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 1egx_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSETVICSSR ATVMLYDDGN KRWLPAGTGP QAFSRVQIYH NPTANSFRVV DATA SEQUENCE GRKMQPDQQV VINCAIVRGV KYNQATPNFH QWRDARQVWG LNFGSKEDAA DATA SEQUENCE QFAAGMASAL EALEG 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 4.484 4.480 0.007 0.000 0.227 1 M C 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.585 32.600 -0.024 0.000 1.302 2 S N 3.459 119.185 115.700 0.044 0.000 2.507 2 S HA -0.095 4.421 4.470 0.077 0.000 0.299 2 S C -0.232 174.431 174.600 0.104 0.000 1.214 2 S CA 0.692 58.954 58.200 0.104 0.000 1.137 2 S CB 0.066 63.377 63.200 0.184 0.000 1.009 2 S HN 0.216 8.555 8.310 0.050 0.000 0.512 3 E N 2.002 122.240 120.200 0.063 0.000 5.952 3 E HA -0.372 3.972 4.350 -0.010 0.000 0.178 3 E C -0.995 175.533 176.600 -0.121 0.000 1.486 3 E CA 1.592 58.001 56.400 0.016 0.000 2.534 3 E CB -0.573 29.248 29.700 0.201 0.000 1.952 3 E HN 0.136 8.525 8.360 0.049 0.000 0.448 4 T N 3.254 117.708 114.554 -0.167 0.000 2.842 4 T HA 0.146 4.380 4.350 -0.193 0.000 0.308 4 T C -0.786 173.771 174.700 -0.238 0.000 1.041 4 T CA -0.291 61.693 62.100 -0.194 0.000 0.964 4 T CB 1.029 69.798 68.868 -0.166 0.000 0.972 4 T HN 0.072 8.245 8.240 -0.112 0.000 0.460 5 V N 7.647 127.331 119.914 -0.383 0.000 3.139 5 V HA -0.093 3.896 4.120 -0.543 -0.195 0.307 5 V C -0.201 175.820 176.094 -0.122 0.000 1.095 5 V CA 1.449 63.521 62.300 -0.379 0.000 1.160 5 V CB 0.447 32.063 31.823 -0.346 0.000 1.003 5 V HN 0.606 8.574 8.190 -0.371 0.000 0.489 6 I N 2.459 122.984 120.570 -0.074 0.000 2.962 6 I HA 0.023 4.181 4.170 -0.019 0.000 0.246 6 I C 0.317 176.394 176.117 -0.067 0.000 1.091 6 I CA 0.799 62.065 61.300 -0.057 0.000 1.469 6 I CB 1.030 38.959 38.000 -0.119 0.000 1.324 6 I HN 0.752 8.804 8.210 -0.082 0.109 0.461 7 C N -2.680 116.583 119.300 -0.062 0.000 3.307 7 C HA 0.308 4.765 4.460 -0.006 0.000 0.350 7 C C -2.021 173.014 174.990 0.075 0.000 1.549 7 C CA -2.171 56.840 59.018 -0.011 0.000 1.396 7 C CB 3.384 31.101 27.740 -0.039 0.000 1.970 7 C HN -0.538 7.647 8.230 -0.074 0.000 0.441 8 S N -0.655 115.130 115.700 0.142 0.000 2.649 8 S HA 0.691 5.557 4.470 0.263 -0.238 0.274 8 S C -1.415 173.327 174.600 0.238 0.000 1.176 8 S CA -0.695 57.624 58.200 0.198 0.000 0.988 8 S CB 2.310 65.576 63.200 0.110 0.000 1.071 8 S HN -0.102 8.282 8.310 0.124 0.000 0.478 9 S N 3.347 119.235 115.700 0.314 0.000 2.568 9 S HA 0.351 4.932 4.470 0.185 0.000 0.293 9 S C -1.153 173.451 174.600 0.007 0.000 1.089 9 S CA -1.469 56.864 58.200 0.221 0.000 0.945 9 S CB 3.638 67.102 63.200 0.439 0.000 1.077 9 S HN 0.567 9.105 8.310 0.380 0.000 0.485 10 R N 4.162 124.643 120.500 -0.032 0.000 2.221 10 R HA 0.307 4.701 4.340 -0.161 -0.151 0.327 10 R C -1.506 174.596 176.300 -0.330 0.000 1.033 10 R CA -0.215 55.769 56.100 -0.193 0.000 0.887 10 R CB 0.862 31.005 30.300 -0.262 0.000 1.057 10 R HN 0.497 8.792 8.270 0.041 0.000 0.455 11 A N 5.799 128.420 122.820 -0.332 0.000 2.583 11 A HA 0.428 4.793 4.320 -0.027 -0.061 0.292 11 A C -2.183 175.347 177.584 -0.090 0.000 1.045 11 A CA -0.091 51.748 52.037 -0.329 0.000 0.672 11 A CB 3.235 21.449 19.000 -1.310 0.000 1.283 11 A HN 0.791 8.702 8.150 -0.218 0.108 0.419 12 T N 3.206 117.741 114.554 -0.031 0.000 3.005 12 T HA 0.199 4.494 4.350 -0.092 0.000 0.323 12 T C 0.141 174.668 174.700 -0.288 0.000 1.131 12 T CA -1.070 60.934 62.100 -0.161 0.000 0.977 12 T CB -0.236 68.467 68.868 -0.275 0.000 1.055 12 T HN 0.733 8.884 8.240 0.017 0.099 0.562 13 V N 6.907 126.678 119.914 -0.238 0.000 2.843 13 V HA -0.326 3.594 4.120 -0.333 0.000 0.305 13 V C -0.977 175.003 176.094 -0.191 0.000 1.120 13 V CA 1.949 64.132 62.300 -0.195 0.000 1.254 13 V CB -0.009 31.842 31.823 0.046 0.000 0.901 13 V HN -0.076 8.008 8.190 -0.177 0.000 0.503 14 M N 5.924 125.352 119.600 -0.286 0.000 2.457 14 M HA 0.154 4.546 4.480 -0.148 0.000 0.300 14 M C -2.093 174.107 176.300 -0.165 0.000 1.141 14 M CA -0.751 54.390 55.300 -0.264 0.000 0.901 14 M CB 4.517 36.827 32.600 -0.483 0.000 1.687 14 M HN 0.145 8.138 8.290 -0.360 0.081 0.449 15 L N 2.481 123.685 121.223 -0.032 0.000 2.313 15 L HA 0.635 5.058 4.340 -0.215 -0.212 0.283 15 L C -1.056 175.963 176.870 0.249 0.000 1.013 15 L CA -1.679 53.104 54.840 -0.094 0.000 0.816 15 L CB 2.448 44.261 42.059 -0.410 0.000 1.236 15 L HN 0.902 8.995 8.230 -0.018 0.126 0.419 16 Y N 5.639 126.028 120.300 0.148 0.000 2.304 16 Y HA -0.088 4.517 4.550 -0.185 -0.167 0.327 16 Y C -0.471 175.308 175.900 -0.202 0.000 1.209 16 Y CA 0.860 58.834 58.100 -0.210 0.000 1.299 16 Y CB 2.464 40.523 38.460 -0.669 0.000 1.249 16 Y HN 0.800 9.178 8.280 0.349 0.111 0.519 17 D N 5.715 125.790 120.400 -0.543 0.000 2.456 17 D HA 0.306 4.855 4.640 -0.152 0.000 0.287 17 D C -0.547 175.592 176.300 -0.267 0.000 1.186 17 D CA -2.001 51.817 54.000 -0.305 0.000 0.916 17 D CB 0.421 41.055 40.800 -0.277 0.000 1.029 17 D HN 0.790 8.327 8.370 -1.203 0.112 0.498 18 D N 4.340 124.753 120.400 0.020 0.000 2.239 18 D HA -0.287 4.517 4.640 0.273 0.000 0.202 18 D C 1.062 177.355 176.300 -0.012 0.000 0.993 18 D CA 2.974 57.036 54.000 0.104 0.000 0.874 18 D CB -0.067 40.789 40.800 0.092 0.000 0.922 18 D HN 0.181 8.617 8.370 0.111 0.000 0.464 19 G N -3.406 105.364 108.800 -0.050 0.000 2.462 19 G HA2 -0.180 3.760 3.960 -0.034 0.000 0.220 19 G HA3 -0.180 3.747 3.960 -0.055 0.000 0.220 19 G C 0.464 175.320 174.900 -0.073 0.000 1.121 19 G CA 1.166 46.234 45.100 -0.053 0.000 0.758 19 G HN -0.211 8.010 8.290 -0.056 0.036 0.559 20 N N -1.555 117.072 118.700 -0.122 0.000 2.166 20 N HA 0.021 4.705 4.740 -0.094 0.000 0.213 20 N C -0.669 174.738 175.510 -0.171 0.000 1.222 20 N CA -0.306 52.664 53.050 -0.134 0.000 0.900 20 N CB 2.208 40.607 38.487 -0.147 0.000 1.055 20 N HN -0.041 8.084 8.380 -0.161 0.159 0.515 21 K N -0.561 119.713 120.400 -0.210 0.000 4.854 21 K HA -0.410 3.908 4.320 -0.003 0.000 0.338 21 K C -2.366 173.969 176.600 -0.442 0.000 1.013 21 K CA 1.254 57.431 56.287 -0.183 0.000 1.072 21 K CB -1.531 30.945 32.500 -0.041 0.000 1.642 21 K HN 0.024 7.945 8.250 -0.191 0.214 0.426 22 R N -3.026 116.744 120.500 -1.216 0.000 2.993 22 R HA 0.173 4.088 4.340 -0.709 0.000 0.288 22 R C -2.564 172.961 176.300 -1.291 0.000 0.982 22 R CA -1.906 53.605 56.100 -0.982 0.000 0.832 22 R CB 1.881 31.933 30.300 -0.413 0.000 1.340 22 R HN -0.368 6.692 8.270 -2.016 0.000 0.516 23 W N -0.398 120.662 121.300 -0.400 0.000 2.298 23 W HA 0.119 4.733 4.660 -0.214 -0.083 0.358 23 W C -0.663 175.740 176.519 -0.194 0.000 1.241 23 W CA -1.008 56.216 57.345 -0.201 0.000 1.385 23 W CB 1.686 31.151 29.460 0.010 0.000 1.225 23 W HN -0.002 8.084 8.180 -0.157 0.000 0.654 24 L N -0.984 120.362 121.223 0.205 0.000 2.705 24 L HA 0.258 4.615 4.340 0.027 0.000 0.260 24 L C -2.547 174.327 176.870 0.006 0.000 0.921 24 L CA -2.604 52.258 54.840 0.038 0.000 0.948 24 L CB 3.937 45.970 42.059 -0.044 0.000 1.427 24 L HN -0.228 8.162 8.230 0.370 0.062 0.432 25 P HA -0.127 4.259 4.420 -0.056 0.000 0.253 25 P C -0.839 176.435 177.300 -0.043 0.000 1.159 25 P CA 0.682 63.758 63.100 -0.040 0.000 0.779 25 P CB -0.497 31.180 31.700 -0.038 0.000 0.745 26 A N 5.913 128.705 122.820 -0.047 0.000 1.852 26 A HA -0.326 3.898 4.320 -0.159 0.000 0.217 26 A C 0.770 178.374 177.584 0.034 0.000 1.215 26 A CA 2.494 54.508 52.037 -0.037 0.000 0.641 26 A CB 0.269 19.341 19.000 0.121 0.000 0.838 26 A HN -0.452 7.666 8.150 -0.053 0.000 0.450 27 G N -1.612 107.230 108.800 0.069 0.000 2.529 27 G HA2 -0.178 3.838 3.960 0.093 0.000 0.167 27 G HA3 -0.178 3.816 3.960 0.057 0.000 0.167 27 G C -0.050 174.867 174.900 0.028 0.000 1.615 27 G CA 0.616 45.754 45.100 0.064 0.000 0.885 27 G HN 0.246 8.578 8.290 0.071 0.000 0.394 28 T N 0.472 115.034 114.554 0.014 0.000 2.898 28 T HA 0.144 4.497 4.350 0.004 0.000 0.283 28 T C -0.183 174.511 174.700 -0.011 0.000 1.059 28 T CA -0.925 61.176 62.100 0.003 0.000 0.958 28 T CB 1.693 70.564 68.868 0.004 0.000 1.594 28 T HN -0.092 8.158 8.240 0.015 0.000 0.598 29 G N 0.322 109.114 108.800 -0.014 0.000 2.496 29 G HA2 0.053 3.998 3.960 -0.024 0.000 0.214 29 G HA3 0.053 4.001 3.960 -0.020 0.000 0.214 29 G C -1.619 173.264 174.900 -0.029 0.000 1.234 29 G CA 0.237 45.324 45.100 -0.022 0.000 0.807 29 G HN 0.067 8.351 8.290 -0.010 0.000 0.543 30 P HA -0.073 4.325 4.420 -0.037 0.000 0.269 30 P C -1.595 175.677 177.300 -0.046 0.000 1.205 30 P CA 0.491 63.571 63.100 -0.033 0.000 0.780 30 P CB 0.373 32.059 31.700 -0.023 0.000 0.858 31 Q N -0.443 119.318 119.800 -0.065 0.000 2.511 31 Q HA 0.107 4.399 4.340 -0.080 0.000 0.289 31 Q C -1.514 174.419 176.000 -0.113 0.000 1.021 31 Q CA -0.441 55.304 55.803 -0.097 0.000 0.785 31 Q CB 3.209 31.865 28.738 -0.137 0.000 1.472 31 Q HN 0.206 8.439 8.270 -0.063 0.000 0.411 32 A N -0.267 122.468 122.820 -0.142 0.000 2.134 32 A HA 0.071 4.266 4.320 -0.209 0.000 0.229 32 A C -1.654 175.927 177.584 -0.006 0.000 2.614 32 A CA 0.241 52.208 52.037 -0.117 0.000 1.956 32 A CB -0.189 18.794 19.000 -0.028 0.000 0.478 32 A HN 0.406 8.467 8.150 -0.150 0.000 0.878 33 F N -3.518 116.387 119.950 -0.075 0.000 2.182 33 F HA -0.443 4.009 4.527 -0.152 -0.016 0.318 33 F C -1.554 174.187 175.800 -0.098 0.000 0.140 33 F CA 0.929 58.865 58.000 -0.108 0.000 0.912 33 F CB -0.319 38.629 39.000 -0.087 0.000 4.133 33 F HN -0.795 7.271 8.300 -0.391 0.000 0.139 34 S N -2.394 113.386 115.700 0.134 0.000 2.565 34 S HA 0.131 4.686 4.470 0.051 -0.055 0.274 34 S C -1.837 172.752 174.600 -0.018 0.000 1.144 34 S CA -0.140 58.080 58.200 0.033 0.000 0.849 34 S CB 3.509 66.711 63.200 0.005 0.000 1.103 34 S HN -0.537 7.866 8.310 0.155 -0.001 0.455 35 R N 5.224 125.730 120.500 0.010 0.000 2.296 35 R HA 0.343 4.857 4.340 -0.007 -0.178 0.327 35 R C -0.774 175.564 176.300 0.064 0.000 1.137 35 R CA -1.187 54.926 56.100 0.021 0.000 1.020 35 R CB 0.154 30.477 30.300 0.039 0.000 1.110 35 R HN 0.586 8.873 8.270 0.028 0.000 0.499 36 V N 7.082 127.036 119.914 0.066 0.000 2.432 36 V HA 0.066 4.434 4.120 0.181 -0.140 0.275 36 V C -1.338 174.993 176.094 0.395 0.000 1.043 36 V CA -0.028 62.400 62.300 0.214 0.000 0.925 36 V CB 0.889 32.830 31.823 0.197 0.000 0.985 36 V HN 0.202 8.374 8.190 -0.029 0.000 0.466 37 Q N 5.791 125.782 119.800 0.318 0.000 2.394 37 Q HA 0.784 5.449 4.340 0.252 -0.174 0.273 37 Q C -1.042 175.101 176.000 0.239 0.000 1.089 37 Q CA -2.105 53.852 55.803 0.256 0.000 0.812 37 Q CB 4.880 33.733 28.738 0.193 0.000 1.353 37 Q HN 1.005 9.314 8.270 0.273 0.125 0.438 38 I N -0.152 120.477 120.570 0.099 0.000 2.566 38 I HA 0.157 4.511 4.170 0.119 -0.113 0.303 38 I C -0.826 175.421 176.117 0.217 0.000 0.983 38 I CA -0.718 60.629 61.300 0.078 0.000 1.235 38 I CB 2.115 40.002 38.000 -0.188 0.000 1.386 38 I HN -0.086 8.142 8.210 0.030 0.000 0.494 39 Y N 4.000 124.333 120.300 0.054 0.000 2.328 39 Y HA 0.151 4.759 4.550 0.096 0.000 0.337 39 Y C -1.471 174.594 175.900 0.275 0.000 0.966 39 Y CA -1.267 56.901 58.100 0.113 0.000 1.136 39 Y CB 1.560 40.053 38.460 0.054 0.000 1.170 39 Y HN 0.791 9.190 8.280 0.370 0.103 0.470 40 H N 6.366 125.547 119.070 0.185 0.000 2.741 40 H HA 0.243 5.012 4.556 0.356 0.000 0.261 40 H C -1.250 174.039 175.328 -0.065 0.000 1.365 40 H CA -1.742 54.425 56.048 0.199 0.000 1.266 40 H CB 0.333 30.253 29.762 0.263 0.000 1.485 40 H HN 0.960 9.227 8.280 0.183 0.123 0.529 41 N N 7.623 126.290 118.700 -0.055 0.000 2.801 41 N HA 0.323 4.971 4.740 -0.154 0.000 0.235 41 N C -1.388 173.993 175.510 -0.215 0.000 1.069 41 N CA -2.080 50.885 53.050 -0.142 0.000 0.946 41 N CB 0.620 39.061 38.487 -0.077 0.000 1.212 41 N HN -0.497 7.801 8.380 -0.137 0.000 0.509 42 P HA -0.037 4.304 4.420 -0.131 0.000 0.229 42 P C 1.444 178.673 177.300 -0.119 0.000 1.160 42 P CA 1.423 64.437 63.100 -0.143 0.000 0.777 42 P CB 0.068 31.695 31.700 -0.122 0.000 0.814 43 T N -0.847 113.635 114.554 -0.120 0.000 2.822 43 T HA -0.240 4.066 4.350 -0.073 0.000 0.270 43 T C 0.067 174.723 174.700 -0.073 0.000 1.064 43 T CA 2.187 64.237 62.100 -0.084 0.000 1.131 43 T CB -0.283 68.541 68.868 -0.073 0.000 0.858 43 T HN 0.088 8.198 8.240 -0.142 0.045 0.483 44 A N -2.226 120.539 122.820 -0.091 0.000 2.585 44 A HA 0.146 4.430 4.320 -0.060 0.000 0.266 44 A C -1.456 176.068 177.584 -0.101 0.000 1.178 44 A CA -1.035 50.955 52.037 -0.080 0.000 0.966 44 A CB 1.654 20.612 19.000 -0.069 0.000 1.170 44 A HN -0.804 7.235 8.150 -0.117 0.040 0.558 45 N N -0.659 117.958 118.700 -0.138 0.000 2.727 45 N HA -0.345 4.275 4.740 -0.200 0.000 0.251 45 N C -1.332 174.043 175.510 -0.225 0.000 1.040 45 N CA 1.123 54.074 53.050 -0.165 0.000 0.712 45 N CB -0.515 37.924 38.487 -0.079 0.000 0.912 45 N HN -0.393 7.737 8.380 -0.138 0.167 0.545 46 S N -4.239 111.247 115.700 -0.357 0.000 2.588 46 S HA 0.355 4.706 4.470 -0.198 0.000 0.275 46 S C -2.160 172.117 174.600 -0.539 0.000 1.130 46 S CA -0.393 57.624 58.200 -0.305 0.000 0.855 46 S CB 3.529 66.650 63.200 -0.131 0.000 1.116 46 S HN -0.514 7.566 8.310 -0.384 0.000 0.472 47 F N -1.666 118.267 119.950 -0.030 0.000 2.620 47 F HA 0.820 5.516 4.527 0.011 -0.162 0.320 47 F C -1.046 174.717 175.800 -0.063 0.000 1.069 47 F CA -1.674 56.299 58.000 -0.045 0.000 0.953 47 F CB 4.803 43.727 39.000 -0.126 0.000 1.322 47 F HN 0.059 8.389 8.300 0.051 0.000 0.479 48 R N -1.394 119.205 120.500 0.164 0.000 2.604 48 R HA 0.343 4.724 4.340 -0.028 -0.058 0.261 48 R C -2.958 173.336 176.300 -0.010 0.000 1.080 48 R CA -0.741 55.367 56.100 0.014 0.000 0.917 48 R CB 2.951 33.229 30.300 -0.037 0.000 1.252 48 R HN 0.342 8.777 8.270 0.274 0.000 0.456 49 V N 2.864 122.719 119.914 -0.098 0.000 2.644 49 V HA 0.379 4.610 4.120 0.006 -0.108 0.295 49 V C -2.106 173.944 176.094 -0.074 0.000 1.053 49 V CA -1.919 60.344 62.300 -0.061 0.000 0.987 49 V CB 2.669 34.452 31.823 -0.067 0.000 1.006 49 V HN 0.388 8.494 8.190 -0.140 0.000 0.472 50 V N 5.735 125.668 119.914 0.031 0.000 2.610 50 V HA 0.624 4.946 4.120 -0.060 -0.238 0.298 50 V C -1.663 174.496 176.094 0.108 0.000 1.067 50 V CA -1.582 60.715 62.300 -0.006 0.000 0.894 50 V CB 2.227 33.955 31.823 -0.159 0.000 1.015 50 V HN 0.878 9.151 8.190 0.138 0.000 0.432 51 G N 5.403 114.252 108.800 0.081 0.000 2.620 51 G HA2 0.793 5.000 3.960 0.113 0.000 0.301 51 G HA3 0.793 4.811 3.960 0.097 0.000 0.301 51 G C -2.983 171.957 174.900 0.066 0.000 1.347 51 G CA -0.733 44.423 45.100 0.094 0.000 0.971 51 G HN 0.492 8.809 8.290 0.045 0.000 0.488 52 R N -1.370 119.165 120.500 0.059 0.000 2.867 52 R HA 0.904 5.443 4.340 0.048 -0.170 0.268 52 R C -0.840 175.484 176.300 0.040 0.000 1.014 52 R CA -2.299 53.830 56.100 0.048 0.000 0.946 52 R CB 3.483 33.812 30.300 0.048 0.000 1.208 52 R HN -0.261 8.047 8.270 0.063 0.000 0.477 53 K N -0.987 119.434 120.400 0.035 0.000 2.156 53 K HA -0.000 4.513 4.320 0.036 -0.171 0.242 53 K C 0.718 177.341 176.600 0.039 0.000 1.033 53 K CA 0.943 57.250 56.287 0.034 0.000 0.878 53 K CB 0.744 33.259 32.500 0.024 0.000 1.057 53 K HN 0.207 8.377 8.250 0.034 0.101 0.505 54 M N 0.375 120.003 119.600 0.046 0.000 3.076 54 M HA 0.150 4.652 4.480 0.038 0.000 0.296 54 M C -1.173 175.149 176.300 0.037 0.000 1.185 54 M CA -0.341 54.986 55.300 0.044 0.000 0.932 54 M CB -0.659 31.975 32.600 0.058 0.000 1.288 54 M HN 0.335 8.655 8.290 0.051 0.000 0.536 55 Q N -2.280 117.538 119.800 0.029 0.000 2.484 55 Q HA 0.568 4.922 4.340 0.024 0.000 0.285 55 Q C -1.728 174.284 176.000 0.020 0.000 1.097 55 Q CA -2.719 53.098 55.803 0.023 0.000 0.802 55 Q CB 0.075 28.824 28.738 0.018 0.000 1.444 55 Q HN -0.338 7.877 8.270 0.029 0.073 0.429 56 P HA -0.228 4.202 4.420 0.016 0.000 0.218 56 P C -0.776 176.534 177.300 0.015 0.000 1.146 56 P CA 1.988 65.098 63.100 0.015 0.000 0.820 56 P CB 0.008 31.715 31.700 0.013 0.000 0.778 57 D N -4.346 116.062 120.400 0.015 0.000 2.097 57 D HA -0.173 4.475 4.640 0.013 0.000 0.195 57 D C -0.468 175.843 176.300 0.018 0.000 0.989 57 D CA 1.346 55.355 54.000 0.015 0.000 0.827 57 D CB 0.375 41.182 40.800 0.012 0.000 0.966 57 D HN -0.108 8.226 8.370 0.014 0.045 0.456 58 Q N -2.906 116.906 119.800 0.021 0.000 2.397 58 Q HA -0.323 4.033 4.340 0.028 0.000 0.352 58 Q C -2.126 173.889 176.000 0.026 0.000 1.363 58 Q CA 0.687 56.505 55.803 0.025 0.000 0.937 58 Q CB -1.148 27.605 28.738 0.025 0.000 1.084 58 Q HN -0.354 7.929 8.270 0.021 0.000 0.314 59 Q N -0.095 119.721 119.800 0.028 0.000 2.337 59 Q HA 0.281 4.638 4.340 0.030 0.000 0.270 59 Q C -1.683 174.340 176.000 0.038 0.000 1.043 59 Q CA -2.269 53.553 55.803 0.030 0.000 0.794 59 Q CB 2.657 31.411 28.738 0.026 0.000 1.281 59 Q HN -0.263 8.024 8.270 0.028 0.000 0.446 60 V N 2.374 122.314 119.914 0.043 0.000 2.479 60 V HA 0.133 4.468 4.120 0.050 -0.185 0.281 60 V C -0.166 175.973 176.094 0.076 0.000 1.031 60 V CA 0.124 62.456 62.300 0.052 0.000 1.038 60 V CB -0.006 31.841 31.823 0.040 0.000 0.981 60 V HN 0.513 8.726 8.190 0.038 0.000 0.478 61 V N 1.975 121.942 119.914 0.088 0.000 3.174 61 V HA 0.137 4.330 4.120 0.123 0.000 0.254 61 V C -0.812 175.434 176.094 0.254 0.000 1.120 61 V CA -0.279 62.100 62.300 0.131 0.000 1.114 61 V CB 0.714 32.588 31.823 0.084 0.000 0.756 61 V HN 0.682 8.799 8.190 0.073 0.117 0.467 62 I N 0.368 121.036 120.570 0.163 0.000 2.619 62 I HA 0.193 4.468 4.170 0.174 0.000 0.292 62 I C -2.840 173.220 176.117 -0.095 0.000 1.100 62 I CA -0.332 60.989 61.300 0.035 0.000 1.043 62 I CB 2.875 40.859 38.000 -0.028 0.000 1.239 62 I HN -0.660 7.610 8.210 0.101 0.000 0.420 63 N N 4.416 122.985 118.700 -0.219 0.000 2.805 63 N HA 0.298 5.154 4.740 -0.169 -0.217 0.216 63 N C -1.437 173.982 175.510 -0.152 0.000 1.447 63 N CA -0.283 52.680 53.050 -0.145 0.000 0.785 63 N CB -0.405 38.059 38.487 -0.038 0.000 1.458 63 N HN 0.237 8.373 8.380 -0.407 0.000 0.547 64 C N -0.598 118.533 119.300 -0.282 0.000 2.771 64 C HA 0.304 4.746 4.460 -0.030 0.000 0.333 64 C C -2.213 172.715 174.990 -0.103 0.000 1.267 64 C CA -1.928 56.995 59.018 -0.157 0.000 1.721 64 C CB 3.261 30.854 27.740 -0.245 0.000 2.222 64 C HN -0.226 7.774 8.230 -0.383 0.000 0.485 65 A N 1.392 124.202 122.820 -0.016 0.000 2.337 65 A HA 0.252 4.639 4.320 -0.023 -0.081 0.329 65 A C -1.376 176.222 177.584 0.025 0.000 1.146 65 A CA -1.455 50.581 52.037 -0.002 0.000 0.800 65 A CB 1.529 20.536 19.000 0.011 0.000 1.220 65 A HN 0.113 8.283 8.150 0.033 0.000 0.472 66 I N -1.541 119.038 120.570 0.016 0.000 2.418 66 I HA 0.378 4.571 4.170 0.039 0.000 0.287 66 I C -1.346 174.811 176.117 0.066 0.000 1.008 66 I CA -1.039 60.269 61.300 0.012 0.000 1.104 66 I CB 2.408 40.338 38.000 -0.116 0.000 1.264 66 I HN 0.822 8.900 8.210 0.027 0.148 0.438 67 V N 3.874 123.823 119.914 0.060 0.000 2.488 67 V HA 0.394 4.577 4.120 0.105 0.000 0.293 67 V C -0.523 175.602 176.094 0.052 0.000 1.027 67 V CA -2.403 59.937 62.300 0.066 0.000 0.862 67 V CB 2.600 34.446 31.823 0.039 0.000 1.008 67 V HN 0.124 8.348 8.190 0.057 0.000 0.428 68 R N 3.184 123.715 120.500 0.052 0.000 3.121 68 R HA -0.338 4.012 4.340 0.017 0.000 0.233 68 R C -1.183 175.138 176.300 0.034 0.000 0.884 68 R CA 1.351 57.469 56.100 0.031 0.000 0.600 68 R CB -2.473 27.845 30.300 0.030 0.000 1.023 68 R HN 0.533 8.851 8.270 0.079 0.000 0.482 69 G N -3.850 104.975 108.800 0.041 0.000 2.529 69 G HA2 0.043 4.037 3.960 0.058 0.000 0.174 69 G HA3 0.043 4.047 3.960 0.073 0.000 0.174 69 G C -1.273 173.680 174.900 0.088 0.000 1.373 69 G CA -0.008 45.130 45.100 0.063 0.000 0.820 69 G HN -0.154 8.142 8.290 0.032 0.012 0.962 70 V N 1.555 121.515 119.914 0.077 0.000 2.483 70 V HA 0.100 4.337 4.120 0.196 0.000 0.295 70 V C -1.140 175.003 176.094 0.082 0.000 1.035 70 V CA -1.046 61.331 62.300 0.129 0.000 0.896 70 V CB 1.830 33.733 31.823 0.134 0.000 0.986 70 V HN -0.403 7.809 8.190 0.036 0.000 0.447 71 K N 6.253 126.759 120.400 0.178 0.000 2.535 71 K HA 0.127 4.485 4.320 0.063 0.000 0.253 71 K C -1.101 175.700 176.600 0.334 0.000 0.953 71 K CA -1.429 54.955 56.287 0.162 0.000 0.863 71 K CB 1.958 34.532 32.500 0.123 0.000 1.111 71 K HN 0.175 8.574 8.250 0.248 0.000 0.431 72 Y N 4.286 124.635 120.300 0.082 0.000 2.805 72 Y HA -0.157 4.616 4.550 0.371 0.000 0.331 72 Y C -0.490 175.574 175.900 0.273 0.000 1.241 72 Y CA 0.453 58.676 58.100 0.205 0.000 1.546 72 Y CB -0.379 38.091 38.460 0.017 0.000 1.248 72 Y HN 0.424 8.835 8.280 0.219 0.000 0.559 73 N N 3.336 122.288 118.700 0.420 0.000 2.368 73 N HA -0.079 4.812 4.740 0.252 0.000 0.178 73 N C -0.394 175.286 175.510 0.283 0.000 1.021 73 N CA 0.276 53.507 53.050 0.301 0.000 0.875 73 N CB 2.235 40.876 38.487 0.257 0.000 1.020 73 N HN -0.010 8.639 8.380 0.448 0.000 0.433 74 Q N -1.786 118.223 119.800 0.347 0.000 2.438 74 Q HA -0.295 4.360 4.340 0.118 -0.245 0.356 74 Q C -0.881 175.204 176.000 0.141 0.000 1.438 74 Q CA 0.280 56.198 55.803 0.192 0.000 0.973 74 Q CB -0.840 27.974 28.738 0.126 0.000 1.151 74 Q HN -0.057 8.469 8.270 0.427 0.000 0.328 75 A N 2.566 125.501 122.820 0.192 0.000 1.865 75 A HA -0.171 4.201 4.320 0.087 0.000 0.217 75 A C -0.008 177.606 177.584 0.049 0.000 1.191 75 A CA 1.881 53.977 52.037 0.099 0.000 0.623 75 A CB 0.245 19.256 19.000 0.018 0.000 0.826 75 A HN 0.214 8.551 8.150 0.311 0.000 0.444 76 T N -7.483 107.114 114.554 0.071 0.000 2.838 76 T HA 0.299 4.661 4.350 0.019 0.000 0.292 76 T C -2.201 172.504 174.700 0.007 0.000 1.113 76 T CA -2.950 59.174 62.100 0.039 0.000 1.008 76 T CB 1.624 70.517 68.868 0.041 0.000 1.259 76 T HN -1.045 7.291 8.240 0.159 0.000 0.520 77 P HA -0.143 4.225 4.420 -0.086 0.000 0.220 77 P C -1.250 175.982 177.300 -0.113 0.000 1.144 77 P CA 1.949 65.013 63.100 -0.060 0.000 0.800 77 P CB 0.164 31.850 31.700 -0.024 0.000 0.772 78 N N -4.753 113.944 118.700 -0.004 0.000 2.696 78 N HA 0.058 4.694 4.740 -0.173 0.000 0.308 78 N C -1.934 173.803 175.510 0.378 0.000 1.915 78 N CA -1.570 51.521 53.050 0.068 0.000 0.906 78 N CB 0.310 38.898 38.487 0.167 0.000 1.284 78 N HN -0.464 7.908 8.380 0.064 0.047 0.488 79 F N 0.812 120.771 119.950 0.016 0.000 2.690 79 F HA 0.406 5.499 4.527 0.586 -0.215 0.311 79 F C -2.501 173.345 175.800 0.076 0.000 1.111 79 F CA 0.533 58.674 58.000 0.234 0.000 1.003 79 F CB 4.108 43.157 39.000 0.081 0.000 1.283 79 F HN -0.495 7.697 8.300 -0.179 0.000 0.442 80 H N 4.224 123.527 119.070 0.389 0.000 3.078 80 H HA 0.411 5.095 4.556 0.213 0.000 0.319 80 H C -2.550 172.874 175.328 0.159 0.000 0.995 80 H CA -0.922 55.284 56.048 0.264 0.000 1.417 80 H CB 3.641 33.591 29.762 0.314 0.000 1.598 80 H HN 0.128 8.409 8.280 0.002 0.000 0.515 81 Q N 7.044 127.086 119.800 0.402 0.000 2.333 81 Q HA 0.295 4.835 4.340 -0.033 -0.220 0.268 81 Q C -1.879 174.339 176.000 0.364 0.000 1.007 81 Q CA -1.831 54.144 55.803 0.288 0.000 0.810 81 Q CB 2.448 31.505 28.738 0.532 0.000 1.264 81 Q HN 0.388 8.927 8.270 0.448 0.000 0.452 82 W N 3.521 125.000 121.300 0.297 0.000 2.844 82 W HA 0.462 5.269 4.660 0.244 0.000 0.340 82 W C -2.167 174.529 176.519 0.296 0.000 1.093 82 W CA -2.035 55.482 57.345 0.286 0.000 1.212 82 W CB 2.433 32.096 29.460 0.337 0.000 1.422 82 W HN -0.291 7.608 8.180 -0.469 0.000 0.515 83 R N 3.620 124.362 120.500 0.404 0.000 2.246 83 R HA 0.390 5.046 4.340 0.233 -0.177 0.332 83 R C -0.623 175.876 176.300 0.331 0.000 0.974 83 R CA -0.725 55.540 56.100 0.276 0.000 0.837 83 R CB 2.112 32.502 30.300 0.150 0.000 1.145 83 R HN 0.321 8.839 8.270 0.412 0.000 0.467 84 D N 7.008 127.631 120.400 0.371 0.000 2.435 84 D HA -0.074 4.748 4.640 0.303 0.000 0.257 84 D C 0.298 176.727 176.300 0.215 0.000 1.290 84 D CA 1.756 55.952 54.000 0.328 0.000 0.994 84 D CB 0.669 41.717 40.800 0.413 0.000 1.014 84 D HN -0.212 8.388 8.370 0.384 0.000 0.378 85 A N -0.309 122.632 122.820 0.203 0.000 1.896 85 A HA 0.060 4.453 4.320 0.123 0.000 0.213 85 A C 0.674 178.324 177.584 0.111 0.000 1.306 85 A CA 1.496 53.617 52.037 0.141 0.000 0.626 85 A CB 0.205 19.286 19.000 0.135 0.000 0.994 85 A HN 0.292 8.591 8.150 0.250 0.000 0.475 86 R N -2.079 118.486 120.500 0.107 0.000 2.539 86 R HA 0.172 4.548 4.340 0.061 0.000 0.342 86 R C -0.898 175.435 176.300 0.055 0.000 0.941 86 R CA 0.097 56.238 56.100 0.069 0.000 1.146 86 R CB 0.914 31.246 30.300 0.053 0.000 1.541 86 R HN 0.216 8.565 8.270 0.131 0.000 0.525 87 Q N -1.944 117.901 119.800 0.075 0.000 2.286 87 Q HA 0.184 4.520 4.340 -0.007 0.000 0.250 87 Q C -1.982 174.027 176.000 0.015 0.000 1.021 87 Q CA -0.620 55.188 55.803 0.008 0.000 0.930 87 Q CB 3.409 32.108 28.738 -0.065 0.000 1.266 87 Q HN -0.348 7.998 8.270 0.126 0.000 0.491 88 V N -1.660 118.208 119.914 -0.076 0.000 2.612 88 V HA 0.516 4.855 4.120 0.018 -0.208 0.301 88 V C -1.226 174.815 176.094 -0.089 0.000 1.059 88 V CA -2.523 59.767 62.300 -0.017 0.000 0.886 88 V CB 1.630 33.443 31.823 -0.017 0.000 1.007 88 V HN 0.255 8.361 8.190 -0.140 0.000 0.426 89 W N 5.721 126.767 121.300 -0.423 0.000 2.253 89 W HA 0.441 5.084 4.660 -0.275 -0.148 0.348 89 W C 0.160 176.113 176.519 -0.943 0.000 0.920 89 W CA -1.732 55.186 57.345 -0.712 0.000 1.518 89 W CB 0.320 29.150 29.460 -1.049 0.000 1.446 89 W HN 0.256 8.202 8.180 -0.391 0.000 0.361 90 G N 3.299 111.818 108.800 -0.469 0.000 2.571 90 G HA2 0.318 4.247 3.960 -0.426 0.000 0.327 90 G HA3 0.318 3.418 3.960 -1.433 0.000 0.327 90 G C -1.854 172.369 174.900 -1.128 0.000 1.008 90 G CA -0.793 43.815 45.100 -0.819 0.000 1.136 90 G HN 0.418 8.576 8.290 -0.219 0.000 0.444 91 L N 1.215 121.847 121.223 -0.985 0.000 2.292 91 L HA 0.307 4.337 4.340 -0.852 -0.202 0.284 91 L C -1.500 174.443 176.870 -1.546 0.000 1.065 91 L CA -0.980 53.246 54.840 -1.023 0.000 0.806 91 L CB 1.202 42.839 42.059 -0.704 0.000 1.175 91 L HN -0.479 7.347 8.230 -0.674 0.000 0.431 92 N N 2.515 120.518 118.700 -1.162 0.000 2.434 92 N HA 0.283 4.705 4.740 -0.727 -0.118 0.272 92 N C -0.853 174.461 175.510 -0.326 0.000 1.040 92 N CA -0.341 52.328 53.050 -0.636 0.000 0.956 92 N CB 2.400 40.824 38.487 -0.106 0.000 1.108 92 N HN -0.319 7.475 8.380 -0.829 0.089 0.481 93 F N 2.440 122.351 119.950 -0.066 0.000 2.411 93 F HA 0.390 5.004 4.527 -0.088 -0.140 0.324 93 F C 0.745 176.573 175.800 0.047 0.000 1.086 93 F CA -0.702 57.270 58.000 -0.048 0.000 1.028 93 F CB 1.956 40.886 39.000 -0.116 0.000 1.284 93 F HN 0.014 8.503 8.300 0.497 0.109 0.501 94 G N -0.868 107.877 108.800 -0.092 0.000 2.720 94 G HA2 0.109 4.186 3.960 0.195 0.000 0.204 94 G HA3 0.109 3.657 3.960 -0.687 0.000 0.204 94 G C -0.594 174.276 174.900 -0.051 0.000 1.113 94 G CA 0.233 45.234 45.100 -0.166 0.000 0.805 94 G HN 0.092 8.365 8.290 -0.229 -0.120 0.536 95 S N 0.074 115.735 115.700 -0.065 0.000 2.638 95 S HA 0.396 4.858 4.470 -0.014 0.000 0.302 95 S C -0.225 174.368 174.600 -0.013 0.000 1.096 95 S CA -1.151 57.031 58.200 -0.030 0.000 0.953 95 S CB 2.468 65.637 63.200 -0.052 0.000 1.107 95 S HN -0.344 8.216 8.310 -0.090 -0.304 0.503 96 K N 2.973 123.362 120.400 -0.019 0.000 2.057 96 K HA -0.284 4.003 4.320 -0.055 0.000 0.207 96 K C 2.267 178.841 176.600 -0.043 0.000 1.049 96 K CA 4.043 60.308 56.287 -0.037 0.000 0.931 96 K CB 0.036 32.522 32.500 -0.023 0.000 0.714 96 K HN 0.597 8.839 8.250 -0.013 0.000 0.440 97 E N -0.933 119.255 120.200 -0.020 0.000 2.118 97 E HA -0.304 4.043 4.350 -0.005 0.000 0.195 97 E C 1.704 178.313 176.600 0.016 0.000 0.992 97 E CA 3.384 59.782 56.400 -0.004 0.000 0.804 97 E CB -0.590 29.111 29.700 0.001 0.000 0.741 97 E HN 0.410 8.760 8.360 -0.017 0.000 0.458 98 D N -0.435 119.980 120.400 0.024 0.000 2.095 98 D HA -0.274 4.448 4.640 0.137 0.000 0.192 98 D C 2.037 178.382 176.300 0.076 0.000 0.990 98 D CA 3.357 57.429 54.000 0.119 0.000 0.836 98 D CB -0.933 39.968 40.800 0.169 0.000 0.979 98 D HN -0.023 8.237 8.370 0.003 0.111 0.447 99 A N -0.751 121.870 122.820 -0.330 0.000 1.978 99 A HA -0.299 2.681 4.320 -2.233 0.000 0.220 99 A C 1.869 179.284 177.584 -0.282 0.000 1.170 99 A CA 2.856 54.250 52.037 -1.071 0.000 0.636 99 A CB -0.627 17.682 19.000 -1.152 0.000 0.810 99 A HN -0.580 7.450 8.150 -0.200 0.000 0.448 100 A N -2.079 120.677 122.820 -0.107 0.000 1.898 100 A HA -0.349 3.978 4.320 0.012 0.000 0.214 100 A C 1.874 179.502 177.584 0.074 0.000 1.183 100 A CA 2.491 54.528 52.037 0.001 0.000 0.622 100 A CB -0.554 18.437 19.000 -0.014 0.000 0.824 100 A HN -0.038 7.933 8.150 -0.117 0.110 0.444 101 Q N -0.094 119.763 119.800 0.096 0.000 2.079 101 Q HA -0.257 4.121 4.340 0.064 0.000 0.200 101 Q C 2.376 178.490 176.000 0.190 0.000 0.974 101 Q CA 2.505 58.378 55.803 0.117 0.000 0.840 101 Q CB -0.340 28.470 28.738 0.120 0.000 0.898 101 Q HN 0.343 8.462 8.270 0.075 0.196 0.430 102 F N 1.443 121.472 119.950 0.133 0.000 2.065 102 F HA -0.462 4.164 4.527 0.164 0.000 0.298 102 F C 1.412 177.270 175.800 0.097 0.000 1.112 102 F CA 3.455 61.584 58.000 0.215 0.000 1.212 102 F CB -0.136 39.193 39.000 0.547 0.000 0.975 102 F HN 0.437 8.995 8.300 0.429 0.000 0.476 103 A N -2.832 120.130 122.820 0.237 0.000 2.019 103 A HA -0.417 3.717 4.320 -0.309 0.000 0.219 103 A C 1.759 179.240 177.584 -0.173 0.000 1.164 103 A CA 2.727 54.753 52.037 -0.019 0.000 0.644 103 A CB -1.222 17.959 19.000 0.301 0.000 0.805 103 A HN -0.483 7.957 8.150 0.482 0.000 0.449 104 A N -1.092 121.681 122.820 -0.078 0.000 1.859 104 A HA -0.394 3.868 4.320 -0.097 0.000 0.218 104 A C 2.307 179.761 177.584 -0.217 0.000 1.209 104 A CA 3.185 55.155 52.037 -0.112 0.000 0.639 104 A CB -0.966 18.003 19.000 -0.051 0.000 0.835 104 A HN -0.499 7.524 8.150 0.020 0.139 0.450 105 G N -2.486 106.164 108.800 -0.249 0.000 2.414 105 G HA2 -0.368 3.425 3.960 -0.279 0.000 0.215 105 G HA3 -0.368 3.412 3.960 -0.300 0.000 0.215 105 G C 1.136 175.720 174.900 -0.527 0.000 1.188 105 G CA 1.473 46.375 45.100 -0.331 0.000 0.783 105 G HN -0.675 7.501 8.290 -0.190 0.000 0.537 106 M N 2.637 121.825 119.600 -0.687 0.000 2.163 106 M HA -0.486 3.427 4.480 -0.946 0.000 0.258 106 M C 1.698 177.501 176.300 -0.829 0.000 1.071 106 M CA 2.693 57.413 55.300 -0.967 0.000 1.093 106 M CB -0.313 31.346 32.600 -1.568 0.000 1.285 106 M HN -0.501 7.396 8.290 -0.654 0.000 0.420 107 A N -3.188 119.236 122.820 -0.661 0.000 1.971 107 A HA -0.463 3.588 4.320 -0.448 0.000 0.222 107 A C 1.936 179.275 177.584 -0.409 0.000 1.182 107 A CA 3.356 55.125 52.037 -0.447 0.000 0.649 107 A CB -1.229 17.607 19.000 -0.273 0.000 0.818 107 A HN 0.485 8.134 8.150 -0.639 0.118 0.458 108 S N -2.236 113.201 115.700 -0.439 0.000 2.368 108 S HA -0.326 3.963 4.470 -0.302 0.000 0.224 108 S C 1.845 176.083 174.600 -0.604 0.000 1.029 108 S CA 3.141 61.091 58.200 -0.416 0.000 0.988 108 S CB -0.381 62.596 63.200 -0.370 0.000 0.838 108 S HN -0.446 7.470 8.310 -0.448 0.126 0.462 109 A N 2.026 124.263 122.820 -0.973 0.000 1.845 109 A HA -0.240 2.476 4.320 -2.674 0.000 0.215 109 A C 2.045 179.186 177.584 -0.738 0.000 1.195 109 A CA 2.967 53.984 52.037 -1.700 0.000 0.616 109 A CB -0.848 16.977 19.000 -1.959 0.000 0.832 109 A HN -0.063 7.442 8.150 -0.890 0.111 0.443 110 L N -5.038 115.862 121.223 -0.538 0.000 2.349 110 L HA -0.382 3.841 4.340 -0.196 0.000 0.220 110 L C 2.774 179.535 176.870 -0.182 0.000 1.130 110 L CA 2.480 57.149 54.840 -0.285 0.000 0.791 110 L CB -0.885 41.001 42.059 -0.288 0.000 0.918 110 L HN -0.174 7.666 8.230 -0.650 0.000 0.444 111 E N -1.542 118.528 120.200 -0.216 0.000 2.276 111 E HA -0.158 4.133 4.350 -0.098 0.000 0.193 111 E C 1.167 177.721 176.600 -0.076 0.000 0.983 111 E CA 2.126 58.446 56.400 -0.132 0.000 0.861 111 E CB 0.335 29.947 29.700 -0.147 0.000 0.817 111 E HN -0.448 7.541 8.360 -0.320 0.180 0.485 112 A N -1.666 121.115 122.820 -0.065 0.000 2.308 112 A HA 0.059 4.387 4.320 0.013 0.000 0.217 112 A C 0.121 177.783 177.584 0.131 0.000 1.216 112 A CA 1.298 53.360 52.037 0.042 0.000 0.864 112 A CB 0.091 19.134 19.000 0.071 0.000 0.902 112 A HN -0.199 7.753 8.150 -0.155 0.106 0.499 113 L N -3.872 117.425 121.223 0.124 0.000 2.547 113 L HA 0.162 4.571 4.340 0.114 0.000 0.218 113 L C 0.944 177.842 176.870 0.047 0.000 1.048 113 L CA 1.541 56.456 54.840 0.126 0.000 0.859 113 L CB 1.286 43.471 42.059 0.211 0.000 1.128 113 L HN -0.486 7.697 8.230 0.044 0.073 0.483 114 E N -3.858 116.352 120.200 0.016 0.000 2.190 114 E HA -0.147 4.210 4.350 0.012 0.000 0.191 114 E C -0.032 176.570 176.600 0.002 0.000 0.978 114 E CA 1.099 57.501 56.400 0.004 0.000 0.839 114 E CB 1.587 31.281 29.700 -0.010 0.000 0.787 114 E HN -0.644 7.716 8.360 0.000 0.000 0.473 115 G N 0.000 108.799 108.800 -0.002 0.000 5.446 115 G HA2 0.000 nan 3.960 nan 0.000 0.244 115 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 115 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 115 G HN 0.000 8.287 8.290 -0.006 0.000 0.925