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 2ys4_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTER EKFIVPIKAR GARAILDFPD KLNFSTCPVK YSTQKILLVR DATA SEQUENCE NIGNKNAVFH IKTCRPFSIE PAIGTLNVGE SMQLEVEFEP QSVGDHSGRL DATA SEQUENCE IVCYDTGEKV FVSLYGAAID MN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.902 174.900 0.003 0.000 0.946 1 G CA 0.000 45.101 45.100 0.002 0.000 0.502 2 S N 1.391 117.093 115.700 0.004 0.000 2.380 2 S HA -0.144 4.330 4.470 0.005 0.000 0.229 2 S C 0.366 174.969 174.600 0.005 0.000 1.050 2 S CA 1.867 60.070 58.200 0.005 0.000 1.100 2 S CB 0.325 63.528 63.200 0.004 0.000 0.984 2 S HN -0.006 8.306 8.310 0.003 0.000 0.434 3 S N 0.350 116.053 115.700 0.004 0.000 2.478 3 S HA 0.076 4.549 4.470 0.006 0.000 0.312 3 S C -1.225 173.377 174.600 0.003 0.000 1.094 3 S CA 0.194 58.397 58.200 0.005 0.000 1.081 3 S CB 0.771 63.973 63.200 0.004 0.000 1.007 3 S HN -0.340 7.972 8.310 0.004 0.000 0.475 4 G N 3.835 112.637 108.800 0.004 0.000 2.648 4 G HA2 -0.189 3.772 3.960 0.002 0.000 0.317 4 G HA3 -0.189 3.772 3.960 0.002 0.000 0.317 4 G C -1.580 173.322 174.900 0.002 0.000 1.216 4 G CA -0.711 44.390 45.100 0.002 0.000 1.210 4 G HN 0.081 8.374 8.290 0.005 0.000 0.583 5 S N 1.985 117.686 115.700 0.002 0.000 2.449 5 S HA 0.301 4.772 4.470 0.001 0.000 0.310 5 S C 0.537 175.136 174.600 -0.002 0.000 1.096 5 S CA -0.776 57.424 58.200 0.001 0.000 1.095 5 S CB 2.167 65.370 63.200 0.004 0.000 1.007 5 S HN -0.169 8.142 8.310 0.002 0.000 0.474 6 S N 4.289 119.987 115.700 -0.003 0.000 2.351 6 S HA -0.129 4.338 4.470 -0.005 0.000 0.220 6 S C 0.198 174.793 174.600 -0.008 0.000 1.035 6 S CA 0.935 59.131 58.200 -0.006 0.000 1.031 6 S CB 0.427 63.624 63.200 -0.006 0.000 0.928 6 S HN 0.370 8.678 8.310 -0.002 0.000 0.433 7 G N 0.230 109.025 108.800 -0.009 0.000 2.760 7 G HA2 -0.122 3.829 3.960 -0.014 0.000 0.540 7 G HA3 -0.122 3.827 3.960 -0.017 0.000 0.540 7 G C -1.649 173.241 174.900 -0.016 0.000 1.476 7 G CA -0.895 44.196 45.100 -0.014 0.000 0.949 7 G HN -0.479 7.807 8.290 -0.007 0.000 0.633 8 T N 1.354 115.897 114.554 -0.019 0.000 2.893 8 T HA 0.212 4.550 4.350 -0.020 0.000 0.293 8 T C -0.322 174.362 174.700 -0.028 0.000 1.027 8 T CA -0.302 61.786 62.100 -0.020 0.000 0.988 8 T CB 1.991 70.850 68.868 -0.014 0.000 1.043 8 T HN -0.164 8.064 8.240 -0.019 0.000 0.461 9 E N 4.252 124.435 120.200 -0.029 0.000 2.413 9 E HA -0.046 4.275 4.350 -0.049 0.000 0.263 9 E C -0.494 176.088 176.600 -0.030 0.000 1.015 9 E CA 0.011 56.389 56.400 -0.035 0.000 0.916 9 E CB 0.895 30.579 29.700 -0.027 0.000 0.947 9 E HN 0.050 8.395 8.360 -0.024 0.000 0.440 10 R N 4.368 124.841 120.500 -0.046 0.000 2.537 10 R HA -0.106 4.245 4.340 0.018 0.000 0.280 10 R C -0.983 175.334 176.300 0.027 0.000 1.058 10 R CA 0.689 56.782 56.100 -0.012 0.000 1.057 10 R CB 0.571 30.821 30.300 -0.083 0.000 0.973 10 R HN 0.115 8.341 8.270 -0.074 0.000 0.438 11 E N 3.544 123.783 120.200 0.066 0.000 2.199 11 E HA 0.050 4.418 4.350 0.031 0.000 0.265 11 E C -0.866 175.804 176.600 0.117 0.000 0.882 11 E CA -1.138 55.285 56.400 0.038 0.000 0.759 11 E CB 2.422 32.094 29.700 -0.046 0.000 1.148 11 E HN 0.128 8.553 8.360 0.107 0.000 0.412 12 K N 3.786 124.255 120.400 0.115 0.000 2.405 12 K HA -0.164 4.304 4.320 0.246 0.000 0.276 12 K C 0.073 176.780 176.600 0.178 0.000 1.099 12 K CA 0.354 56.744 56.287 0.171 0.000 1.120 12 K CB 0.084 32.645 32.500 0.102 0.000 0.877 12 K HN 0.353 8.648 8.250 0.073 0.000 0.472 13 F N 4.530 124.493 119.950 0.023 0.000 2.586 13 F HA -0.213 4.321 4.527 0.011 0.000 0.335 13 F C 0.298 176.098 175.800 0.000 0.000 1.210 13 F CA 1.081 59.087 58.000 0.010 0.000 1.359 13 F CB 0.687 39.688 39.000 0.003 0.000 1.142 13 F HN -0.029 8.667 8.300 0.661 0.000 0.606 14 I N 1.441 122.090 120.570 0.131 0.000 2.752 14 I HA 0.337 4.555 4.170 0.079 0.000 0.295 14 I C -0.990 175.166 176.117 0.066 0.000 1.219 14 I CA -0.791 60.552 61.300 0.071 0.000 1.030 14 I CB 3.054 41.064 38.000 0.016 0.000 1.259 14 I HN -0.140 8.125 8.210 0.092 0.000 0.423 15 V N 3.264 123.208 119.914 0.050 0.000 2.924 15 V HA 0.291 4.441 4.120 0.051 0.000 0.305 15 V C -1.155 174.953 176.094 0.023 0.000 1.073 15 V CA -2.268 60.054 62.300 0.038 0.000 1.098 15 V CB -0.352 31.485 31.823 0.024 0.000 1.000 15 V HN 0.058 8.275 8.190 0.044 0.000 0.484 16 P HA 0.153 4.577 4.420 0.008 0.000 0.274 16 P C -0.272 177.033 177.300 0.008 0.000 1.260 16 P CA -0.852 62.255 63.100 0.012 0.000 0.793 16 P CB 0.959 32.667 31.700 0.013 0.000 1.048 17 I N -3.345 117.228 120.570 0.004 0.000 2.130 17 I HA -0.383 3.788 4.170 0.002 0.000 0.241 17 I C 0.048 176.168 176.117 0.004 0.000 1.023 17 I CA 2.274 63.575 61.300 0.003 0.000 1.293 17 I CB -0.169 37.832 38.000 0.002 0.000 1.001 17 I HN 0.009 8.220 8.210 0.003 0.000 0.407 18 K N -0.399 120.004 120.400 0.005 0.000 2.469 18 K HA 0.155 4.478 4.320 0.005 0.000 0.254 18 K C -1.822 174.783 176.600 0.007 0.000 0.939 18 K CA -0.915 55.376 56.287 0.005 0.000 0.812 18 K CB 1.440 33.942 32.500 0.004 0.000 1.301 18 K HN -0.572 7.688 8.250 0.006 -0.006 0.433 19 A N 2.974 125.797 122.820 0.006 0.000 2.550 19 A HA 0.251 4.576 4.320 0.007 0.000 0.282 19 A C -1.033 176.554 177.584 0.005 0.000 1.071 19 A CA 0.119 52.160 52.037 0.006 0.000 0.838 19 A CB 0.862 19.867 19.000 0.008 0.000 1.361 19 A HN 0.146 8.300 8.150 0.005 0.000 0.408 20 R N 2.703 123.206 120.500 0.005 0.000 2.960 20 R HA 0.618 4.961 4.340 0.005 0.000 0.249 20 R C 0.243 176.546 176.300 0.006 0.000 1.192 20 R CA -0.868 55.235 56.100 0.005 0.000 1.035 20 R CB 1.072 31.375 30.300 0.005 0.000 1.234 20 R HN 0.250 8.524 8.270 0.006 0.000 0.493 21 G N 0.373 109.177 108.800 0.006 0.000 2.637 21 G HA2 -0.174 3.790 3.960 0.008 0.000 0.211 21 G HA3 -0.174 3.790 3.960 0.008 0.000 0.211 21 G C -1.826 173.079 174.900 0.009 0.000 1.213 21 G CA -0.443 44.662 45.100 0.008 0.000 1.207 21 G HN 0.144 8.437 8.290 0.006 0.000 0.559 22 A N 2.331 125.157 122.820 0.011 0.000 2.375 22 A HA 0.337 4.666 4.320 0.015 0.000 0.295 22 A C -1.058 176.535 177.584 0.015 0.000 1.066 22 A CA 0.079 52.124 52.037 0.015 0.000 0.722 22 A CB 1.256 20.266 19.000 0.018 0.000 1.206 22 A HN 0.096 8.252 8.150 0.010 0.000 0.435 23 R N 1.560 122.070 120.500 0.016 0.000 2.740 23 R HA 0.268 4.617 4.340 0.014 0.000 0.273 23 R C -2.071 174.245 176.300 0.027 0.000 0.998 23 R CA -0.703 55.403 56.100 0.011 0.000 0.900 23 R CB 3.769 34.064 30.300 -0.009 0.000 1.223 23 R HN 0.335 8.614 8.270 0.016 0.000 0.466 24 A N 1.818 124.661 122.820 0.039 0.000 2.318 24 A HA 0.485 4.858 4.320 0.087 0.000 0.324 24 A C -1.288 176.333 177.584 0.061 0.000 1.170 24 A CA -1.051 51.043 52.037 0.095 0.000 0.810 24 A CB 1.761 20.876 19.000 0.191 0.000 1.198 24 A HN 0.269 8.432 8.150 0.022 0.000 0.484 25 I N 1.127 121.750 120.570 0.089 0.000 2.692 25 I HA 0.248 4.413 4.170 -0.009 0.000 0.293 25 I C -1.623 174.568 176.117 0.124 0.000 1.200 25 I CA -0.783 60.550 61.300 0.055 0.000 1.036 25 I CB 3.612 41.604 38.000 -0.013 0.000 1.258 25 I HN 0.180 8.451 8.210 0.101 0.000 0.421 26 L N 3.126 124.464 121.223 0.192 0.000 2.299 26 L HA 0.384 4.742 4.340 0.030 0.000 0.268 26 L C -0.745 176.158 176.870 0.054 0.000 1.012 26 L CA -1.935 52.974 54.840 0.115 0.000 0.816 26 L CB 2.284 44.453 42.059 0.183 0.000 1.355 26 L HN -0.021 8.355 8.230 0.243 0.000 0.457 27 D N 0.229 120.533 120.400 -0.160 0.000 2.461 27 D HA 0.162 4.783 4.640 -0.031 0.000 0.240 27 D C -1.732 174.341 176.300 -0.379 0.000 1.094 27 D CA -0.662 53.236 54.000 -0.170 0.000 0.868 27 D CB 0.214 40.911 40.800 -0.171 0.000 1.062 27 D HN 0.095 8.267 8.370 -0.330 0.000 0.530 28 F N 4.439 124.346 119.950 -0.072 0.000 2.532 28 F HA 0.333 4.812 4.527 -0.079 0.000 0.321 28 F C -1.525 174.251 175.800 -0.040 0.000 1.089 28 F CA -2.876 55.083 58.000 -0.068 0.000 0.926 28 F CB 2.311 41.267 39.000 -0.075 0.000 1.168 28 F HN -0.192 8.222 8.300 0.189 0.000 0.459 29 P HA 0.113 4.558 4.420 0.042 0.000 0.273 29 P C -1.256 176.097 177.300 0.088 0.000 1.250 29 P CA -0.631 62.511 63.100 0.070 0.000 0.793 29 P CB 0.729 32.448 31.700 0.033 0.000 1.011 30 D N -2.448 117.988 120.400 0.060 0.000 2.117 30 D HA -0.219 4.466 4.640 0.076 0.000 0.198 30 D C -0.314 176.027 176.300 0.069 0.000 0.982 30 D CA 2.767 56.806 54.000 0.065 0.000 0.828 30 D CB 0.474 41.304 40.800 0.051 0.000 0.967 30 D HN 0.418 8.813 8.370 0.042 0.000 0.464 31 K N -6.707 113.728 120.400 0.060 0.000 2.579 31 K HA 0.392 4.830 4.320 0.058 -0.082 0.284 31 K C -1.997 174.630 176.600 0.046 0.000 0.990 31 K CA -1.301 55.028 56.287 0.069 0.000 0.880 31 K CB 3.423 35.995 32.500 0.122 0.000 1.488 31 K HN -0.956 7.321 8.250 0.046 0.000 0.425 32 L N 2.536 123.789 121.223 0.050 0.000 2.262 32 L HA 0.282 4.577 4.340 -0.075 0.000 0.288 32 L C -2.006 174.875 176.870 0.017 0.000 1.035 32 L CA -1.531 53.297 54.840 -0.022 0.000 0.820 32 L CB 0.505 42.546 42.059 -0.029 0.000 1.204 32 L HN 0.394 8.664 8.230 0.066 0.000 0.424 33 N N 4.465 123.116 118.700 -0.082 0.000 2.420 33 N HA -0.002 4.769 4.740 0.051 0.000 0.249 33 N C -1.359 174.091 175.510 -0.101 0.000 1.033 33 N CA -1.094 51.925 53.050 -0.052 0.000 0.944 33 N CB 0.121 38.547 38.487 -0.101 0.000 1.113 33 N HN -0.013 8.292 8.380 -0.124 0.000 0.502 34 F N 5.288 125.308 119.950 0.118 0.000 2.334 34 F HA 0.105 4.700 4.527 0.113 0.000 0.367 34 F C 0.440 176.306 175.800 0.112 0.000 1.115 34 F CA -1.028 57.052 58.000 0.134 0.000 1.116 34 F CB 0.634 39.756 39.000 0.203 0.000 1.230 34 F HN 0.088 8.603 8.300 0.359 0.000 0.484 35 S N 5.614 121.461 115.700 0.245 0.000 2.614 35 S HA -0.187 4.350 4.470 0.113 0.000 0.251 35 S C 0.196 174.907 174.600 0.185 0.000 1.388 35 S CA 0.427 58.724 58.200 0.161 0.000 0.973 35 S CB 0.311 63.576 63.200 0.109 0.000 0.926 35 S HN 0.336 8.762 8.310 0.193 0.000 0.580 36 T N 2.572 117.200 114.554 0.124 0.000 2.708 36 T HA -0.222 4.344 4.350 0.126 -0.140 0.271 36 T C -0.242 174.520 174.700 0.104 0.000 0.985 36 T CA 1.832 63.998 62.100 0.110 0.000 1.229 36 T CB -0.695 68.218 68.868 0.075 0.000 0.934 36 T HN 0.104 8.401 8.240 0.095 0.000 0.522 37 C N 8.769 128.135 119.300 0.109 0.000 2.595 37 C HA 0.477 4.973 4.460 0.060 0.000 0.338 37 C C -2.001 173.009 174.990 0.032 0.000 1.219 37 C CA -2.801 56.258 59.018 0.068 0.000 1.811 37 C CB 2.725 30.502 27.740 0.062 0.000 2.313 37 C HN 0.138 8.447 8.230 0.130 0.000 0.499 38 P HA 0.001 4.455 4.420 0.057 0.000 0.271 38 P C -0.681 176.607 177.300 -0.019 0.000 1.216 38 P CA -0.438 62.693 63.100 0.050 0.000 0.776 38 P CB 0.581 32.372 31.700 0.152 0.000 0.881 39 V N 2.509 122.408 119.914 -0.026 0.000 2.229 39 V HA -0.371 3.689 4.120 -0.175 -0.046 0.243 39 V C 1.127 177.126 176.094 -0.158 0.000 1.042 39 V CA 1.900 64.136 62.300 -0.107 0.000 1.000 39 V CB 0.349 32.140 31.823 -0.054 0.000 0.637 39 V HN -0.325 7.875 8.190 0.017 0.000 0.446 40 K N -1.671 118.654 120.400 -0.125 0.000 1.973 40 K HA -0.279 3.917 4.320 -0.207 0.000 0.212 40 K C 0.380 176.837 176.600 -0.239 0.000 1.047 40 K CA 2.249 58.406 56.287 -0.218 0.000 0.937 40 K CB -0.083 32.236 32.500 -0.302 0.000 0.721 40 K HN -0.020 8.186 8.250 -0.073 0.000 0.440 41 Y N -3.955 116.269 120.300 -0.126 0.000 2.757 41 Y HA -0.193 4.293 4.550 -0.107 0.000 0.344 41 Y C -0.073 175.716 175.900 -0.185 0.000 1.263 41 Y CA 1.030 59.056 58.100 -0.124 0.000 1.493 41 Y CB 0.285 38.693 38.460 -0.088 0.000 1.342 41 Y HN -0.253 7.976 8.280 -0.084 0.000 0.627 42 S N -0.948 114.753 115.700 0.003 0.000 2.616 42 S HA -0.033 4.283 4.470 -0.258 0.000 0.277 42 S C -0.435 174.104 174.600 -0.101 0.000 1.234 42 S CA -0.596 57.528 58.200 -0.127 0.000 1.028 42 S CB 0.786 63.928 63.200 -0.098 0.000 0.988 42 S HN -0.101 8.261 8.310 0.087 0.000 0.522 43 T N 5.405 119.845 114.554 -0.191 0.000 2.912 43 T HA 0.261 4.585 4.350 -0.044 0.000 0.288 43 T C -1.869 172.797 174.700 -0.057 0.000 1.030 43 T CA 0.191 62.209 62.100 -0.138 0.000 1.020 43 T CB 3.125 71.823 68.868 -0.283 0.000 1.056 43 T HN 0.144 8.091 8.240 -0.302 0.112 0.480 44 Q N 1.346 121.216 119.800 0.118 0.000 2.501 44 Q HA 0.955 5.717 4.340 0.278 -0.256 0.288 44 Q C -1.427 174.836 176.000 0.439 0.000 1.051 44 Q CA -1.304 54.651 55.803 0.255 0.000 0.788 44 Q CB 4.919 33.751 28.738 0.156 0.000 1.469 44 Q HN 0.278 8.638 8.270 0.150 0.000 0.416 45 K N 0.352 120.990 120.400 0.398 0.000 2.597 45 K HA 0.269 4.706 4.320 0.195 0.000 0.282 45 K C -2.374 174.314 176.600 0.147 0.000 0.975 45 K CA -0.520 55.916 56.287 0.248 0.000 0.867 45 K CB 3.170 35.738 32.500 0.113 0.000 1.465 45 K HN 0.142 8.605 8.250 0.356 0.000 0.417 46 I N 1.252 121.866 120.570 0.072 0.000 2.412 46 I HA 0.579 4.959 4.170 0.073 -0.166 0.296 46 I C -0.756 175.370 176.117 0.015 0.000 0.987 46 I CA -1.992 59.338 61.300 0.050 0.000 1.180 46 I CB 0.565 38.586 38.000 0.035 0.000 1.340 46 I HN 0.131 8.372 8.210 0.050 0.000 0.455 47 L N 8.368 129.602 121.223 0.019 0.000 2.377 47 L HA 0.447 4.764 4.340 -0.038 0.000 0.270 47 L C -2.086 174.749 176.870 -0.059 0.000 0.991 47 L CA -0.953 53.875 54.840 -0.019 0.000 0.851 47 L CB 2.454 44.523 42.059 0.016 0.000 1.218 47 L HN 0.546 8.698 8.230 0.042 0.103 0.420 48 L N 7.491 128.663 121.223 -0.084 0.000 2.426 48 L HA 0.705 5.248 4.340 -0.080 -0.251 0.271 48 L C -0.566 176.180 176.870 -0.206 0.000 1.169 48 L CA 0.398 55.173 54.840 -0.107 0.000 0.836 48 L CB 1.182 43.192 42.059 -0.082 0.000 1.112 48 L HN 0.342 8.528 8.230 -0.074 0.000 0.465 49 V N 4.288 124.070 119.914 -0.220 0.000 2.668 49 V HA 0.228 4.098 4.120 -0.416 0.000 0.304 49 V C -1.863 174.104 176.094 -0.211 0.000 1.071 49 V CA -1.883 60.206 62.300 -0.351 0.000 0.894 49 V CB 2.797 34.278 31.823 -0.570 0.000 1.008 49 V HN 0.315 8.419 8.190 -0.143 0.000 0.425 50 R N 6.189 126.574 120.500 -0.192 0.000 2.393 50 R HA 0.307 4.782 4.340 -0.077 -0.181 0.315 50 R C -1.231 175.018 176.300 -0.084 0.000 0.952 50 R CA -1.641 54.396 56.100 -0.105 0.000 0.842 50 R CB 1.967 32.220 30.300 -0.079 0.000 1.163 50 R HN 0.142 8.271 8.270 -0.234 0.000 0.450 51 N N 7.434 126.112 118.700 -0.037 0.000 2.414 51 N HA -0.191 4.551 4.740 0.003 0.000 0.268 51 N C 0.402 175.913 175.510 0.001 0.000 1.286 51 N CA 1.254 54.305 53.050 0.002 0.000 0.896 51 N CB 0.502 39.013 38.487 0.041 0.000 1.093 51 N HN -0.294 8.071 8.380 -0.024 0.000 0.480 52 I N -0.621 119.951 120.570 0.004 0.000 3.708 52 I HA 0.316 4.484 4.170 -0.003 0.000 0.302 52 I C 0.214 176.340 176.117 0.015 0.000 1.255 52 I CA -0.337 60.964 61.300 0.002 0.000 1.362 52 I CB 0.424 38.420 38.000 -0.007 0.000 1.100 52 I HN -0.388 7.827 8.210 0.009 0.000 0.434 53 G N 0.429 109.249 108.800 0.033 0.000 2.597 53 G HA2 -0.312 3.662 3.960 0.023 0.000 0.283 53 G HA3 -0.312 3.737 3.960 0.055 -0.056 0.283 53 G C -1.114 173.804 174.900 0.030 0.000 1.319 53 G CA 0.383 45.504 45.100 0.036 0.000 1.054 53 G HN -0.429 7.909 8.290 0.046 -0.020 0.583 54 N N -1.726 116.991 118.700 0.029 0.000 2.454 54 N HA 0.023 4.775 4.740 0.020 0.000 0.177 54 N C 0.228 175.756 175.510 0.030 0.000 1.049 54 N CA 0.834 53.899 53.050 0.024 0.000 0.887 54 N CB 2.132 40.630 38.487 0.018 0.000 1.095 54 N HN -0.363 8.036 8.380 0.032 0.000 0.446 55 K N -0.996 119.428 120.400 0.040 0.000 2.346 55 K HA 0.196 4.538 4.320 0.036 0.000 0.238 55 K C -1.892 174.744 176.600 0.061 0.000 1.039 55 K CA -1.684 54.629 56.287 0.043 0.000 0.861 55 K CB 2.818 35.342 32.500 0.039 0.000 1.278 55 K HN -0.642 7.634 8.250 0.044 0.000 0.460 56 N N -0.428 118.306 118.700 0.057 0.000 2.359 56 N HA -0.258 4.525 4.740 0.072 0.000 0.261 56 N C -0.924 174.648 175.510 0.102 0.000 1.267 56 N CA 1.014 54.106 53.050 0.069 0.000 0.864 56 N CB -0.227 38.289 38.487 0.047 0.000 1.063 56 N HN -0.060 8.347 8.380 0.045 0.000 0.474 57 A N 4.523 127.430 122.820 0.146 0.000 2.292 57 A HA 0.384 4.840 4.320 0.227 0.000 0.319 57 A C -2.156 175.552 177.584 0.206 0.000 1.206 57 A CA -0.968 51.205 52.037 0.227 0.000 0.835 57 A CB 2.340 21.525 19.000 0.309 0.000 1.164 57 A HN -0.219 8.015 8.150 0.139 0.000 0.505 58 V N 4.082 124.083 119.914 0.144 0.000 2.325 58 V HA 0.428 4.622 4.120 -0.110 -0.140 0.280 58 V C -1.265 174.736 176.094 -0.155 0.000 1.016 58 V CA -1.462 60.819 62.300 -0.031 0.000 0.818 58 V CB 1.119 32.917 31.823 -0.043 0.000 1.019 58 V HN 0.326 8.635 8.190 0.198 0.000 0.434 59 F N 4.899 124.646 119.950 -0.338 0.000 2.450 59 F HA 0.742 4.932 4.527 -0.808 -0.148 0.332 59 F C -2.042 173.628 175.800 -0.218 0.000 1.093 59 F CA -3.790 53.885 58.000 -0.543 0.000 1.003 59 F CB 2.441 41.066 39.000 -0.624 0.000 1.151 59 F HN -0.243 7.728 8.300 -0.549 0.000 0.474 60 H N 3.871 122.811 119.070 -0.216 0.000 2.970 60 H HA 0.432 4.968 4.556 -0.212 -0.107 0.315 60 H C -0.818 174.455 175.328 -0.092 0.000 0.992 60 H CA -1.998 53.950 56.048 -0.167 0.000 1.363 60 H CB 2.641 32.317 29.762 -0.143 0.000 1.532 60 H HN 0.793 8.920 8.280 -0.066 0.114 0.514 61 I N 7.638 128.355 120.570 0.246 0.000 2.532 61 I HA 0.109 4.439 4.170 0.023 -0.146 0.292 61 I C -0.827 175.381 176.117 0.152 0.000 1.014 61 I CA 0.139 61.513 61.300 0.123 0.000 1.340 61 I CB 1.240 39.295 38.000 0.091 0.000 1.422 61 I HN 0.486 8.812 8.210 0.193 0.000 0.528 62 K N 5.857 126.277 120.400 0.033 0.000 2.471 62 K HA 0.373 4.736 4.320 0.072 0.000 0.252 62 K C -1.362 175.255 176.600 0.029 0.000 0.938 62 K CA -0.920 55.380 56.287 0.022 0.000 0.796 62 K CB 2.896 35.357 32.500 -0.065 0.000 1.161 62 K HN -0.069 8.177 8.250 -0.007 0.000 0.425 63 T N 1.910 116.501 114.554 0.062 0.000 2.802 63 T HA 0.154 4.544 4.350 0.066 0.000 0.311 63 T C -1.692 173.074 174.700 0.110 0.000 1.405 63 T CA -0.835 61.315 62.100 0.083 0.000 1.016 63 T CB 1.536 70.462 68.868 0.098 0.000 1.352 63 T HN 0.086 8.371 8.240 0.075 0.000 0.498 64 C N 0.768 120.153 119.300 0.141 0.000 2.994 64 C HA 0.474 5.002 4.460 0.112 0.000 0.304 64 C C -1.365 173.731 174.990 0.176 0.000 1.273 64 C CA -1.999 57.098 59.018 0.131 0.000 1.537 64 C CB 3.005 30.802 27.740 0.094 0.000 2.001 64 C HN 0.238 8.566 8.230 0.163 0.000 0.471 65 R N 0.447 121.020 120.500 0.122 0.000 2.758 65 R HA -0.161 4.330 4.340 0.113 -0.084 0.263 65 R C -0.852 175.508 176.300 0.100 0.000 1.010 65 R CA 0.803 56.960 56.100 0.094 0.000 1.114 65 R CB -0.720 29.600 30.300 0.033 0.000 0.985 65 R HN 0.135 8.460 8.270 0.092 0.000 0.439 66 P HA 0.039 4.415 4.420 -0.074 0.000 0.239 66 P C -1.756 175.553 177.300 0.014 0.000 1.184 66 P CA 0.173 63.235 63.100 -0.065 0.000 0.760 66 P CB 0.355 31.922 31.700 -0.221 0.000 0.884 67 F N 0.865 120.955 119.950 0.233 0.000 2.404 67 F HA 0.208 4.933 4.527 0.330 0.000 0.358 67 F C -0.470 175.413 175.800 0.139 0.000 1.120 67 F CA -0.840 57.295 58.000 0.225 0.000 1.144 67 F CB 0.876 39.963 39.000 0.145 0.000 1.133 67 F HN -0.562 7.805 8.300 0.283 0.103 0.495 68 S N 4.952 120.860 115.700 0.347 0.000 2.566 68 S HA 0.226 4.817 4.470 0.201 0.000 0.273 68 S C -2.003 172.720 174.600 0.204 0.000 1.157 68 S CA -0.370 57.960 58.200 0.217 0.000 0.938 68 S CB 2.477 65.762 63.200 0.141 0.000 1.087 68 S HN 0.853 9.403 8.310 0.400 0.000 0.474 69 I N -0.696 119.975 120.570 0.168 0.000 3.264 69 I HA 0.572 4.891 4.170 0.164 -0.051 0.315 69 I C -2.375 173.811 176.117 0.116 0.000 1.154 69 I CA -2.705 58.688 61.300 0.156 0.000 0.962 69 I CB 4.724 42.827 38.000 0.173 0.000 1.265 69 I HN -0.005 8.295 8.210 0.151 0.000 0.463 70 E N -2.875 117.390 120.200 0.108 0.000 2.388 70 E HA 0.470 4.987 4.350 0.063 -0.129 0.281 70 E C -2.893 173.752 176.600 0.075 0.000 1.046 70 E CA -2.155 54.289 56.400 0.074 0.000 0.825 70 E CB 1.149 30.881 29.700 0.054 0.000 1.243 70 E HN 0.484 8.918 8.360 0.124 0.000 0.438 71 P HA 0.125 4.544 4.420 -0.001 0.000 0.271 71 P C -0.897 176.401 177.300 -0.004 0.000 1.220 71 P CA -0.072 63.030 63.100 0.003 0.000 0.768 71 P CB 0.915 32.592 31.700 -0.038 0.000 0.848 72 A N 2.428 125.238 122.820 -0.017 0.000 2.084 72 A HA -0.277 4.082 4.320 0.064 0.000 0.221 72 A C -0.862 176.650 177.584 -0.120 0.000 1.161 72 A CA 1.960 53.995 52.037 -0.004 0.000 0.653 72 A CB -0.137 18.878 19.000 0.024 0.000 0.802 72 A HN 0.338 8.479 8.150 -0.016 0.000 0.457 73 I N -6.259 114.145 120.570 -0.277 0.000 2.913 73 I HA 0.544 4.538 4.170 -0.501 -0.124 0.302 73 I C -1.661 174.169 176.117 -0.478 0.000 1.246 73 I CA -1.840 59.165 61.300 -0.492 0.000 1.010 73 I CB 3.588 41.138 38.000 -0.751 0.000 1.259 73 I HN -0.816 7.213 8.210 -0.215 0.052 0.434 74 G N 2.684 111.020 108.800 -0.773 0.000 2.608 74 G HA2 0.314 4.060 3.960 -0.356 0.000 0.291 74 G HA3 0.314 3.993 3.960 -0.468 0.000 0.291 74 G C -3.234 171.280 174.900 -0.643 0.000 1.425 74 G CA 0.438 45.185 45.100 -0.588 0.000 0.787 74 G HN -0.077 7.548 8.290 -1.110 0.000 0.484 75 T N -1.960 112.438 114.554 -0.260 0.000 2.906 75 T HA 0.610 5.064 4.350 -0.108 -0.169 0.302 75 T C -0.988 173.740 174.700 0.046 0.000 1.002 75 T CA -1.283 60.757 62.100 -0.099 0.000 0.988 75 T CB 1.881 70.701 68.868 -0.079 0.000 0.972 75 T HN -0.060 8.076 8.240 -0.173 0.000 0.447 76 L N 5.140 126.470 121.223 0.178 0.000 2.360 76 L HA 0.304 4.710 4.340 0.109 0.000 0.271 76 L C -1.872 175.061 176.870 0.104 0.000 1.057 76 L CA -1.475 53.459 54.840 0.156 0.000 0.803 76 L CB 3.591 45.776 42.059 0.209 0.000 1.207 76 L HN -0.197 8.203 8.230 0.283 0.000 0.445 77 N N 1.987 120.727 118.700 0.067 0.000 2.370 77 N HA 0.163 4.936 4.740 0.056 0.000 0.303 77 N C -1.542 173.992 175.510 0.040 0.000 1.103 77 N CA -1.577 51.502 53.050 0.049 0.000 0.848 77 N CB 1.884 40.390 38.487 0.032 0.000 1.235 77 N HN 0.141 8.556 8.380 0.058 0.000 0.496 78 V N 0.350 120.286 119.914 0.037 0.000 2.617 78 V HA -0.505 3.947 4.120 0.026 -0.316 0.304 78 V C 1.815 177.919 176.094 0.016 0.000 1.040 78 V CA 2.070 64.386 62.300 0.026 0.000 1.149 78 V CB -0.859 30.978 31.823 0.025 0.000 0.914 78 V HN 0.326 8.540 8.190 0.040 0.000 0.487 79 G N 7.681 116.486 108.800 0.009 0.000 2.142 79 G HA2 -0.389 3.571 3.960 -0.001 0.000 0.225 79 G HA3 -0.389 3.574 3.960 0.005 0.000 0.225 79 G C -1.176 173.725 174.900 0.002 0.000 1.015 79 G CA -0.057 45.045 45.100 0.003 0.000 0.716 79 G HN 0.251 8.545 8.290 0.007 0.000 0.508 80 E N -2.187 118.014 120.200 0.002 0.000 2.430 80 E HA 0.347 4.696 4.350 -0.003 0.000 0.279 80 E C -1.826 174.769 176.600 -0.008 0.000 1.003 80 E CA -1.560 54.841 56.400 0.001 0.000 0.801 80 E CB 3.571 33.277 29.700 0.010 0.000 1.313 80 E HN -0.476 7.885 8.360 0.002 0.000 0.459 81 S N -0.705 114.988 115.700 -0.011 0.000 2.709 81 S HA 0.971 5.602 4.470 -0.039 -0.184 0.302 81 S C -0.329 174.265 174.600 -0.010 0.000 1.127 81 S CA -1.415 56.770 58.200 -0.025 0.000 0.905 81 S CB 3.033 66.211 63.200 -0.036 0.000 1.151 81 S HN 0.180 8.486 8.310 -0.006 0.000 0.510 82 M N -3.114 116.473 119.600 -0.021 0.000 2.880 82 M HA 0.378 4.864 4.480 0.011 0.000 0.269 82 M C -2.587 173.709 176.300 -0.006 0.000 1.248 82 M CA -0.220 55.083 55.300 0.006 0.000 0.821 82 M CB 2.819 35.450 32.600 0.051 0.000 1.650 82 M HN 0.344 8.604 8.290 -0.050 0.000 0.479 83 Q N -0.854 118.958 119.800 0.019 0.000 2.310 83 Q HA 0.332 4.803 4.340 -0.000 -0.131 0.270 83 Q C -1.180 174.851 176.000 0.053 0.000 1.025 83 Q CA -0.721 55.095 55.803 0.021 0.000 0.772 83 Q CB 2.626 31.375 28.738 0.019 0.000 1.253 83 Q HN 0.117 8.406 8.270 0.033 0.000 0.450 84 L N 5.077 126.339 121.223 0.064 0.000 2.313 84 L HA 0.332 4.740 4.340 0.112 0.000 0.283 84 L C -0.992 175.944 176.870 0.109 0.000 1.013 84 L CA -0.824 54.082 54.840 0.109 0.000 0.816 84 L CB 2.044 44.202 42.059 0.164 0.000 1.236 84 L HN 0.559 8.696 8.230 0.037 0.115 0.419 85 E N 3.925 124.194 120.200 0.115 0.000 2.197 85 E HA 0.573 5.199 4.350 0.130 -0.199 0.281 85 E C -1.171 175.528 176.600 0.165 0.000 0.995 85 E CA -0.801 55.676 56.400 0.128 0.000 0.808 85 E CB 2.053 31.816 29.700 0.105 0.000 1.093 85 E HN -0.053 8.371 8.360 0.108 0.000 0.394 86 V N 4.522 124.567 119.914 0.219 0.000 2.376 86 V HA 0.225 4.488 4.120 0.237 0.000 0.287 86 V C -1.994 174.289 176.094 0.314 0.000 1.015 86 V CA -0.972 61.496 62.300 0.280 0.000 0.834 86 V CB 1.414 33.443 31.823 0.342 0.000 1.001 86 V HN 0.366 8.693 8.190 0.228 0.000 0.428 87 E N 8.731 129.078 120.200 0.244 0.000 2.197 87 E HA 0.614 5.231 4.350 0.156 -0.174 0.281 87 E C -2.179 174.555 176.600 0.224 0.000 0.995 87 E CA -1.792 54.715 56.400 0.179 0.000 0.808 87 E CB 2.985 32.749 29.700 0.107 0.000 1.093 87 E HN 0.633 9.042 8.360 0.222 0.085 0.394 88 F N 7.099 126.983 119.950 -0.110 0.000 2.787 88 F HA 0.828 5.492 4.527 -0.223 -0.271 0.340 88 F C -2.515 173.073 175.800 -0.354 0.000 1.232 88 F CA -1.009 56.831 58.000 -0.267 0.000 1.051 88 F CB 3.740 42.545 39.000 -0.325 0.000 1.330 88 F HN 0.978 9.282 8.300 0.006 0.000 0.522 89 E N 8.533 128.191 120.200 -0.903 0.000 2.101 89 E HA 0.502 4.329 4.350 -0.872 0.000 0.260 89 E C -2.311 173.684 176.600 -1.009 0.000 0.897 89 E CA -4.164 51.723 56.400 -0.854 0.000 0.744 89 E CB 2.631 32.084 29.700 -0.413 0.000 1.140 89 E HN -0.168 7.838 8.360 -0.591 0.000 0.419 90 P HA 0.055 3.893 4.420 -0.969 0.000 0.266 90 P C -1.013 175.996 177.300 -0.486 0.000 1.419 90 P CA -0.309 62.182 63.100 -1.015 0.000 1.112 90 P CB -0.356 30.670 31.700 -1.125 0.000 1.438 91 Q N 1.776 121.391 119.800 -0.309 0.000 2.181 91 Q HA -0.309 4.059 4.340 -0.191 -0.142 0.205 91 Q C -0.613 175.341 176.000 -0.075 0.000 0.980 91 Q CA 2.152 57.855 55.803 -0.167 0.000 0.862 91 Q CB 0.211 28.880 28.738 -0.114 0.000 0.905 91 Q HN -0.394 7.684 8.270 -0.321 0.000 0.429 92 S N -2.571 113.144 115.700 0.025 0.000 2.565 92 S HA 0.074 4.572 4.470 0.046 0.000 0.290 92 S C -1.466 173.253 174.600 0.199 0.000 1.150 92 S CA -0.594 57.675 58.200 0.115 0.000 1.058 92 S CB 1.727 65.019 63.200 0.153 0.000 1.032 92 S HN -0.270 8.048 8.310 0.058 0.027 0.510 93 V N 2.289 122.281 119.914 0.131 0.000 2.530 93 V HA -0.195 4.006 4.120 0.134 0.000 0.282 93 V C 0.005 176.208 176.094 0.182 0.000 1.048 93 V CA 0.925 63.308 62.300 0.138 0.000 0.997 93 V CB -0.826 31.038 31.823 0.068 0.000 0.987 93 V HN 0.364 8.601 8.190 0.078 0.000 0.477 94 G N 6.928 115.865 108.800 0.229 0.000 2.302 94 G HA2 -0.169 3.867 3.960 0.127 0.000 0.264 94 G HA3 -0.169 3.844 3.960 0.088 0.000 0.264 94 G C -3.025 172.044 174.900 0.281 0.000 1.335 94 G CA -0.520 44.683 45.100 0.172 0.000 0.982 94 G HN -0.287 8.142 8.290 0.233 0.000 0.473 95 D N -0.011 120.485 120.400 0.161 0.000 2.274 95 D HA 0.124 4.969 4.640 0.342 0.000 0.239 95 D C -1.026 175.343 176.300 0.116 0.000 1.104 95 D CA -0.381 53.752 54.000 0.222 0.000 0.840 95 D CB 0.199 41.099 40.800 0.166 0.000 1.100 95 D HN 0.022 8.429 8.370 0.062 0.000 0.477 96 H N 2.470 121.620 119.070 0.133 0.000 2.511 96 H HA 0.313 4.917 4.556 0.081 0.000 0.328 96 H C -1.253 174.070 175.328 -0.007 0.000 1.044 96 H CA -1.050 55.059 56.048 0.102 0.000 1.212 96 H CB 1.756 31.647 29.762 0.214 0.000 1.428 96 H HN 0.324 8.921 8.280 0.530 0.000 0.483 97 S N 2.829 118.539 115.700 0.018 0.000 2.536 97 S HA 0.524 4.932 4.470 -0.277 -0.104 0.287 97 S C -1.325 173.242 174.600 -0.056 0.000 1.101 97 S CA -1.330 56.747 58.200 -0.205 0.000 0.950 97 S CB 2.389 65.294 63.200 -0.493 0.000 1.056 97 S HN 0.245 8.574 8.310 0.032 0.000 0.481 98 G N 0.519 109.209 108.800 -0.183 0.000 3.085 98 G HA2 0.272 4.184 3.960 -0.081 0.000 0.264 98 G HA3 0.272 4.060 3.960 -0.287 0.000 0.264 98 G C -2.458 172.301 174.900 -0.235 0.000 1.206 98 G CA -0.776 44.206 45.100 -0.197 0.000 0.809 98 G HN -0.250 7.819 8.290 -0.299 0.041 0.592 99 R N -0.108 120.264 120.500 -0.214 0.000 2.522 99 R HA 0.294 4.773 4.340 -0.123 -0.212 0.273 99 R C -1.415 174.827 176.300 -0.098 0.000 1.133 99 R CA -0.330 55.702 56.100 -0.114 0.000 0.969 99 R CB 2.878 33.170 30.300 -0.014 0.000 1.235 99 R HN 0.131 8.268 8.270 -0.221 0.000 0.433 100 L N 6.322 127.488 121.223 -0.095 0.000 2.268 100 L HA 0.148 4.434 4.340 -0.090 0.000 0.289 100 L C -1.025 175.800 176.870 -0.075 0.000 1.064 100 L CA -0.661 54.125 54.840 -0.090 0.000 0.824 100 L CB 0.412 42.408 42.059 -0.104 0.000 1.202 100 L HN 0.483 8.542 8.230 -0.088 0.118 0.433 101 I N 5.806 126.341 120.570 -0.059 0.000 2.291 101 I HA 0.171 4.486 4.170 -0.180 -0.254 0.292 101 I C -0.179 175.849 176.117 -0.148 0.000 1.064 101 I CA -2.738 58.496 61.300 -0.110 0.000 1.269 101 I CB -1.519 36.456 38.000 -0.041 0.000 1.418 101 I HN 0.178 8.364 8.210 -0.040 0.000 0.485 102 V N 7.740 127.526 119.914 -0.213 0.000 2.607 102 V HA -0.016 4.150 4.120 -0.121 -0.119 0.289 102 V C -0.944 175.082 176.094 -0.112 0.000 1.053 102 V CA -0.333 61.863 62.300 -0.173 0.000 0.996 102 V CB 1.334 32.991 31.823 -0.277 0.000 0.995 102 V HN -0.240 7.779 8.190 -0.284 0.000 0.476 103 C N 4.832 124.084 119.300 -0.081 0.000 2.345 103 C HA 0.517 5.136 4.460 -0.002 -0.161 0.323 103 C C -0.417 174.563 174.990 -0.017 0.000 1.276 103 C CA -2.090 56.906 59.018 -0.035 0.000 1.543 103 C CB 1.349 29.029 27.740 -0.100 0.000 2.211 103 C HN 0.618 8.670 8.230 -0.071 0.135 0.493 104 Y N 4.584 124.870 120.300 -0.023 0.000 2.376 104 Y HA 0.316 5.114 4.550 0.071 -0.205 0.325 104 Y C 0.914 176.819 175.900 0.008 0.000 1.199 104 Y CA 0.203 58.314 58.100 0.018 0.000 1.206 104 Y CB 1.974 40.432 38.460 -0.002 0.000 1.229 104 Y HN -0.009 8.428 8.280 0.261 0.000 0.480 105 D N 2.075 122.569 120.400 0.156 0.000 2.144 105 D HA -0.182 4.494 4.640 0.060 0.000 0.199 105 D C 1.105 177.458 176.300 0.087 0.000 0.984 105 D CA 2.324 56.378 54.000 0.091 0.000 0.834 105 D CB 0.402 41.243 40.800 0.068 0.000 0.955 105 D HN 0.283 8.750 8.370 0.163 0.000 0.465 106 T N -1.331 113.293 114.554 0.117 0.000 2.821 106 T HA -0.119 4.260 4.350 0.048 0.000 0.267 106 T C 0.402 175.124 174.700 0.036 0.000 1.046 106 T CA 1.606 63.744 62.100 0.063 0.000 1.139 106 T CB 0.280 69.174 68.868 0.045 0.000 0.871 106 T HN -0.035 8.303 8.240 0.185 0.013 0.454 107 G N -0.873 107.956 108.800 0.048 0.000 2.330 107 G HA2 -0.168 3.802 3.960 0.016 0.000 0.125 107 G HA3 -0.168 3.789 3.960 -0.004 0.000 0.125 107 G C -1.590 173.287 174.900 -0.038 0.000 1.060 107 G CA -0.305 44.800 45.100 0.008 0.000 0.743 107 G HN -0.196 8.056 8.290 0.107 0.101 0.480 108 E N -0.942 119.244 120.200 -0.023 0.000 2.299 108 E HA 0.353 4.582 4.350 -0.201 0.000 0.260 108 E C -1.531 175.014 176.600 -0.093 0.000 0.944 108 E CA -1.827 54.485 56.400 -0.146 0.000 0.815 108 E CB 2.961 32.456 29.700 -0.341 0.000 1.252 108 E HN -0.422 7.993 8.360 0.091 0.000 0.418 109 K N 0.368 120.623 120.400 -0.242 0.000 2.477 109 K HA 0.923 5.389 4.320 -0.190 -0.260 0.255 109 K C -1.171 175.127 176.600 -0.502 0.000 0.952 109 K CA -1.952 54.139 56.287 -0.327 0.000 0.826 109 K CB 3.130 35.386 32.500 -0.407 0.000 1.331 109 K HN 0.151 8.201 8.250 -0.334 0.000 0.437 110 V N 1.646 121.218 119.914 -0.570 0.000 3.001 110 V HA 0.238 4.055 4.120 -0.506 0.000 0.314 110 V C -2.492 173.146 176.094 -0.761 0.000 1.099 110 V CA -1.427 60.540 62.300 -0.556 0.000 0.989 110 V CB 3.959 35.598 31.823 -0.308 0.000 1.040 110 V HN -0.194 7.707 8.190 -0.483 0.000 0.434 111 F N 2.576 122.483 119.950 -0.072 0.000 2.539 111 F HA 0.400 4.881 4.527 -0.075 0.000 0.328 111 F C -0.693 175.074 175.800 -0.055 0.000 1.148 111 F CA -1.151 56.811 58.000 -0.062 0.000 0.940 111 F CB 1.909 40.886 39.000 -0.037 0.000 1.194 111 F HN 0.104 8.330 8.300 -0.122 0.000 0.438 112 V N 5.750 125.723 119.914 0.097 0.000 2.398 112 V HA 0.246 4.612 4.120 0.070 -0.205 0.282 112 V C -0.236 175.858 176.094 -0.000 0.000 1.014 112 V CA -1.210 61.115 62.300 0.041 0.000 0.838 112 V CB 2.370 34.194 31.823 0.002 0.000 1.018 112 V HN -0.043 8.199 8.190 0.087 0.000 0.432 113 S N 7.948 123.658 115.700 0.017 0.000 2.563 113 S HA 0.058 4.696 4.470 -0.077 -0.214 0.284 113 S C -0.528 174.036 174.600 -0.060 0.000 1.331 113 S CA 1.946 60.129 58.200 -0.029 0.000 1.047 113 S CB 0.501 63.720 63.200 0.033 0.000 0.859 113 S HN -0.053 8.288 8.310 0.051 0.000 0.514 114 L N 1.503 122.607 121.223 -0.197 0.000 2.322 114 L HA 0.219 4.504 4.340 -0.092 0.000 0.269 114 L C -0.765 176.029 176.870 -0.128 0.000 1.012 114 L CA -0.688 54.010 54.840 -0.236 0.000 0.815 114 L CB 2.682 44.235 42.059 -0.844 0.000 1.295 114 L HN 0.148 8.183 8.230 -0.249 0.046 0.438 115 Y N -0.330 120.031 120.300 0.100 0.000 2.655 115 Y HA 0.444 5.273 4.550 0.148 -0.190 0.336 115 Y C -0.484 175.537 175.900 0.201 0.000 1.154 115 Y CA -1.246 56.949 58.100 0.158 0.000 1.055 115 Y CB 4.370 42.910 38.460 0.134 0.000 1.295 115 Y HN -0.307 8.141 8.280 0.280 0.000 0.465 116 G N -0.956 108.118 108.800 0.455 0.000 3.678 116 G HA2 -0.154 4.275 3.960 0.518 0.000 0.235 116 G HA3 -0.154 4.008 3.960 0.338 0.000 0.235 116 G C -2.036 173.109 174.900 0.409 0.000 3.905 116 G CA 0.550 45.905 45.100 0.425 0.000 0.513 116 G HN -0.026 8.615 8.290 0.586 0.000 0.266 117 A N 0.150 123.189 122.820 0.364 0.000 2.540 117 A HA -0.196 4.461 4.320 0.339 -0.134 0.264 117 A C -1.047 176.664 177.584 0.211 0.000 1.080 117 A CA 0.568 52.780 52.037 0.291 0.000 0.776 117 A CB 0.200 19.336 19.000 0.227 0.000 1.011 117 A HN -0.165 8.212 8.150 0.378 0.000 0.514 118 A N 5.131 128.065 122.820 0.190 0.000 2.303 118 A HA 1.124 5.681 4.320 0.056 -0.204 0.317 118 A C -0.576 177.062 177.584 0.091 0.000 1.149 118 A CA -2.299 49.787 52.037 0.081 0.000 0.822 118 A CB 2.245 21.221 19.000 -0.039 0.000 1.131 118 A HN 0.400 8.719 8.150 0.282 0.000 0.493 119 I N -4.984 115.620 120.570 0.058 0.000 2.934 119 I HA 0.414 4.623 4.170 0.065 0.000 0.306 119 I C -1.765 174.377 176.117 0.041 0.000 1.110 119 I CA -2.256 59.078 61.300 0.056 0.000 1.019 119 I CB 3.627 41.661 38.000 0.055 0.000 1.227 119 I HN -0.308 7.926 8.210 0.040 0.000 0.434 120 D N 2.050 122.473 120.400 0.038 0.000 2.323 120 D HA -0.104 4.549 4.640 0.022 0.000 0.239 120 D C 0.571 176.890 176.300 0.033 0.000 1.129 120 D CA 0.623 54.640 54.000 0.028 0.000 0.865 120 D CB 0.019 40.833 40.800 0.023 0.000 0.913 120 D HN 0.233 8.627 8.370 0.041 0.000 0.517 121 M N -4.538 115.086 119.600 0.039 0.000 2.252 121 M HA -0.325 4.175 4.480 0.033 0.000 0.255 121 M C -0.227 176.100 176.300 0.046 0.000 1.085 121 M CA 2.263 57.586 55.300 0.039 0.000 1.059 121 M CB 0.002 32.625 32.600 0.039 0.000 1.375 121 M HN -0.136 8.056 8.290 0.041 0.123 0.409 122 N N 0.000 118.735 118.700 0.059 0.000 1.763 122 N HA 0.000 4.771 4.740 0.052 0.000 0.220 122 N CA 0.000 53.092 53.050 0.070 0.000 0.885 122 N CB 0.000 38.570 38.487 0.138 0.000 1.341 122 N HN 0.000 8.363 8.380 0.057 0.051 0.667