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 3lin_1_I DATA FIRST_RESID 1 DATA SEQUENCE PVIPLDPARR PVIKAQVDTQ TSHPKTIEAL LDTGADMTVI PIALFSSNTP DATA SEQUENCE LKNTSVLGAG GQTQDHFKLT SLPVLIRLPF RTTPIVLTSC LVDTKNNWAI DATA SEQUENCE IGRDALQQCQ GVLYLP 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 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 1 P C 0.000 177.196 177.300 -0.174 0.000 1.155 1 P CA 0.000 62.937 63.100 -0.271 0.000 0.800 1 P CB 0.000 31.550 31.700 -0.250 0.000 0.726 2 V N 1.768 121.622 119.914 -0.099 0.000 2.465 2 V HA 0.387 4.507 4.120 -0.000 0.000 0.279 2 V C 0.385 176.460 176.094 -0.032 0.000 1.045 2 V CA -0.203 62.067 62.300 -0.050 0.000 0.938 2 V CB 0.964 32.772 31.823 -0.025 0.000 0.986 2 V HN 0.365 8.555 8.190 -0.000 0.000 0.467 3 I N 7.478 128.041 120.570 -0.013 0.000 2.420 3 I HA 0.361 4.531 4.170 -0.000 0.000 0.282 3 I C -1.890 174.234 176.117 0.012 0.000 1.019 3 I CA -1.610 59.690 61.300 -0.000 0.000 1.130 3 I CB 1.811 39.814 38.000 0.005 0.000 1.262 3 I HN 0.522 8.732 8.210 -0.000 0.000 0.454 4 P HA 0.188 4.608 4.420 -0.000 0.000 0.269 4 P C -0.990 176.318 177.300 0.014 0.000 1.209 4 P CA -0.133 62.975 63.100 0.014 0.000 0.776 4 P CB 1.041 32.748 31.700 0.012 0.000 0.876 5 L N 2.456 123.686 121.223 0.011 0.000 2.305 5 L HA 0.436 4.776 4.340 -0.000 0.000 0.284 5 L C 0.163 177.038 176.870 0.008 0.000 1.013 5 L CA -0.327 54.519 54.840 0.010 0.000 0.819 5 L CB 1.364 43.427 42.059 0.006 0.000 1.227 5 L HN 0.379 8.609 8.230 -0.000 0.000 0.417 6 D N 4.972 125.378 120.400 0.011 0.000 2.788 6 D HA 0.298 4.938 4.640 -0.000 0.000 0.247 6 D C -1.852 174.457 176.300 0.014 0.000 1.236 6 D CA -1.716 52.291 54.000 0.011 0.000 0.898 6 D CB 2.730 43.538 40.800 0.013 0.000 1.401 6 D HN 0.139 8.509 8.370 -0.000 0.000 0.549 7 P HA -0.061 4.359 4.420 -0.000 0.000 0.219 7 P C 0.872 178.183 177.300 0.020 0.000 1.146 7 P CA 0.631 63.740 63.100 0.015 0.000 0.808 7 P CB 0.293 32.000 31.700 0.011 0.000 0.779 8 A N -0.622 122.209 122.820 0.018 0.000 2.178 8 A HA 0.086 4.406 4.320 -0.000 0.000 0.211 8 A C 1.089 178.688 177.584 0.024 0.000 1.157 8 A CA 0.254 52.303 52.037 0.020 0.000 0.780 8 A CB -0.315 18.694 19.000 0.016 0.000 0.828 8 A HN 0.131 8.281 8.150 -0.000 0.000 0.476 9 R N 0.237 120.751 120.500 0.024 0.000 2.468 9 R HA 0.337 4.677 4.340 -0.000 0.000 0.302 9 R C -0.919 175.400 176.300 0.032 0.000 1.041 9 R CA -0.442 55.675 56.100 0.028 0.000 0.899 9 R CB 1.347 31.661 30.300 0.023 0.000 1.167 9 R HN 0.274 8.544 8.270 -0.000 0.000 0.483 10 R N 3.193 123.718 120.500 0.041 0.000 2.538 10 R HA 0.047 4.387 4.340 -0.000 0.000 0.282 10 R C -1.907 174.420 176.300 0.046 0.000 1.009 10 R CA -1.044 55.086 56.100 0.049 0.000 1.063 10 R CB 0.152 30.491 30.300 0.065 0.000 0.945 10 R HN 0.313 8.583 8.270 -0.000 0.000 0.414 11 P HA 0.039 4.459 4.420 -0.000 0.000 0.279 11 P C -0.599 176.734 177.300 0.056 0.000 1.318 11 P CA -0.120 63.007 63.100 0.044 0.000 0.819 11 P CB 0.757 32.480 31.700 0.039 0.000 0.927 12 V N 2.262 122.210 119.914 0.058 0.000 3.046 12 V HA 0.749 4.869 4.120 -0.000 0.000 0.316 12 V C -0.415 175.724 176.094 0.074 0.000 1.104 12 V CA -1.229 61.111 62.300 0.067 0.000 1.006 12 V CB 2.582 34.443 31.823 0.063 0.000 1.058 12 V HN 0.462 8.652 8.190 -0.000 0.000 0.440 13 I N 0.535 121.153 120.570 0.080 0.000 2.841 13 I HA 0.511 4.681 4.170 -0.000 0.000 0.298 13 I C -1.151 175.009 176.117 0.072 0.000 1.304 13 I CA -0.780 60.577 61.300 0.094 0.000 1.019 13 I CB 2.341 40.421 38.000 0.134 0.000 1.282 13 I HN 0.671 8.881 8.210 -0.000 0.000 0.432 14 K N 5.367 125.806 120.400 0.064 0.000 2.258 14 K HA 0.694 5.014 4.320 -0.000 0.000 0.284 14 K C -0.782 175.831 176.600 0.021 0.000 1.051 14 K CA -0.356 55.954 56.287 0.039 0.000 0.923 14 K CB 1.537 34.057 32.500 0.033 0.000 1.046 14 K HN 0.611 8.861 8.250 -0.000 0.000 0.474 15 A N 2.708 125.534 122.820 0.009 0.000 2.414 15 A HA 0.320 4.640 4.320 -0.000 0.000 0.306 15 A C -0.829 176.743 177.584 -0.020 0.000 1.054 15 A CA -0.705 51.321 52.037 -0.017 0.000 0.724 15 A CB 1.356 20.349 19.000 -0.011 0.000 1.267 15 A HN 0.675 8.825 8.150 -0.000 0.000 0.418 16 Q N 1.607 121.385 119.800 -0.038 0.000 2.294 16 Q HA 0.520 4.860 4.340 -0.000 0.000 0.257 16 Q C -1.359 174.618 176.000 -0.039 0.000 0.955 16 Q CA -0.228 55.554 55.803 -0.035 0.000 0.936 16 Q CB 0.877 29.593 28.738 -0.037 0.000 1.188 16 Q HN 0.537 8.807 8.270 -0.000 0.000 0.420 17 V N 4.293 124.182 119.914 -0.041 0.000 2.398 17 V HA 0.196 4.316 4.120 -0.000 0.000 0.286 17 V C -0.524 175.520 176.094 -0.084 0.000 1.026 17 V CA -0.650 61.617 62.300 -0.056 0.000 0.868 17 V CB 1.620 33.410 31.823 -0.055 0.000 0.982 17 V HN 0.739 8.929 8.190 -0.000 0.000 0.443 18 D N 3.122 123.472 120.400 -0.084 0.000 2.461 18 D HA 0.231 4.871 4.640 -0.000 0.000 0.240 18 D C 1.138 177.363 176.300 -0.125 0.000 1.094 18 D CA -0.161 53.781 54.000 -0.096 0.000 0.868 18 D CB 1.819 42.582 40.800 -0.062 0.000 1.062 18 D HN 0.639 9.009 8.370 -0.000 0.000 0.530 19 T N 0.474 114.889 114.554 -0.232 0.000 3.148 19 T HA -0.051 4.299 4.350 -0.000 0.000 0.253 19 T C 0.870 175.506 174.700 -0.107 0.000 1.134 19 T CA 0.254 62.174 62.100 -0.299 0.000 1.051 19 T CB -0.281 68.028 68.868 -0.932 0.000 0.959 19 T HN 0.588 8.828 8.240 -0.000 0.000 0.525 20 Q N 0.071 119.818 119.800 -0.088 0.000 2.452 20 Q HA -0.209 4.131 4.340 -0.000 0.000 0.248 20 Q C 0.905 176.896 176.000 -0.016 0.000 0.874 20 Q CA 1.374 57.154 55.803 -0.038 0.000 1.208 20 Q CB -2.726 26.009 28.738 -0.005 0.000 1.569 20 Q HN 0.891 9.161 8.270 -0.000 0.000 0.579 21 T N -4.114 110.424 114.554 -0.026 0.000 3.003 21 T HA 0.361 4.710 4.350 -0.000 0.000 0.261 21 T C 0.404 175.102 174.700 -0.003 0.000 1.003 21 T CA 0.536 62.649 62.100 0.022 0.000 0.917 21 T CB 0.750 69.692 68.868 0.123 0.000 1.084 21 T HN 0.426 8.666 8.240 -0.000 0.000 0.522 22 S N -0.113 115.559 115.700 -0.045 0.000 2.655 22 S HA 0.373 4.843 4.470 -0.000 0.000 0.266 22 S C -1.221 173.365 174.600 -0.023 0.000 1.149 22 S CA -1.137 57.056 58.200 -0.012 0.000 0.818 22 S CB 0.424 63.641 63.200 0.028 0.000 1.130 22 S HN 0.335 8.645 8.310 -0.000 0.000 0.476 23 H N 1.371 120.410 119.070 -0.051 0.000 2.928 23 H HA 0.243 4.798 4.556 -0.000 0.000 0.338 23 H C -2.332 172.956 175.328 -0.067 0.000 1.047 23 H CA -0.401 55.618 56.048 -0.049 0.000 1.435 23 H CB -0.057 29.683 29.762 -0.037 0.000 1.428 23 H HN 0.330 8.610 8.280 -0.000 0.000 0.590 24 P HA 0.016 4.436 4.420 -0.000 0.000 0.267 24 P C -0.250 177.053 177.300 0.005 0.000 1.200 24 P CA 0.383 63.480 63.100 -0.005 0.000 0.772 24 P CB 0.738 32.429 31.700 -0.015 0.000 0.855 25 K N 1.054 121.438 120.400 -0.026 0.000 2.426 25 K HA 0.468 4.788 4.320 -0.000 0.000 0.251 25 K C -0.673 175.913 176.600 -0.023 0.000 0.941 25 K CA -0.586 55.688 56.287 -0.023 0.000 0.808 25 K CB 1.875 34.357 32.500 -0.029 0.000 1.265 25 K HN 0.223 8.473 8.250 -0.000 0.000 0.432 26 T N 2.891 117.435 114.554 -0.016 0.000 2.767 26 T HA 0.559 4.909 4.350 -0.000 0.000 0.288 26 T C 0.351 175.049 174.700 -0.004 0.000 0.963 26 T CA -0.582 61.511 62.100 -0.011 0.000 1.019 26 T CB 0.169 69.032 68.868 -0.009 0.000 0.923 26 T HN 0.531 8.771 8.240 -0.000 0.000 0.468 27 I N -0.317 120.256 120.570 0.005 0.000 3.145 27 I HA 0.697 4.867 4.170 -0.000 0.000 0.313 27 I C -0.449 175.684 176.117 0.027 0.000 1.122 27 I CA -1.344 59.965 61.300 0.015 0.000 0.987 27 I CB 2.235 40.248 38.000 0.022 0.000 1.236 27 I HN 0.407 8.617 8.210 -0.000 0.000 0.453 28 E N 2.113 122.333 120.200 0.034 0.000 2.227 28 E HA 0.670 5.019 4.350 -0.000 0.000 0.282 28 E C -1.085 175.553 176.600 0.064 0.000 1.015 28 E CA -0.670 55.757 56.400 0.046 0.000 0.823 28 E CB 1.458 31.183 29.700 0.042 0.000 1.081 28 E HN 0.820 9.180 8.360 -0.000 0.000 0.396 29 A N 4.291 127.154 122.820 0.072 0.000 2.401 29 A HA 0.441 4.761 4.320 -0.000 0.000 0.310 29 A C -1.229 176.412 177.584 0.094 0.000 1.075 29 A CA -0.815 51.277 52.037 0.091 0.000 0.746 29 A CB 1.180 20.230 19.000 0.083 0.000 1.277 29 A HN 0.647 8.797 8.150 -0.000 0.000 0.425 30 L N 2.149 123.439 121.223 0.111 0.000 2.367 30 L HA 0.406 4.746 4.340 -0.000 0.000 0.275 30 L C -0.604 176.313 176.870 0.077 0.000 1.129 30 L CA 0.170 55.069 54.840 0.098 0.000 0.839 30 L CB 0.138 42.270 42.059 0.121 0.000 1.133 30 L HN 0.564 8.794 8.230 -0.000 0.000 0.453 31 L N 5.440 126.703 121.223 0.066 0.000 2.342 31 L HA 0.286 4.626 4.340 -0.000 0.000 0.285 31 L C -0.445 176.449 176.870 0.040 0.000 1.095 31 L CA -0.043 54.831 54.840 0.057 0.000 0.843 31 L CB 0.359 42.454 42.059 0.061 0.000 1.201 31 L HN 0.617 8.847 8.230 -0.000 0.000 0.445 32 D N 1.769 122.186 120.400 0.030 0.000 2.420 32 D HA 0.100 4.740 4.640 -0.000 0.000 0.255 32 D C 1.167 177.466 176.300 -0.000 0.000 1.185 32 D CA -0.397 53.608 54.000 0.009 0.000 0.904 32 D CB 1.390 42.187 40.800 -0.004 0.000 1.102 32 D HN 0.545 8.915 8.370 -0.000 0.000 0.534 33 T N -0.279 114.276 114.554 0.002 0.000 3.051 33 T HA 0.025 4.375 4.350 -0.000 0.000 0.269 33 T C 1.631 176.322 174.700 -0.015 0.000 1.127 33 T CA 0.670 62.769 62.100 -0.001 0.000 1.107 33 T CB 0.067 68.937 68.868 0.003 0.000 0.898 33 T HN 0.298 8.538 8.240 -0.000 0.000 0.517 34 G N 0.494 109.279 108.800 -0.025 0.000 3.141 34 G HA2 0.524 4.484 3.960 -0.000 0.000 0.218 34 G HA3 0.524 4.484 3.960 -0.000 0.000 0.218 34 G C 0.368 175.234 174.900 -0.058 0.000 1.170 34 G CA -0.028 45.048 45.100 -0.040 0.000 0.769 34 G HN 0.794 9.084 8.290 -0.000 0.000 0.546 35 A N 0.347 123.134 122.820 -0.054 0.000 2.260 35 A HA 0.534 4.853 4.320 -0.000 0.000 0.314 35 A C 0.630 178.179 177.584 -0.058 0.000 1.257 35 A CA -0.492 51.500 52.037 -0.074 0.000 0.871 35 A CB 0.872 19.829 19.000 -0.072 0.000 1.166 35 A HN 0.042 8.192 8.150 -0.000 0.000 0.522 36 D N 1.531 121.888 120.400 -0.072 0.000 2.178 36 D HA 0.003 4.643 4.640 -0.000 0.000 0.202 36 D C 0.390 176.663 176.300 -0.045 0.000 0.974 36 D CA 1.654 55.621 54.000 -0.054 0.000 0.841 36 D CB 0.086 40.849 40.800 -0.063 0.000 0.953 36 D HN 0.591 8.961 8.370 -0.000 0.000 0.478 37 M N -0.657 118.908 119.600 -0.059 0.000 2.501 37 M HA 0.193 4.673 4.480 -0.000 0.000 0.293 37 M C -0.595 175.688 176.300 -0.028 0.000 1.192 37 M CA -0.438 54.838 55.300 -0.039 0.000 0.886 37 M CB 2.810 35.380 32.600 -0.049 0.000 1.710 37 M HN -0.359 7.931 8.290 -0.000 0.000 0.457 38 T N 1.792 116.351 114.554 0.008 0.000 2.918 38 T HA 0.399 4.749 4.350 -0.000 0.000 0.302 38 T C -0.566 174.175 174.700 0.069 0.000 1.045 38 T CA -0.288 61.835 62.100 0.038 0.000 1.114 38 T CB 0.602 69.500 68.868 0.050 0.000 0.965 38 T HN 0.367 8.607 8.240 -0.000 0.000 0.540 39 V N 4.647 124.625 119.914 0.107 0.000 2.540 39 V HA 0.495 4.615 4.120 -0.000 0.000 0.302 39 V C -0.512 175.717 176.094 0.225 0.000 1.035 39 V CA -0.886 61.526 62.300 0.187 0.000 0.873 39 V CB 1.704 33.667 31.823 0.233 0.000 0.992 39 V HN 0.674 8.864 8.190 -0.000 0.000 0.428 40 I N 5.626 126.359 120.570 0.271 0.000 2.509 40 I HA 0.503 4.673 4.170 -0.000 0.000 0.293 40 I C -2.603 173.703 176.117 0.316 0.000 1.020 40 I CA -2.847 58.625 61.300 0.286 0.000 1.088 40 I CB 2.085 40.302 38.000 0.362 0.000 1.267 40 I HN 0.356 8.566 8.210 -0.000 0.000 0.430 41 P HA 0.241 4.661 4.420 -0.000 0.000 0.271 41 P C 1.220 178.687 177.300 0.278 0.000 1.216 41 P CA -0.095 63.128 63.100 0.204 0.000 0.776 41 P CB 1.240 33.014 31.700 0.122 0.000 0.881 42 I N 2.610 123.294 120.570 0.191 0.000 2.454 42 I HA -0.276 3.894 4.170 -0.000 0.000 0.254 42 I C 1.819 178.100 176.117 0.273 0.000 1.156 42 I CA 1.475 62.904 61.300 0.215 0.000 1.433 42 I CB -0.163 37.858 38.000 0.036 0.000 1.082 42 I HN 0.351 8.561 8.210 -0.000 0.000 0.432 43 A N 0.447 123.359 122.820 0.154 0.000 2.125 43 A HA -0.120 4.200 4.320 -0.000 0.000 0.219 43 A C 2.106 179.751 177.584 0.102 0.000 1.156 43 A CA 1.169 53.267 52.037 0.101 0.000 0.671 43 A CB -0.794 18.233 19.000 0.044 0.000 0.794 43 A HN 0.555 8.705 8.150 -0.000 0.000 0.459 44 L N -1.634 119.658 121.223 0.114 0.000 2.478 44 L HA 0.094 4.434 4.340 -0.000 0.000 0.223 44 L C -0.047 176.702 176.870 -0.202 0.000 1.140 44 L CA -0.118 54.682 54.840 -0.066 0.000 0.842 44 L CB -0.333 41.619 42.059 -0.179 0.000 0.953 44 L HN 0.271 8.501 8.230 -0.000 0.000 0.452 45 F N 0.090 120.055 119.950 0.026 0.000 2.379 45 F HA 0.198 4.725 4.527 -0.000 0.000 0.332 45 F C 1.259 177.073 175.800 0.023 0.000 1.096 45 F CA -1.054 56.961 58.000 0.025 0.000 1.105 45 F CB 0.928 39.942 39.000 0.024 0.000 1.189 45 F HN -0.140 8.160 8.300 -0.000 0.000 0.515 46 S N 0.626 116.438 115.700 0.187 0.000 2.558 46 S HA -0.033 4.437 4.470 -0.000 0.000 0.291 46 S C 1.106 175.779 174.600 0.121 0.000 1.306 46 S CA -0.283 57.992 58.200 0.124 0.000 1.056 46 S CB 0.797 64.053 63.200 0.094 0.000 0.836 46 S HN 0.670 8.980 8.310 -0.000 0.000 0.504 47 S N 2.733 118.480 115.700 0.078 0.000 2.380 47 S HA -0.158 4.312 4.470 -0.000 0.000 0.229 47 S C 1.458 176.083 174.600 0.043 0.000 1.043 47 S CA 1.721 59.954 58.200 0.055 0.000 1.038 47 S CB -0.564 62.658 63.200 0.036 0.000 0.872 47 S HN 0.847 9.157 8.310 -0.000 0.000 0.456 48 N N 0.941 119.666 118.700 0.043 0.000 2.336 48 N HA 0.056 4.796 4.740 -0.000 0.000 0.189 48 N C -0.113 175.415 175.510 0.030 0.000 1.113 48 N CA 0.180 53.247 53.050 0.029 0.000 0.858 48 N CB -0.206 38.295 38.487 0.024 0.000 0.970 48 N HN 0.432 8.812 8.380 -0.000 0.000 0.471 49 T N 1.854 116.439 114.554 0.053 0.000 2.934 49 T HA 0.105 4.455 4.350 -0.000 0.000 0.306 49 T C -2.326 172.379 174.700 0.008 0.000 1.042 49 T CA -0.964 61.168 62.100 0.054 0.000 1.145 49 T CB 0.387 69.328 68.868 0.122 0.000 0.982 49 T HN 0.086 8.326 8.240 -0.000 0.000 0.544 50 P HA 0.427 4.847 4.420 -0.000 0.000 0.276 50 P C -0.805 176.473 177.300 -0.036 0.000 1.243 50 P CA -0.347 62.746 63.100 -0.011 0.000 0.768 50 P CB 0.521 32.222 31.700 0.002 0.000 0.856 51 L N 2.665 123.852 121.223 -0.060 0.000 2.333 51 L HA 0.538 4.878 4.340 -0.000 0.000 0.263 51 L C 0.446 177.289 176.870 -0.046 0.000 1.014 51 L CA -1.091 53.699 54.840 -0.084 0.000 0.820 51 L CB 2.192 44.156 42.059 -0.159 0.000 1.352 51 L HN 0.182 8.412 8.230 -0.000 0.000 0.421 52 K N 1.106 121.485 120.400 -0.035 0.000 2.138 52 K HA 0.372 4.692 4.320 -0.000 0.000 0.263 52 K C -0.852 175.747 176.600 -0.002 0.000 0.965 52 K CA -1.004 55.276 56.287 -0.013 0.000 0.868 52 K CB 1.056 33.553 32.500 -0.005 0.000 1.083 52 K HN 0.332 8.582 8.250 -0.000 0.000 0.443 53 N N 1.167 119.870 118.700 0.005 0.000 2.395 53 N HA 0.068 4.807 4.740 -0.000 0.000 0.246 53 N C -0.363 175.163 175.510 0.026 0.000 1.246 53 N CA 0.593 53.654 53.050 0.018 0.000 0.879 53 N CB 0.840 39.337 38.487 0.016 0.000 1.098 53 N HN 0.531 8.911 8.380 -0.000 0.000 0.444 54 T N -0.806 113.775 114.554 0.045 0.000 2.802 54 T HA 0.427 4.777 4.350 -0.000 0.000 0.311 54 T C -1.322 173.412 174.700 0.056 0.000 1.405 54 T CA -0.608 61.517 62.100 0.042 0.000 1.016 54 T CB 0.885 69.777 68.868 0.039 0.000 1.352 54 T HN 0.282 8.522 8.240 -0.000 0.000 0.498 55 S N 1.427 117.145 115.700 0.029 0.000 2.454 55 S HA 0.809 5.279 4.470 -0.000 0.000 0.306 55 S C -1.147 173.447 174.600 -0.010 0.000 1.100 55 S CA -0.427 57.788 58.200 0.024 0.000 1.087 55 S CB 0.809 64.013 63.200 0.008 0.000 1.019 55 S HN 0.562 8.872 8.310 -0.000 0.000 0.480 56 V N 5.727 125.633 119.914 -0.014 0.000 2.709 56 V HA 0.515 4.635 4.120 -0.000 0.000 0.308 56 V C -0.613 175.426 176.094 -0.091 0.000 1.062 56 V CA -0.807 61.427 62.300 -0.110 0.000 0.901 56 V CB 1.984 33.645 31.823 -0.270 0.000 1.003 56 V HN 0.862 9.052 8.190 -0.000 0.000 0.425 57 L N 4.052 125.205 121.223 -0.118 0.000 2.272 57 L HA 0.869 5.209 4.340 -0.000 0.000 0.289 57 L C 0.347 177.142 176.870 -0.125 0.000 1.032 57 L CA 0.169 54.953 54.840 -0.094 0.000 0.810 57 L CB 1.121 43.136 42.059 -0.074 0.000 1.205 57 L HN 0.837 9.067 8.230 -0.000 0.000 0.422 58 G N 1.744 110.483 108.800 -0.100 0.000 2.949 58 G HA2 0.514 4.473 3.960 -0.000 0.000 0.285 58 G HA3 0.514 4.473 3.960 -0.000 0.000 0.285 58 G C 0.383 175.239 174.900 -0.074 0.000 1.395 58 G CA 0.127 45.162 45.100 -0.108 0.000 0.901 58 G HN 0.715 9.005 8.290 -0.000 0.000 0.519 59 A N -0.728 122.048 122.820 -0.073 0.000 1.940 59 A HA 0.125 4.445 4.320 -0.000 0.000 0.219 59 A C 2.435 180.002 177.584 -0.028 0.000 1.176 59 A CA 2.463 54.472 52.037 -0.047 0.000 0.631 59 A CB -0.957 18.018 19.000 -0.042 0.000 0.814 59 A HN 1.406 9.556 8.150 -0.000 0.000 0.446 60 G N -1.551 107.235 108.800 -0.024 0.000 2.625 60 G HA2 0.404 4.364 3.960 -0.000 0.000 0.214 60 G HA3 0.404 4.364 3.960 -0.000 0.000 0.214 60 G C 0.946 175.828 174.900 -0.029 0.000 1.132 60 G CA 0.776 45.866 45.100 -0.016 0.000 0.782 60 G HN 1.712 10.002 8.290 -0.000 0.000 0.538 61 G N -1.127 107.652 108.800 -0.036 0.000 2.483 61 G HA2 0.028 3.988 3.960 -0.000 0.000 0.521 61 G HA3 0.028 3.988 3.960 -0.000 0.000 0.521 61 G C -0.574 174.301 174.900 -0.042 0.000 1.278 61 G CA -0.209 44.870 45.100 -0.035 0.000 0.965 61 G HN 0.556 8.846 8.290 -0.000 0.000 0.504 62 Q N -0.369 119.410 119.800 -0.034 0.000 2.332 62 Q HA 0.603 4.943 4.340 -0.000 0.000 0.263 62 Q C 0.231 176.217 176.000 -0.024 0.000 0.979 62 Q CA 0.972 56.759 55.803 -0.028 0.000 0.885 62 Q CB 0.986 29.712 28.738 -0.020 0.000 1.218 62 Q HN 1.012 9.282 8.270 -0.000 0.000 0.405 63 T N 2.887 117.441 114.554 0.001 0.000 2.921 63 T HA 0.320 4.670 4.350 -0.000 0.000 0.297 63 T C -0.283 174.468 174.700 0.086 0.000 1.013 63 T CA -0.444 61.670 62.100 0.023 0.000 0.990 63 T CB 1.074 69.930 68.868 -0.019 0.000 1.023 63 T HN 0.776 9.016 8.240 -0.000 0.000 0.447 64 Q N 1.936 121.785 119.800 0.082 0.000 2.317 64 Q HA 0.148 4.488 4.340 -0.000 0.000 0.220 64 Q C 0.422 176.489 176.000 0.112 0.000 0.873 64 Q CA 0.072 55.928 55.803 0.089 0.000 0.936 64 Q CB 0.688 29.457 28.738 0.053 0.000 1.105 64 Q HN 0.610 8.880 8.270 -0.000 0.000 0.520 65 D N -0.330 120.158 120.400 0.147 0.000 2.323 65 D HA -0.014 4.626 4.640 -0.000 0.000 0.218 65 D C 1.523 177.905 176.300 0.136 0.000 0.973 65 D CA 0.689 54.772 54.000 0.137 0.000 0.890 65 D CB 0.030 40.915 40.800 0.142 0.000 1.011 65 D HN 0.304 8.674 8.370 -0.000 0.000 0.499 66 H N -0.815 118.242 119.070 -0.021 0.000 2.357 66 H HA 0.002 4.558 4.556 -0.000 0.000 0.301 66 H C 0.123 175.204 175.328 -0.411 0.000 1.082 66 H CA 0.659 56.572 56.048 -0.226 0.000 1.342 66 H CB 0.268 29.859 29.762 -0.285 0.000 1.389 66 H HN 0.089 8.369 8.280 -0.000 0.000 0.511 67 F N 0.584 120.619 119.950 0.142 0.000 2.522 67 F HA 0.372 4.899 4.527 -0.000 0.000 0.324 67 F C 0.276 176.087 175.800 0.019 0.000 1.077 67 F CA -0.991 57.050 58.000 0.068 0.000 0.944 67 F CB 1.537 40.570 39.000 0.055 0.000 1.175 67 F HN -0.266 8.034 8.300 -0.000 0.000 0.468 68 K N 1.681 122.176 120.400 0.159 0.000 2.295 68 K HA 0.591 4.911 4.320 -0.000 0.000 0.239 68 K C -1.406 175.221 176.600 0.045 0.000 0.991 68 K CA -1.044 55.278 56.287 0.057 0.000 0.845 68 K CB 2.493 34.969 32.500 -0.040 0.000 1.197 68 K HN 0.342 8.592 8.250 -0.000 0.000 0.441 69 L N 1.435 122.665 121.223 0.011 0.000 2.325 69 L HA 0.281 4.621 4.340 -0.000 0.000 0.279 69 L C 0.497 177.347 176.870 -0.033 0.000 1.054 69 L CA 0.021 54.864 54.840 0.004 0.000 0.804 69 L CB 1.175 43.240 42.059 0.010 0.000 1.200 69 L HN 0.801 9.031 8.230 -0.000 0.000 0.436 70 T N -0.126 114.421 114.554 -0.012 0.000 2.856 70 T HA 0.139 4.489 4.350 -0.000 0.000 0.306 70 T C 1.049 175.762 174.700 0.021 0.000 1.062 70 T CA -0.220 61.881 62.100 0.002 0.000 1.083 70 T CB 0.415 69.354 68.868 0.118 0.000 0.984 70 T HN 0.560 8.800 8.240 -0.000 0.000 0.542 71 S N 0.928 116.647 115.700 0.033 0.000 2.470 71 S HA 0.277 4.747 4.470 -0.000 0.000 0.222 71 S C 0.550 175.181 174.600 0.052 0.000 1.024 71 S CA -0.119 58.101 58.200 0.034 0.000 0.931 71 S CB -0.265 62.952 63.200 0.028 0.000 0.791 71 S HN 0.557 8.867 8.310 -0.000 0.000 0.513 72 L N 1.541 122.813 121.223 0.083 0.000 2.333 72 L HA 0.509 4.849 4.340 -0.000 0.000 0.269 72 L C -2.723 174.197 176.870 0.083 0.000 1.010 72 L CA -2.739 52.146 54.840 0.075 0.000 0.818 72 L CB 1.181 43.287 42.059 0.078 0.000 1.306 72 L HN -0.168 8.062 8.230 -0.000 0.000 0.430 73 P HA 0.031 4.451 4.420 -0.000 0.000 0.269 73 P C -0.994 176.343 177.300 0.060 0.000 1.217 73 P CA -0.133 62.998 63.100 0.052 0.000 0.783 73 P CB 0.597 32.316 31.700 0.031 0.000 0.898 74 V N 2.775 122.724 119.914 0.057 0.000 2.495 74 V HA 0.314 4.434 4.120 -0.000 0.000 0.298 74 V C -0.070 176.032 176.094 0.013 0.000 1.031 74 V CA -0.503 61.821 62.300 0.041 0.000 0.871 74 V CB 1.438 33.305 31.823 0.074 0.000 0.988 74 V HN 0.275 8.465 8.190 -0.000 0.000 0.432 75 L N 5.865 127.083 121.223 -0.010 0.000 2.307 75 L HA 0.614 4.953 4.340 -0.000 0.000 0.284 75 L C -0.379 176.475 176.870 -0.027 0.000 1.023 75 L CA 0.107 54.937 54.840 -0.017 0.000 0.810 75 L CB 1.524 43.569 42.059 -0.023 0.000 1.231 75 L HN 0.443 8.673 8.230 -0.000 0.000 0.423 76 I N 3.267 123.820 120.570 -0.028 0.000 2.447 76 I HA 0.461 4.631 4.170 -0.000 0.000 0.287 76 I C -0.360 175.721 176.117 -0.061 0.000 1.023 76 I CA -0.677 60.601 61.300 -0.037 0.000 1.083 76 I CB 1.764 39.751 38.000 -0.021 0.000 1.245 76 I HN 0.506 8.716 8.210 -0.000 0.000 0.434 77 R N 6.331 126.787 120.500 -0.074 0.000 2.387 77 R HA 0.673 5.013 4.340 -0.000 0.000 0.314 77 R C -0.993 175.216 176.300 -0.153 0.000 0.958 77 R CA -0.722 55.313 56.100 -0.108 0.000 0.846 77 R CB 1.944 32.193 30.300 -0.085 0.000 1.147 77 R HN 0.492 8.762 8.270 -0.000 0.000 0.447 78 L N 4.177 125.239 121.223 -0.269 0.000 2.375 78 L HA 0.366 4.706 4.340 -0.000 0.000 0.268 78 L C -1.392 175.209 176.870 -0.449 0.000 1.058 78 L CA -2.218 52.368 54.840 -0.423 0.000 0.803 78 L CB 1.323 42.916 42.059 -0.776 0.000 1.212 78 L HN 0.354 8.584 8.230 -0.000 0.000 0.451 79 P HA -0.175 4.245 4.420 -0.000 0.000 0.216 79 P C 0.948 178.213 177.300 -0.058 0.000 1.150 79 P CA 1.507 64.552 63.100 -0.090 0.000 0.837 79 P CB 0.052 31.802 31.700 0.083 0.000 0.786 80 F N -2.496 117.458 119.950 0.006 0.000 2.765 80 F HA 0.362 4.889 4.527 -0.000 0.000 0.302 80 F C 0.675 176.477 175.800 0.004 0.000 1.111 80 F CA -0.691 57.312 58.000 0.005 0.000 1.359 80 F CB -0.300 38.703 39.000 0.005 0.000 1.097 80 F HN -0.352 7.948 8.300 -0.000 0.000 0.577 81 R N 0.454 120.797 120.500 -0.261 0.000 2.621 81 R HA 0.306 4.646 4.340 -0.000 0.000 0.292 81 R C 0.854 177.085 176.300 -0.114 0.000 0.969 81 R CA 0.188 56.200 56.100 -0.147 0.000 0.887 81 R CB 1.831 31.993 30.300 -0.230 0.000 1.180 81 R HN 0.215 8.485 8.270 -0.000 0.000 0.450 82 T N -2.040 112.484 114.554 -0.050 0.000 2.894 82 T HA -0.033 4.317 4.350 -0.000 0.000 0.258 82 T C 0.975 175.649 174.700 -0.043 0.000 1.043 82 T CA 0.629 62.706 62.100 -0.039 0.000 1.141 82 T CB -0.010 68.849 68.868 -0.016 0.000 0.873 82 T HN 0.407 8.647 8.240 -0.000 0.000 0.449 83 T N 5.004 119.535 114.554 -0.038 0.000 2.901 83 T HA 0.369 4.719 4.350 -0.000 0.000 0.301 83 T C -2.385 172.286 174.700 -0.048 0.000 1.012 83 T CA -1.008 61.072 62.100 -0.033 0.000 1.135 83 T CB 0.892 69.748 68.868 -0.020 0.000 0.936 83 T HN 0.297 8.537 8.240 -0.000 0.000 0.539 84 P HA 0.353 4.773 4.420 -0.000 0.000 0.279 84 P C -0.203 177.077 177.300 -0.033 0.000 1.239 84 P CA -0.584 62.490 63.100 -0.044 0.000 0.789 84 P CB 0.674 32.353 31.700 -0.035 0.000 0.933 85 I N 1.984 122.533 120.570 -0.036 0.000 2.648 85 I HA 0.025 4.194 4.170 -0.000 0.000 0.284 85 I C 0.304 176.415 176.117 -0.011 0.000 1.153 85 I CA 0.093 61.381 61.300 -0.019 0.000 1.426 85 I CB 0.542 38.531 38.000 -0.017 0.000 1.381 85 I HN 0.039 8.249 8.210 -0.000 0.000 0.571 86 V N 7.957 127.870 119.914 -0.002 0.000 2.350 86 V HA 0.322 4.442 4.120 -0.000 0.000 0.285 86 V C -0.030 176.071 176.094 0.011 0.000 1.014 86 V CA -0.562 61.740 62.300 0.003 0.000 0.831 86 V CB 1.215 33.039 31.823 0.002 0.000 1.000 86 V HN 0.432 8.622 8.190 -0.000 0.000 0.433 87 L N 4.341 125.575 121.223 0.018 0.000 2.257 87 L HA 0.321 4.661 4.340 -0.000 0.000 0.290 87 L C 1.594 178.483 176.870 0.031 0.000 1.044 87 L CA -0.154 54.701 54.840 0.025 0.000 0.810 87 L CB 1.375 43.456 42.059 0.036 0.000 1.193 87 L HN 0.608 8.838 8.230 -0.000 0.000 0.425 88 T N 0.621 115.190 114.554 0.025 0.000 2.720 88 T HA -0.127 4.223 4.350 -0.000 0.000 0.268 88 T C 0.820 175.541 174.700 0.034 0.000 1.037 88 T CA 1.334 63.449 62.100 0.025 0.000 1.144 88 T CB 0.049 68.928 68.868 0.018 0.000 0.864 88 T HN 0.546 8.786 8.240 -0.000 0.000 0.444 89 S N -1.377 114.344 115.700 0.036 0.000 2.556 89 S HA 0.604 5.074 4.470 -0.000 0.000 0.271 89 S C -0.952 173.678 174.600 0.049 0.000 1.135 89 S CA -0.836 57.391 58.200 0.046 0.000 0.858 89 S CB 1.183 64.402 63.200 0.032 0.000 1.114 89 S HN 0.605 8.915 8.310 -0.000 0.000 0.468 90 C N 2.006 121.348 119.300 0.069 0.000 3.335 90 C HA 0.742 5.202 4.460 -0.000 0.000 0.356 90 C C -1.070 173.966 174.990 0.077 0.000 1.570 90 C CA -1.142 57.916 59.018 0.067 0.000 1.271 90 C CB -0.448 27.341 27.740 0.081 0.000 1.873 90 C HN 0.831 9.061 8.230 -0.000 0.000 0.439 91 L N 1.301 122.573 121.223 0.081 0.000 2.418 91 L HA 0.689 5.029 4.340 -0.000 0.000 0.265 91 L C -0.392 176.594 176.870 0.192 0.000 1.143 91 L CA -0.380 54.531 54.840 0.118 0.000 0.809 91 L CB 1.325 43.421 42.059 0.062 0.000 1.124 91 L HN 0.615 8.845 8.230 -0.000 0.000 0.456 92 V N 0.728 120.761 119.914 0.197 0.000 2.531 92 V HA 0.194 4.314 4.120 -0.000 0.000 0.301 92 V C -0.666 175.538 176.094 0.183 0.000 1.034 92 V CA -0.668 61.711 62.300 0.131 0.000 0.865 92 V CB 1.892 33.604 31.823 -0.186 0.000 0.995 92 V HN 0.638 8.828 8.190 -0.000 0.000 0.424 93 D N 3.196 123.704 120.400 0.181 0.000 2.380 93 D HA 0.159 4.799 4.640 -0.000 0.000 0.230 93 D C 1.402 177.657 176.300 -0.075 0.000 1.154 93 D CA 0.182 54.188 54.000 0.009 0.000 0.859 93 D CB 1.712 42.643 40.800 0.218 0.000 1.045 93 D HN 0.715 9.085 8.370 -0.000 0.000 0.495 94 T N 1.011 115.458 114.554 -0.178 0.000 3.035 94 T HA -0.012 4.338 4.350 -0.000 0.000 0.268 94 T C 1.324 175.924 174.700 -0.167 0.000 1.109 94 T CA 0.845 62.856 62.100 -0.148 0.000 1.119 94 T CB 0.302 69.081 68.868 -0.148 0.000 0.900 94 T HN 0.261 8.501 8.240 -0.000 0.000 0.503 95 K N 0.766 121.034 120.400 -0.219 0.000 2.378 95 K HA 0.249 4.569 4.320 -0.000 0.000 0.222 95 K C 1.266 177.755 176.600 -0.186 0.000 1.178 95 K CA 0.417 56.564 56.287 -0.233 0.000 0.827 95 K CB 0.208 32.478 32.500 -0.383 0.000 1.412 95 K HN 0.176 8.426 8.250 -0.000 0.000 0.443 96 N N 1.603 120.187 118.700 -0.195 0.000 2.314 96 N HA 0.094 4.834 4.740 -0.000 0.000 0.200 96 N C -0.896 174.330 175.510 -0.473 0.000 1.135 96 N CA -0.059 52.766 53.050 -0.375 0.000 0.835 96 N CB 0.126 38.292 38.487 -0.535 0.000 0.989 96 N HN 0.204 8.584 8.380 -0.000 0.000 0.478 97 N N 0.796 119.364 118.700 -0.219 0.000 2.702 97 N HA -0.196 4.544 4.740 -0.000 0.000 0.261 97 N C -1.145 174.317 175.510 -0.080 0.000 0.965 97 N CA 0.410 53.401 53.050 -0.098 0.000 0.795 97 N CB -0.585 37.866 38.487 -0.061 0.000 0.909 97 N HN 0.406 8.786 8.380 -0.000 0.000 0.546 98 W N 0.384 121.719 121.300 0.058 0.000 2.193 98 W HA 0.339 4.999 4.660 -0.000 0.000 0.338 98 W C 0.634 177.214 176.519 0.101 0.000 1.310 98 W CA -0.513 56.887 57.345 0.090 0.000 1.243 98 W CB 0.586 30.132 29.460 0.143 0.000 1.165 98 W HN 0.179 8.359 8.180 -0.000 0.000 0.566 99 A N 4.897 127.916 122.820 0.332 0.000 2.332 99 A HA 0.793 5.113 4.320 -0.000 0.000 0.300 99 A C -1.136 176.573 177.584 0.209 0.000 1.153 99 A CA -0.684 51.489 52.037 0.228 0.000 0.764 99 A CB 0.422 19.511 19.000 0.147 0.000 1.174 99 A HN 0.618 8.768 8.150 -0.000 0.000 0.467 100 I N 3.883 124.558 120.570 0.174 0.000 2.512 100 I HA 0.262 4.432 4.170 -0.000 0.000 0.287 100 I C -0.996 175.170 176.117 0.082 0.000 1.069 100 I CA -0.711 60.660 61.300 0.119 0.000 1.056 100 I CB 1.907 39.957 38.000 0.083 0.000 1.229 100 I HN 0.399 8.609 8.210 -0.000 0.000 0.429 101 I N 5.515 126.126 120.570 0.068 0.000 2.322 101 I HA 0.315 4.485 4.170 -0.000 0.000 0.292 101 I C 0.973 177.112 176.117 0.036 0.000 1.060 101 I CA 0.192 61.524 61.300 0.054 0.000 1.309 101 I CB 0.333 38.368 38.000 0.059 0.000 1.415 101 I HN 0.626 8.836 8.210 -0.000 0.000 0.492 102 G N 6.220 115.034 108.800 0.024 0.000 2.583 102 G HA2 0.361 4.321 3.960 -0.000 0.000 0.280 102 G HA3 0.361 4.321 3.960 -0.000 0.000 0.280 102 G C 0.881 175.787 174.900 0.010 0.000 1.376 102 G CA -0.511 44.592 45.100 0.005 0.000 1.043 102 G HN 0.532 8.822 8.290 -0.000 0.000 0.538 103 R N -0.267 120.234 120.500 0.001 0.000 2.189 103 R HA -0.067 4.273 4.340 -0.000 0.000 0.223 103 R C 2.117 178.422 176.300 0.009 0.000 1.092 103 R CA 1.413 57.517 56.100 0.006 0.000 0.989 103 R CB -0.061 30.237 30.300 -0.002 0.000 0.876 103 R HN 0.705 8.975 8.270 -0.000 0.000 0.457 104 D N 0.706 121.110 120.400 0.006 0.000 2.117 104 D HA -0.160 4.480 4.640 -0.000 0.000 0.197 104 D C 1.623 177.933 176.300 0.016 0.000 0.987 104 D CA 1.553 55.558 54.000 0.009 0.000 0.829 104 D CB -0.330 40.474 40.800 0.007 0.000 0.961 104 D HN 0.151 8.521 8.370 -0.000 0.000 0.460 105 A N 0.309 123.141 122.820 0.021 0.000 1.935 105 A HA 0.129 4.449 4.320 -0.000 0.000 0.214 105 A C 2.516 180.121 177.584 0.034 0.000 1.178 105 A CA 0.607 52.659 52.037 0.025 0.000 0.640 105 A CB -0.713 18.303 19.000 0.027 0.000 0.825 105 A HN 0.242 8.392 8.150 -0.000 0.000 0.447 106 L N -0.661 120.585 121.223 0.038 0.000 2.093 106 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 106 L C 2.807 179.703 176.870 0.044 0.000 1.085 106 L CA 1.686 56.555 54.840 0.050 0.000 0.755 106 L CB -0.588 41.498 42.059 0.045 0.000 0.904 106 L HN 0.568 8.798 8.230 -0.000 0.000 0.435 107 Q N 0.265 120.084 119.800 0.031 0.000 2.077 107 Q HA -0.297 4.043 4.340 -0.000 0.000 0.206 107 Q C 2.238 178.255 176.000 0.028 0.000 0.989 107 Q CA 1.968 57.786 55.803 0.026 0.000 0.853 107 Q CB -0.052 28.697 28.738 0.017 0.000 0.907 107 Q HN 0.547 8.817 8.270 -0.000 0.000 0.418 108 Q N -0.766 119.050 119.800 0.027 0.000 2.224 108 Q HA -0.109 4.231 4.340 -0.000 0.000 0.203 108 Q C 1.969 177.989 176.000 0.035 0.000 0.970 108 Q CA 1.230 57.047 55.803 0.024 0.000 0.865 108 Q CB 0.087 28.834 28.738 0.016 0.000 0.922 108 Q HN 0.647 8.917 8.270 -0.000 0.000 0.445 109 C N -0.986 118.346 119.300 0.053 0.000 2.589 109 C HA 0.331 4.791 4.460 -0.000 0.000 0.307 109 C C 0.352 175.400 174.990 0.096 0.000 1.328 109 C CA -0.687 58.384 59.018 0.087 0.000 1.742 109 C CB -0.944 26.873 27.740 0.129 0.000 2.037 109 C HN 0.436 8.666 8.230 -0.000 0.000 0.592 110 Q N 0.327 120.164 119.800 0.061 0.000 2.481 110 Q HA -0.155 4.185 4.340 -0.000 0.000 0.272 110 Q C 0.773 176.800 176.000 0.046 0.000 1.157 110 Q CA 0.700 56.530 55.803 0.046 0.000 0.935 110 Q CB -1.739 27.022 28.738 0.039 0.000 1.338 110 Q HN 0.986 9.256 8.270 -0.000 0.000 0.494 111 G N 0.379 109.213 108.800 0.057 0.000 2.432 111 G HA2 0.385 4.345 3.960 -0.000 0.000 0.239 111 G HA3 0.385 4.345 3.960 -0.000 0.000 0.239 111 G C 0.227 175.149 174.900 0.037 0.000 1.291 111 G CA 0.254 45.385 45.100 0.050 0.000 0.863 111 G HN 0.491 8.781 8.290 -0.000 0.000 0.560 112 V N 0.763 120.697 119.914 0.033 0.000 3.040 112 V HA 0.712 4.832 4.120 -0.000 0.000 0.312 112 V C -0.201 175.926 176.094 0.054 0.000 1.115 112 V CA -1.425 60.899 62.300 0.041 0.000 0.998 112 V CB 1.853 33.700 31.823 0.040 0.000 1.042 112 V HN 0.635 8.825 8.190 -0.000 0.000 0.433 113 L N 2.940 124.199 121.223 0.061 0.000 2.312 113 L HA 0.520 4.859 4.340 -0.000 0.000 0.281 113 L C -1.214 175.737 176.870 0.136 0.000 1.070 113 L CA -0.581 54.302 54.840 0.072 0.000 0.805 113 L CB 1.378 43.461 42.059 0.040 0.000 1.174 113 L HN 0.885 9.115 8.230 -0.000 0.000 0.434 114 Y N 5.054 125.350 120.300 -0.007 0.000 2.331 114 Y HA 0.505 5.055 4.550 -0.000 0.000 0.334 114 Y C -1.236 174.660 175.900 -0.007 0.000 0.960 114 Y CA -1.039 57.056 58.100 -0.008 0.000 1.130 114 Y CB 1.082 39.536 38.460 -0.010 0.000 1.164 114 Y HN 0.314 8.594 8.280 -0.000 0.000 0.458 115 L N 9.180 130.101 121.223 -0.502 0.000 2.294 115 L HA 0.473 4.812 4.340 -0.000 0.000 0.283 115 L C -1.874 174.499 176.870 -0.828 0.000 1.015 115 L CA -1.919 52.608 54.840 -0.521 0.000 0.831 115 L CB 1.057 42.977 42.059 -0.232 0.000 1.217 115 L HN 0.583 8.813 8.230 -0.000 0.000 0.420 116 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 116 P CA 0.000 62.728 63.100 -0.619 0.000 0.800 116 P CB 0.000 31.533 31.700 -0.278 0.000 0.726