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 1vyn_8_A DATA FIRST_RESID 4 DATA SEQUENCE AMPMIEYLER FSLKAKINNT TNLDYSRRFL EPFLRGINVV YTPPQSFQSA DATA SEQUENCE PRVYRVNGLS RAPASSETFE HDGKKVTIAS YFHSRNYPLK FPQLHCLNVG DATA SEQUENCE SSIKSILLPI ELCSIEE 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 4 A HA 0.000 4.308 4.320 -0.021 0.000 0.244 4 A C 0.000 177.590 177.584 0.010 0.000 1.274 4 A CA 0.000 52.031 52.037 -0.009 0.000 0.836 4 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 5 M N 3.198 122.807 119.600 0.015 0.000 2.113 5 M HA 0.468 4.988 4.480 0.066 0.000 0.352 5 M C -2.216 174.122 176.300 0.064 0.000 1.170 5 M CA -3.820 51.514 55.300 0.056 0.000 1.053 5 M CB 0.603 33.252 32.600 0.082 0.000 1.601 5 M HN 0.288 8.573 8.290 -0.007 0.000 0.459 6 P HA -0.111 4.346 4.420 0.061 0.000 0.260 6 P C 0.322 177.698 177.300 0.127 0.000 1.185 6 P CA 0.204 63.356 63.100 0.087 0.000 0.763 6 P CB 0.291 32.046 31.700 0.092 0.000 0.776 7 M N 5.045 124.703 119.600 0.097 0.000 2.213 7 M HA -0.295 4.275 4.480 0.150 0.000 0.263 7 M C 1.895 178.302 176.300 0.178 0.000 1.062 7 M CA 2.710 58.086 55.300 0.126 0.000 1.105 7 M CB -0.566 32.069 32.600 0.058 0.000 1.385 7 M HN 0.206 8.536 8.290 0.067 0.000 0.417 8 I N -2.042 118.596 120.570 0.113 0.000 2.315 8 I HA -0.448 3.739 4.170 0.029 0.000 0.248 8 I C 1.976 178.154 176.117 0.101 0.000 1.117 8 I CA 2.788 64.128 61.300 0.066 0.000 1.404 8 I CB -1.695 36.326 38.000 0.035 0.000 1.071 8 I HN 0.048 8.302 8.210 0.098 0.015 0.419 9 E N 0.719 121.003 120.200 0.140 0.000 2.051 9 E HA -0.393 4.011 4.350 0.091 0.000 0.192 9 E C 1.638 178.368 176.600 0.216 0.000 0.991 9 E CA 3.334 59.821 56.400 0.144 0.000 0.799 9 E CB -0.536 29.255 29.700 0.153 0.000 0.748 9 E HN -0.292 8.068 8.360 0.139 0.084 0.449 10 Y N 0.060 120.479 120.300 0.199 0.000 2.165 10 Y HA -0.387 4.575 4.550 0.686 0.000 0.286 10 Y C 1.911 177.997 175.900 0.311 0.000 1.155 10 Y CA 3.717 62.036 58.100 0.364 0.000 1.164 10 Y CB 0.101 38.682 38.460 0.203 0.000 0.978 10 Y HN -0.207 8.235 8.280 0.380 0.067 0.513 11 L N -2.163 119.213 121.223 0.256 0.000 2.017 11 L HA -0.562 3.843 4.340 0.108 0.000 0.208 11 L C 1.810 178.682 176.870 0.005 0.000 1.073 11 L CA 3.382 58.290 54.840 0.113 0.000 0.745 11 L CB -0.690 41.426 42.059 0.094 0.000 0.894 11 L HN 0.453 8.687 8.230 0.314 0.185 0.432 12 E N -0.611 119.586 120.200 -0.004 0.000 2.038 12 E HA -0.448 3.875 4.350 -0.045 0.000 0.195 12 E C 2.347 178.866 176.600 -0.134 0.000 1.000 12 E CA 3.755 60.124 56.400 -0.052 0.000 0.803 12 E CB -0.199 29.483 29.700 -0.031 0.000 0.750 12 E HN 0.192 8.469 8.360 0.037 0.105 0.448 13 R N -3.041 117.320 120.500 -0.231 0.000 2.062 13 R HA -0.192 3.923 4.340 -0.376 0.000 0.229 13 R C 2.864 178.794 176.300 -0.616 0.000 1.128 13 R CA 3.288 59.081 56.100 -0.513 0.000 0.960 13 R CB 0.433 30.215 30.300 -0.863 0.000 0.855 13 R HN -0.219 7.962 8.270 -0.149 0.000 0.432 14 F N -2.927 116.848 119.950 -0.290 0.000 2.419 14 F HA 0.081 4.459 4.527 -0.248 0.000 0.283 14 F C 1.955 177.571 175.800 -0.307 0.000 1.044 14 F CA 2.377 60.154 58.000 -0.371 0.000 1.376 14 F CB 0.575 39.143 39.000 -0.719 0.000 1.131 14 F HN 0.198 8.341 8.300 -0.260 0.000 0.585 15 S N -1.491 114.139 115.700 -0.116 0.000 2.406 15 S HA -0.126 4.281 4.470 -0.105 0.000 0.224 15 S C 1.590 176.189 174.600 -0.001 0.000 1.030 15 S CA 2.733 60.894 58.200 -0.066 0.000 0.958 15 S CB -0.005 63.190 63.200 -0.008 0.000 0.811 15 S HN -0.635 7.592 8.310 -0.138 0.000 0.489 16 L N -0.828 120.382 121.223 -0.023 0.000 2.253 16 L HA 0.001 4.344 4.340 0.006 0.000 0.205 16 L C 0.100 176.939 176.870 -0.051 0.000 1.078 16 L CA 0.981 55.809 54.840 -0.020 0.000 0.805 16 L CB 0.830 42.876 42.059 -0.023 0.000 0.963 16 L HN 0.294 8.394 8.230 -0.047 0.102 0.459 17 K N -7.038 113.310 120.400 -0.088 0.000 3.117 17 K HA -0.440 3.975 4.320 -0.152 -0.186 0.269 17 K C -0.971 175.578 176.600 -0.085 0.000 1.098 17 K CA 0.568 56.792 56.287 -0.105 0.000 0.785 17 K CB -2.730 29.723 32.500 -0.079 0.000 1.242 17 K HN -0.254 7.931 8.250 -0.108 0.000 0.491 18 A N -1.817 120.955 122.820 -0.080 0.000 3.742 18 A HA 0.277 4.562 4.320 -0.058 0.000 0.282 18 A C -2.420 175.134 177.584 -0.051 0.000 1.117 18 A CA -0.299 51.704 52.037 -0.058 0.000 0.624 18 A CB 2.401 21.376 19.000 -0.042 0.000 1.548 18 A HN -0.270 7.823 8.150 -0.090 0.003 0.723 19 K N 0.609 120.992 120.400 -0.028 0.000 2.244 19 K HA 0.135 4.442 4.320 -0.021 0.000 0.260 19 K C -1.600 175.004 176.600 0.007 0.000 0.951 19 K CA -1.292 54.988 56.287 -0.012 0.000 0.826 19 K CB 1.876 34.374 32.500 -0.003 0.000 1.108 19 K HN -0.007 8.229 8.250 -0.023 0.000 0.433 20 I N 5.043 125.623 120.570 0.017 0.000 2.474 20 I HA 0.059 4.235 4.170 0.009 0.000 0.287 20 I C -1.003 175.180 176.117 0.109 0.000 1.048 20 I CA -0.640 60.679 61.300 0.031 0.000 1.383 20 I CB 0.326 38.327 38.000 0.003 0.000 1.412 20 I HN 0.446 9.105 8.210 0.013 -0.441 0.531 21 N N 6.297 125.094 118.700 0.161 0.000 3.106 21 N HA 0.123 5.044 4.740 0.303 0.000 0.253 21 N C -1.932 173.837 175.510 0.430 0.000 1.506 21 N CA -1.063 52.144 53.050 0.261 0.000 0.876 21 N CB 2.661 41.231 38.487 0.140 0.000 1.452 21 N HN 0.006 8.450 8.380 0.107 0.000 0.542 22 N N -0.963 117.947 118.700 0.349 0.000 2.354 22 N HA -0.057 5.043 4.740 0.600 0.000 0.179 22 N C 0.469 176.100 175.510 0.202 0.000 1.021 22 N CA 2.134 55.374 53.050 0.317 0.000 0.887 22 N CB 0.352 38.886 38.487 0.079 0.000 0.974 22 N HN 0.359 8.865 8.380 0.211 0.000 0.437 23 T N -4.397 110.244 114.554 0.144 0.000 3.088 23 T HA -0.026 4.385 4.350 0.102 0.000 0.259 23 T C 0.581 175.344 174.700 0.105 0.000 1.122 23 T CA 1.299 63.461 62.100 0.105 0.000 1.095 23 T CB -0.131 68.779 68.868 0.070 0.000 0.930 23 T HN -0.386 7.902 8.240 0.140 0.036 0.508 24 T N 1.267 115.890 114.554 0.115 0.000 2.754 24 T HA 0.030 4.421 4.350 0.068 0.000 0.286 24 T C 0.347 175.128 174.700 0.135 0.000 0.997 24 T CA -1.046 61.108 62.100 0.091 0.000 0.982 24 T CB 1.423 70.329 68.868 0.063 0.000 1.027 24 T HN -0.772 7.502 8.240 0.138 0.049 0.529 25 N N 4.919 123.702 118.700 0.138 0.000 2.906 25 N HA -0.122 4.889 4.740 0.453 0.000 0.282 25 N C 0.254 175.919 175.510 0.259 0.000 1.293 25 N CA -0.058 53.169 53.050 0.296 0.000 1.059 25 N CB -1.558 37.034 38.487 0.175 0.000 1.388 25 N HN 0.509 8.937 8.380 0.080 0.000 0.533 26 L N 0.740 122.055 121.223 0.152 0.000 2.042 26 L HA -0.330 4.029 4.340 0.032 0.000 0.210 26 L C 0.485 177.402 176.870 0.078 0.000 1.076 26 L CA 3.690 58.565 54.840 0.059 0.000 0.749 26 L CB -0.388 41.660 42.059 -0.019 0.000 0.893 26 L HN 0.220 8.444 8.230 0.156 0.100 0.432 27 D N -3.756 116.675 120.400 0.051 0.000 2.149 27 D HA -0.256 4.462 4.640 0.129 0.000 0.201 27 D C 1.703 178.042 176.300 0.066 0.000 0.972 27 D CA 3.001 57.019 54.000 0.029 0.000 0.835 27 D CB -0.743 39.957 40.800 -0.167 0.000 0.966 27 D HN 0.429 8.826 8.370 0.046 0.000 0.476 28 Y N 0.037 120.421 120.300 0.140 0.000 2.274 28 Y HA -0.236 4.393 4.550 0.131 0.000 0.290 28 Y C 2.201 178.170 175.900 0.115 0.000 1.145 28 Y CA 3.071 61.236 58.100 0.108 0.000 1.203 28 Y CB -0.183 38.306 38.460 0.048 0.000 0.984 28 Y HN -0.335 7.910 8.280 0.062 0.073 0.533 29 S N -1.280 114.578 115.700 0.264 0.000 2.436 29 S HA -0.167 4.545 4.470 0.404 0.000 0.228 29 S C 2.013 176.755 174.600 0.237 0.000 1.014 29 S CA 2.663 61.038 58.200 0.292 0.000 0.950 29 S CB -0.737 62.596 63.200 0.221 0.000 0.784 29 S HN 0.458 8.908 8.310 0.248 0.009 0.504 30 R N 2.057 122.646 120.500 0.149 0.000 2.080 30 R HA -0.353 4.033 4.340 0.077 0.000 0.236 30 R C 1.936 178.216 176.300 -0.033 0.000 1.137 30 R CA 2.499 58.647 56.100 0.081 0.000 0.943 30 R CB -0.609 29.788 30.300 0.162 0.000 0.846 30 R HN -0.379 7.850 8.270 0.160 0.137 0.431 31 R N -2.599 117.808 120.500 -0.155 0.000 2.148 31 R HA -0.253 3.880 4.340 -0.344 0.000 0.227 31 R C 2.235 178.536 176.300 0.001 0.000 1.103 31 R CA 2.708 58.664 56.100 -0.240 0.000 0.983 31 R CB -0.220 29.885 30.300 -0.325 0.000 0.874 31 R HN -0.696 7.515 8.270 -0.099 0.000 0.451 32 F N -0.128 119.799 119.950 -0.038 0.000 2.367 32 F HA -0.065 4.460 4.527 -0.004 0.000 0.298 32 F C 0.104 175.913 175.800 0.016 0.000 1.094 32 F CA 2.144 60.143 58.000 -0.002 0.000 1.409 32 F CB 0.476 39.485 39.000 0.015 0.000 1.064 32 F HN -0.700 7.625 8.300 0.249 0.124 0.528 33 L N -1.846 119.281 121.223 -0.160 0.000 2.558 33 L HA -0.062 4.052 4.340 -0.377 0.000 0.225 33 L C 1.293 178.133 176.870 -0.050 0.000 1.128 33 L CA 0.335 55.076 54.840 -0.166 0.000 0.868 33 L CB -0.901 41.164 42.059 0.011 0.000 1.006 33 L HN 0.236 8.254 8.230 0.036 0.233 0.454 34 E N 1.811 121.971 120.200 -0.067 0.000 2.049 34 E HA -0.284 4.041 4.350 -0.042 0.000 0.198 34 E C -1.052 175.526 176.600 -0.038 0.000 1.007 34 E CA 5.349 61.718 56.400 -0.052 0.000 0.809 34 E CB -1.568 28.089 29.700 -0.073 0.000 0.749 34 E HN -0.330 7.785 8.360 -0.081 0.197 0.450 35 P HA -0.158 4.245 4.420 -0.028 0.000 0.223 35 P C -0.314 176.994 177.300 0.013 0.000 1.151 35 P CA 1.509 64.596 63.100 -0.022 0.000 0.787 35 P CB -0.285 31.401 31.700 -0.024 0.000 0.788 36 F N -2.556 117.308 119.950 -0.142 0.000 2.270 36 F HA -0.101 4.366 4.527 -0.100 0.000 0.295 36 F C 0.889 176.638 175.800 -0.085 0.000 1.087 36 F CA 1.656 59.586 58.000 -0.118 0.000 1.365 36 F CB 1.148 40.058 39.000 -0.151 0.000 1.056 36 F HN -0.733 7.455 8.300 0.079 0.159 0.506 37 L N -1.814 119.366 121.223 -0.072 0.000 2.341 37 L HA -0.189 4.005 4.340 -0.244 0.000 0.214 37 L C -0.517 176.266 176.870 -0.144 0.000 1.115 37 L CA 0.564 55.321 54.840 -0.139 0.000 0.820 37 L CB -0.266 41.770 42.059 -0.039 0.000 0.944 37 L HN 0.162 8.415 8.230 0.038 0.000 0.452 38 R N 0.453 120.889 120.500 -0.107 0.000 2.816 38 R HA -0.444 3.907 4.340 -0.076 -0.057 0.344 38 R C 0.606 176.838 176.300 -0.114 0.000 1.065 38 R CA 1.509 57.556 56.100 -0.090 0.000 0.995 38 R CB -1.305 28.958 30.300 -0.063 0.000 0.984 38 R HN -0.447 7.754 8.270 -0.079 0.022 0.435 39 G N 5.897 114.631 108.800 -0.110 0.000 2.226 39 G HA2 -0.259 3.637 3.960 -0.106 0.000 0.176 39 G HA3 -0.259 3.677 3.960 -0.083 -0.026 0.176 39 G C -1.051 173.763 174.900 -0.143 0.000 1.042 39 G CA -0.336 44.698 45.100 -0.109 0.000 0.732 39 G HN 0.338 8.470 8.290 -0.098 0.100 0.494 40 I N -5.318 115.163 120.570 -0.148 0.000 3.264 40 I HA 0.640 4.704 4.170 -0.176 0.000 0.309 40 I C -2.561 173.490 176.117 -0.110 0.000 1.099 40 I CA -2.874 58.325 61.300 -0.168 0.000 0.989 40 I CB 3.206 41.062 38.000 -0.239 0.000 1.250 40 I HN -0.503 7.632 8.210 -0.126 0.000 0.478 41 N N 0.185 118.820 118.700 -0.109 0.000 2.258 41 N HA 0.759 5.653 4.740 -0.039 -0.177 0.299 41 N C -1.090 174.379 175.510 -0.069 0.000 1.047 41 N CA -1.011 51.998 53.050 -0.068 0.000 0.814 41 N CB 2.762 41.211 38.487 -0.064 0.000 1.413 41 N HN -0.046 8.251 8.380 -0.138 0.000 0.478 42 V N -3.596 116.305 119.914 -0.022 0.000 2.876 42 V HA 0.583 4.745 4.120 -0.048 -0.071 0.312 42 V C -2.188 173.924 176.094 0.030 0.000 1.085 42 V CA -2.713 59.581 62.300 -0.010 0.000 0.945 42 V CB 3.154 34.983 31.823 0.008 0.000 1.017 42 V HN 0.925 9.123 8.190 0.013 0.000 0.428 43 V N 4.394 124.316 119.914 0.013 0.000 2.372 43 V HA 0.056 4.289 4.120 -0.004 -0.115 0.261 43 V C -1.337 174.806 176.094 0.080 0.000 1.055 43 V CA -0.279 62.029 62.300 0.014 0.000 0.930 43 V CB -0.738 31.068 31.823 -0.029 0.000 1.031 43 V HN 0.914 8.999 8.190 -0.011 0.098 0.479 44 Y N 10.919 131.224 120.300 0.009 0.000 2.504 44 Y HA 0.490 5.218 4.550 0.007 -0.175 0.351 44 Y C -1.218 174.670 175.900 -0.020 0.000 0.988 44 Y CA -2.300 55.825 58.100 0.041 0.000 1.239 44 Y CB 0.866 39.463 38.460 0.228 0.000 1.128 44 Y HN 1.027 9.328 8.280 0.202 0.100 0.525 45 T N 12.061 126.340 114.554 -0.457 0.000 2.747 45 T HA 0.216 4.338 4.350 -0.381 0.000 0.301 45 T C -2.856 171.364 174.700 -0.800 0.000 0.952 45 T CA -1.635 60.177 62.100 -0.481 0.000 0.983 45 T CB -0.386 68.334 68.868 -0.246 0.000 0.930 45 T HN -0.107 7.964 8.240 -0.282 0.000 0.494 46 P HA 0.180 3.917 4.420 -1.138 0.000 0.285 46 P C -2.345 174.731 177.300 -0.374 0.000 1.259 46 P CA -2.003 60.610 63.100 -0.812 0.000 0.794 46 P CB -0.521 30.871 31.700 -0.514 0.000 0.940 47 P HA -0.036 4.383 4.420 -0.002 0.000 0.267 47 P C 0.804 178.208 177.300 0.173 0.000 1.200 47 P CA -0.173 62.944 63.100 0.030 0.000 0.772 47 P CB 0.739 32.568 31.700 0.215 0.000 0.855 48 Q N 1.565 121.439 119.800 0.122 0.000 2.439 48 Q HA -0.337 4.055 4.340 0.086 0.000 0.211 48 Q C 0.971 177.049 176.000 0.129 0.000 0.978 48 Q CA 2.690 58.555 55.803 0.104 0.000 0.897 48 Q CB -0.186 28.592 28.738 0.065 0.000 0.956 48 Q HN 0.478 8.807 8.270 0.099 0.000 0.483 49 S N -2.466 113.335 115.700 0.169 0.000 2.522 49 S HA -0.164 4.327 4.470 0.035 0.000 0.227 49 S C 0.682 175.275 174.600 -0.012 0.000 0.986 49 S CA 1.463 59.702 58.200 0.065 0.000 0.929 49 S CB -0.443 62.772 63.200 0.025 0.000 0.769 49 S HN -0.114 8.270 8.310 0.224 0.060 0.529 50 F N -0.715 119.234 119.950 -0.003 0.000 2.619 50 F HA 0.026 4.551 4.527 -0.004 0.000 0.293 50 F C -0.214 175.605 175.800 0.032 0.000 1.119 50 F CA 0.887 58.891 58.000 0.005 0.000 1.445 50 F CB 1.074 40.079 39.000 0.009 0.000 1.119 50 F HN -0.256 8.146 8.300 0.468 0.179 0.573 51 Q N -3.037 116.878 119.800 0.192 0.000 2.502 51 Q HA -0.379 4.017 4.340 0.092 0.000 0.273 51 Q C -1.541 174.535 176.000 0.127 0.000 1.127 51 Q CA 0.734 56.610 55.803 0.120 0.000 0.952 51 Q CB -1.285 27.505 28.738 0.086 0.000 1.333 51 Q HN -0.553 7.724 8.270 0.195 0.110 0.494 52 S N -0.050 115.735 115.700 0.141 0.000 2.513 52 S HA 0.208 4.743 4.470 0.107 0.000 0.299 52 S C -1.587 173.035 174.600 0.036 0.000 1.087 52 S CA -0.825 57.443 58.200 0.113 0.000 1.012 52 S CB 1.899 65.209 63.200 0.182 0.000 1.044 52 S HN -0.087 8.302 8.310 0.162 0.018 0.485 53 A N 3.618 126.451 122.820 0.022 0.000 2.327 53 A HA 0.353 4.655 4.320 -0.030 0.000 0.283 53 A C -2.082 175.472 177.584 -0.051 0.000 1.127 53 A CA -2.048 49.977 52.037 -0.020 0.000 0.810 53 A CB -0.509 18.483 19.000 -0.013 0.000 1.066 53 A HN 0.109 8.284 8.150 0.041 0.000 0.492 54 P HA -0.228 4.316 4.420 -0.173 -0.228 0.251 54 P C -1.671 175.570 177.300 -0.097 0.000 1.154 54 P CA 0.304 63.335 63.100 -0.115 0.000 0.805 54 P CB -0.118 31.522 31.700 -0.100 0.000 0.759 55 R N 5.572 126.014 120.500 -0.097 0.000 2.445 55 R HA 0.362 4.577 4.340 -0.210 0.000 0.308 55 R C -1.532 174.570 176.300 -0.331 0.000 0.961 55 R CA -2.411 53.544 56.100 -0.243 0.000 0.862 55 R CB 3.343 33.434 30.300 -0.348 0.000 1.144 55 R HN 0.535 8.781 8.270 -0.040 0.000 0.447 56 V N 3.300 123.023 119.914 -0.318 0.000 2.427 56 V HA 0.457 4.699 4.120 -0.121 -0.196 0.268 56 V C -0.930 174.968 176.094 -0.328 0.000 1.046 56 V CA -0.529 61.636 62.300 -0.225 0.000 0.970 56 V CB -0.086 31.657 31.823 -0.133 0.000 1.001 56 V HN 0.268 8.295 8.190 -0.271 0.000 0.476 57 Y N 8.023 128.323 120.300 -0.000 0.000 2.409 57 Y HA 0.181 4.718 4.550 -0.022 0.000 0.339 57 Y C -0.876 174.997 175.900 -0.045 0.000 1.033 57 Y CA -1.272 56.813 58.100 -0.025 0.000 1.094 57 Y CB 3.733 42.166 38.460 -0.044 0.000 1.210 57 Y HN 0.868 9.188 8.280 0.066 0.000 0.456 58 R N 3.736 124.315 120.500 0.132 0.000 2.229 58 R HA 0.310 4.806 4.340 0.007 -0.152 0.328 58 R C -1.343 174.966 176.300 0.014 0.000 1.009 58 R CA -1.248 54.874 56.100 0.036 0.000 0.864 58 R CB 1.004 31.312 30.300 0.013 0.000 1.085 58 R HN 0.533 8.913 8.270 0.184 0.000 0.453 59 V N 7.972 127.873 119.914 -0.022 0.000 2.427 59 V HA -0.019 4.075 4.120 -0.043 0.000 0.268 59 V C -0.368 175.694 176.094 -0.053 0.000 1.046 59 V CA 0.234 62.507 62.300 -0.045 0.000 0.970 59 V CB -0.463 31.323 31.823 -0.063 0.000 1.001 59 V HN 0.856 8.911 8.190 -0.035 0.115 0.476 60 N N 7.778 126.449 118.700 -0.048 0.000 2.300 60 N HA -0.139 4.574 4.740 -0.044 0.000 0.179 60 N C 0.154 175.635 175.510 -0.049 0.000 1.016 60 N CA 2.289 55.312 53.050 -0.045 0.000 0.876 60 N CB 1.474 39.938 38.487 -0.038 0.000 0.979 60 N HN 0.040 8.391 8.380 -0.048 0.000 0.432 61 G N -1.711 107.059 108.800 -0.051 0.000 2.455 61 G HA2 -0.009 3.925 3.960 -0.043 0.000 0.223 61 G HA3 -0.009 3.919 3.960 -0.054 0.000 0.223 61 G C -3.441 171.433 174.900 -0.043 0.000 1.226 61 G CA -0.051 45.020 45.100 -0.048 0.000 0.948 61 G HN -0.575 7.667 8.290 -0.054 0.015 0.478 62 L N -1.282 119.920 121.223 -0.036 0.000 2.323 62 L HA 0.594 5.013 4.340 -0.022 -0.092 0.265 62 L C -0.331 176.536 176.870 -0.004 0.000 1.012 62 L CA -1.443 53.384 54.840 -0.022 0.000 0.820 62 L CB 4.036 46.079 42.059 -0.027 0.000 1.334 62 L HN 0.088 8.295 8.230 -0.038 0.000 0.427 63 S N 1.682 117.400 115.700 0.029 0.000 2.661 63 S HA 0.149 4.629 4.470 0.016 0.000 0.265 63 S C 0.521 175.184 174.600 0.104 0.000 1.225 63 S CA -0.499 57.726 58.200 0.042 0.000 0.986 63 S CB 2.013 65.225 63.200 0.021 0.000 1.008 63 S HN 0.588 8.923 8.310 0.041 0.000 0.565 64 R N -1.854 118.695 120.500 0.082 0.000 2.075 64 R HA -0.155 4.243 4.340 0.096 0.000 0.232 64 R C -0.594 175.792 176.300 0.142 0.000 1.126 64 R CA 1.596 57.755 56.100 0.098 0.000 0.963 64 R CB -0.010 30.324 30.300 0.057 0.000 0.858 64 R HN 0.312 8.612 8.270 0.050 0.000 0.435 65 A N -0.970 121.899 122.820 0.081 0.000 2.515 65 A HA 0.596 4.881 4.320 -0.057 0.000 0.296 65 A C -2.980 174.535 177.584 -0.115 0.000 1.094 65 A CA -2.953 49.070 52.037 -0.023 0.000 0.718 65 A CB 1.595 20.590 19.000 -0.009 0.000 1.307 65 A HN -0.206 8.215 8.150 0.066 -0.231 0.408 66 P HA 0.182 4.618 4.420 -0.233 -0.156 0.269 66 P C 0.187 177.450 177.300 -0.061 0.000 1.215 66 P CA -0.434 62.539 63.100 -0.212 0.000 0.780 66 P CB 0.491 32.048 31.700 -0.238 0.000 0.898 67 A N 3.096 125.903 122.820 -0.021 0.000 2.125 67 A HA -0.193 4.163 4.320 0.060 0.000 0.219 67 A C 1.848 179.487 177.584 0.091 0.000 1.156 67 A CA 2.626 54.692 52.037 0.049 0.000 0.671 67 A CB -0.381 18.649 19.000 0.051 0.000 0.794 67 A HN 0.112 8.238 8.150 -0.040 0.000 0.459 68 S N -2.850 112.883 115.700 0.056 0.000 2.453 68 S HA -0.234 4.305 4.470 0.115 0.000 0.231 68 S C 0.630 175.274 174.600 0.074 0.000 1.005 68 S CA 2.928 61.174 58.200 0.077 0.000 0.949 68 S CB 0.115 63.344 63.200 0.049 0.000 0.774 68 S HN -0.246 8.024 8.310 0.016 0.049 0.510 69 S N -1.716 114.014 115.700 0.050 0.000 2.604 69 S HA 0.144 4.648 4.470 0.056 0.000 0.235 69 S C -0.662 173.976 174.600 0.063 0.000 1.043 69 S CA -0.576 57.653 58.200 0.047 0.000 0.997 69 S CB 1.473 64.683 63.200 0.018 0.000 0.956 69 S HN -0.332 7.846 8.310 0.030 0.149 0.535 70 E N 3.642 123.888 120.200 0.077 0.000 2.217 70 E HA -0.001 4.394 4.350 0.075 0.000 0.279 70 E C -1.096 175.612 176.600 0.181 0.000 1.068 70 E CA -0.868 55.591 56.400 0.098 0.000 0.882 70 E CB 0.355 30.097 29.700 0.070 0.000 1.039 70 E HN -0.559 7.843 8.360 0.069 0.000 0.418 71 T N 3.720 118.367 114.554 0.156 0.000 2.907 71 T HA 0.968 5.729 4.350 0.190 -0.297 0.284 71 T C -1.050 173.792 174.700 0.238 0.000 1.004 71 T CA -2.045 60.152 62.100 0.161 0.000 1.063 71 T CB 1.267 70.168 68.868 0.055 0.000 0.992 71 T HN -0.095 8.211 8.240 0.109 0.000 0.483 72 F N 0.932 120.860 119.950 -0.037 0.000 2.641 72 F HA 0.485 4.992 4.527 -0.033 0.000 0.308 72 F C -2.675 173.100 175.800 -0.041 0.000 1.105 72 F CA -1.988 55.983 58.000 -0.050 0.000 0.964 72 F CB 2.004 40.951 39.000 -0.088 0.000 1.294 72 F HN 0.211 8.429 8.300 -0.137 0.000 0.442 73 E N 3.360 123.542 120.200 -0.030 0.000 2.044 73 E HA -0.035 4.357 4.350 -0.202 -0.163 0.282 73 E C -1.544 175.028 176.600 -0.045 0.000 1.031 73 E CA -0.768 55.569 56.400 -0.104 0.000 0.824 73 E CB 0.506 30.186 29.700 -0.033 0.000 1.076 73 E HN 0.376 8.804 8.360 0.114 0.000 0.395 74 H N 8.068 126.959 119.070 -0.298 0.000 2.727 74 H HA 0.272 4.795 4.556 -0.056 0.000 0.330 74 H C -0.658 174.589 175.328 -0.134 0.000 0.986 74 H CA 0.151 56.088 56.048 -0.184 0.000 1.251 74 H CB 2.064 31.654 29.762 -0.288 0.000 1.493 74 H HN 0.992 9.003 8.280 -0.256 0.116 0.515 75 D N 8.401 128.548 120.400 -0.422 0.000 3.041 75 D HA -0.348 4.135 4.640 -0.262 0.000 0.220 75 D C -0.396 175.816 176.300 -0.146 0.000 1.157 75 D CA 0.816 54.647 54.000 -0.281 0.000 0.876 75 D CB -0.483 40.166 40.800 -0.253 0.000 1.107 75 D HN 0.808 8.907 8.370 -0.453 0.000 0.422 76 G N -6.527 102.199 108.800 -0.123 0.000 2.176 76 G HA2 -0.469 3.447 3.960 -0.073 0.000 0.253 76 G HA3 -0.469 3.448 3.960 -0.071 0.000 0.253 76 G C -0.591 174.258 174.900 -0.085 0.000 0.979 76 G CA 0.038 45.087 45.100 -0.084 0.000 0.641 76 G HN 0.286 8.453 8.290 -0.134 0.042 0.530 77 K N 2.088 122.423 120.400 -0.108 0.000 2.244 77 K HA 0.257 4.523 4.320 -0.089 0.000 0.260 77 K C -0.888 175.600 176.600 -0.186 0.000 0.951 77 K CA -2.083 54.135 56.287 -0.114 0.000 0.826 77 K CB 1.164 33.610 32.500 -0.090 0.000 1.108 77 K HN -0.238 7.736 8.250 -0.123 0.202 0.433 78 K N 5.981 126.282 120.400 -0.164 0.000 2.267 78 K HA 0.610 4.932 4.320 -0.326 -0.197 0.282 78 K C -0.344 176.122 176.600 -0.223 0.000 1.078 78 K CA -0.006 56.151 56.287 -0.215 0.000 0.903 78 K CB 0.193 32.626 32.500 -0.113 0.000 1.111 78 K HN 0.461 8.643 8.250 -0.112 0.000 0.475 79 V N 1.299 120.977 119.914 -0.394 0.000 3.164 79 V HA 0.672 4.728 4.120 -0.107 0.000 0.313 79 V C -1.624 174.407 176.094 -0.106 0.000 1.188 79 V CA -3.355 58.803 62.300 -0.235 0.000 1.058 79 V CB 3.436 35.126 31.823 -0.222 0.000 1.110 79 V HN 0.414 8.177 8.190 -0.712 0.000 0.453 80 T N -3.442 111.172 114.554 0.101 0.000 2.867 80 T HA 0.755 5.545 4.350 0.281 -0.271 0.282 80 T C 1.729 176.697 174.700 0.447 0.000 1.000 80 T CA -2.048 60.203 62.100 0.253 0.000 1.042 80 T CB 2.334 71.313 68.868 0.184 0.000 0.973 80 T HN -0.195 8.105 8.240 0.099 0.000 0.465 81 I N 3.786 124.665 120.570 0.514 0.000 2.361 81 I HA -0.533 4.175 4.170 0.897 0.000 0.251 81 I C 1.515 177.999 176.117 0.612 0.000 1.133 81 I CA 4.170 65.848 61.300 0.629 0.000 1.413 81 I CB -0.805 37.404 38.000 0.348 0.000 1.073 81 I HN -0.049 8.402 8.210 0.402 0.000 0.424 82 A N -0.629 122.411 122.820 0.366 0.000 1.858 82 A HA -0.381 4.034 4.320 0.159 0.000 0.216 82 A C 1.858 179.636 177.584 0.323 0.000 1.190 82 A CA 3.596 55.783 52.037 0.251 0.000 0.617 82 A CB -0.835 18.286 19.000 0.202 0.000 0.827 82 A HN 0.079 8.393 8.150 0.302 0.018 0.443 83 S N -0.354 115.574 115.700 0.380 0.000 2.428 83 S HA -0.141 4.629 4.470 0.499 0.000 0.230 83 S C 1.839 176.638 174.600 0.331 0.000 1.014 83 S CA 2.989 61.411 58.200 0.371 0.000 0.957 83 S CB 0.044 63.388 63.200 0.241 0.000 0.784 83 S HN -0.568 7.941 8.310 0.330 0.000 0.499 84 Y N 4.198 124.633 120.300 0.225 0.000 2.145 84 Y HA -0.392 4.199 4.550 0.068 0.000 0.286 84 Y C 1.604 177.553 175.900 0.082 0.000 1.145 84 Y CA 3.655 61.838 58.100 0.139 0.000 1.148 84 Y CB -0.216 38.387 38.460 0.238 0.000 0.981 84 Y HN 0.065 8.553 8.280 0.508 0.097 0.507 85 F N -2.219 117.692 119.950 -0.065 0.000 2.206 85 F HA -0.466 3.957 4.527 -0.172 0.000 0.298 85 F C 2.046 177.861 175.800 0.024 0.000 1.090 85 F CA 5.059 63.024 58.000 -0.058 0.000 1.323 85 F CB -0.270 38.799 39.000 0.114 0.000 1.028 85 F HN -0.021 8.571 8.300 0.486 0.000 0.492 86 H N 0.265 119.478 119.070 0.238 0.000 2.289 86 H HA -0.423 4.206 4.556 0.122 0.000 0.296 86 H C 3.020 178.382 175.328 0.057 0.000 1.091 86 H CA 4.189 60.312 56.048 0.126 0.000 1.274 86 H CB -0.023 29.797 29.762 0.097 0.000 1.364 86 H HN 0.122 8.522 8.280 0.200 0.000 0.490 87 S N 0.138 115.932 115.700 0.157 0.000 2.453 87 S HA -0.141 4.363 4.470 0.057 0.000 0.231 87 S C 0.885 175.451 174.600 -0.057 0.000 1.005 87 S CA 2.796 61.024 58.200 0.048 0.000 0.949 87 S CB 0.009 63.236 63.200 0.045 0.000 0.774 87 S HN 0.077 8.498 8.310 0.186 0.000 0.510 88 R N 0.290 120.694 120.500 -0.161 0.000 2.335 88 R HA 0.043 4.148 4.340 -0.391 0.000 0.223 88 R C -1.241 174.964 176.300 -0.157 0.000 0.940 88 R CA -1.214 54.648 56.100 -0.397 0.000 1.086 88 R CB -1.028 28.669 30.300 -1.006 0.000 1.073 88 R HN -0.587 7.469 8.270 -0.120 0.142 0.504 89 N N -4.351 114.365 118.700 0.027 0.000 2.815 89 N HA -0.405 4.395 4.740 0.099 0.000 0.248 89 N C -2.056 173.609 175.510 0.259 0.000 1.110 89 N CA 1.270 54.387 53.050 0.111 0.000 0.699 89 N CB -1.281 37.246 38.487 0.067 0.000 1.040 89 N HN -0.409 7.776 8.380 0.033 0.215 0.555 90 Y N -0.479 119.926 120.300 0.175 0.000 2.445 90 Y HA 0.256 4.898 4.550 0.154 0.000 0.332 90 Y C -2.900 173.072 175.900 0.120 0.000 1.037 90 Y CA -2.712 55.512 58.100 0.206 0.000 1.296 90 Y CB 2.706 41.394 38.460 0.380 0.000 1.099 90 Y HN 0.178 8.525 8.280 0.312 0.121 0.496 91 P HA 0.049 4.361 4.420 -0.181 0.000 0.274 91 P C -0.946 176.056 177.300 -0.497 0.000 1.291 91 P CA -0.541 62.439 63.100 -0.201 0.000 0.815 91 P CB 0.191 31.900 31.700 0.016 0.000 0.897 92 L N 3.952 124.906 121.223 -0.450 0.000 2.540 92 L HA -0.147 4.045 4.340 -0.246 0.000 0.276 92 L C 0.844 177.558 176.870 -0.260 0.000 1.212 92 L CA 0.397 55.065 54.840 -0.286 0.000 0.893 92 L CB -0.196 41.752 42.059 -0.185 0.000 1.138 92 L HN 0.095 7.957 8.230 -0.614 0.000 0.491 93 K N 2.246 122.469 120.400 -0.294 0.000 2.305 93 K HA -0.130 3.920 4.320 -0.451 0.000 0.199 93 K C -0.240 175.856 176.600 -0.841 0.000 1.047 93 K CA 1.888 57.840 56.287 -0.558 0.000 0.976 93 K CB 0.510 32.625 32.500 -0.641 0.000 0.765 93 K HN 0.434 8.571 8.250 -0.189 0.000 0.474 94 F N -3.214 116.721 119.950 -0.025 0.000 2.794 94 F HA 0.436 4.960 4.527 -0.005 0.000 0.353 94 F C -2.344 173.437 175.800 -0.032 0.000 1.371 94 F CA -3.138 54.853 58.000 -0.014 0.000 1.173 94 F CB -0.159 38.843 39.000 0.003 0.000 1.693 94 F HN -0.645 7.618 8.300 -0.008 0.033 0.606 95 P HA -0.116 4.309 4.420 0.009 0.000 0.225 95 P C -0.273 177.050 177.300 0.038 0.000 1.156 95 P CA 1.295 64.416 63.100 0.035 0.000 0.787 95 P CB 0.470 32.191 31.700 0.035 0.000 0.802 96 Q N -4.365 115.466 119.800 0.051 0.000 2.239 96 Q HA -0.061 4.265 4.340 -0.023 0.000 0.219 96 Q C -0.823 175.154 176.000 -0.038 0.000 0.901 96 Q CA -0.843 54.961 55.803 0.002 0.000 0.949 96 Q CB -0.762 27.986 28.738 0.016 0.000 1.038 96 Q HN -0.073 8.194 8.270 0.088 0.056 0.458 97 L N -5.590 115.626 121.223 -0.011 0.000 2.352 97 L HA 0.397 4.715 4.340 -0.036 0.000 0.269 97 L C -0.827 175.998 176.870 -0.074 0.000 1.034 97 L CA -2.171 52.657 54.840 -0.020 0.000 0.806 97 L CB 1.774 43.856 42.059 0.038 0.000 1.244 97 L HN -1.012 7.124 8.230 0.022 0.107 0.447 98 H N -1.085 117.969 119.070 -0.028 0.000 2.928 98 H HA -0.136 4.406 4.556 -0.023 0.000 0.338 98 H C 0.614 175.924 175.328 -0.030 0.000 1.047 98 H CA 2.061 58.093 56.048 -0.026 0.000 1.435 98 H CB 0.453 30.202 29.762 -0.023 0.000 1.428 98 H HN 0.121 8.505 8.280 0.172 0.000 0.590 99 C N 1.535 120.872 119.300 0.062 0.000 2.585 99 C HA -0.113 4.335 4.460 -0.021 0.000 0.406 99 C C -0.230 174.750 174.990 -0.016 0.000 1.312 99 C CA 0.543 59.558 59.018 -0.005 0.000 1.924 99 C CB 0.281 27.998 27.740 -0.039 0.000 2.578 99 C HN 0.074 8.346 8.230 0.070 0.000 0.580 100 L N 6.171 127.364 121.223 -0.051 0.000 2.462 100 L HA -0.080 4.236 4.340 -0.041 0.000 0.272 100 L C -2.027 174.778 176.870 -0.109 0.000 1.166 100 L CA 0.596 55.395 54.840 -0.069 0.000 0.880 100 L CB 0.531 42.541 42.059 -0.082 0.000 1.142 100 L HN 0.617 8.810 8.230 -0.061 0.000 0.473 101 N N 6.963 125.609 118.700 -0.089 0.000 2.621 101 N HA 0.408 5.231 4.740 -0.139 -0.166 0.237 101 N C -1.095 174.351 175.510 -0.106 0.000 0.997 101 N CA -1.128 51.860 53.050 -0.104 0.000 0.918 101 N CB 1.440 39.887 38.487 -0.068 0.000 1.122 101 N HN 0.076 8.416 8.380 -0.066 0.000 0.510 102 V N 1.606 121.428 119.914 -0.153 0.000 2.973 102 V HA 0.626 4.783 4.120 -0.073 -0.081 0.314 102 V C -0.226 175.806 176.094 -0.104 0.000 1.066 102 V CA -2.279 59.948 62.300 -0.121 0.000 1.021 102 V CB 1.377 33.114 31.823 -0.144 0.000 1.076 102 V HN 0.418 8.480 8.190 -0.213 0.000 0.462 103 G N 1.324 110.104 108.800 -0.034 0.000 2.627 103 G HA2 -0.309 3.633 3.960 -0.031 0.000 0.214 103 G HA3 -0.309 3.667 3.960 0.027 0.000 0.214 103 G C -1.526 173.363 174.900 -0.018 0.000 1.331 103 G CA -0.383 44.709 45.100 -0.012 0.000 0.891 103 G HN 0.469 8.757 8.290 -0.003 0.000 0.539 104 S N 0.922 116.615 115.700 -0.012 0.000 2.616 104 S HA 0.335 4.796 4.470 -0.015 0.000 0.277 104 S C 1.304 175.894 174.600 -0.017 0.000 1.234 104 S CA -1.495 56.697 58.200 -0.013 0.000 1.028 104 S CB 2.350 65.547 63.200 -0.006 0.000 0.988 104 S HN 0.208 8.515 8.310 -0.006 0.000 0.522 105 S N 2.581 118.271 115.700 -0.016 0.000 2.547 105 S HA -0.202 4.256 4.470 -0.021 0.000 0.235 105 S C 0.938 175.532 174.600 -0.010 0.000 0.980 105 S CA 2.115 60.305 58.200 -0.016 0.000 0.941 105 S CB -0.394 62.797 63.200 -0.013 0.000 0.763 105 S HN 0.416 8.717 8.310 -0.015 0.000 0.532 106 I N -5.644 114.922 120.570 -0.007 0.000 2.500 106 I HA -0.066 4.103 4.170 -0.002 0.000 0.252 106 I C -0.110 176.006 176.117 -0.002 0.000 1.142 106 I CA 0.785 62.084 61.300 -0.003 0.000 1.451 106 I CB 0.123 38.122 38.000 -0.001 0.000 1.093 106 I HN -0.633 7.500 8.210 -0.008 0.072 0.430 107 K N 1.057 121.453 120.400 -0.006 0.000 2.640 107 K HA 0.234 4.553 4.320 -0.001 0.000 0.245 107 K C -1.821 174.763 176.600 -0.026 0.000 0.962 107 K CA -1.335 54.948 56.287 -0.007 0.000 0.896 107 K CB 1.609 34.110 32.500 0.001 0.000 1.147 107 K HN -0.249 7.889 8.250 -0.009 0.106 0.445 108 S N 3.042 118.721 115.700 -0.034 0.000 2.465 108 S HA 0.091 4.518 4.470 -0.073 0.000 0.279 108 S C 0.278 174.807 174.600 -0.118 0.000 1.201 108 S CA -0.299 57.859 58.200 -0.069 0.000 1.053 108 S CB 0.555 63.722 63.200 -0.056 0.000 0.953 108 S HN 0.164 8.463 8.310 -0.018 0.000 0.488 109 I N 6.391 126.856 120.570 -0.176 0.000 2.297 109 I HA 0.139 4.154 4.170 -0.259 0.000 0.291 109 I C -1.549 174.375 176.117 -0.322 0.000 1.033 109 I CA -0.666 60.464 61.300 -0.283 0.000 1.253 109 I CB 0.477 38.227 38.000 -0.418 0.000 1.396 109 I HN 0.521 8.636 8.210 -0.159 0.000 0.476 110 L N 7.877 128.885 121.223 -0.359 0.000 2.272 110 L HA 0.884 5.335 4.340 -0.248 -0.259 0.289 110 L C -0.503 176.199 176.870 -0.280 0.000 1.032 110 L CA -1.107 53.542 54.840 -0.319 0.000 0.810 110 L CB 1.036 42.886 42.059 -0.349 0.000 1.205 110 L HN 0.184 8.164 8.230 -0.416 0.000 0.422 111 L N -1.183 119.910 121.223 -0.216 0.000 2.518 111 L HA 0.641 5.007 4.340 0.043 0.000 0.257 111 L C -3.206 173.571 176.870 -0.156 0.000 0.980 111 L CA -3.197 51.552 54.840 -0.152 0.000 0.837 111 L CB 1.728 43.559 42.059 -0.381 0.000 1.410 111 L HN 0.531 8.633 8.230 -0.212 0.000 0.410 112 P HA 0.280 4.649 4.420 -0.084 0.000 0.278 112 P C 0.417 177.673 177.300 -0.074 0.000 1.238 112 P CA -0.918 62.098 63.100 -0.140 0.000 0.794 112 P CB 1.295 32.872 31.700 -0.206 0.000 0.955 113 I N 2.598 123.153 120.570 -0.025 0.000 3.001 113 I HA -0.250 3.926 4.170 0.010 0.000 0.268 113 I C 0.710 176.846 176.117 0.033 0.000 1.267 113 I CA 1.302 62.605 61.300 0.006 0.000 1.472 113 I CB -0.010 37.994 38.000 0.008 0.000 1.089 113 I HN 0.267 8.464 8.210 -0.022 0.000 0.468 114 E N 0.661 120.891 120.200 0.051 0.000 2.160 114 E HA -0.261 4.159 4.350 0.116 0.000 0.195 114 E C 0.351 176.997 176.600 0.077 0.000 0.991 114 E CA 2.393 58.865 56.400 0.119 0.000 0.810 114 E CB -0.518 29.340 29.700 0.264 0.000 0.742 114 E HN 0.348 8.677 8.360 0.039 0.055 0.466 115 L N -1.303 119.932 121.223 0.020 0.000 2.728 115 L HA 0.111 4.401 4.340 -0.083 0.000 0.235 115 L C -1.485 175.422 176.870 0.062 0.000 1.197 115 L CA -0.794 54.025 54.840 -0.035 0.000 0.992 115 L CB -0.387 41.605 42.059 -0.111 0.000 1.263 115 L HN -0.739 7.467 8.230 0.012 0.030 0.484 116 C N -1.164 118.185 119.300 0.081 0.000 2.455 116 C HA 0.690 5.405 4.460 0.122 -0.182 0.320 116 C C -1.168 173.847 174.990 0.041 0.000 1.226 116 C CA -2.609 56.464 59.018 0.093 0.000 1.569 116 C CB 3.072 30.870 27.740 0.097 0.000 2.200 116 C HN -0.199 7.877 8.230 0.063 0.192 0.491 117 S N 2.308 118.021 115.700 0.021 0.000 2.503 117 S HA 0.507 5.160 4.470 0.015 -0.175 0.301 117 S C -1.696 172.885 174.600 -0.033 0.000 1.087 117 S CA -0.995 57.206 58.200 0.001 0.000 1.042 117 S CB 2.239 65.437 63.200 -0.003 0.000 1.043 117 S HN 1.010 9.219 8.310 0.026 0.117 0.489 118 I N 2.884 123.412 120.570 -0.069 0.000 2.385 118 I HA 0.171 4.266 4.170 -0.125 0.000 0.294 118 I C -1.917 174.131 176.117 -0.114 0.000 0.988 118 I CA -1.610 59.605 61.300 -0.141 0.000 1.265 118 I CB 2.775 40.591 38.000 -0.307 0.000 1.388 118 I HN 0.916 9.008 8.210 -0.048 0.089 0.480 119 E N 8.894 129.028 120.200 -0.111 0.000 2.328 119 E HA -0.149 4.165 4.350 -0.061 0.000 0.265 119 E C -1.185 175.364 176.600 -0.085 0.000 1.057 119 E CA 0.285 56.636 56.400 -0.082 0.000 0.916 119 E CB 0.171 29.825 29.700 -0.077 0.000 0.993 119 E HN 0.570 8.856 8.360 -0.123 0.000 0.446 120 E N 0.000 120.168 120.200 -0.053 0.000 2.725 120 E HA 0.000 4.317 4.350 -0.055 0.000 0.291 120 E CA 0.000 56.377 56.400 -0.038 0.000 0.976 120 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 120 E HN 0.000 8.337 8.360 -0.039 0.000 0.440