40 A HA 0.391 4.713 4.320 0.004 0.000 0.269 40 A C -0.770 176.798 177.584 -0.025 0.000 1.231 40 A CA -1.019 51.021 52.037 0.006 0.000 0.948 40 A CB 1.050 20.061 19.000 0.018 0.000 1.110 40 A HN 0.651 8.731 8.150 0.041 0.095 0.529 41 G N -1.702 107.074 108.800 -0.039 0.000 2.588 41 G HA2 0.146 4.047 3.960 -0.115 0.000 0.281 41 G HA3 0.146 4.118 3.960 -0.105 -0.075 0.281 41 G C -1.385 173.448 174.900 -0.112 0.000 1.236 41 G CA -0.970 44.071 45.100 -0.097 0.000 0.969 41 G HN -0.196 8.326 8.290 -0.019 -0.244 0.504 42 A N -0.803 121.912 122.820 -0.175 0.000 1.943 42 A HA 0.153 4.412 4.320 -0.101 0.000 0.213 42 A C 0.333 177.845 177.584 -0.120 0.000 1.181 42 A CA 0.881 52.832 52.037 -0.144 0.000 0.653 42 A CB 0.681 19.568 19.000 -0.188 0.000 0.833 42 A HN -0.007 7.833 8.150 -0.258 0.155 0.451 43 V N 0.577 120.403 119.914 -0.146 0.000 2.539 43 V HA 0.289 4.381 4.120 -0.046 0.000 0.292 43 V C -2.059 173.984 176.094 -0.084 0.000 1.045 43 V CA -3.098 59.160 62.300 -0.070 0.000 0.945 43 V CB 0.885 32.690 31.823 -0.030 0.000 0.993 43 V HN -0.739 7.313 8.190 -0.229 0.000 0.464 44 P HA -0.115 4.077 4.420 -0.380 0.000 0.265 44 P C -1.950 175.073 177.300 -0.462 0.000 1.187 44 P CA 0.388 63.209 63.100 -0.464 0.000 0.766 44 P CB 0.261 31.407 31.700 -0.923 0.000 0.820 45 A N -0.119 122.415 122.820 -0.477 0.000 2.498 45 A HA 0.725 5.106 4.320 -0.148 -0.150 0.298 45 A C -2.422 174.943 177.584 -0.365 0.000 1.075 45 A CA -1.638 50.264 52.037 -0.225 0.000 0.714 45 A CB 4.047 23.170 19.000 0.204 0.000 1.299 45 A HN 0.225 8.080 8.150 -0.491 0.000 0.407 46 R N -1.745 118.610 120.500 -0.242 0.000 2.854 46 R HA 0.697 5.019 4.340 -0.201 -0.102 0.271 46 R C -1.928 174.279 176.300 -0.156 0.000 0.994 46 R CA -2.188 53.806 56.100 -0.177 0.000 0.945 46 R CB 3.569 33.868 30.300 -0.002 0.000 1.194 46 R HN 0.040 8.221 8.270 -0.147 0.000 0.476 47 L N 1.927 123.044 121.223 -0.176 0.000 2.257 47 L HA 0.410 4.776 4.340 -0.198 -0.146 0.290 47 L C -1.309 175.464 176.870 -0.161 0.000 1.044 47 L CA -0.738 53.985 54.840 -0.197 0.000 0.810 47 L CB 1.447 43.344 42.059 -0.270 0.000 1.193 47 L HN -0.244 7.870 8.230 -0.193 0.000 0.425 48 V N 6.639 126.474 119.914 -0.132 0.000 3.125 48 V HA -0.038 4.030 4.120 -0.086 0.000 0.249 48 V C -1.159 174.893 176.094 -0.071 0.000 1.113 48 V CA 0.832 63.077 62.300 -0.092 0.000 1.106 48 V CB 1.181 32.956 31.823 -0.080 0.000 0.768 48 V HN 0.137 8.235 8.190 -0.152 0.000 0.468 49 A N -4.558 118.228 122.820 -0.057 0.000 2.527 49 A HA 0.468 4.858 4.320 -0.012 -0.078 0.293 49 A C -2.460 175.152 177.584 0.047 0.000 1.117 49 A CA -1.589 50.440 52.037 -0.012 0.000 0.723 49 A CB 3.580 22.571 19.000 -0.016 0.000 1.313 49 A HN -0.657 7.449 8.150 -0.073 0.000 0.411 50 R N -1.549 118.996 120.500 0.076 0.000 2.651 50 R HA 0.517 4.943 4.340 0.143 0.000 0.278 50 R C -2.041 174.268 176.300 0.015 0.000 1.010 50 R CA -0.995 55.179 56.100 0.125 0.000 0.896 50 R CB 3.222 33.714 30.300 0.320 0.000 1.211 50 R HN -0.019 8.283 8.270 0.054 0.000 0.456 51 H N 5.038 123.828 119.070 -0.468 0.000 3.108 51 H HA 0.775 5.508 4.556 -0.133 -0.257 0.329 51 H C -2.097 172.868 175.328 -0.606 0.000 0.978 51 H CA -1.611 54.181 56.048 -0.427 0.000 1.413 51 H CB 3.536 33.038 29.762 -0.433 0.000 1.670 51 H HN -0.132 7.779 8.280 -0.615 0.000 0.512 52 W N 5.395 126.606 121.300 -0.149 0.000 2.417 52 W HA 0.135 4.603 4.660 -0.320 0.000 0.317 52 W C -1.767 174.597 176.519 -0.259 0.000 1.121 52 W CA -0.344 56.860 57.345 -0.235 0.000 1.208 52 W CB 2.243 31.652 29.460 -0.085 0.000 1.253 52 W HN 0.303 8.696 8.180 0.355 0.000 0.533 53 Q N 2.975 122.763 119.800 -0.020 0.000 2.626 53 Q HA 0.322 4.636 4.340 -0.043 0.000 0.239 53 Q C -0.609 175.389 176.000 -0.002 0.000 1.101 53 Q CA -1.098 54.671 55.803 -0.057 0.000 0.918 53 Q CB 0.320 28.974 28.738 -0.140 0.000 1.151 53 Q HN 0.482 8.753 8.270 0.002 0.000 0.531 54 I N 0.485 121.065 120.570 0.016 0.000 2.416 54 I HA 0.192 4.306 4.170 -0.093 0.000 0.288 54 I C -1.779 174.299 176.117 -0.065 0.000 1.051 54 I CA -0.442 60.825 61.300 -0.054 0.000 1.375 54 I CB 0.595 38.553 38.000 -0.069 0.000 1.407 54 I HN -0.392 7.848 8.210 0.051 0.000 0.516 55 T N 9.491 123.986 114.554 -0.099 0.000 2.812 55 T HA 0.472 4.941 4.350 -0.061 -0.155 0.282 55 T C -1.550 173.088 174.700 -0.105 0.000 0.990 55 T CA -0.093 61.957 62.100 -0.084 0.000 0.960 55 T CB 1.915 70.735 68.868 -0.080 0.000 0.948 55 T HN 0.172 8.330 8.240 -0.136 0.000 0.438 56 D N 5.514 125.863 120.400 -0.084 0.000 2.432 56 D HA 0.191 4.757 4.640 -0.122 0.000 0.258 56 D C 1.296 177.545 176.300 -0.084 0.000 1.146 56 D CA -1.178 52.765 54.000 -0.094 0.000 1.015 56 D CB 3.077 43.834 40.800 -0.072 0.000 1.107 56 D HN 0.014 8.345 8.370 -0.064 0.000 0.529 57 G N -0.711 108.035 108.800 -0.089 0.000 2.586 57 G HA2 -0.267 3.648 3.960 -0.074 0.000 0.215 57 G HA3 -0.267 3.647 3.960 -0.077 0.000 0.215 57 G C 0.250 175.117 174.900 -0.054 0.000 1.128 57 G CA 1.865 46.921 45.100 -0.074 0.000 0.774 57 G HN 0.658 8.886 8.290 -0.103 0.000 0.543 58 N N -0.553 118.119 118.700 -0.047 0.000 2.230 58 N HA 0.045 4.767 4.740 -0.030 0.000 0.202 58 N C 0.793 176.286 175.510 -0.029 0.000 1.119 58 N CA -1.153 51.877 53.050 -0.033 0.000 0.851 58 N CB -0.101 38.370 38.487 -0.026 0.000 0.990 58 N HN -0.572 7.821 8.380 -0.052 -0.044 0.497 59 G N 0.474 109.252 108.800 -0.036 0.000 2.336 59 G HA2 -0.508 3.431 3.960 -0.036 0.000 0.233 59 G HA3 -0.508 3.437 3.960 -0.025 0.000 0.233 59 G C -0.589 174.295 174.900 -0.026 0.000 1.053 59 G CA 0.136 45.218 45.100 -0.031 0.000 0.625 59 G HN 0.089 8.188 8.290 -0.045 0.164 0.511 60 R N 1.448 121.934 120.500 -0.022 0.000 2.623 60 R HA -0.074 4.261 4.340 -0.009 0.000 0.271 60 R C -1.375 174.913 176.300 -0.019 0.000 1.043 60 R CA 1.134 57.225 56.100 -0.014 0.000 1.083 60 R CB 0.660 30.954 30.300 -0.010 0.000 0.974 60 R HN -0.309 8.062 8.270 -0.023 -0.115 0.436 61 T N -0.897 113.651 114.554 -0.009 0.000 2.906 61 T HA 0.795 5.280 4.350 -0.022 -0.147 0.295 61 T C -0.896 173.812 174.700 0.012 0.000 1.061 61 T CA -1.809 60.286 62.100 -0.008 0.000 1.000 61 T CB 3.464 72.326 68.868 -0.009 0.000 1.103 61 T HN -0.207 8.032 8.240 -0.002 0.000 0.486 62 E N 2.754 122.965 120.200 0.019 0.000 2.199 62 E HA 0.349 4.728 4.350 0.047 0.000 0.265 62 E C -1.444 175.205 176.600 0.081 0.000 0.882 62 E CA -1.026 55.401 56.400 0.045 0.000 0.759 62 E CB 2.792 32.512 29.700 0.034 0.000 1.148 62 E HN 0.355 8.718 8.360 0.006 0.000 0.412 63 Q N 3.647 123.518 119.800 0.118 0.000 2.256 63 Q HA 0.682 5.358 4.340 0.214 -0.208 0.257 63 Q C -0.553 175.577 176.000 0.216 0.000 0.936 63 Q CA -0.836 55.098 55.803 0.219 0.000 0.903 63 Q CB 1.973 30.885 28.738 0.290 0.000 1.263 63 Q HN 0.289 8.619 8.270 0.100 0.000 0.440 64 V N 5.123 125.214 119.914 0.295 0.000 2.588 64 V HA 0.193 4.404 4.120 0.151 0.000 0.304 64 V C -2.258 173.985 176.094 0.247 0.000 1.042 64 V CA -1.027 61.410 62.300 0.228 0.000 0.877 64 V CB 2.761 34.718 31.823 0.224 0.000 0.996 64 V HN 0.241 8.659 8.190 0.380 0.000 0.425 65 D N 4.347 124.812 120.400 0.109 0.000 2.629 65 D HA 0.713 5.591 4.640 0.066 -0.199 0.250 65 D C -0.893 175.441 176.300 0.057 0.000 1.126 65 D CA -1.637 52.385 54.000 0.036 0.000 0.852 65 D CB 2.630 43.369 40.800 -0.103 0.000 1.335 65 D HN -0.049 8.370 8.370 0.081 0.000 0.518 66 G N 1.410 110.256 108.800 0.076 0.000 2.921 66 G HA2 0.212 4.197 3.960 0.042 0.000 0.291 66 G HA3 0.212 4.226 3.960 0.090 0.000 0.291 66 G C -1.299 173.624 174.900 0.038 0.000 1.370 66 G CA -0.846 44.292 45.100 0.063 0.000 0.847 66 G HN -0.386 7.959 8.290 0.091 0.000 0.532 67 E N -0.541 119.670 120.200 0.018 0.000 3.976 67 E HA -0.124 4.218 4.350 -0.015 0.000 0.377 67 E C 1.205 177.792 176.600 -0.021 0.000 1.526 67 E CA 1.074 57.468 56.400 -0.011 0.000 2.100 67 E CB 0.877 30.561 29.700 -0.026 0.000 1.275 67 E HN 0.112 8.483 8.360 0.019 0.000 0.764 68 G N -1.410 107.350 108.800 -0.066 0.000 2.844 68 G HA2 -0.140 3.810 3.960 -0.094 0.000 0.211 68 G HA3 -0.140 3.962 3.960 -0.158 -0.236 0.211 68 G C -0.511 174.304 174.900 -0.142 0.000 1.368 68 G CA 1.056 46.087 45.100 -0.116 0.000 0.815 68 G HN -0.142 8.106 8.290 -0.069 0.000 0.649 69 V N -4.276 115.498 119.914 -0.233 0.000 2.668 69 V HA 0.466 4.487 4.120 -0.166 0.000 0.304 69 V C -0.145 175.761 176.094 -0.314 0.000 1.071 69 V CA -1.864 60.246 62.300 -0.318 0.000 0.894 69 V CB 2.561 34.041 31.823 -0.572 0.000 1.008 69 V HN -0.163 7.878 8.190 -0.248 0.000 0.425 70 V N 0.821 120.608 119.914 -0.212 0.000 4.614 70 V HA -0.492 3.607 4.120 -0.034 0.000 0.246 70 V C -0.200 175.842 176.094 -0.087 0.000 0.564 70 V CA 1.132 63.358 62.300 -0.123 0.000 0.790 70 V CB -1.557 30.156 31.823 -0.183 0.000 0.747 70 V HN 0.838 8.956 8.190 -0.120 0.000 1.119 71 G N -2.190 106.563 108.800 -0.078 0.000 2.137 71 G HA2 -0.273 3.818 3.960 -0.045 0.000 0.237 71 G HA3 -0.273 3.663 3.960 -0.039 0.000 0.237 71 G C -1.506 173.345 174.900 -0.082 0.000 1.002 71 G CA -0.213 44.852 45.100 -0.058 0.000 0.702 71 G HN 0.287 8.503 8.290 -0.076 0.028 0.515 72 E N -2.248 117.871 120.200 -0.135 0.000 2.367 72 E HA 0.369 4.657 4.350 -0.104 0.000 0.273 72 E C -1.668 174.808 176.600 -0.208 0.000 0.903 72 E CA -1.670 54.639 56.400 -0.152 0.000 0.764 72 E CB 2.803 32.408 29.700 -0.159 0.000 1.252 72 E HN -0.059 8.075 8.360 -0.171 0.124 0.446 73 Q N 2.073 121.776 119.800 -0.163 0.000 2.788 73 Q HA 0.619 5.018 4.340 -0.192 -0.174 0.278 73 Q C -1.684 174.228 176.000 -0.146 0.000 1.126 73 Q CA -3.546 52.166 55.803 -0.151 0.000 1.017 73 Q CB 0.618 29.316 28.738 -0.068 0.000 1.219 73 Q HN 0.457 8.656 8.270 -0.119 0.000 0.503 74 P HA -0.032 4.288 4.420 -0.166 0.000 0.266 74 P C -1.775 175.502 177.300 -0.040 0.000 1.195 74 P CA -0.268 62.660 63.100 -0.287 0.000 0.768 74 P CB 0.884 32.091 31.700 -0.822 0.000 0.838 75 W N 2.348 123.585 121.300 -0.106 0.000 2.060 75 W HA 0.129 4.764 4.660 -0.042 0.000 0.347 75 W C -1.430 175.094 176.519 0.008 0.000 0.831 75 W CA -1.217 56.105 57.345 -0.038 0.000 1.590 75 W CB 0.270 29.720 29.460 -0.017 0.000 1.737 75 W HN 0.129 8.444 8.180 0.227 0.000 0.329 76 L N 5.529 126.683 121.223 -0.115 0.000 2.562 76 L HA -0.115 4.257 4.340 0.052 0.000 0.271 76 L C -0.777 175.971 176.870 -0.204 0.000 1.167 76 L CA 0.026 54.826 54.840 -0.067 0.000 0.917 76 L CB 0.335 42.371 42.059 -0.038 0.000 1.187 76 L HN -0.298 7.842 8.230 -0.149 0.000 0.482 77 R N 6.686 127.141 120.500 -0.074 0.000 2.528 77 R HA 0.388 4.544 4.340 -0.307 0.000 0.271 77 R C -1.821 174.445 176.300 -0.056 0.000 1.056 77 R CA -2.337 53.700 56.100 -0.105 0.000 1.117 77 R CB -0.039 30.310 30.300 0.081 0.000 1.085 77 R HN -0.420 8.021 8.270 0.044 -0.145 0.530 78 P HA -0.370 4.181 4.420 -0.037 -0.153 0.261 78 P C 0.339 177.641 177.300 0.003 0.000 1.183 78 P CA 1.384 64.466 63.100 -0.031 0.000 0.761 78 P CB -0.526 31.154 31.700 -0.033 0.000 0.785 79 G N 5.325 114.131 108.800 0.011 0.000 2.253 79 G HA2 -0.454 3.520 3.960 0.024 0.000 0.251 79 G HA3 -0.454 3.520 3.960 0.024 0.000 0.251 79 G C -0.443 174.483 174.900 0.043 0.000 0.998 79 G CA -0.175 44.940 45.100 0.025 0.000 0.621 79 G HN 0.186 8.480 8.290 0.006 0.000 0.524 80 E N 1.903 122.133 120.200 0.049 0.000 2.312 80 E HA 0.228 4.624 4.350 0.078 0.000 0.259 80 E C -1.973 174.683 176.600 0.094 0.000 1.122 80 E CA -0.864 55.582 56.400 0.076 0.000 0.922 80 E CB 2.047 31.800 29.700 0.087 0.000 1.109 80 E HN -0.042 8.128 8.360 0.035 0.211 0.442 81 A N 0.426 123.323 122.820 0.128 0.000 2.572 81 A HA 0.657 5.178 4.320 0.161 -0.104 0.295 81 A C -2.037 175.685 177.584 0.230 0.000 1.072 81 A CA -0.942 51.194 52.037 0.165 0.000 0.691 81 A CB 3.147 22.229 19.000 0.138 0.000 1.291 81 A HN 0.100 8.327 8.150 0.129 0.000 0.404 82 F N 1.468 121.469 119.950 0.085 0.000 2.508 82 F HA 0.393 4.898 4.527 -0.037 0.000 0.325 82 F C -2.213 173.654 175.800 0.113 0.000 1.090 82 F CA -0.730 57.291 58.000 0.035 0.000 0.945 82 F CB 4.196 43.207 39.000 0.018 0.000 1.156 82 F HN 0.811 9.199 8.300 0.332 0.112 0.463 83 H N 1.978 120.681 119.070 -0.613 0.000 2.894 83 H HA 0.960 5.678 4.556 -0.074 -0.206 0.367 83 H C -2.039 173.091 175.328 -0.329 0.000 1.144 83 H CA -2.436 53.438 56.048 -0.290 0.000 1.180 83 H CB 2.190 31.826 29.762 -0.209 0.000 1.758 83 H HN -0.070 7.092 8.280 -1.864 0.000 0.541 84 Y N -1.101 119.142 120.300 -0.095 0.000 2.609 84 Y HA 0.320 4.811 4.550 -0.098 0.000 0.336 84 Y C -2.558 173.316 175.900 -0.043 0.000 1.129 84 Y CA -1.944 56.116 58.100 -0.066 0.000 1.040 84 Y CB 1.643 40.129 38.460 0.044 0.000 1.310 84 Y HN 0.185 8.243 8.280 -0.370 0.000 0.460 85 T N 4.294 118.847 114.554 -0.001 0.000 2.829 85 T HA 0.237 4.386 4.350 -0.334 0.000 0.282 85 T C -1.117 173.509 174.700 -0.124 0.000 0.990 85 T CA 0.032 62.032 62.100 -0.166 0.000 1.028 85 T CB 0.657 69.474 68.868 -0.086 0.000 0.951 85 T HN 0.164 8.477 8.240 0.122 0.000 0.460 86 S N 4.429 119.876 115.700 -0.421 0.000 2.677 86 S HA 0.432 4.872 4.470 -0.050 0.000 0.304 86 S C -1.722 172.721 174.600 -0.261 0.000 1.108 86 S CA -1.712 56.288 58.200 -0.333 0.000 0.944 86 S CB 1.803 64.628 63.200 -0.625 0.000 1.127 86 S HN 0.137 8.034 8.310 -0.688 0.000 0.511 87 G N 0.279 109.086 108.800 0.012 0.000 2.739 87 G HA2 0.532 4.569 3.960 0.128 0.000 0.291 87 G HA3 0.532 4.529 3.960 0.060 0.000 0.291 87 G C -1.719 173.296 174.900 0.192 0.000 1.478 87 G CA -0.164 45.001 45.100 0.108 0.000 1.062 87 G HN -0.009 8.324 8.290 0.071 0.000 0.532 88 V N 4.722 124.778 119.914 0.237 0.000 2.914 88 V HA 0.350 4.542 4.120 0.121 0.000 0.314 88 V C -1.663 174.526 176.094 0.158 0.000 1.084 88 V CA -1.247 61.145 62.300 0.154 0.000 0.963 88 V CB 4.107 35.974 31.823 0.074 0.000 1.025 88 V HN -0.016 8.345 8.190 0.285 0.000 0.432 89 L N 3.676 124.974 121.223 0.126 0.000 2.334 89 L HA 0.465 5.016 4.340 0.208 -0.086 0.276 89 L C -1.207 175.767 176.870 0.174 0.000 1.014 89 L CA -1.115 53.822 54.840 0.162 0.000 0.815 89 L CB 1.953 44.076 42.059 0.107 0.000 1.268 89 L HN 0.137 8.424 8.230 0.094 0.000 0.428 90 L N 2.027 123.415 121.223 0.275 0.000 2.354 90 L HA 0.415 4.817 4.340 0.102 0.000 0.269 90 L C 0.369 177.400 176.870 0.268 0.000 1.005 90 L CA -1.465 53.495 54.840 0.200 0.000 0.819 90 L CB 3.436 45.586 42.059 0.152 0.000 1.311 90 L HN 0.560 9.023 8.230 0.388 0.000 0.423 91 E N 0.110 120.407 120.200 0.161 0.000 2.274 91 E HA -0.177 4.348 4.350 0.292 0.000 0.194 91 E C -0.107 176.593 176.600 0.166 0.000 0.996 91 E CA 1.714 58.242 56.400 0.212 0.000 0.840 91 E CB 0.449 30.210 29.700 0.103 0.000 0.772 91 E HN 0.471 8.881 8.360 0.084 0.000 0.491 92 T N -4.632 109.822 114.554 -0.166 0.000 2.910 92 T HA 0.173 3.932 4.350 -0.985 0.000 0.287 92 T C -0.810 173.316 174.700 -0.957 0.000 1.050 92 T CA -2.110 59.575 62.100 -0.692 0.000 1.011 92 T CB 2.457 71.146 68.868 -0.299 0.000 1.195 92 T HN -0.627 7.534 8.240 -0.084 0.029 0.540 93 E N -0.947 118.665 120.200 -0.981 0.000 2.476 93 E HA -0.045 4.418 4.350 0.189 0.000 0.191 93 E C -1.180 175.390 176.600 -0.050 0.000 1.064 93 E CA 0.782 57.042 56.400 -0.233 0.000 0.866 93 E CB -0.061 29.595 29.700 -0.073 0.000 0.952 93 E HN 0.423 8.240 8.360 -0.906 0.000 0.492 94 Q N -5.440 114.247 119.800 -0.188 0.000 2.379 94 Q HA 0.953 5.458 4.340 -0.149 -0.255 0.278 94 Q C -1.479 174.390 176.000 -0.218 0.000 1.068 94 Q CA -2.158 53.544 55.803 -0.169 0.000 0.816 94 Q CB 4.446 33.114 28.738 -0.117 0.000 1.387 94 Q HN -1.009 7.024 8.270 -0.262 0.080 0.413 95 G N -1.511 107.152 108.800 -0.229 0.000 2.387 95 G HA2 0.198 4.048 3.960 -0.183 0.000 0.294 95 G HA3 0.198 4.003 3.960 -0.259 0.000 0.294 95 G C -2.977 171.771 174.900 -0.254 0.000 1.509 95 G CA 0.783 45.745 45.100 -0.231 0.000 0.806 95 G HN -0.407 7.757 8.290 -0.210 0.000 0.546 96 Q N -0.379 119.269 119.800 -0.253 0.000 2.340 96 Q HA 0.741 5.011 4.340 -0.388 -0.162 0.268 96 Q C -2.058 173.707 176.000 -0.392 0.000 1.031 96 Q CA -2.102 53.508 55.803 -0.323 0.000 0.804 96 Q CB 3.761 32.370 28.738 -0.216 0.000 1.286 96 Q HN -0.027 8.115 8.270 -0.213 0.000 0.448 97 M N 5.008 124.212 119.600 -0.660 0.000 2.197 97 M HA 0.383 4.686 4.480 -0.295 0.000 0.301 97 M C -2.432 173.624 176.300 -0.406 0.000 0.987 97 M CA -0.427 54.556 55.300 -0.528 0.000 0.921 97 M CB 3.381 35.584 32.600 -0.662 0.000 1.569 97 M HN -0.203 7.497 8.290 -0.983 0.000 0.431 98 Q N 5.224 124.952 119.800 -0.120 0.000 2.377 98 Q HA 0.554 4.885 4.340 -0.014 0.000 0.271 98 Q C -0.997 174.994 176.000 -0.015 0.000 1.077 98 Q CA -1.394 54.384 55.803 -0.042 0.000 0.820 98 Q CB 4.003 32.689 28.738 -0.087 0.000 1.347 98 Q HN -0.135 8.080 8.270 -0.092 0.000 0.444 99 G N -1.276 107.399 108.800 -0.208 0.000 2.600 99 G HA2 0.695 4.424 3.960 -0.384 0.000 0.293 99 G HA3 0.695 3.969 3.960 -1.144 0.000 0.293 99 G C -3.077 171.430 174.900 -0.656 0.000 1.408 99 G CA 0.228 44.960 45.100 -0.612 0.000 0.782 99 G HN -0.287 7.901 8.290 -0.169 0.000 0.482 100 H N -4.000 114.579 119.070 -0.819 0.000 2.980 100 H HA 0.720 5.078 4.556 -0.543 -0.127 0.367 100 H C -2.681 172.277 175.328 -0.618 0.000 1.206 100 H CA -2.341 53.354 56.048 -0.588 0.000 1.126 100 H CB 3.433 33.016 29.762 -0.298 0.000 1.838 100 H HN 0.076 7.537 8.280 -1.366 0.000 0.552 101 Y N -1.694 118.517 120.300 -0.148 0.000 2.341 101 Y HA 0.220 4.628 4.550 -0.238 0.000 0.338 101 Y C -1.080 174.766 175.900 -0.090 0.000 0.965 101 Y CA -1.909 56.098 58.100 -0.154 0.000 1.108 101 Y CB 2.213 40.617 38.460 -0.093 0.000 1.180 101 Y HN 0.312 8.453 8.280 -0.021 0.125 0.458 102 D N 3.631 124.077 120.400 0.076 0.000 2.317 102 D HA 0.162 4.748 4.640 -0.091 0.000 0.252 102 D C -1.233 174.937 176.300 -0.217 0.000 1.174 102 D CA 0.047 54.006 54.000 -0.067 0.000 0.866 102 D CB 1.151 41.930 40.800 -0.034 0.000 1.127 102 D HN 0.122 8.447 8.370 0.094 0.101 0.467 103 M N 3.444 122.742 119.600 -0.504 0.000 2.716 103 M HA 0.909 5.327 4.480 -0.397 -0.176 0.307 103 M C -1.726 174.002 176.300 -0.954 0.000 1.223 103 M CA -1.308 53.569 55.300 -0.706 0.000 0.871 103 M CB 4.887 36.977 32.600 -0.851 0.000 1.739 103 M HN 0.577 8.501 8.290 -0.610 0.000 0.475 104 V N -5.421 114.178 119.914 -0.524 0.000 2.668 104 V HA 0.833 4.943 4.120 -0.281 -0.159 0.304 104 V C -1.730 174.422 176.094 0.097 0.000 1.071 104 V CA -2.891 59.280 62.300 -0.215 0.000 0.894 104 V CB 2.342 34.100 31.823 -0.107 0.000 1.008 104 V HN 0.382 8.370 8.190 -0.337 0.000 0.425 105 A N 5.900 128.906 122.820 0.310 0.000 2.327 105 A HA 0.262 4.896 4.320 0.252 -0.163 0.255 105 A C 0.684 178.391 177.584 0.206 0.000 1.099 105 A CA -1.178 51.029 52.037 0.284 0.000 0.801 105 A CB 1.545 20.754 19.000 0.348 0.000 1.062 105 A HN 0.217 8.565 8.150 0.329 0.000 0.496 106 D N 0.095 120.627 120.400 0.221 0.000 2.178 106 D HA -0.238 4.614 4.640 0.354 0.000 0.201 106 D C 0.202 176.623 176.300 0.201 0.000 0.980 106 D CA 2.391 56.563 54.000 0.288 0.000 0.842 106 D CB -0.024 40.994 40.800 0.363 0.000 0.948 106 D HN 0.114 8.595 8.370 0.184 0.000 0.472 107 D N -3.162 117.347 120.400 0.183 0.000 2.348 107 D HA -0.081 4.633 4.640 0.123 0.000 0.216 107 D C 0.460 176.828 176.300 0.113 0.000 0.970 107 D CA 0.507 54.592 54.000 0.142 0.000 0.889 107 D CB 0.202 41.099 40.800 0.161 0.000 0.912 107 D HN -0.182 8.295 8.370 0.209 0.019 0.524 108 G N -1.466 107.401 108.800 0.112 0.000 2.195 108 G HA2 -0.309 3.691 3.960 0.067 0.000 0.224 108 G HA3 -0.309 3.687 3.960 0.060 0.000 0.224 108 G C -0.138 174.789 174.900 0.046 0.000 0.990 108 G CA -0.142 45.001 45.100 0.071 0.000 0.639 108 G HN -0.376 7.815 8.290 0.139 0.183 0.514 109 T N 2.720 117.301 114.554 0.045 0.000 2.934 109 T HA -0.158 4.181 4.350 -0.020 0.000 0.306 109 T C -1.297 173.402 174.700 -0.002 0.000 1.042 109 T CA 1.885 63.961 62.100 -0.039 0.000 1.145 109 T CB 0.720 69.448 68.868 -0.234 0.000 0.982 109 T HN -0.306 7.923 8.240 0.087 0.063 0.544 110 E N 5.904 126.099 120.200 -0.008 0.000 2.191 110 E HA 0.211 4.495 4.350 -0.110 0.000 0.278 110 E C -0.816 175.824 176.600 0.067 0.000 0.972 110 E CA -1.170 55.212 56.400 -0.030 0.000 0.804 110 E CB 2.101 31.773 29.700 -0.047 0.000 1.110 110 E HN 0.107 8.454 8.360 -0.022 0.000 0.394 111 F N 1.298 121.161 119.950 -0.146 0.000 2.708 111 F HA 0.321 4.791 4.527 -0.094 0.000 0.309 111 F C -2.726 173.046 175.800 -0.047 0.000 1.120 111 F CA -1.204 56.727 58.000 -0.115 0.000 0.978 111 F CB 1.729 40.615 39.000 -0.191 0.000 1.283 111 F HN -0.100 7.878 8.300 -0.535 0.000 0.439 112 I N -3.327 117.272 120.570 0.048 0.000 2.676 112 I HA 0.868 5.124 4.170 -0.089 -0.139 0.309 112 I C -1.483 174.726 176.117 0.153 0.000 0.990 112 I CA -2.061 59.251 61.300 0.020 0.000 1.168 112 I CB 3.176 41.195 38.000 0.032 0.000 1.343 112 I HN 0.058 8.342 8.210 0.125 0.000 0.482 113 A N 2.584 125.491 122.820 0.145 0.000 2.399 113 A HA 0.570 5.007 4.320 0.196 0.000 0.327 113 A C -2.014 175.632 177.584 0.104 0.000 1.367 113 A CA -3.199 48.947 52.037 0.181 0.000 0.842 113 A CB 0.606 19.749 19.000 0.239 0.000 1.142 113 A HN 0.744 8.845 8.150 0.124 0.124 0.495 114 P HA -0.080 4.328 4.420 -0.020 0.000 0.266 114 P C -1.283 176.007 177.300 -0.017 0.000 1.195 114 P CA -0.218 62.882 63.100 0.001 0.000 0.768 114 P CB 0.448 32.149 31.700 0.002 0.000 0.838 115 I N 2.612 123.117 120.570 -0.108 0.000 2.339 115 I HA 0.133 4.332 4.170 0.048 0.000 0.290 115 I C -0.051 176.094 176.117 0.047 0.000 0.994 115 I CA -1.133 60.142 61.300 -0.042 0.000 1.191 115 I CB 1.501 39.351 38.000 -0.250 0.000 1.343 115 I HN 0.791 8.799 8.210 -0.176 0.097 0.458 116 A N 7.879 130.766 122.820 0.111 0.000 2.577 116 A HA -0.177 4.184 4.320 0.068 0.000 0.233 116 A C -1.002 176.680 177.584 0.162 0.000 1.076 116 A CA 0.280 52.388 52.037 0.118 0.000 0.767 116 A CB 0.488 19.569 19.000 0.136 0.000 1.017 116 A HN 0.358 8.581 8.150 0.122 0.000 0.511 117 A N 1.635 124.500 122.820 0.076 0.000 2.269 117 A HA 0.163 4.599 4.320 -0.109 -0.181 0.302 117 A C -0.467 177.128 177.584 0.018 0.000 1.266 117 A CA -0.899 51.120 52.037 -0.030 0.000 0.894 117 A CB 0.462 19.416 19.000 -0.077 0.000 1.147 117 A HN 0.003 8.183 8.150 0.050 0.000 0.537 118 F N 3.039 122.998 119.950 0.015 0.000 2.541 118 F HA 0.531 5.062 4.527 0.006 0.000 0.331 118 F C -1.987 173.792 175.800 -0.035 0.000 1.057 118 F CA -1.869 56.132 58.000 0.001 0.000 0.975 118 F CB 1.450 40.461 39.000 0.018 0.000 1.246 118 F HN 0.005 7.866 8.300 -0.731 0.000 0.484 119 V N -0.118 119.870 119.914 0.125 0.000 2.815 119 V HA 0.773 4.942 4.120 -0.164 -0.148 0.314 119 V C -1.351 174.789 176.094 0.077 0.000 1.064 119 V CA -2.549 59.744 62.300 -0.012 0.000 0.952 119 V CB 2.868 34.680 31.823 -0.019 0.000 1.020 119 V HN -0.070 8.251 8.190 0.218 0.000 0.439 120 L N 5.876 127.063 121.223 -0.060 0.000 2.322 120 L HA 0.468 4.843 4.340 0.057 0.000 0.281 120 L C -1.303 175.538 176.870 -0.048 0.000 1.014 120 L CA -0.561 54.220 54.840 -0.098 0.000 0.815 120 L CB 1.787 43.526 42.059 -0.533 0.000 1.247 120 L HN 0.471 8.614 8.230 -0.146 0.000 0.421 121 S N 0.000 115.762 115.700 0.103 0.000 2.498 121 S HA 0.000 4.644 4.470 0.049 -0.144 0.327 121 S CA 0.000 58.248 58.200 0.080 0.000 1.107 121 S CB 0.000 63.217 63.200 0.028 0.000 0.593 121 S HN 0.000 8.426 8.310 0.193 0.000 0.517