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 1yua_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNGEVAPPKE DPVPLPELPC EKSDAYFVLR DGAAGVFLAA NTFPKSRETR DATA SEQUENCE APLVEELYRF RDRLPEKLRY LADAPQQDPE GNKTMVRFSR KTKQQYVSSE DATA SEQUENCE KDGKATGWSA FYVDGKWVEG KK 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 4.480 4.480 0.000 0.000 0.227 1 M C 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 N N 3.665 122.367 118.700 0.002 0.000 2.276 2 N HA -0.111 4.630 4.740 0.003 0.000 0.279 2 N C -1.022 174.490 175.510 0.003 0.000 1.379 2 N CA 0.518 53.569 53.050 0.003 0.000 0.886 2 N CB 0.255 38.744 38.487 0.004 0.000 1.199 2 N HN -0.348 8.033 8.380 0.002 0.000 0.493 3 G N 1.678 110.479 108.800 0.002 0.000 2.677 3 G HA2 0.148 4.109 3.960 0.002 0.000 0.291 3 G HA3 0.148 4.107 3.960 -0.001 0.000 0.291 3 G C -1.728 173.172 174.900 0.000 0.000 1.435 3 G CA -0.234 44.866 45.100 0.001 0.000 0.826 3 G HN 0.117 8.408 8.290 0.002 0.000 0.491 4 E N 0.728 120.927 120.200 -0.001 0.000 2.810 4 E HA 0.139 4.488 4.350 -0.001 0.000 0.214 4 E C -1.459 175.135 176.600 -0.009 0.000 0.980 4 E CA 0.131 56.530 56.400 -0.002 0.000 1.159 4 E CB 0.289 29.992 29.700 0.005 0.000 1.047 4 E HN 0.304 8.663 8.360 -0.003 0.000 0.484 5 V N -1.721 118.186 119.914 -0.013 0.000 3.424 5 V HA -0.242 3.866 4.120 -0.019 0.000 0.491 5 V C -1.072 175.004 176.094 -0.030 0.000 0.682 5 V CA 0.072 62.359 62.300 -0.020 0.000 2.038 5 V CB -0.287 31.523 31.823 -0.022 0.000 2.479 5 V HN -0.560 7.624 8.190 -0.010 0.000 0.504 6 A N 1.633 124.433 122.820 -0.034 0.000 2.018 6 A HA -0.238 4.057 4.320 -0.041 0.000 0.263 6 A C -1.930 175.627 177.584 -0.046 0.000 1.361 6 A CA -0.141 51.868 52.037 -0.045 0.000 0.737 6 A CB -1.112 17.850 19.000 -0.064 0.000 1.189 6 A HN 0.218 8.351 8.150 -0.029 0.000 0.304 7 P HA 0.226 4.635 4.420 -0.018 0.000 0.274 7 P C -1.933 175.346 177.300 -0.034 0.000 1.231 7 P CA -1.650 61.436 63.100 -0.024 0.000 0.790 7 P CB 0.190 31.883 31.700 -0.012 0.000 0.951 8 P HA -0.201 4.177 4.420 -0.070 0.000 0.220 8 P C -0.563 176.721 177.300 -0.026 0.000 1.144 8 P CA 1.127 64.210 63.100 -0.029 0.000 0.800 8 P CB 0.283 31.994 31.700 0.019 0.000 0.772 9 K N 0.155 120.548 120.400 -0.013 0.000 2.412 9 K HA -0.144 4.176 4.320 -0.001 0.000 0.281 9 K C -0.957 175.635 176.600 -0.013 0.000 1.027 9 K CA 0.796 57.079 56.287 -0.007 0.000 0.989 9 K CB 0.210 32.710 32.500 -0.000 0.000 0.935 9 K HN -0.423 7.778 8.250 -0.009 0.044 0.475 10 E N 1.295 121.489 120.200 -0.009 0.000 3.939 10 E HA 0.019 4.366 4.350 -0.004 0.000 0.383 10 E C -2.660 173.939 176.600 -0.001 0.000 1.054 10 E CA 0.301 56.695 56.400 -0.009 0.000 0.820 10 E CB 2.400 32.086 29.700 -0.023 0.000 1.254 10 E HN -0.205 8.154 8.360 -0.001 0.000 0.517 11 D N 3.778 124.184 120.400 0.010 0.000 2.517 11 D HA 0.351 5.009 4.640 0.029 0.000 0.301 11 D C -1.375 174.936 176.300 0.018 0.000 1.202 11 D CA -2.674 51.340 54.000 0.024 0.000 0.910 11 D CB 0.018 40.840 40.800 0.036 0.000 1.021 11 D HN -0.098 8.277 8.370 0.009 0.000 0.499 12 P HA 0.010 4.436 4.420 0.011 0.000 0.196 12 P C -0.049 177.258 177.300 0.010 0.000 1.151 12 P CA 0.403 63.508 63.100 0.009 0.000 0.857 12 P CB 0.591 32.296 31.700 0.008 0.000 0.703 13 V N -0.121 119.794 119.914 0.000 0.000 2.204 13 V HA 0.310 4.434 4.120 0.007 0.000 0.264 13 V C -2.466 173.619 176.094 -0.015 0.000 1.106 13 V CA -3.178 59.118 62.300 -0.006 0.000 0.947 13 V CB -0.684 31.128 31.823 -0.018 0.000 1.164 13 V HN -0.440 7.746 8.190 -0.006 0.000 0.461 14 P HA 0.011 4.480 4.420 0.082 0.000 0.276 14 P C -1.554 175.781 177.300 0.058 0.000 1.230 14 P CA -0.557 62.595 63.100 0.087 0.000 0.776 14 P CB 1.071 32.864 31.700 0.155 0.000 0.888 15 L N 1.501 122.769 121.223 0.074 0.000 3.096 15 L HA 0.498 4.823 4.340 -0.026 0.000 0.272 15 L C -1.016 175.924 176.870 0.117 0.000 1.311 15 L CA -2.481 52.320 54.840 -0.064 0.000 0.943 15 L CB -0.880 40.868 42.059 -0.519 0.000 1.348 15 L HN -0.417 7.818 8.230 0.165 0.094 0.562 16 P HA -0.268 3.836 4.420 -0.526 0.000 0.219 16 P C -0.055 177.253 177.300 0.012 0.000 1.147 16 P CA 2.135 65.071 63.100 -0.273 0.000 0.821 16 P CB 0.040 31.406 31.700 -0.556 0.000 0.771 17 E N -3.834 116.470 120.200 0.173 0.000 2.382 17 E HA -0.029 4.391 4.350 0.116 0.000 0.190 17 E C -0.808 175.983 176.600 0.319 0.000 1.125 17 E CA 0.287 56.836 56.400 0.249 0.000 0.929 17 E CB -0.795 29.096 29.700 0.317 0.000 1.053 17 E HN 0.199 8.639 8.360 0.232 0.059 0.475 18 L N -0.599 120.754 121.223 0.218 0.000 2.514 18 L HA 0.482 4.876 4.340 0.089 0.000 0.257 18 L C -2.953 173.968 176.870 0.084 0.000 1.101 18 L CA -3.006 51.894 54.840 0.100 0.000 0.911 18 L CB 3.055 45.096 42.059 -0.029 0.000 1.162 18 L HN -0.324 7.900 8.230 0.209 0.132 0.477 19 P HA -0.016 4.696 4.420 0.189 -0.179 0.267 19 P C -0.786 176.562 177.300 0.080 0.000 1.195 19 P CA 0.365 63.528 63.100 0.104 0.000 0.773 19 P CB 0.488 32.219 31.700 0.051 0.000 0.837 20 C N 2.435 121.855 119.300 0.200 0.000 5.163 20 C HA -0.080 4.700 4.460 0.534 0.000 0.213 20 C C 1.266 176.362 174.990 0.177 0.000 1.982 20 C CA 0.634 59.852 59.018 0.333 0.000 1.432 20 C CB 1.376 29.291 27.740 0.292 0.000 1.804 20 C HN 0.143 8.491 8.230 0.197 0.000 0.575 21 E N -1.184 119.093 120.200 0.128 0.000 2.101 21 E HA -0.081 4.313 4.350 0.072 0.000 0.194 21 E C 0.014 176.645 176.600 0.051 0.000 0.950 21 E CA 1.356 57.802 56.400 0.076 0.000 0.917 21 E CB 1.273 31.007 29.700 0.057 0.000 0.963 21 E HN 0.108 8.541 8.360 0.121 0.000 0.476 22 K N -4.148 116.281 120.400 0.048 0.000 3.315 22 K HA 0.063 4.409 4.320 0.043 0.000 0.118 22 K C -1.296 175.326 176.600 0.037 0.000 0.918 22 K CA 0.847 57.157 56.287 0.039 0.000 0.998 22 K CB -0.382 32.133 32.500 0.026 0.000 0.629 22 K HN 0.183 8.463 8.250 0.050 0.000 0.354 23 S N 0.239 115.966 115.700 0.045 0.000 2.664 23 S HA 0.114 4.602 4.470 0.031 0.000 0.245 23 S C -0.681 173.954 174.600 0.059 0.000 1.019 23 S CA 0.169 58.392 58.200 0.039 0.000 0.996 23 S CB 0.235 63.450 63.200 0.024 0.000 0.878 23 S HN 0.047 8.390 8.310 0.055 0.000 0.493 24 D N -0.738 119.709 120.400 0.079 0.000 3.099 24 D HA -0.205 4.497 4.640 0.103 0.000 0.213 24 D C -1.687 174.729 176.300 0.194 0.000 1.121 24 D CA 1.006 55.072 54.000 0.111 0.000 0.951 24 D CB -1.284 39.568 40.800 0.086 0.000 1.102 24 D HN 0.151 8.498 8.370 0.074 0.067 0.423 25 A N -1.613 121.312 122.820 0.174 0.000 2.247 25 A HA 0.205 4.651 4.320 0.209 0.000 0.313 25 A C -1.416 176.366 177.584 0.330 0.000 1.109 25 A CA -0.801 51.337 52.037 0.167 0.000 0.890 25 A CB 2.664 21.659 19.000 -0.007 0.000 1.239 25 A HN -0.086 8.100 8.150 0.124 0.038 0.506 26 Y N -7.843 112.519 120.300 0.103 0.000 2.829 26 Y HA 0.346 5.099 4.550 0.190 -0.089 0.322 26 Y C -2.094 173.963 175.900 0.261 0.000 1.357 26 Y CA -2.690 55.509 58.100 0.165 0.000 1.081 26 Y CB 1.153 39.667 38.460 0.090 0.000 1.339 26 Y HN -0.280 7.587 8.280 -0.688 0.000 0.469 27 F N 0.110 120.066 119.950 0.010 0.000 2.351 27 F HA 0.236 4.759 4.527 -0.220 -0.128 0.362 27 F C -0.216 175.490 175.800 -0.157 0.000 1.131 27 F CA -1.378 56.530 58.000 -0.153 0.000 1.187 27 F CB -0.092 38.809 39.000 -0.165 0.000 1.434 27 F HN -0.109 8.493 8.300 0.503 0.000 0.553 28 V N 5.363 125.164 119.914 -0.188 0.000 2.370 28 V HA -0.121 4.106 4.120 0.017 -0.097 0.257 28 V C -1.081 174.872 176.094 -0.235 0.000 1.064 28 V CA -0.928 61.297 62.300 -0.125 0.000 0.975 28 V CB -0.301 31.432 31.823 -0.151 0.000 1.067 28 V HN 0.042 8.007 8.190 -0.374 0.000 0.485 29 L N 9.432 130.548 121.223 -0.178 0.000 2.559 29 L HA -0.117 4.188 4.340 -0.301 -0.146 0.274 29 L C -1.825 174.972 176.870 -0.123 0.000 1.205 29 L CA 1.091 55.816 54.840 -0.192 0.000 0.907 29 L CB 0.147 42.136 42.059 -0.116 0.000 1.153 29 L HN 0.047 8.200 8.230 -0.128 0.000 0.490 30 R N 5.399 125.843 120.500 -0.094 0.000 3.121 30 R HA 0.419 4.798 4.340 0.065 0.000 0.242 30 R C -2.704 173.812 176.300 0.360 0.000 1.402 30 R CA -0.986 55.200 56.100 0.144 0.000 1.042 30 R CB 4.438 34.858 30.300 0.199 0.000 1.410 30 R HN 0.345 8.456 8.270 -0.265 0.000 0.494 31 D N -1.759 118.783 120.400 0.237 0.000 2.478 31 D HA 0.182 4.938 4.640 0.058 -0.082 0.240 31 D C -0.929 175.286 176.300 -0.140 0.000 1.364 31 D CA -0.337 53.690 54.000 0.045 0.000 0.987 31 D CB 1.368 42.182 40.800 0.024 0.000 1.328 31 D HN 0.109 8.583 8.370 0.173 0.000 0.584 32 G N -0.086 108.467 108.800 -0.412 0.000 5.413 32 G HA2 -0.076 3.713 3.960 -0.284 0.000 0.206 32 G HA3 -0.076 3.687 3.960 -0.328 0.000 0.206 32 G C -1.550 173.007 174.900 -0.572 0.000 0.794 32 G CA 0.905 45.764 45.100 -0.401 0.000 0.751 32 G HN 0.112 8.013 8.290 -0.648 0.000 0.334 33 A N 0.191 122.605 122.820 -0.676 0.000 3.317 33 A HA 0.183 4.232 4.320 -0.452 0.000 0.307 33 A C -0.523 176.769 177.584 -0.487 0.000 1.003 33 A CA 0.109 51.792 52.037 -0.589 0.000 0.882 33 A CB 0.361 18.884 19.000 -0.795 0.000 1.136 33 A HN -0.478 7.290 8.150 -0.636 0.000 0.488 34 A N -2.569 119.955 122.820 -0.493 0.000 2.945 34 A HA -0.244 3.696 4.320 -0.633 0.000 0.263 34 A C -0.872 175.846 177.584 -1.443 0.000 1.293 34 A CA 0.750 52.312 52.037 -0.793 0.000 0.944 34 A CB -0.788 17.892 19.000 -0.533 0.000 1.093 34 A HN 0.294 8.203 8.150 -0.402 0.000 0.786 35 G N -5.229 103.108 108.800 -0.772 0.000 2.458 35 G HA2 -0.043 3.687 3.960 -0.384 0.000 0.066 35 G HA3 -0.043 3.616 3.960 -0.502 0.000 0.066 35 G C -2.350 172.426 174.900 -0.207 0.000 0.986 35 G CA 0.099 44.902 45.100 -0.495 0.000 1.131 35 G HN -0.474 7.485 8.290 -0.568 -0.010 0.453 36 V N -0.154 119.738 119.914 -0.036 0.000 3.103 36 V HA 0.733 4.903 4.120 0.085 0.000 0.318 36 V C -1.900 174.346 176.094 0.254 0.000 1.114 36 V CA -2.800 59.560 62.300 0.101 0.000 1.020 36 V CB 3.283 35.188 31.823 0.137 0.000 1.085 36 V HN -0.294 7.907 8.190 0.019 0.000 0.446 37 F N -3.972 115.951 119.950 -0.045 0.000 3.410 37 F HA 0.374 4.987 4.527 -0.013 -0.094 0.328 37 F C -3.267 172.495 175.800 -0.063 0.000 1.099 37 F CA -1.617 56.357 58.000 -0.043 0.000 0.841 37 F CB 1.228 40.190 39.000 -0.063 0.000 1.527 37 F HN -0.085 8.548 8.300 0.555 0.000 0.478 38 L N -1.651 119.149 121.223 -0.705 0.000 2.471 38 L HA 0.324 4.170 4.340 -0.824 0.000 0.263 38 L C -0.954 175.181 176.870 -1.226 0.000 0.985 38 L CA -0.231 54.120 54.840 -0.815 0.000 0.868 38 L CB 1.876 43.825 42.059 -0.182 0.000 1.203 38 L HN -0.271 7.712 8.230 -0.412 0.000 0.429 39 A N 3.300 125.262 122.820 -1.431 0.000 2.279 39 A HA 0.488 4.413 4.320 -0.897 -0.143 0.303 39 A C -1.550 175.510 177.584 -0.874 0.000 1.108 39 A CA -2.274 49.167 52.037 -0.993 0.000 0.830 39 A CB 2.400 21.024 19.000 -0.626 0.000 1.106 39 A HN -0.120 7.115 8.150 -1.525 0.000 0.493 40 A N -0.984 121.414 122.820 -0.703 0.000 2.440 40 A HA 0.210 4.387 4.320 -0.618 -0.227 0.251 40 A C 1.210 178.579 177.584 -0.359 0.000 1.089 40 A CA -1.014 50.714 52.037 -0.516 0.000 0.779 40 A CB 0.671 19.514 19.000 -0.263 0.000 1.022 40 A HN 0.158 7.985 8.150 -0.539 0.000 0.492 41 N N 3.274 121.676 118.700 -0.497 0.000 2.550 41 N HA -0.192 4.347 4.740 -0.336 0.000 0.186 41 N C 0.046 175.420 175.510 -0.227 0.000 1.110 41 N CA 1.993 54.766 53.050 -0.463 0.000 0.912 41 N CB 0.203 38.114 38.487 -0.959 0.000 0.968 41 N HN 0.344 8.344 8.380 -0.632 0.000 0.448 42 T N -3.772 110.686 114.554 -0.160 0.000 3.086 42 T HA 0.035 4.358 4.350 -0.045 0.000 0.250 42 T C -0.300 174.396 174.700 -0.007 0.000 1.074 42 T CA -0.789 61.275 62.100 -0.060 0.000 0.988 42 T CB 0.053 68.890 68.868 -0.051 0.000 0.988 42 T HN -0.283 7.755 8.240 -0.198 0.083 0.530 43 F N 5.934 125.800 119.950 -0.140 0.000 2.613 43 F HA -0.241 4.335 4.527 -0.094 -0.105 0.373 43 F C -1.381 174.379 175.800 -0.067 0.000 1.085 43 F CA 0.463 58.401 58.000 -0.103 0.000 1.309 43 F CB 0.533 39.466 39.000 -0.113 0.000 0.986 43 F HN -0.520 7.644 8.300 0.071 0.179 0.592 44 P HA -0.030 2.833 4.420 -2.594 0.000 0.241 44 P C -0.459 176.512 177.300 -0.548 0.000 1.191 44 P CA 0.300 62.449 63.100 -1.585 0.000 0.771 44 P CB 0.641 31.486 31.700 -1.426 0.000 0.929 45 K N -0.788 119.430 120.400 -0.305 0.000 2.242 45 K HA -0.303 3.927 4.320 -0.150 0.000 0.206 45 K C -0.792 175.740 176.600 -0.113 0.000 1.045 45 K CA 2.135 58.328 56.287 -0.157 0.000 0.930 45 K CB -0.024 32.422 32.500 -0.091 0.000 0.726 45 K HN -0.389 7.629 8.250 -0.279 0.065 0.462 46 S N -2.842 112.794 115.700 -0.106 0.000 2.746 46 S HA 0.191 4.645 4.470 -0.027 0.000 0.273 46 S C -0.902 173.685 174.600 -0.021 0.000 1.172 46 S CA -0.704 57.470 58.200 -0.044 0.000 1.116 46 S CB 0.676 63.865 63.200 -0.019 0.000 1.057 46 S HN -0.236 7.954 8.310 -0.130 0.042 0.483 47 R N 3.739 124.238 120.500 -0.001 0.000 2.320 47 R HA -0.086 4.386 4.340 0.220 0.000 0.211 47 R C -0.607 175.720 176.300 0.045 0.000 0.931 47 R CA 0.068 56.219 56.100 0.086 0.000 1.071 47 R CB 0.220 30.566 30.300 0.076 0.000 1.025 47 R HN 0.339 8.597 8.270 -0.020 0.000 0.495 48 E N 0.249 120.453 120.200 0.008 0.000 2.026 48 E HA -0.178 4.235 4.350 0.106 0.000 0.249 48 E C -0.769 175.758 176.600 -0.122 0.000 1.273 48 E CA 0.845 57.281 56.400 0.059 0.000 0.991 48 E CB -1.554 28.320 29.700 0.290 0.000 1.076 48 E HN -0.191 8.080 8.360 0.007 0.094 0.438 49 T N 0.197 114.747 114.554 -0.006 0.000 2.907 49 T HA 0.401 4.804 4.350 -0.311 -0.240 0.292 49 T C -1.054 173.746 174.700 0.167 0.000 1.043 49 T CA -2.224 59.866 62.100 -0.017 0.000 1.003 49 T CB 2.817 71.814 68.868 0.214 0.000 1.084 49 T HN -0.144 8.137 8.240 0.073 0.003 0.483 50 R N -1.184 119.445 120.500 0.214 0.000 3.652 50 R HA -0.029 4.454 4.340 0.238 0.000 0.274 50 R C -1.798 174.621 176.300 0.198 0.000 0.967 50 R CA -0.529 55.701 56.100 0.218 0.000 0.907 50 R CB 0.224 30.618 30.300 0.156 0.000 1.311 50 R HN -0.268 8.069 8.270 0.112 0.000 0.552 51 A N -0.584 122.335 122.820 0.165 0.000 2.614 51 A HA -0.080 4.458 4.320 0.166 -0.119 0.231 51 A C -1.472 176.171 177.584 0.099 0.000 1.076 51 A CA -0.433 51.682 52.037 0.131 0.000 0.767 51 A CB -0.402 18.645 19.000 0.079 0.000 1.012 51 A HN 0.305 8.541 8.150 0.143 0.000 0.512 52 P HA -0.053 4.402 4.420 0.059 0.000 0.286 52 P C -1.080 176.243 177.300 0.038 0.000 1.269 52 P CA -0.892 62.237 63.100 0.050 0.000 0.787 52 P CB 0.758 32.471 31.700 0.023 0.000 0.920 53 L N 4.184 125.424 121.223 0.029 0.000 2.615 53 L HA -0.186 4.159 4.340 0.009 0.000 0.271 53 L C 1.035 177.916 176.870 0.018 0.000 1.183 53 L CA -0.132 54.717 54.840 0.015 0.000 0.933 53 L CB -0.567 41.496 42.059 0.006 0.000 1.199 53 L HN 0.302 8.549 8.230 0.029 0.000 0.487 54 V N 6.674 126.585 119.914 -0.005 0.000 2.278 54 V HA -0.570 3.556 4.120 0.010 0.000 0.251 54 V C 1.856 177.968 176.094 0.030 0.000 1.062 54 V CA 4.290 66.586 62.300 -0.007 0.000 1.038 54 V CB -0.721 31.057 31.823 -0.076 0.000 0.646 54 V HN 0.054 8.232 8.190 -0.020 0.000 0.447 55 E N -1.388 118.813 120.200 0.003 0.000 2.058 55 E HA -0.483 3.876 4.350 0.015 0.000 0.194 55 E C 2.324 178.978 176.600 0.090 0.000 0.997 55 E CA 3.497 59.908 56.400 0.019 0.000 0.801 55 E CB -1.113 28.570 29.700 -0.029 0.000 0.746 55 E HN -0.094 8.249 8.360 -0.027 0.001 0.450 56 E N -0.591 119.664 120.200 0.091 0.000 2.265 56 E HA -0.280 4.181 4.350 0.184 0.000 0.196 56 E C 2.537 179.302 176.600 0.275 0.000 0.996 56 E CA 2.444 58.953 56.400 0.181 0.000 0.832 56 E CB -0.564 29.219 29.700 0.137 0.000 0.756 56 E HN -0.696 7.628 8.360 0.053 0.067 0.491 57 L N -0.609 120.718 121.223 0.174 0.000 2.072 57 L HA -0.327 4.123 4.340 0.183 0.000 0.205 57 L C 1.023 177.985 176.870 0.152 0.000 1.079 57 L CA 2.581 57.513 54.840 0.155 0.000 0.752 57 L CB 0.004 42.105 42.059 0.071 0.000 0.906 57 L HN -0.188 7.946 8.230 0.119 0.167 0.436 58 Y N -3.240 117.080 120.300 0.034 0.000 2.181 58 Y HA -0.403 4.147 4.550 0.001 0.000 0.288 58 Y C 2.564 178.456 175.900 -0.013 0.000 1.146 58 Y CA 2.974 61.075 58.100 0.002 0.000 1.164 58 Y CB 0.359 38.805 38.460 -0.023 0.000 0.982 58 Y HN -0.524 7.817 8.280 0.248 0.087 0.515 59 R N -0.699 119.902 120.500 0.170 0.000 2.148 59 R HA -0.267 4.072 4.340 -0.002 0.000 0.227 59 R C 1.615 177.769 176.300 -0.244 0.000 1.103 59 R CA 2.827 58.905 56.100 -0.037 0.000 0.983 59 R CB -0.101 30.145 30.300 -0.090 0.000 0.874 59 R HN -0.628 7.768 8.270 0.218 0.005 0.451 60 F N -2.986 116.948 119.950 -0.027 0.000 2.668 60 F HA 0.213 4.717 4.527 -0.038 0.000 0.297 60 F C -0.382 175.368 175.800 -0.082 0.000 1.124 60 F CA -0.416 57.558 58.000 -0.043 0.000 1.353 60 F CB -0.025 38.962 39.000 -0.023 0.000 0.992 60 F HN -0.621 7.662 8.300 0.224 0.151 0.524 61 R N 1.248 121.723 120.500 -0.041 0.000 2.081 61 R HA -0.323 3.968 4.340 -0.082 0.000 0.235 61 R C 2.038 178.289 176.300 -0.082 0.000 1.131 61 R CA 4.029 60.055 56.100 -0.124 0.000 0.960 61 R CB -0.227 29.870 30.300 -0.339 0.000 0.856 61 R HN -0.685 7.330 8.270 -0.109 0.189 0.436 62 D N -1.575 118.772 120.400 -0.088 0.000 2.265 62 D HA -0.156 4.445 4.640 -0.065 0.000 0.208 62 D C 1.027 177.323 176.300 -0.007 0.000 0.977 62 D CA 2.510 56.475 54.000 -0.058 0.000 0.871 62 D CB -0.440 40.317 40.800 -0.072 0.000 0.925 62 D HN 0.287 8.584 8.370 -0.122 0.000 0.485 63 R N -3.892 116.636 120.500 0.047 0.000 2.365 63 R HA 0.108 4.480 4.340 0.053 0.000 0.223 63 R C -0.469 175.868 176.300 0.062 0.000 0.899 63 R CA -0.627 55.525 56.100 0.087 0.000 1.059 63 R CB 1.071 31.495 30.300 0.206 0.000 1.086 63 R HN -0.641 7.500 8.270 0.064 0.167 0.522 64 L N 1.578 122.826 121.223 0.041 0.000 2.628 64 L HA -0.098 4.247 4.340 0.008 0.000 0.292 64 L C -0.857 176.008 176.870 -0.009 0.000 1.250 64 L CA 0.365 55.206 54.840 0.002 0.000 0.892 64 L CB 0.526 42.562 42.059 -0.039 0.000 1.138 64 L HN -0.782 7.278 8.230 0.038 0.193 0.502 65 P HA 0.031 4.453 4.420 0.002 0.000 0.253 65 P C 0.021 177.315 177.300 -0.010 0.000 1.281 65 P CA 0.326 63.422 63.100 -0.006 0.000 0.792 65 P CB 0.115 31.814 31.700 -0.002 0.000 1.193 66 E N -2.195 117.987 120.200 -0.029 0.000 4.979 66 E HA -0.432 3.897 4.350 -0.035 0.000 0.189 66 E C -0.234 176.346 176.600 -0.033 0.000 1.006 66 E CA 2.722 59.108 56.400 -0.024 0.000 2.188 66 E CB -1.610 28.094 29.700 0.006 0.000 1.757 66 E HN 0.609 8.825 8.360 -0.039 0.121 0.479 67 K N -0.654 119.736 120.400 -0.017 0.000 2.569 67 K HA -0.087 4.312 4.320 0.132 0.000 0.193 67 K C -0.041 176.421 176.600 -0.229 0.000 1.026 67 K CA 1.678 57.983 56.287 0.030 0.000 1.093 67 K CB -0.182 32.373 32.500 0.090 0.000 0.849 67 K HN -0.241 7.888 8.250 -0.007 0.117 0.509 68 L N -2.011 118.971 121.223 -0.402 0.000 2.966 68 L HA 0.229 3.902 4.340 -1.111 0.000 0.262 68 L C 0.338 176.777 176.870 -0.719 0.000 1.165 68 L CA -1.090 53.334 54.840 -0.693 0.000 0.978 68 L CB 0.020 41.908 42.059 -0.284 0.000 1.337 68 L HN -0.484 7.481 8.230 -0.241 0.120 0.563 69 R N 1.583 121.805 120.500 -0.462 0.000 2.153 69 R HA -0.464 3.791 4.340 -0.140 0.000 0.252 69 R C 1.720 177.909 176.300 -0.185 0.000 1.158 69 R CA 3.815 59.790 56.100 -0.208 0.000 0.975 69 R CB -0.391 29.885 30.300 -0.039 0.000 0.871 69 R HN -0.636 7.425 8.270 -0.349 0.000 0.450 70 Y N -6.285 113.979 120.300 -0.060 0.000 2.243 70 Y HA -0.170 4.292 4.550 -0.146 0.000 0.293 70 Y C 1.402 177.239 175.900 -0.106 0.000 1.124 70 Y CA 1.258 59.169 58.100 -0.315 0.000 1.159 70 Y CB -1.456 36.424 38.460 -0.966 0.000 1.008 70 Y HN -0.169 7.482 8.280 -1.023 0.015 0.527 71 L N 0.240 121.343 121.223 -0.201 0.000 1.961 71 L HA -0.463 4.205 4.340 0.548 0.000 0.210 71 L C 2.457 179.362 176.870 0.060 0.000 1.072 71 L CA 2.517 57.450 54.840 0.154 0.000 0.749 71 L CB -0.307 41.761 42.059 0.017 0.000 0.889 71 L HN -0.553 6.915 8.230 -1.152 0.072 0.432 72 A N -3.207 119.585 122.820 -0.046 0.000 2.024 72 A HA -0.284 4.048 4.320 0.020 0.000 0.220 72 A C 1.386 179.001 177.584 0.052 0.000 1.164 72 A CA 2.613 54.652 52.037 0.003 0.000 0.643 72 A CB -0.843 18.143 19.000 -0.024 0.000 0.806 72 A HN -0.149 7.909 8.150 -0.153 0.000 0.451 73 D N -1.750 118.695 120.400 0.075 0.000 2.144 73 D HA -0.136 4.596 4.640 0.153 0.000 0.200 73 D C 0.272 176.610 176.300 0.064 0.000 0.978 73 D CA 1.632 55.722 54.000 0.150 0.000 0.833 73 D CB 0.336 41.285 40.800 0.249 0.000 0.961 73 D HN -0.508 7.759 8.370 0.041 0.128 0.470 74 A N 0.439 123.210 122.820 -0.082 0.000 2.536 74 A HA -0.135 3.442 4.320 -1.239 0.000 0.234 74 A C -2.368 174.955 177.584 -0.435 0.000 1.076 74 A CA -0.875 50.655 52.037 -0.845 0.000 0.769 74 A CB -0.553 17.464 19.000 -1.639 0.000 1.020 74 A HN -0.544 7.583 8.150 0.126 0.099 0.508 75 P HA -0.164 4.126 4.420 -0.215 0.000 0.270 75 P C -1.605 175.531 177.300 -0.272 0.000 1.221 75 P CA 0.365 63.292 63.100 -0.288 0.000 0.788 75 P CB 0.806 32.310 31.700 -0.327 0.000 0.904 76 Q N -3.323 116.330 119.800 -0.245 0.000 2.129 76 Q HA 0.183 4.423 4.340 -0.166 0.000 0.274 76 Q C -0.976 174.892 176.000 -0.220 0.000 0.854 76 Q CA -0.744 54.944 55.803 -0.191 0.000 1.123 76 Q CB 0.381 29.035 28.738 -0.139 0.000 1.226 76 Q HN 0.201 8.320 8.270 -0.251 0.000 0.454 77 Q N -5.710 113.893 119.800 -0.327 0.000 3.085 77 Q HA 0.181 4.412 4.340 -0.271 -0.054 0.334 77 Q C -1.989 173.669 176.000 -0.569 0.000 0.836 77 Q CA -0.425 55.175 55.803 -0.338 0.000 0.928 77 Q CB 0.322 28.916 28.738 -0.240 0.000 1.436 77 Q HN -0.332 7.625 8.270 -0.421 0.060 0.503 78 D N -0.141 119.970 120.400 -0.482 0.000 2.553 78 D HA 0.515 4.589 4.640 -0.944 0.000 0.249 78 D C -0.897 175.202 176.300 -0.335 0.000 1.062 78 D CA -2.383 51.247 54.000 -0.616 0.000 1.085 78 D CB 1.955 42.435 40.800 -0.532 0.000 1.350 78 D HN -0.274 7.989 8.370 -0.325 -0.088 0.575 79 P HA -0.181 4.160 4.420 -0.131 0.000 0.220 79 P C -0.595 176.643 177.300 -0.104 0.000 1.144 79 P CA 2.342 65.361 63.100 -0.135 0.000 0.800 79 P CB 0.362 32.022 31.700 -0.067 0.000 0.772 80 E N -4.258 115.879 120.200 -0.105 0.000 2.250 80 E HA -0.018 4.298 4.350 -0.056 0.000 0.192 80 E C 0.614 177.162 176.600 -0.085 0.000 0.986 80 E CA 0.054 56.411 56.400 -0.072 0.000 0.849 80 E CB 0.718 30.389 29.700 -0.048 0.000 0.797 80 E HN -0.014 8.226 8.360 -0.130 0.042 0.482 81 G N -2.144 106.584 108.800 -0.120 0.000 2.545 81 G HA2 -0.326 3.553 3.960 -0.135 0.000 0.195 81 G HA3 -0.326 3.580 3.960 -0.091 0.000 0.195 81 G C -2.178 172.652 174.900 -0.118 0.000 1.009 81 G CA -0.212 44.818 45.100 -0.117 0.000 0.703 81 G HN -0.415 7.668 8.290 -0.155 0.114 0.479 82 N N 1.258 119.897 118.700 -0.101 0.000 2.292 82 N HA -0.301 4.441 4.740 -0.056 -0.036 0.284 82 N C 0.413 175.858 175.510 -0.109 0.000 1.387 82 N CA -0.401 52.602 53.050 -0.079 0.000 0.961 82 N CB -1.474 36.984 38.487 -0.048 0.000 1.356 82 N HN 0.044 8.306 8.380 -0.092 0.062 0.491 83 K N 3.807 124.151 120.400 -0.094 0.000 2.580 83 K HA -0.285 4.158 4.320 -0.140 -0.207 0.278 83 K C -0.223 176.319 176.600 -0.096 0.000 0.960 83 K CA 2.190 58.414 56.287 -0.105 0.000 0.988 83 K CB 0.605 33.063 32.500 -0.070 0.000 0.887 83 K HN -0.490 7.715 8.250 -0.076 0.000 0.509 84 T N 2.002 116.484 114.554 -0.121 0.000 2.770 84 T HA 0.320 4.777 4.350 -0.006 -0.111 0.283 84 T C -0.552 174.125 174.700 -0.038 0.000 0.988 84 T CA -0.704 61.355 62.100 -0.069 0.000 0.957 84 T CB 0.678 69.456 68.868 -0.150 0.000 0.930 84 T HN 0.136 8.187 8.240 -0.147 0.101 0.443 85 M N 5.199 124.801 119.600 0.002 0.000 2.679 85 M HA 0.397 4.972 4.480 -0.009 -0.100 0.287 85 M C -2.110 174.183 176.300 -0.013 0.000 1.202 85 M CA -0.776 54.523 55.300 -0.001 0.000 0.911 85 M CB 2.845 35.455 32.600 0.017 0.000 1.556 85 M HN 0.062 8.370 8.290 0.030 0.000 0.511 86 V N -0.055 119.857 119.914 -0.003 0.000 2.953 86 V HA -0.042 4.073 4.120 -0.008 0.000 0.304 86 V C -0.505 175.515 176.094 -0.122 0.000 1.073 86 V CA -0.080 62.214 62.300 -0.011 0.000 1.064 86 V CB 1.029 32.897 31.823 0.074 0.000 1.047 86 V HN -0.278 7.923 8.190 0.017 0.000 0.478 87 R N -0.148 120.155 120.500 -0.328 0.000 2.906 87 R HA 0.249 4.448 4.340 -0.235 0.000 0.258 87 R C -2.091 174.006 176.300 -0.339 0.000 1.156 87 R CA -2.815 52.930 56.100 -0.591 0.000 0.996 87 R CB 3.613 32.914 30.300 -1.664 0.000 1.259 87 R HN -0.165 7.875 8.270 -0.269 0.068 0.462 88 F N 0.806 120.604 119.950 -0.253 0.000 2.581 88 F HA 0.509 5.308 4.527 0.136 -0.190 0.311 88 F C -1.357 174.700 175.800 0.428 0.000 1.113 88 F CA -1.099 56.975 58.000 0.123 0.000 0.935 88 F CB 3.652 42.698 39.000 0.077 0.000 1.232 88 F HN 0.184 8.489 8.300 0.008 0.000 0.445 89 S N 5.013 120.409 115.700 -0.507 0.000 2.473 89 S HA 0.384 4.871 4.470 0.027 0.000 0.307 89 S C -0.270 173.975 174.600 -0.592 0.000 1.094 89 S CA -1.040 57.006 58.200 -0.257 0.000 1.070 89 S CB 2.629 65.802 63.200 -0.046 0.000 1.019 89 S HN 0.174 7.893 8.310 -0.985 0.000 0.480 90 R N 4.419 124.824 120.500 -0.158 0.000 2.246 90 R HA -0.108 4.251 4.340 0.032 0.000 0.199 90 R C 0.843 177.116 176.300 -0.045 0.000 0.984 90 R CA 1.888 57.984 56.100 -0.007 0.000 1.015 90 R CB -0.072 30.311 30.300 0.138 0.000 0.930 90 R HN 0.520 8.776 8.270 -0.023 0.000 0.475 91 K N -1.511 118.842 120.400 -0.077 0.000 2.280 91 K HA -0.149 4.141 4.320 -0.050 0.000 0.202 91 K C 0.483 177.029 176.600 -0.089 0.000 1.047 91 K CA 2.016 58.258 56.287 -0.076 0.000 0.942 91 K CB -0.443 31.998 32.500 -0.098 0.000 0.739 91 K HN -0.084 8.076 8.250 -0.087 0.038 0.457 92 T N -7.951 106.531 114.554 -0.121 0.000 3.407 92 T HA 0.000 4.305 4.350 -0.076 0.000 0.308 92 T C -1.028 173.606 174.700 -0.110 0.000 0.919 92 T CA -1.163 60.874 62.100 -0.106 0.000 0.960 92 T CB 1.308 70.104 68.868 -0.119 0.000 1.193 92 T HN -0.822 7.279 8.240 -0.167 0.039 0.568 93 K N -0.545 119.757 120.400 -0.163 0.000 4.040 93 K HA -0.430 3.856 4.320 -0.192 -0.081 0.279 93 K C -1.161 175.380 176.600 -0.100 0.000 0.890 93 K CA 1.508 57.756 56.287 -0.065 0.000 0.782 93 K CB -2.572 30.045 32.500 0.195 0.000 1.613 93 K HN -0.233 7.773 8.250 -0.183 0.134 0.440 94 Q N -3.006 116.542 119.800 -0.420 0.000 2.943 94 Q HA 0.234 4.617 4.340 0.071 0.000 0.328 94 Q C -2.434 173.566 176.000 -0.000 0.000 0.934 94 Q CA -1.539 54.218 55.803 -0.078 0.000 0.782 94 Q CB 4.897 33.605 28.738 -0.050 0.000 1.470 94 Q HN -0.543 7.183 8.270 -0.907 0.000 0.503 95 Q N 0.100 119.999 119.800 0.165 0.000 2.333 95 Q HA 0.657 5.346 4.340 0.279 -0.181 0.265 95 Q C -1.110 175.101 176.000 0.351 0.000 0.989 95 Q CA -1.172 54.797 55.803 0.276 0.000 0.842 95 Q CB 1.536 30.486 28.738 0.352 0.000 1.262 95 Q HN 0.450 8.789 8.270 0.115 0.000 0.451 96 Y N 3.061 123.520 120.300 0.265 0.000 2.376 96 Y HA 0.572 5.508 4.550 0.571 -0.044 0.340 96 Y C -2.108 173.892 175.900 0.168 0.000 0.965 96 Y CA -2.767 55.468 58.100 0.225 0.000 1.078 96 Y CB 2.294 40.621 38.460 -0.223 0.000 1.193 96 Y HN -0.104 8.028 8.280 -0.059 0.112 0.452 97 V N -1.693 118.344 119.914 0.204 0.000 3.036 97 V HA 0.670 4.911 4.120 -0.075 -0.166 0.308 97 V C -0.552 175.645 176.094 0.172 0.000 1.070 97 V CA -2.830 59.491 62.300 0.034 0.000 1.056 97 V CB 1.574 33.370 31.823 -0.045 0.000 1.084 97 V HN 0.011 8.468 8.190 0.446 0.000 0.471 98 S N 1.324 117.149 115.700 0.209 0.000 2.649 98 S HA 0.305 5.118 4.470 0.436 -0.081 0.274 98 S C -0.887 173.888 174.600 0.293 0.000 1.176 98 S CA -0.833 57.562 58.200 0.326 0.000 0.988 98 S CB 1.633 64.994 63.200 0.268 0.000 1.071 98 S HN 0.249 8.629 8.310 0.117 0.000 0.478 99 S N 5.925 121.867 115.700 0.403 0.000 2.589 99 S HA -0.003 4.621 4.470 0.016 -0.144 0.265 99 S C -0.624 174.041 174.600 0.108 0.000 1.342 99 S CA 1.549 59.824 58.200 0.125 0.000 1.005 99 S CB 0.847 64.047 63.200 0.001 0.000 0.909 99 S HN -0.083 8.591 8.310 0.760 0.092 0.555 100 E N 0.074 120.298 120.200 0.040 0.000 2.335 100 E HA 0.202 4.591 4.350 0.065 0.000 0.280 100 E C -2.097 174.512 176.600 0.015 0.000 0.918 100 E CA -0.652 55.774 56.400 0.043 0.000 0.765 100 E CB 4.879 34.606 29.700 0.044 0.000 1.218 100 E HN -0.009 8.230 8.360 -0.005 0.118 0.425 101 K N 3.548 123.961 120.400 0.020 0.000 2.354 101 K HA 0.098 4.414 4.320 -0.007 0.000 0.257 101 K C -0.266 176.339 176.600 0.009 0.000 1.062 101 K CA -0.672 55.618 56.287 0.006 0.000 0.971 101 K CB 0.553 33.058 32.500 0.009 0.000 1.305 101 K HN 0.388 8.659 8.250 0.034 0.000 0.449 102 D N 3.129 123.530 120.400 0.002 0.000 4.516 102 D HA -0.404 4.236 4.640 -0.000 0.000 0.194 102 D C 0.072 176.380 176.300 0.013 0.000 0.740 102 D CA 2.688 56.691 54.000 0.004 0.000 1.703 102 D CB -0.362 40.441 40.800 0.005 0.000 1.032 102 D HN 0.395 8.762 8.370 -0.005 0.000 0.438 103 G N -1.063 107.748 108.800 0.019 0.000 5.432 103 G HA2 0.032 4.010 3.960 0.030 0.000 0.221 103 G HA3 0.032 4.006 3.960 0.024 0.000 0.221 103 G C -0.858 174.061 174.900 0.031 0.000 0.809 103 G CA 0.144 45.259 45.100 0.026 0.000 0.700 103 G HN -0.127 8.159 8.290 0.017 0.014 0.367 104 K N -0.392 120.028 120.400 0.032 0.000 2.374 104 K HA 0.124 4.464 4.320 0.035 0.000 0.202 104 K C -0.260 176.368 176.600 0.047 0.000 1.040 104 K CA -0.555 55.753 56.287 0.036 0.000 1.085 104 K CB 0.377 32.895 32.500 0.030 0.000 0.873 104 K HN -0.501 7.767 8.250 0.030 0.000 0.539 105 A N -0.323 122.529 122.820 0.053 0.000 1.978 105 A HA -0.216 4.150 4.320 0.078 0.000 0.260 105 A C 0.617 178.247 177.584 0.077 0.000 1.340 105 A CA 0.504 52.584 52.037 0.071 0.000 0.740 105 A CB -0.938 18.107 19.000 0.075 0.000 1.189 105 A HN -0.052 8.074 8.150 0.048 0.053 0.299 106 T N -2.461 112.141 114.554 0.080 0.000 2.505 106 T HA -0.388 4.004 4.350 0.069 0.000 0.259 106 T C 0.888 175.651 174.700 0.105 0.000 1.158 106 T CA 1.765 63.918 62.100 0.088 0.000 1.190 106 T CB 0.008 68.935 68.868 0.098 0.000 0.864 106 T HN 0.001 8.285 8.240 0.074 0.000 0.413 107 G N -1.538 107.348 108.800 0.143 0.000 3.655 107 G HA2 -0.152 3.871 3.960 0.105 0.000 0.219 107 G HA3 -0.152 3.869 3.960 0.102 0.000 0.219 107 G C -1.912 173.082 174.900 0.156 0.000 0.933 107 G CA -0.506 44.669 45.100 0.125 0.000 0.856 107 G HN -0.255 8.142 8.290 0.178 0.000 0.523 108 W N 1.735 123.053 121.300 0.030 0.000 2.484 108 W HA -0.199 4.480 4.660 0.033 0.000 0.337 108 W C -1.725 174.806 176.519 0.020 0.000 1.214 108 W CA 0.962 58.322 57.345 0.024 0.000 1.296 108 W CB 0.628 30.092 29.460 0.007 0.000 1.174 108 W HN -0.559 7.824 8.180 0.338 0.000 0.564 109 S N 5.411 120.772 115.700 -0.564 0.000 2.511 109 S HA 0.455 5.071 4.470 -0.144 -0.232 0.233 109 S C -1.564 172.410 174.600 -1.042 0.000 1.104 109 S CA -0.791 57.104 58.200 -0.509 0.000 1.129 109 S CB 1.830 64.814 63.200 -0.361 0.000 1.159 109 S HN -0.024 7.691 8.310 -0.992 0.000 0.451 110 A N 5.304 127.498 122.820 -1.043 0.000 2.302 110 A HA 0.434 4.477 4.320 -0.544 -0.049 0.285 110 A C -1.861 175.598 177.584 -0.208 0.000 1.105 110 A CA -1.126 50.540 52.037 -0.618 0.000 0.816 110 A CB 1.960 20.791 19.000 -0.282 0.000 1.067 110 A HN 0.175 7.801 8.150 -0.736 0.083 0.489 111 F N -2.462 117.749 119.950 0.434 0.000 2.520 111 F HA 0.136 4.994 4.527 0.551 0.000 0.322 111 F C -1.128 174.770 175.800 0.165 0.000 1.103 111 F CA -1.421 56.809 58.000 0.383 0.000 0.926 111 F CB 3.485 42.538 39.000 0.088 0.000 1.154 111 F HN -0.603 7.994 8.300 0.597 0.061 0.453 112 Y N 6.141 126.131 120.300 -0.518 0.000 2.556 112 Y HA -0.014 3.538 4.550 -1.664 0.000 0.352 112 Y C -1.565 174.018 175.900 -0.529 0.000 1.006 112 Y CA -0.289 57.021 58.100 -1.316 0.000 1.277 112 Y CB -0.909 36.485 38.460 -1.776 0.000 1.136 112 Y HN -0.265 7.985 8.280 -0.049 0.000 0.523 113 V N 6.499 126.005 119.914 -0.681 0.000 5.049 113 V HA -0.005 3.897 4.120 -0.363 0.000 0.272 113 V C -0.065 175.612 176.094 -0.696 0.000 1.299 113 V CA -1.843 60.163 62.300 -0.491 0.000 0.684 113 V CB 0.935 32.597 31.823 -0.269 0.000 1.251 113 V HN -0.368 7.333 8.190 -0.592 0.133 0.380 114 D N -0.760 119.378 120.400 -0.435 0.000 2.429 114 D HA -0.191 4.221 4.640 -0.379 0.000 0.253 114 D C 0.250 176.294 176.300 -0.426 0.000 1.294 114 D CA 0.480 54.257 54.000 -0.372 0.000 1.063 114 D CB -2.057 38.621 40.800 -0.203 0.000 1.096 114 D HN 0.146 8.330 8.370 -0.310 0.000 0.516 115 G N 0.407 108.777 108.800 -0.716 0.000 2.296 115 G HA2 -0.456 3.239 3.960 -0.440 0.000 0.282 115 G HA3 -0.456 3.440 3.960 -0.106 0.000 0.282 115 G C -0.739 173.970 174.900 -0.319 0.000 1.014 115 G CA 0.837 45.678 45.100 -0.433 0.000 0.812 115 G HN 0.013 7.673 8.290 -1.031 0.012 0.508 116 K N -0.912 119.168 120.400 -0.533 0.000 2.606 116 K HA 0.215 4.523 4.320 -0.020 0.000 0.196 116 K C -0.749 175.792 176.600 -0.098 0.000 1.048 116 K CA -1.938 54.238 56.287 -0.185 0.000 1.017 116 K CB -0.324 32.086 32.500 -0.149 0.000 1.413 116 K HN -0.238 7.371 8.250 -0.875 0.116 0.568 117 W N 3.774 125.158 121.300 0.139 0.000 2.226 117 W HA -0.106 4.879 4.660 0.320 -0.133 0.352 117 W C 0.064 176.691 176.519 0.180 0.000 1.277 117 W CA 1.788 59.292 57.345 0.265 0.000 1.305 117 W CB 0.678 30.348 29.460 0.351 0.000 1.193 117 W HN 0.136 8.520 8.180 0.340 0.000 0.596 118 V N -2.669 117.572 119.914 0.545 0.000 3.103 118 V HA 0.411 4.694 4.120 0.271 0.000 0.311 118 V C -1.914 174.334 176.094 0.258 0.000 1.322 118 V CA -3.226 59.275 62.300 0.335 0.000 1.063 118 V CB 3.624 35.598 31.823 0.251 0.000 1.090 118 V HN 0.130 8.768 8.190 0.751 0.002 0.462 119 E N -1.474 118.813 120.200 0.144 0.000 2.302 119 E HA 0.225 4.337 4.350 -0.396 0.000 0.263 119 E C -0.509 176.095 176.600 0.006 0.000 0.897 119 E CA -0.201 56.136 56.400 -0.105 0.000 0.809 119 E CB 1.951 31.600 29.700 -0.085 0.000 1.270 119 E HN 0.183 8.631 8.360 0.147 0.000 0.410 120 G N 5.170 114.048 108.800 0.130 0.000 4.403 120 G HA2 0.207 4.192 3.960 0.041 0.000 0.297 120 G HA3 0.207 4.370 3.960 0.339 0.000 0.297 120 G C -1.664 173.240 174.900 0.006 0.000 1.325 120 G CA -0.810 44.381 45.100 0.151 0.000 1.378 120 G HN 0.383 8.731 8.290 0.096 0.000 0.595 121 K N 1.522 121.884 120.400 -0.064 0.000 2.559 121 K HA -0.245 4.026 4.320 -0.080 0.000 0.279 121 K C -0.619 175.977 176.600 -0.007 0.000 0.967 121 K CA 1.022 57.282 56.287 -0.044 0.000 1.000 121 K CB 0.248 32.752 32.500 0.006 0.000 0.890 121 K HN -0.639 7.520 8.250 -0.067 0.051 0.501 122 K N 0.000 120.404 120.400 0.007 0.000 2.780 122 K HA 0.000 4.323 4.320 0.005 0.000 0.191 122 K CA 0.000 56.294 56.287 0.011 0.000 0.838 122 K CB 0.000 32.505 32.500 0.008 0.000 1.064 122 K HN 0.000 8.259 8.250 0.016 0.000 0.543