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 1nr3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRERGWSQKK IARELKTTRQ NVSAIERKAM ENIEKSRNTL DFVKSLKSPV DATA SEQUENCE RILCRRGDTL DEIIKRLLEE SNKEGIHVIH DSITLAFLIR EKASHRIVHR DATA SEQUENCE VVKSDFEIGV TRDGEIIVDL NS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.475 4.480 -0.008 0.000 0.227 1 M C 0.000 176.291 176.300 -0.015 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 R N -1.035 119.451 120.500 -0.024 0.000 4.762 2 R HA 0.203 4.527 4.340 -0.026 0.000 0.049 2 R C -1.286 174.981 176.300 -0.055 0.000 0.758 2 R CA 0.445 56.526 56.100 -0.031 0.000 1.873 2 R CB 0.879 31.164 30.300 -0.025 0.000 1.352 2 R HN -0.001 8.252 8.270 -0.027 0.000 0.427 3 E N 0.197 120.356 120.200 -0.069 0.000 2.281 3 E HA 0.438 4.702 4.350 -0.142 0.000 0.262 3 E C -1.605 174.881 176.600 -0.191 0.000 0.933 3 E CA -0.973 55.347 56.400 -0.133 0.000 0.809 3 E CB 2.595 32.221 29.700 -0.123 0.000 1.242 3 E HN -0.243 8.088 8.360 -0.047 0.000 0.418 4 R N 0.364 120.592 120.500 -0.454 0.000 2.690 4 R HA 0.195 4.431 4.340 -0.172 0.000 0.419 4 R C 0.004 174.890 176.300 -2.356 0.000 1.090 4 R CA -0.502 55.095 56.100 -0.838 0.000 1.064 4 R CB 0.687 30.452 30.300 -0.892 0.000 1.391 4 R HN 0.247 8.222 8.270 -0.492 0.000 0.586 5 G N 0.791 108.792 108.800 -1.331 0.000 4.039 5 G HA2 -0.311 3.389 3.960 -0.433 0.000 0.220 5 G HA3 -0.311 2.443 3.960 -2.010 0.000 0.220 5 G C 0.337 174.799 174.900 -0.731 0.000 1.391 5 G CA 1.000 45.392 45.100 -1.179 0.000 0.920 5 G HN 0.379 8.254 8.290 -0.605 0.052 0.599 6 W N 1.829 122.757 121.300 -0.620 0.000 1.919 6 W HA 0.217 4.746 4.660 -0.218 0.000 0.347 6 W C -1.025 175.356 176.519 -0.231 0.000 0.698 6 W CA -2.391 54.766 57.345 -0.313 0.000 2.240 6 W CB -1.412 27.894 29.460 -0.258 0.000 2.021 6 W HN -0.262 6.385 8.180 -2.459 0.058 0.527 7 S N 0.802 116.418 115.700 -0.139 0.000 2.704 7 S HA -0.078 4.374 4.470 -0.029 0.000 0.241 7 S C -0.324 174.268 174.600 -0.014 0.000 1.264 7 S CA -0.725 57.425 58.200 -0.084 0.000 1.236 7 S CB -0.308 62.800 63.200 -0.154 0.000 0.928 7 S HN -0.554 7.572 8.310 -0.212 0.057 0.492 8 Q N -0.157 119.664 119.800 0.036 0.000 2.404 8 Q HA -0.243 4.126 4.340 0.048 0.000 0.299 8 Q C -0.837 175.174 176.000 0.018 0.000 1.407 8 Q CA 0.812 56.634 55.803 0.032 0.000 0.722 8 Q CB -0.863 27.887 28.738 0.020 0.000 1.079 8 Q HN -0.330 7.908 8.270 0.083 0.081 0.366 9 K N 0.373 120.789 120.400 0.027 0.000 2.025 9 K HA -0.110 4.214 4.320 0.006 0.000 0.211 9 K C -0.004 176.610 176.600 0.023 0.000 1.029 9 K CA 1.653 57.952 56.287 0.019 0.000 0.948 9 K CB 0.341 32.856 32.500 0.025 0.000 0.768 9 K HN -0.066 8.212 8.250 0.047 0.000 0.446 10 K N -2.966 117.454 120.400 0.032 0.000 2.999 10 K HA 0.084 4.418 4.320 0.023 0.000 0.255 10 K C 1.843 178.462 176.600 0.032 0.000 1.659 10 K CA 0.160 56.464 56.287 0.029 0.000 1.029 10 K CB 0.892 33.408 32.500 0.028 0.000 2.182 10 K HN -0.176 8.100 8.250 0.042 0.000 0.396 11 I N 0.142 120.734 120.570 0.036 0.000 3.334 11 I HA -0.197 3.990 4.170 0.028 0.000 0.282 11 I C 1.069 177.211 176.117 0.041 0.000 1.313 11 I CA 1.185 62.506 61.300 0.035 0.000 1.396 11 I CB -0.686 37.335 38.000 0.036 0.000 1.054 11 I HN 0.145 8.379 8.210 0.039 0.000 0.495 12 A N 1.361 124.211 122.820 0.051 0.000 1.985 12 A HA -0.359 4.001 4.320 0.066 0.000 0.223 12 A C 1.790 179.397 177.584 0.039 0.000 1.189 12 A CA 3.185 55.258 52.037 0.060 0.000 0.658 12 A CB -0.849 18.199 19.000 0.080 0.000 0.820 12 A HN 0.404 8.586 8.150 0.051 -0.001 0.464 13 R N -3.509 117.010 120.500 0.032 0.000 2.097 13 R HA -0.413 3.940 4.340 0.022 0.000 0.236 13 R C 2.092 178.401 176.300 0.015 0.000 1.135 13 R CA 3.236 59.349 56.100 0.022 0.000 0.934 13 R CB -1.057 29.255 30.300 0.019 0.000 0.846 13 R HN -0.687 7.592 8.270 0.033 0.011 0.431 14 E N -0.582 119.629 120.200 0.017 0.000 2.204 14 E HA -0.235 4.120 4.350 0.007 0.000 0.195 14 E C 2.509 179.117 176.600 0.012 0.000 0.990 14 E CA 2.749 59.157 56.400 0.012 0.000 0.821 14 E CB -0.580 29.128 29.700 0.014 0.000 0.750 14 E HN -0.207 8.094 8.360 0.021 0.073 0.477 15 L N -1.480 119.760 121.223 0.028 0.000 1.988 15 L HA -0.292 4.096 4.340 0.080 0.000 0.207 15 L C 2.669 179.541 176.870 0.002 0.000 1.071 15 L CA 3.486 58.359 54.840 0.055 0.000 0.744 15 L CB -0.040 42.063 42.059 0.073 0.000 0.893 15 L HN -0.244 7.867 8.230 0.032 0.138 0.433 16 K N -1.615 118.764 120.400 -0.035 0.000 2.160 16 K HA -0.302 4.160 4.320 -0.122 -0.215 0.206 16 K C 2.369 178.949 176.600 -0.034 0.000 1.047 16 K CA 2.788 59.039 56.287 -0.060 0.000 0.930 16 K CB -0.979 31.503 32.500 -0.031 0.000 0.720 16 K HN 0.566 8.700 8.250 -0.019 0.105 0.450 17 T N -0.262 114.282 114.554 -0.017 0.000 2.951 17 T HA -0.183 4.158 4.350 -0.015 0.000 0.268 17 T C 0.443 175.130 174.700 -0.021 0.000 1.073 17 T CA 3.168 65.259 62.100 -0.015 0.000 1.134 17 T CB -0.178 68.685 68.868 -0.008 0.000 0.884 17 T HN -0.335 7.785 8.240 -0.009 0.115 0.479 18 T N 3.368 117.907 114.554 -0.024 0.000 2.749 18 T HA -0.070 4.256 4.350 -0.041 0.000 0.295 18 T C -1.598 173.084 174.700 -0.030 0.000 0.936 18 T CA 0.200 62.274 62.100 -0.044 0.000 1.060 18 T CB 0.158 68.970 68.868 -0.094 0.000 0.904 18 T HN -0.076 7.984 8.240 -0.016 0.171 0.500 19 R N 3.998 124.479 120.500 -0.031 0.000 2.447 19 R HA 0.056 4.392 4.340 -0.006 0.000 0.153 19 R C -0.897 175.394 176.300 -0.015 0.000 1.142 19 R CA -0.138 55.953 56.100 -0.016 0.000 0.926 19 R CB -0.685 29.604 30.300 -0.019 0.000 1.295 19 R HN 0.370 8.619 8.270 -0.035 0.000 0.683 20 Q N 2.599 122.387 119.800 -0.020 0.000 3.107 20 Q HA -0.066 4.263 4.340 -0.019 0.000 0.268 20 Q C -0.767 175.232 176.000 -0.003 0.000 1.382 20 Q CA 0.852 56.645 55.803 -0.017 0.000 0.927 20 Q CB -1.190 27.532 28.738 -0.027 0.000 1.755 20 Q HN 0.116 8.369 8.270 -0.028 0.000 0.545 21 N N -2.688 116.013 118.700 0.001 0.000 2.681 21 N HA -0.365 4.380 4.740 0.008 0.000 0.250 21 N C -1.430 174.096 175.510 0.026 0.000 1.133 21 N CA 1.472 54.528 53.050 0.010 0.000 0.732 21 N CB -0.620 37.870 38.487 0.005 0.000 1.107 21 N HN 0.415 8.740 8.380 -0.003 0.053 0.559 22 V N -5.216 114.715 119.914 0.028 0.000 5.806 22 V HA 0.004 4.160 4.120 0.061 0.000 0.274 22 V C 0.865 176.995 176.094 0.061 0.000 1.486 22 V CA -1.037 61.291 62.300 0.047 0.000 0.635 22 V CB 0.296 32.138 31.823 0.032 0.000 1.369 22 V HN -0.600 7.631 8.190 0.016 -0.031 0.377 23 S N 1.400 117.146 115.700 0.078 0.000 2.377 23 S HA -0.204 4.314 4.470 0.081 0.000 0.224 23 S C -0.198 174.436 174.600 0.056 0.000 1.042 23 S CA 2.191 60.444 58.200 0.087 0.000 1.086 23 S CB 0.244 63.527 63.200 0.138 0.000 0.995 23 S HN 0.025 8.383 8.310 0.079 0.000 0.428 24 A N -2.090 120.761 122.820 0.052 0.000 2.364 24 A HA -0.296 3.999 4.320 -0.042 0.000 0.288 24 A C 0.557 178.114 177.584 -0.045 0.000 1.433 24 A CA 0.633 52.661 52.037 -0.015 0.000 0.757 24 A CB -1.604 17.393 19.000 -0.005 0.000 1.098 24 A HN 0.275 8.488 8.150 0.105 0.000 0.380 25 I N -3.124 117.397 120.570 -0.082 0.000 2.493 25 I HA -0.495 3.699 4.170 0.040 0.000 0.254 25 I C 1.664 177.766 176.117 -0.025 0.000 1.160 25 I CA 2.424 63.715 61.300 -0.015 0.000 1.445 25 I CB -0.364 37.662 38.000 0.043 0.000 1.086 25 I HN 0.145 8.286 8.210 -0.116 0.000 0.433 26 E N -0.702 119.296 120.200 -0.336 0.000 2.028 26 E HA -0.459 3.814 4.350 -0.128 0.000 0.191 26 E C 1.653 178.232 176.600 -0.034 0.000 0.988 26 E CA 4.099 60.256 56.400 -0.405 0.000 0.799 26 E CB -0.743 28.403 29.700 -0.924 0.000 0.755 26 E HN 0.315 8.378 8.360 -0.460 0.021 0.447 27 R N -0.312 120.148 120.500 -0.066 0.000 2.066 27 R HA -0.261 4.088 4.340 0.014 0.000 0.232 27 R C 2.219 178.538 176.300 0.031 0.000 1.131 27 R CA 2.915 59.013 56.100 -0.003 0.000 0.955 27 R CB -0.468 29.822 30.300 -0.016 0.000 0.851 27 R HN -0.137 8.060 8.270 -0.122 0.000 0.432 28 K N -1.679 118.739 120.400 0.029 0.000 1.991 28 K HA -0.285 4.058 4.320 0.038 0.000 0.212 28 K C 2.641 179.286 176.600 0.075 0.000 1.049 28 K CA 2.767 59.082 56.287 0.047 0.000 0.932 28 K CB -0.508 32.019 32.500 0.044 0.000 0.717 28 K HN 0.119 8.265 8.250 0.009 0.109 0.441 29 A N 0.542 123.431 122.820 0.114 0.000 1.869 29 A HA -0.359 4.035 4.320 0.123 0.000 0.218 29 A C 2.220 179.883 177.584 0.131 0.000 1.203 29 A CA 3.097 55.227 52.037 0.155 0.000 0.638 29 A CB -0.864 18.304 19.000 0.280 0.000 0.831 29 A HN 0.243 8.339 8.150 0.118 0.126 0.450 30 M N -4.780 114.906 119.600 0.144 0.000 2.358 30 M HA -0.239 4.308 4.480 0.112 0.000 0.264 30 M C 1.551 177.894 176.300 0.072 0.000 1.064 30 M CA 2.736 58.102 55.300 0.111 0.000 1.093 30 M CB -0.054 32.615 32.600 0.115 0.000 1.401 30 M HN -0.280 8.111 8.290 0.170 0.000 0.440 31 E N 0.305 120.543 120.200 0.063 0.000 2.705 31 E HA -0.125 4.248 4.350 0.039 0.000 0.272 31 E C -1.183 175.441 176.600 0.041 0.000 1.528 31 E CA -0.340 56.086 56.400 0.044 0.000 1.750 31 E CB -1.737 27.984 29.700 0.036 0.000 1.439 31 E HN -0.238 7.963 8.360 0.070 0.202 0.449 32 N N -2.450 116.277 118.700 0.044 0.000 2.696 32 N HA -0.417 4.346 4.740 0.039 0.000 0.249 32 N C -0.518 175.013 175.510 0.036 0.000 1.090 32 N CA 1.334 54.406 53.050 0.037 0.000 0.716 32 N CB -1.561 36.943 38.487 0.028 0.000 1.020 32 N HN 0.078 8.383 8.380 0.050 0.105 0.548 33 I N -1.883 118.715 120.570 0.046 0.000 3.003 33 I HA -0.303 3.889 4.170 0.037 0.000 0.294 33 I C 0.592 176.730 176.117 0.036 0.000 1.237 33 I CA 1.750 63.076 61.300 0.044 0.000 1.417 33 I CB 0.634 38.669 38.000 0.058 0.000 1.340 33 I HN -0.500 7.730 8.210 0.057 0.014 0.594 34 E N 5.211 125.429 120.200 0.029 0.000 3.072 34 E HA 0.024 4.386 4.350 0.022 0.000 0.281 34 E C -1.456 175.155 176.600 0.019 0.000 1.161 34 E CA 0.193 56.606 56.400 0.022 0.000 2.012 34 E CB 0.945 30.656 29.700 0.018 0.000 2.263 34 E HN 0.506 8.883 8.360 0.029 0.000 1.016 35 K N -1.469 118.943 120.400 0.018 0.000 2.429 35 K HA 0.233 4.565 4.320 0.020 0.000 0.286 35 K C -1.557 175.053 176.600 0.016 0.000 1.592 35 K CA 0.359 56.656 56.287 0.017 0.000 0.894 35 K CB 0.047 32.555 32.500 0.014 0.000 1.417 35 K HN -0.009 8.252 8.250 0.019 0.000 0.457 36 S N 1.291 117.001 115.700 0.018 0.000 4.471 36 S HA 0.018 4.494 4.470 0.011 0.000 0.191 36 S C 0.672 175.279 174.600 0.013 0.000 1.128 36 S CA 0.067 58.275 58.200 0.013 0.000 1.153 36 S CB 0.573 63.780 63.200 0.011 0.000 1.583 36 S HN -0.111 8.212 8.310 0.022 0.000 0.590 37 R N 2.505 123.015 120.500 0.016 0.000 2.168 37 R HA -0.180 4.163 4.340 0.004 0.000 0.242 37 R C -0.143 176.169 176.300 0.020 0.000 1.123 37 R CA 1.605 57.714 56.100 0.015 0.000 0.928 37 R CB -0.093 30.222 30.300 0.025 0.000 0.873 37 R HN -0.051 8.230 8.270 0.018 0.000 0.434 38 N N -3.093 115.631 118.700 0.040 0.000 2.920 38 N HA -0.150 4.627 4.740 0.060 0.000 0.247 38 N C 0.363 175.938 175.510 0.109 0.000 1.123 38 N CA 0.369 53.456 53.050 0.063 0.000 0.711 38 N CB -0.469 38.048 38.487 0.050 0.000 1.065 38 N HN 0.047 8.451 8.380 0.040 0.000 0.554 39 T N 0.751 115.365 114.554 0.099 0.000 2.612 39 T HA -0.287 4.176 4.350 0.189 0.000 0.251 39 T C 1.031 175.823 174.700 0.153 0.000 1.090 39 T CA 4.598 66.783 62.100 0.140 0.000 1.198 39 T CB 0.071 68.996 68.868 0.094 0.000 0.878 39 T HN -0.215 8.069 8.240 0.072 0.000 0.401 40 L N -2.826 118.453 121.223 0.093 0.000 2.263 40 L HA -0.337 4.036 4.340 0.055 0.000 0.216 40 L C 1.220 178.121 176.870 0.051 0.000 1.111 40 L CA 3.022 57.898 54.840 0.061 0.000 0.773 40 L CB -0.757 41.329 42.059 0.045 0.000 0.906 40 L HN 0.128 8.406 8.230 0.079 0.000 0.439 41 D N -0.956 119.491 120.400 0.078 0.000 2.077 41 D HA -0.262 4.401 4.640 0.038 0.000 0.196 41 D C 1.842 178.203 176.300 0.100 0.000 0.986 41 D CA 3.498 57.542 54.000 0.073 0.000 0.829 41 D CB -0.085 40.763 40.800 0.080 0.000 0.983 41 D HN -0.169 8.219 8.370 0.090 0.036 0.453 42 F N 1.178 121.132 119.950 0.007 0.000 2.154 42 F HA -0.355 4.175 4.527 0.006 0.000 0.301 42 F C 1.774 177.579 175.800 0.008 0.000 1.087 42 F CA 2.513 60.517 58.000 0.007 0.000 1.274 42 F CB -0.027 38.977 39.000 0.007 0.000 1.009 42 F HN -0.312 8.049 8.300 0.294 0.115 0.485 43 V N -1.945 117.827 119.914 -0.238 0.000 2.951 43 V HA -0.282 3.462 4.120 -0.625 0.000 0.255 43 V C 1.604 177.585 176.094 -0.188 0.000 1.088 43 V CA 2.450 64.549 62.300 -0.334 0.000 1.109 43 V CB -0.442 31.295 31.823 -0.143 0.000 0.724 43 V HN -0.074 8.034 8.190 0.013 0.090 0.471 44 K N -0.189 120.154 120.400 -0.096 0.000 2.057 44 K HA -0.312 3.975 4.320 -0.054 0.000 0.206 44 K C 2.713 179.273 176.600 -0.067 0.000 1.050 44 K CA 3.518 59.771 56.287 -0.057 0.000 0.935 44 K CB -0.330 32.157 32.500 -0.021 0.000 0.715 44 K HN -0.723 7.241 8.250 -0.052 0.255 0.439 45 S N 0.007 115.662 115.700 -0.075 0.000 2.380 45 S HA -0.277 4.176 4.470 -0.028 0.000 0.229 45 S C 1.499 176.050 174.600 -0.081 0.000 1.043 45 S CA 2.835 60.999 58.200 -0.060 0.000 1.038 45 S CB -0.289 62.885 63.200 -0.043 0.000 0.872 45 S HN -0.467 7.799 8.310 -0.072 0.000 0.456 46 L N -1.648 119.492 121.223 -0.139 0.000 1.991 46 L HA -0.337 3.937 4.340 -0.111 0.000 0.221 46 L C 0.639 177.466 176.870 -0.071 0.000 1.079 46 L CA 2.658 57.426 54.840 -0.121 0.000 0.778 46 L CB 0.020 41.984 42.059 -0.159 0.000 0.893 46 L HN -0.579 7.528 8.230 -0.210 -0.003 0.437 47 K N -5.180 115.183 120.400 -0.062 0.000 3.077 47 K HA -0.368 3.931 4.320 -0.035 0.000 0.264 47 K C -0.962 175.617 176.600 -0.034 0.000 1.008 47 K CA 0.355 56.619 56.287 -0.039 0.000 0.740 47 K CB -1.315 31.169 32.500 -0.026 0.000 1.273 47 K HN -0.530 7.676 8.250 -0.073 0.000 0.477 48 S N -1.011 114.665 115.700 -0.041 0.000 2.580 48 S HA 0.158 4.610 4.470 -0.031 0.000 0.274 48 S C -1.265 173.320 174.600 -0.026 0.000 1.329 48 S CA -1.236 56.943 58.200 -0.034 0.000 1.036 48 S CB 0.992 64.169 63.200 -0.039 0.000 0.919 48 S HN -0.076 8.208 8.310 -0.051 -0.004 0.515 49 P HA 0.018 4.521 4.420 -0.018 -0.094 0.275 49 P C -1.611 175.678 177.300 -0.019 0.000 1.228 49 P CA -0.514 62.574 63.100 -0.019 0.000 0.786 49 P CB 0.685 32.374 31.700 -0.018 0.000 0.927 50 V N -0.528 119.375 119.914 -0.018 0.000 3.216 50 V HA 0.411 4.792 4.120 -0.018 -0.272 0.302 50 V C -1.634 174.448 176.094 -0.019 0.000 1.286 50 V CA -2.046 60.244 62.300 -0.017 0.000 1.048 50 V CB 5.125 36.939 31.823 -0.015 0.000 1.081 50 V HN 0.932 8.994 8.190 -0.018 0.117 0.442 51 R N 2.048 122.537 120.500 -0.018 0.000 2.561 51 R HA 0.384 4.709 4.340 -0.025 0.000 0.266 51 R C -1.803 174.486 176.300 -0.017 0.000 1.091 51 R CA -0.379 55.707 56.100 -0.022 0.000 0.927 51 R CB 2.968 33.252 30.300 -0.025 0.000 1.240 51 R HN 0.139 8.399 8.270 -0.016 0.000 0.449 52 I N -1.096 119.464 120.570 -0.017 0.000 2.841 52 I HA 0.506 4.672 4.170 -0.007 0.000 0.298 52 I C -3.319 172.795 176.117 -0.006 0.000 1.304 52 I CA -1.527 59.770 61.300 -0.006 0.000 1.019 52 I CB 4.051 42.053 38.000 0.005 0.000 1.282 52 I HN 0.873 9.069 8.210 -0.024 0.000 0.432 53 L N 0.844 122.069 121.223 0.004 0.000 2.334 53 L HA 0.325 4.661 4.340 -0.007 0.000 0.275 53 L C -1.381 175.519 176.870 0.051 0.000 1.036 53 L CA -0.712 54.136 54.840 0.013 0.000 0.807 53 L CB 2.214 44.279 42.059 0.009 0.000 1.231 53 L HN 0.197 8.431 8.230 0.007 0.000 0.438 54 C N 4.177 123.533 119.300 0.094 0.000 2.411 54 C HA 0.284 4.803 4.460 0.099 0.000 0.330 54 C C -1.582 173.487 174.990 0.132 0.000 1.224 54 C CA -2.151 56.948 59.018 0.134 0.000 1.770 54 C CB 2.220 30.091 27.740 0.219 0.000 2.297 54 C HN 0.572 8.733 8.230 0.098 0.128 0.507 55 R N 4.514 125.070 120.500 0.094 0.000 3.076 55 R HA 0.248 4.641 4.340 0.088 0.000 0.239 55 R C -1.646 174.689 176.300 0.057 0.000 1.392 55 R CA -1.866 54.279 56.100 0.074 0.000 1.044 55 R CB 3.593 33.924 30.300 0.052 0.000 1.389 55 R HN 0.151 8.470 8.270 0.082 0.000 0.498 56 R N -2.472 118.052 120.500 0.040 0.000 2.504 56 R HA -0.179 4.172 4.340 0.020 0.000 0.291 56 R C 1.756 178.072 176.300 0.026 0.000 0.974 56 R CA 0.733 56.848 56.100 0.026 0.000 1.077 56 R CB -0.172 30.140 30.300 0.019 0.000 0.926 56 R HN 0.161 8.454 8.270 0.039 0.000 0.407 57 G N 4.854 113.667 108.800 0.020 0.000 2.507 57 G HA2 -0.414 3.565 3.960 0.032 0.000 0.221 57 G HA3 -0.414 3.556 3.960 0.017 0.000 0.221 57 G C 1.289 176.201 174.900 0.020 0.000 1.119 57 G CA 1.878 46.991 45.100 0.023 0.000 0.751 57 G HN 0.723 9.020 8.290 0.012 0.000 0.574 58 D N -0.707 119.703 120.400 0.015 0.000 2.311 58 D HA -0.151 4.497 4.640 0.013 0.000 0.212 58 D C 1.273 177.583 176.300 0.017 0.000 0.972 58 D CA 2.493 56.501 54.000 0.014 0.000 0.887 58 D CB -0.075 40.731 40.800 0.011 0.000 0.915 58 D HN 0.146 8.504 8.370 0.013 0.020 0.497 59 T N -1.340 113.227 114.554 0.021 0.000 3.084 59 T HA 0.297 4.783 4.350 0.019 -0.124 0.270 59 T C 0.404 175.121 174.700 0.027 0.000 1.008 59 T CA -0.920 61.194 62.100 0.022 0.000 0.900 59 T CB 0.744 69.625 68.868 0.022 0.000 1.084 59 T HN 0.279 8.335 8.240 0.023 0.198 0.538 60 L N 3.283 124.524 121.223 0.031 0.000 2.051 60 L HA -0.410 3.955 4.340 0.042 0.000 0.214 60 L C 0.285 177.176 176.870 0.035 0.000 1.076 60 L CA 4.071 58.933 54.840 0.037 0.000 0.758 60 L CB -0.200 41.883 42.059 0.040 0.000 0.890 60 L HN 0.497 8.507 8.230 0.028 0.237 0.433 61 D N -2.337 118.080 120.400 0.029 0.000 2.092 61 D HA -0.423 4.235 4.640 0.031 0.000 0.193 61 D C 2.371 178.685 176.300 0.024 0.000 0.994 61 D CA 3.565 57.581 54.000 0.027 0.000 0.828 61 D CB -1.172 39.641 40.800 0.022 0.000 0.963 61 D HN 0.056 8.442 8.370 0.027 0.001 0.450 62 E N -0.099 120.113 120.200 0.021 0.000 2.107 62 E HA -0.189 4.170 4.350 0.015 0.000 0.191 62 E C 2.418 179.029 176.600 0.018 0.000 0.982 62 E CA 2.217 58.627 56.400 0.017 0.000 0.809 62 E CB -0.025 29.684 29.700 0.015 0.000 0.756 62 E HN -0.947 7.352 8.360 0.021 0.073 0.459 63 I N 0.697 121.281 120.570 0.024 0.000 2.454 63 I HA -0.386 3.798 4.170 0.024 0.000 0.254 63 I C 1.544 177.677 176.117 0.027 0.000 1.156 63 I CA 2.077 63.393 61.300 0.028 0.000 1.433 63 I CB -0.473 37.549 38.000 0.037 0.000 1.082 63 I HN 0.894 8.909 8.210 0.027 0.211 0.432 64 I N -0.580 120.007 120.570 0.029 0.000 2.226 64 I HA -0.665 3.527 4.170 0.036 0.000 0.245 64 I C 1.645 177.770 176.117 0.013 0.000 1.100 64 I CA 4.943 66.261 61.300 0.029 0.000 1.374 64 I CB -0.512 37.510 38.000 0.036 0.000 1.057 64 I HN 0.242 8.343 8.210 0.030 0.127 0.413 65 K N -0.894 119.511 120.400 0.008 0.000 2.097 65 K HA -0.379 3.932 4.320 -0.014 0.000 0.205 65 K C 2.473 179.068 176.600 -0.009 0.000 1.050 65 K CA 3.431 59.715 56.287 -0.005 0.000 0.938 65 K CB -0.360 32.139 32.500 -0.001 0.000 0.718 65 K HN -0.491 7.673 8.250 0.012 0.093 0.442 66 R N -1.018 119.482 120.500 0.000 0.000 2.115 66 R HA -0.234 4.103 4.340 -0.005 0.000 0.226 66 R C 2.755 179.053 176.300 -0.003 0.000 1.100 66 R CA 2.809 58.908 56.100 -0.001 0.000 0.980 66 R CB -0.084 30.221 30.300 0.007 0.000 0.875 66 R HN -0.364 7.824 8.270 0.007 0.086 0.445 67 L N -1.358 119.867 121.223 0.004 0.000 1.994 67 L HA -0.286 4.057 4.340 0.006 0.000 0.208 67 L C 2.007 178.870 176.870 -0.011 0.000 1.071 67 L CA 3.397 58.240 54.840 0.005 0.000 0.745 67 L CB -0.402 41.670 42.059 0.021 0.000 0.892 67 L HN 0.462 8.491 8.230 0.010 0.207 0.431 68 L N -2.584 118.627 121.223 -0.021 0.000 2.021 68 L HA -0.433 3.878 4.340 -0.048 0.000 0.215 68 L C 1.466 178.300 176.870 -0.061 0.000 1.074 68 L CA 3.885 58.694 54.840 -0.051 0.000 0.760 68 L CB -1.121 40.892 42.059 -0.076 0.000 0.889 68 L HN 0.169 8.390 8.230 -0.014 0.000 0.433 69 E N -2.504 117.668 120.200 -0.048 0.000 2.267 69 E HA -0.321 3.995 4.350 -0.058 0.000 0.197 69 E C 1.878 178.458 176.600 -0.034 0.000 0.998 69 E CA 2.550 58.925 56.400 -0.043 0.000 0.830 69 E CB -0.500 29.183 29.700 -0.029 0.000 0.751 69 E HN -0.514 7.828 8.360 -0.037 -0.004 0.491 70 E N -2.738 117.446 120.200 -0.026 0.000 2.127 70 E HA -0.037 4.301 4.350 -0.020 0.000 0.191 70 E C 1.735 178.322 176.600 -0.023 0.000 0.964 70 E CA 1.799 58.187 56.400 -0.020 0.000 0.832 70 E CB 0.967 30.660 29.700 -0.012 0.000 0.790 70 E HN 0.169 8.322 8.360 -0.024 0.193 0.465 71 S N 0.473 116.158 115.700 -0.025 0.000 2.324 71 S HA -0.109 4.349 4.470 -0.020 0.000 0.210 71 S C 1.895 176.471 174.600 -0.041 0.000 1.027 71 S CA 2.790 60.975 58.200 -0.025 0.000 0.945 71 S CB -0.123 63.070 63.200 -0.013 0.000 0.908 71 S HN 0.640 8.744 8.310 -0.025 0.192 0.496 72 N N 2.229 120.890 118.700 -0.064 0.000 2.242 72 N HA -0.357 4.329 4.740 -0.091 0.000 0.191 72 N C 1.102 176.565 175.510 -0.078 0.000 1.005 72 N CA 2.283 55.273 53.050 -0.101 0.000 0.877 72 N CB -0.198 38.181 38.487 -0.181 0.000 0.983 72 N HN -0.002 8.259 8.380 -0.064 0.081 0.439 73 K N -3.016 117.349 120.400 -0.059 0.000 2.026 73 K HA -0.199 4.095 4.320 -0.043 0.000 0.208 73 K C 1.179 177.762 176.600 -0.029 0.000 1.048 73 K CA 1.881 58.144 56.287 -0.041 0.000 0.929 73 K CB 0.010 32.491 32.500 -0.032 0.000 0.713 73 K HN -0.556 7.629 8.250 -0.055 0.032 0.439 74 E N -3.354 116.830 120.200 -0.027 0.000 2.501 74 E HA 0.077 4.415 4.350 -0.019 0.000 0.200 74 E C -0.332 176.254 176.600 -0.024 0.000 1.016 74 E CA -0.278 56.109 56.400 -0.022 0.000 0.921 74 E CB 0.795 30.483 29.700 -0.020 0.000 1.034 74 E HN 0.032 8.279 8.360 -0.029 0.095 0.468 75 G N -0.025 108.758 108.800 -0.027 0.000 3.211 75 G HA2 0.181 4.127 3.960 -0.023 0.000 0.262 75 G HA3 0.181 4.126 3.960 -0.025 0.000 0.262 75 G C -1.964 172.924 174.900 -0.020 0.000 1.352 75 G CA -0.603 44.482 45.100 -0.025 0.000 1.004 75 G HN -0.338 7.789 8.290 -0.035 0.143 0.559 76 I N -1.190 119.373 120.570 -0.012 0.000 2.499 76 I HA 0.045 4.231 4.170 0.025 0.000 0.296 76 I C -0.825 175.297 176.117 0.008 0.000 0.992 76 I CA -1.788 59.520 61.300 0.013 0.000 1.297 76 I CB 3.133 41.147 38.000 0.022 0.000 1.410 76 I HN -0.195 8.008 8.210 -0.012 0.000 0.507 77 H N 7.148 126.193 119.070 -0.042 0.000 3.327 77 H HA -0.210 4.452 4.556 -0.053 -0.137 0.229 77 H C -1.225 174.043 175.328 -0.100 0.000 0.895 77 H CA 1.426 57.440 56.048 -0.058 0.000 1.380 77 H CB -1.311 28.423 29.762 -0.046 0.000 1.545 77 H HN 0.220 8.594 8.280 0.157 0.000 0.509 78 V N 3.878 123.720 119.914 -0.119 0.000 2.841 78 V HA 0.179 4.167 4.120 -0.221 0.000 0.310 78 V C -1.664 174.291 176.094 -0.231 0.000 1.090 78 V CA -2.009 60.159 62.300 -0.221 0.000 0.930 78 V CB 3.666 35.332 31.823 -0.262 0.000 1.014 78 V HN 0.367 8.924 8.190 -0.207 -0.492 0.425 79 I N -1.411 118.990 120.570 -0.282 0.000 3.266 79 I HA 0.292 4.400 4.170 -0.103 0.000 0.346 79 I C -1.551 174.514 176.117 -0.087 0.000 1.458 79 I CA -1.505 59.710 61.300 -0.141 0.000 0.997 79 I CB -0.154 37.808 38.000 -0.063 0.000 1.733 79 I HN -0.083 7.879 8.210 -0.412 0.000 0.507 80 H N 0.934 119.991 119.070 -0.021 0.000 2.509 80 H HA 0.203 4.739 4.556 -0.034 0.000 0.359 80 H C -1.044 174.287 175.328 0.005 0.000 1.253 80 H CA -0.154 55.883 56.048 -0.019 0.000 1.373 80 H CB 1.953 31.703 29.762 -0.020 0.000 1.555 80 H HN -0.291 7.863 8.280 -0.120 0.055 0.586 81 D N -2.548 117.954 120.400 0.169 0.000 2.326 81 D HA 0.244 4.938 4.640 0.091 0.000 0.248 81 D C 0.092 176.458 176.300 0.110 0.000 1.001 81 D CA -0.751 53.316 54.000 0.111 0.000 0.961 81 D CB 2.570 43.426 40.800 0.095 0.000 1.183 81 D HN -0.075 8.393 8.370 0.163 0.000 0.502 82 S N 1.347 117.102 115.700 0.091 0.000 2.399 82 S HA -0.251 4.272 4.470 0.088 0.000 0.231 82 S C 2.231 176.895 174.600 0.108 0.000 1.022 82 S CA 3.604 61.858 58.200 0.091 0.000 0.983 82 S CB 0.237 63.486 63.200 0.082 0.000 0.803 82 S HN 0.594 8.952 8.310 0.079 0.000 0.480 83 I N -1.659 118.978 120.570 0.112 0.000 2.439 83 I HA -0.283 3.965 4.170 0.129 0.000 0.251 83 I C 1.885 178.114 176.117 0.186 0.000 1.139 83 I CA 3.078 64.455 61.300 0.128 0.000 1.438 83 I CB -0.291 37.767 38.000 0.096 0.000 1.085 83 I HN -0.163 8.091 8.210 0.100 0.015 0.427 84 T N 2.731 117.398 114.554 0.189 0.000 2.942 84 T HA -0.241 4.410 4.350 0.501 0.000 0.265 84 T C 1.397 176.216 174.700 0.199 0.000 1.062 84 T CA 4.555 66.813 62.100 0.262 0.000 1.139 84 T CB -0.035 68.880 68.868 0.079 0.000 0.883 84 T HN -0.889 7.327 8.240 0.146 0.112 0.468 85 L N 1.153 122.455 121.223 0.133 0.000 2.046 85 L HA -0.346 4.042 4.340 0.081 0.000 0.208 85 L C 1.430 178.366 176.870 0.111 0.000 1.077 85 L CA 3.605 58.508 54.840 0.104 0.000 0.747 85 L CB -1.059 41.053 42.059 0.089 0.000 0.896 85 L HN 0.544 8.656 8.230 0.128 0.195 0.432 86 A N -0.472 122.425 122.820 0.128 0.000 1.902 86 A HA -0.314 4.018 4.320 0.022 0.000 0.217 86 A C 1.957 179.618 177.584 0.129 0.000 1.181 86 A CA 3.304 55.396 52.037 0.092 0.000 0.623 86 A CB -0.950 18.110 19.000 0.100 0.000 0.818 86 A HN -0.428 7.807 8.150 0.142 -0.000 0.443 87 F N -0.433 119.564 119.950 0.078 0.000 2.098 87 F HA -0.278 4.270 4.527 0.035 0.000 0.294 87 F C 1.768 177.657 175.800 0.149 0.000 1.107 87 F CA 4.005 62.066 58.000 0.102 0.000 1.234 87 F CB 0.546 39.635 39.000 0.148 0.000 1.002 87 F HN -0.845 7.630 8.300 0.419 0.077 0.472 88 L N -1.388 120.064 121.223 0.380 0.000 2.042 88 L HA -0.395 4.106 4.340 0.267 0.000 0.210 88 L C 2.218 179.139 176.870 0.085 0.000 1.076 88 L CA 3.576 58.534 54.840 0.197 0.000 0.749 88 L CB -0.602 41.472 42.059 0.026 0.000 0.893 88 L HN 0.810 9.146 8.230 0.397 0.132 0.432 89 I N -0.988 119.618 120.570 0.061 0.000 2.163 89 I HA -0.673 3.504 4.170 0.012 0.000 0.240 89 I C 1.644 177.743 176.117 -0.031 0.000 1.081 89 I CA 4.031 65.338 61.300 0.012 0.000 1.353 89 I CB -0.211 37.793 38.000 0.006 0.000 1.054 89 I HN 0.545 8.676 8.210 0.087 0.130 0.407 90 R N -0.802 119.662 120.500 -0.059 0.000 2.178 90 R HA -0.408 4.038 4.340 -0.107 -0.170 0.257 90 R C 2.395 178.616 176.300 -0.130 0.000 1.163 90 R CA 3.155 59.181 56.100 -0.125 0.000 0.981 90 R CB -0.385 29.780 30.300 -0.224 0.000 0.878 90 R HN 0.119 8.243 8.270 -0.036 0.124 0.454 91 E N -3.675 116.469 120.200 -0.092 0.000 2.046 91 E HA -0.172 4.120 4.350 -0.096 0.000 0.190 91 E C 1.055 177.621 176.600 -0.056 0.000 0.982 91 E CA 2.466 58.827 56.400 -0.065 0.000 0.800 91 E CB 0.307 30.008 29.700 0.002 0.000 0.756 91 E HN -0.503 7.705 8.360 -0.057 0.119 0.449 92 K N -4.829 115.548 120.400 -0.037 0.000 2.444 92 K HA -0.014 4.285 4.320 -0.035 0.000 0.193 92 K C -0.521 176.043 176.600 -0.060 0.000 1.024 92 K CA 0.264 56.529 56.287 -0.036 0.000 1.077 92 K CB 0.778 33.271 32.500 -0.012 0.000 0.833 92 K HN -0.183 7.963 8.250 -0.022 0.091 0.517 93 A N -0.972 121.796 122.820 -0.086 0.000 2.601 93 A HA 0.294 4.526 4.320 -0.148 0.000 0.292 93 A C -0.751 176.758 177.584 -0.126 0.000 1.284 93 A CA -0.029 51.946 52.037 -0.103 0.000 0.893 93 A CB 1.198 20.173 19.000 -0.042 0.000 1.440 93 A HN 0.154 8.062 8.150 -0.088 0.189 0.510 94 S N 2.284 117.852 115.700 -0.219 0.000 2.607 94 S HA -0.145 4.269 4.470 -0.131 -0.023 0.224 94 S C -0.108 174.439 174.600 -0.088 0.000 0.969 94 S CA 1.444 59.539 58.200 -0.176 0.000 0.927 94 S CB -0.315 62.767 63.200 -0.197 0.000 0.772 94 S HN 0.351 8.476 8.310 -0.308 0.000 0.533 95 H N 2.745 121.799 119.070 -0.026 0.000 2.283 95 H HA 0.029 4.578 4.556 -0.011 0.000 0.323 95 H C -0.249 175.071 175.328 -0.013 0.000 1.088 95 H CA 0.979 57.018 56.048 -0.015 0.000 1.511 95 H CB 0.563 30.318 29.762 -0.012 0.000 1.473 95 H HN -0.420 7.699 8.280 -0.124 0.087 0.564 96 R N 0.047 120.628 120.500 0.135 0.000 2.215 96 R HA 0.136 4.508 4.340 0.055 0.000 0.336 96 R C -1.427 174.866 176.300 -0.012 0.000 0.996 96 R CA -0.666 55.465 56.100 0.051 0.000 0.847 96 R CB 0.015 30.341 30.300 0.043 0.000 1.127 96 R HN -0.027 8.342 8.270 0.165 0.000 0.465 97 I N 1.396 121.919 120.570 -0.078 0.000 3.100 97 I HA 0.198 4.313 4.170 -0.092 0.000 0.312 97 I C -0.982 174.967 176.117 -0.280 0.000 1.063 97 I CA -1.877 59.331 61.300 -0.155 0.000 1.031 97 I CB 1.860 39.766 38.000 -0.158 0.000 1.243 97 I HN -0.026 8.137 8.210 -0.078 0.000 0.483 98 V N 1.951 121.727 119.914 -0.230 0.000 2.617 98 V HA 0.090 4.122 4.120 -0.146 0.000 0.298 98 V C -1.850 174.093 176.094 -0.252 0.000 1.048 98 V CA -1.226 60.968 62.300 -0.176 0.000 0.964 98 V CB 1.313 33.116 31.823 -0.033 0.000 1.004 98 V HN 0.050 8.152 8.190 -0.145 0.000 0.466 99 H N 5.316 124.473 119.070 0.145 0.000 2.858 99 H HA 0.205 4.816 4.556 0.091 0.000 0.318 99 H C -1.146 174.259 175.328 0.127 0.000 1.419 99 H CA -1.511 54.608 56.048 0.119 0.000 1.373 99 H CB 2.957 32.777 29.762 0.097 0.000 1.915 99 H HN -0.096 8.284 8.280 0.167 0.000 0.704 100 R N -0.041 120.588 120.500 0.216 0.000 2.533 100 R HA 0.341 4.777 4.340 0.160 0.000 0.288 100 R C -1.905 174.403 176.300 0.014 0.000 1.039 100 R CA -1.064 55.108 56.100 0.119 0.000 0.909 100 R CB 1.838 32.198 30.300 0.101 0.000 1.195 100 R HN 0.137 8.534 8.270 0.212 0.000 0.438 101 V N 1.436 121.325 119.914 -0.041 0.000 2.715 101 V HA 0.287 4.343 4.120 -0.107 0.000 0.310 101 V C -0.921 175.144 176.094 -0.047 0.000 1.054 101 V CA -1.427 60.804 62.300 -0.115 0.000 0.928 101 V CB 2.693 34.337 31.823 -0.298 0.000 1.007 101 V HN 0.220 8.415 8.190 0.009 0.000 0.437 102 V N 8.054 127.939 119.914 -0.047 0.000 2.315 102 V HA 0.340 4.506 4.120 -0.006 -0.050 0.265 102 V C -1.563 174.516 176.094 -0.026 0.000 1.019 102 V CA 0.115 62.402 62.300 -0.021 0.000 0.824 102 V CB -0.058 31.758 31.823 -0.010 0.000 1.072 102 V HN 0.534 8.686 8.190 -0.064 0.000 0.448 103 K N 3.956 124.342 120.400 -0.023 0.000 2.256 103 K HA 0.099 4.412 4.320 -0.012 0.000 0.130 103 K C -0.549 176.046 176.600 -0.008 0.000 2.157 103 K CA 0.329 56.605 56.287 -0.020 0.000 1.240 103 K CB 0.478 32.958 32.500 -0.034 0.000 2.378 103 K HN 0.160 8.400 8.250 -0.018 0.000 0.491 104 S N -1.230 114.465 115.700 -0.008 0.000 2.732 104 S HA 0.214 4.698 4.470 0.024 0.000 0.293 104 S C -1.944 172.692 174.600 0.060 0.000 1.159 104 S CA -1.051 57.162 58.200 0.022 0.000 0.847 104 S CB 1.885 65.098 63.200 0.022 0.000 1.169 104 S HN -0.702 7.590 8.310 -0.030 0.000 0.501 105 D N 1.000 121.457 120.400 0.094 0.000 2.256 105 D HA 0.107 4.819 4.640 0.119 0.000 0.250 105 D C -1.573 174.886 176.300 0.265 0.000 1.093 105 D CA 0.186 54.266 54.000 0.133 0.000 0.882 105 D CB 0.997 41.851 40.800 0.091 0.000 1.185 105 D HN 0.046 8.465 8.370 0.082 0.000 0.437 106 F N 3.616 123.578 119.950 0.020 0.000 2.650 106 F HA 0.743 5.459 4.527 0.022 -0.177 0.320 106 F C -1.736 174.077 175.800 0.022 0.000 1.091 106 F CA -2.066 55.948 58.000 0.024 0.000 0.962 106 F CB 5.298 44.317 39.000 0.033 0.000 1.363 106 F HN 0.567 9.021 8.300 0.256 0.000 0.482 107 E N -0.341 119.627 120.200 -0.386 0.000 2.343 107 E HA 0.317 4.607 4.350 -0.099 0.000 0.278 107 E C -2.236 174.150 176.600 -0.358 0.000 0.910 107 E CA -0.568 55.680 56.400 -0.253 0.000 0.757 107 E CB 4.990 34.587 29.700 -0.173 0.000 1.218 107 E HN 0.501 8.212 8.360 -1.082 0.000 0.435 108 I N -0.144 120.328 120.570 -0.164 0.000 2.686 108 I HA 1.014 5.332 4.170 -0.177 -0.255 0.295 108 I C -1.455 174.619 176.117 -0.072 0.000 1.114 108 I CA -2.055 59.171 61.300 -0.123 0.000 1.038 108 I CB 3.915 41.888 38.000 -0.046 0.000 1.238 108 I HN 0.927 9.083 8.210 -0.090 0.000 0.420 109 G N 1.933 110.694 108.800 -0.064 0.000 2.698 109 G HA2 0.755 4.763 3.960 -0.035 0.000 0.293 109 G HA3 0.755 4.687 3.960 -0.047 0.000 0.293 109 G C -3.149 171.731 174.900 -0.034 0.000 1.437 109 G CA -0.432 44.642 45.100 -0.044 0.000 0.852 109 G HN 0.159 8.406 8.290 -0.071 0.000 0.499 110 V N -0.968 118.931 119.914 -0.025 0.000 3.216 110 V HA 0.711 4.950 4.120 -0.019 -0.130 0.302 110 V C -1.101 174.982 176.094 -0.017 0.000 1.286 110 V CA -2.409 59.879 62.300 -0.019 0.000 1.048 110 V CB 5.040 36.854 31.823 -0.015 0.000 1.081 110 V HN 0.895 8.961 8.190 -0.024 0.109 0.442 111 T N -0.217 114.328 114.554 -0.014 0.000 2.964 111 T HA 0.237 4.577 4.350 -0.016 0.000 0.249 111 T C 0.367 175.059 174.700 -0.013 0.000 1.000 111 T CA 0.653 62.745 62.100 -0.014 0.000 0.992 111 T CB 1.279 70.139 68.868 -0.013 0.000 1.087 111 T HN 0.106 8.339 8.240 -0.012 0.000 0.489 112 R N -3.559 116.936 120.500 -0.010 0.000 3.578 112 R HA 0.253 4.629 4.340 -0.015 -0.046 0.131 112 R C -1.000 175.297 176.300 -0.005 0.000 0.722 112 R CA 0.832 56.926 56.100 -0.009 0.000 1.328 112 R CB 1.765 32.062 30.300 -0.005 0.000 1.650 112 R HN -0.391 7.875 8.270 -0.007 0.000 0.485 113 D N -4.811 115.591 120.400 0.004 0.000 4.183 113 D HA -0.026 4.616 4.640 0.003 0.000 0.308 113 D C 0.034 176.354 176.300 0.034 0.000 0.407 113 D CA 1.296 55.303 54.000 0.012 0.000 0.722 113 D CB 0.475 41.282 40.800 0.011 0.000 1.584 113 D HN -0.029 8.344 8.370 0.005 0.000 0.132 114 G N 0.225 109.045 108.800 0.033 0.000 2.551 114 G HA2 -0.185 3.816 3.960 0.068 0.000 0.214 114 G HA3 -0.185 3.792 3.960 0.027 0.000 0.214 114 G C -0.612 174.298 174.900 0.017 0.000 1.250 114 G CA 0.517 45.640 45.100 0.037 0.000 0.825 114 G HN 0.174 8.478 8.290 0.023 0.000 0.549 115 E N 0.479 120.682 120.200 0.005 0.000 2.289 115 E HA 0.074 4.422 4.350 -0.002 0.000 0.278 115 E C -1.216 175.381 176.600 -0.005 0.000 1.032 115 E CA -0.101 56.297 56.400 -0.002 0.000 0.854 115 E CB 0.570 30.266 29.700 -0.007 0.000 1.046 115 E HN 0.068 8.430 8.360 0.004 0.000 0.409 116 I N -1.551 119.015 120.570 -0.007 0.000 3.108 116 I HA 0.775 5.044 4.170 -0.019 -0.110 0.312 116 I C -1.385 174.717 176.117 -0.025 0.000 1.095 116 I CA -2.516 58.775 61.300 -0.015 0.000 1.000 116 I CB 4.028 42.022 38.000 -0.011 0.000 1.229 116 I HN -0.053 8.155 8.210 -0.004 0.000 0.454 117 I N -2.117 118.427 120.570 -0.044 0.000 2.647 117 I HA 0.481 4.620 4.170 -0.052 0.000 0.295 117 I C -2.225 173.823 176.117 -0.114 0.000 1.078 117 I CA -1.254 60.008 61.300 -0.063 0.000 1.048 117 I CB 3.671 41.637 38.000 -0.058 0.000 1.239 117 I HN 0.578 8.656 8.210 -0.047 0.104 0.421 118 V N 3.484 123.310 119.914 -0.146 0.000 2.962 118 V HA 0.844 5.014 4.120 -0.391 -0.284 0.313 118 V C -1.483 174.434 176.094 -0.295 0.000 1.099 118 V CA -2.864 59.254 62.300 -0.303 0.000 0.971 118 V CB 2.453 34.117 31.823 -0.265 0.000 1.028 118 V HN 0.020 8.147 8.190 -0.105 0.000 0.430 119 D N 3.853 123.968 120.400 -0.474 0.000 2.725 119 D HA 0.155 4.701 4.640 -0.157 0.000 0.292 119 D C -2.106 174.046 176.300 -0.246 0.000 1.288 119 D CA 0.064 53.909 54.000 -0.258 0.000 0.784 119 D CB 3.925 44.634 40.800 -0.152 0.000 1.308 119 D HN -0.256 7.610 8.370 -0.839 0.000 0.429 120 L N -1.041 120.166 121.223 -0.027 0.000 2.872 120 L HA 0.387 5.024 4.340 0.226 -0.161 0.245 120 L C -1.207 175.699 176.870 0.059 0.000 1.211 120 L CA -0.432 54.471 54.840 0.106 0.000 1.013 120 L CB 0.665 42.812 42.059 0.146 0.000 1.326 120 L HN 0.103 8.323 8.230 -0.016 0.000 0.525 121 N N -1.141 117.561 118.700 0.004 0.000 4.130 121 N HA -0.349 4.558 4.740 -0.014 -0.176 0.321 121 N C -1.803 173.715 175.510 0.013 0.000 2.142 121 N CA 1.146 54.200 53.050 0.006 0.000 3.058 121 N CB 0.155 38.658 38.487 0.027 0.000 0.279 121 N HN -0.447 7.834 8.380 -0.042 0.074 0.820 122 S N 0.000 115.703 115.700 0.004 0.000 2.498 122 S HA 0.000 4.477 4.470 0.012 0.000 0.327 122 S CA 0.000 58.204 58.200 0.006 0.000 1.107 122 S CB 0.000 63.202 63.200 0.003 0.000 0.593 122 S HN 0.000 8.309 8.310 -0.002 0.000 0.517