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 2ch0_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSPEFRWTKE EEETRQMYDM VVKIIDVLRS HNEACQENKD LQPYMPIPHV DATA SEQUENCE RDSLIQPHDR KKMKKVWDRA VDFLAANESR VRTETRRIGG ADFLVWRWIQ DATA SEQUENCE PSASCDKILV IPSKVWQGQA FHLDRRLERP HRD 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 3.965 3.960 0.009 0.000 0.244 1 G C 0.000 174.907 174.900 0.011 0.000 0.946 1 G CA 0.000 45.106 45.100 0.010 0.000 0.502 2 S N 0.275 115.987 115.700 0.019 0.000 2.537 2 S HA 0.499 4.979 4.470 0.016 0.000 0.270 2 S C -2.587 172.038 174.600 0.042 0.000 1.142 2 S CA -0.565 57.648 58.200 0.023 0.000 0.870 2 S CB 1.006 64.218 63.200 0.020 0.000 1.112 2 S HN -0.271 8.053 8.310 0.024 0.000 0.466 3 P HA 0.417 4.882 4.420 0.076 0.000 0.277 3 P C -0.926 176.450 177.300 0.127 0.000 1.271 3 P CA -0.474 62.676 63.100 0.085 0.000 0.795 3 P CB 0.796 32.551 31.700 0.092 0.000 1.101 4 E N -1.150 119.150 120.200 0.166 0.000 2.190 4 E HA -0.114 4.371 4.350 0.224 0.000 0.191 4 E C 1.123 177.969 176.600 0.410 0.000 0.978 4 E CA 0.750 57.290 56.400 0.233 0.000 0.839 4 E CB 0.286 30.090 29.700 0.172 0.000 0.787 4 E HN 0.252 8.698 8.360 0.143 0.000 0.473 5 F N -1.467 118.591 119.950 0.179 0.000 2.532 5 F HA -0.455 4.146 4.527 0.123 0.000 0.720 5 F C -1.107 174.871 175.800 0.296 0.000 0.486 5 F CA 0.980 59.104 58.000 0.207 0.000 0.788 5 F CB -0.509 38.552 39.000 0.101 0.000 1.642 5 F HN -0.320 8.163 8.300 0.305 0.000 0.271 6 R N 0.124 120.814 120.500 0.317 0.000 2.496 6 R HA -0.434 4.049 4.340 -0.001 -0.144 0.326 6 R C -1.281 174.957 176.300 -0.102 0.000 1.032 6 R CA 0.703 56.839 56.100 0.060 0.000 0.827 6 R CB -1.147 29.153 30.300 0.000 0.000 2.368 6 R HN -0.369 8.205 8.270 0.663 0.093 0.490 7 W N 2.064 123.191 121.300 -0.289 0.000 3.810 7 W HA 0.464 4.952 4.660 -0.286 0.000 0.395 7 W C -0.921 175.543 176.519 -0.093 0.000 1.216 7 W CA -1.290 55.896 57.345 -0.265 0.000 0.895 7 W CB -0.420 28.823 29.460 -0.363 0.000 2.031 7 W HN -0.225 7.697 8.180 -0.429 0.000 0.639 8 T N 1.194 115.517 114.554 -0.384 0.000 2.857 8 T HA -0.145 4.237 4.350 -0.242 -0.177 0.266 8 T C 1.667 176.118 174.700 -0.415 0.000 1.048 8 T CA 1.746 63.675 62.100 -0.284 0.000 1.139 8 T CB 0.163 69.008 68.868 -0.039 0.000 0.874 8 T HN -0.054 8.194 8.240 0.015 0.000 0.455 9 K N 0.098 120.133 120.400 -0.609 0.000 2.217 9 K HA -0.134 4.090 4.320 -0.160 0.000 0.202 9 K C 2.089 178.401 176.600 -0.481 0.000 1.051 9 K CA 2.697 58.796 56.287 -0.313 0.000 0.952 9 K CB -0.317 32.321 32.500 0.229 0.000 0.736 9 K HN -0.135 7.559 8.250 -0.927 0.000 0.453 10 E N -0.248 119.319 120.200 -1.057 0.000 2.331 10 E HA -0.300 3.961 4.350 -0.442 -0.177 0.199 10 E C 1.686 178.101 176.600 -0.308 0.000 1.008 10 E CA 2.807 58.803 56.400 -0.673 0.000 0.843 10 E CB -0.483 28.722 29.700 -0.826 0.000 0.761 10 E HN 0.458 7.624 8.360 -1.990 0.000 0.507 11 E N -1.244 118.799 120.200 -0.263 0.000 2.150 11 E HA -0.219 4.122 4.350 -0.015 0.000 0.193 11 E C 2.251 178.794 176.600 -0.095 0.000 0.985 11 E CA 2.476 58.814 56.400 -0.103 0.000 0.814 11 E CB 0.002 29.651 29.700 -0.085 0.000 0.752 11 E HN -0.620 7.463 8.360 -0.365 0.058 0.466 12 E N -1.296 118.836 120.200 -0.112 0.000 2.150 12 E HA -0.258 4.045 4.350 -0.077 0.000 0.193 12 E C 2.247 178.787 176.600 -0.100 0.000 0.985 12 E CA 2.211 58.561 56.400 -0.084 0.000 0.814 12 E CB -0.355 29.318 29.700 -0.046 0.000 0.752 12 E HN -0.010 8.141 8.360 -0.144 0.123 0.466 13 E N -2.561 117.579 120.200 -0.100 0.000 2.047 13 E HA -0.175 4.129 4.350 -0.078 0.000 0.191 13 E C 1.455 177.955 176.600 -0.166 0.000 0.987 13 E CA 2.146 58.488 56.400 -0.096 0.000 0.799 13 E CB 0.094 29.762 29.700 -0.053 0.000 0.752 13 E HN -0.150 8.149 8.360 -0.103 0.000 0.449 14 T N -3.964 110.458 114.554 -0.220 0.000 2.985 14 T HA -0.128 4.012 4.350 -0.350 0.000 0.266 14 T C 0.705 174.879 174.700 -0.876 0.000 1.076 14 T CA 1.577 63.429 62.100 -0.413 0.000 1.135 14 T CB 0.327 69.094 68.868 -0.168 0.000 0.890 14 T HN -0.632 7.509 8.240 -0.166 0.000 0.480 15 R N 2.614 122.756 120.500 -0.597 0.000 2.474 15 R HA -0.362 3.574 4.340 -0.672 0.000 0.339 15 R C -0.349 175.739 176.300 -0.354 0.000 1.033 15 R CA 1.758 57.575 56.100 -0.472 0.000 0.997 15 R CB -0.778 29.422 30.300 -0.167 0.000 0.963 15 R HN -0.391 7.672 8.270 -0.344 0.000 0.438 16 Q N 0.548 120.116 119.800 -0.387 0.000 7.926 16 Q HA -0.218 4.014 4.340 -0.180 0.000 0.368 16 Q C 1.373 177.154 176.000 -0.365 0.000 0.945 16 Q CA 1.190 56.829 55.803 -0.273 0.000 0.543 16 Q CB -0.657 27.955 28.738 -0.211 0.000 0.163 16 Q HN 0.148 8.112 8.270 -0.510 0.000 0.901 17 M N -0.210 119.030 119.600 -0.600 0.000 2.229 17 M HA -0.244 3.640 4.480 -0.993 0.000 0.264 17 M C 1.571 177.504 176.300 -0.611 0.000 1.063 17 M CA 3.183 57.932 55.300 -0.919 0.000 1.114 17 M CB 0.250 32.129 32.600 -1.201 0.000 1.387 17 M HN -0.455 7.367 8.290 -0.663 0.069 0.420 18 Y N -3.767 116.401 120.300 -0.220 0.000 2.446 18 Y HA -0.405 4.159 4.550 0.023 0.000 0.287 18 Y C 1.353 177.260 175.900 0.012 0.000 1.159 18 Y CA 0.006 58.077 58.100 -0.048 0.000 1.297 18 Y CB -1.593 36.851 38.460 -0.026 0.000 0.974 18 Y HN -0.315 7.622 8.280 -0.571 0.000 0.557 19 D N -0.435 120.030 120.400 0.108 0.000 2.797 19 D HA -0.515 4.174 4.640 0.082 0.000 0.222 19 D C 1.190 177.575 176.300 0.142 0.000 1.070 19 D CA 3.124 57.183 54.000 0.098 0.000 0.926 19 D CB -0.059 40.772 40.800 0.052 0.000 1.136 19 D HN -0.147 8.174 8.370 0.006 0.053 0.487 20 M N -3.301 116.417 119.600 0.197 0.000 2.349 20 M HA -0.079 4.497 4.480 0.160 0.000 0.266 20 M C 1.408 177.864 176.300 0.261 0.000 1.076 20 M CA 2.492 57.922 55.300 0.215 0.000 1.126 20 M CB 0.200 32.937 32.600 0.227 0.000 1.392 20 M HN -0.019 8.407 8.290 0.226 0.000 0.440 21 V N 0.481 120.593 119.914 0.329 0.000 2.548 21 V HA -0.234 4.140 4.120 0.423 0.000 0.249 21 V C 1.023 177.239 176.094 0.204 0.000 1.055 21 V CA 2.739 65.257 62.300 0.362 0.000 1.065 21 V CB 0.031 32.132 31.823 0.463 0.000 0.681 21 V HN -0.501 7.896 8.190 0.346 0.000 0.462 22 V N 0.289 120.287 119.914 0.139 0.000 2.453 22 V HA -0.506 3.599 4.120 -0.024 0.000 0.252 22 V C 1.671 177.782 176.094 0.028 0.000 1.068 22 V CA 4.293 66.618 62.300 0.041 0.000 1.070 22 V CB -0.606 31.240 31.823 0.038 0.000 0.664 22 V HN 0.487 8.785 8.190 0.181 0.000 0.461 23 K N -0.988 119.442 120.400 0.049 0.000 2.057 23 K HA -0.228 4.099 4.320 0.013 0.000 0.206 23 K C 2.575 179.169 176.600 -0.011 0.000 1.050 23 K CA 2.925 59.224 56.287 0.020 0.000 0.935 23 K CB -0.398 32.115 32.500 0.021 0.000 0.715 23 K HN -0.700 7.585 8.250 0.081 0.014 0.439 24 I N -0.111 120.448 120.570 -0.018 0.000 2.406 24 I HA -0.331 3.741 4.170 -0.163 0.000 0.249 24 I C 1.470 177.547 176.117 -0.067 0.000 1.122 24 I CA 3.345 64.580 61.300 -0.108 0.000 1.431 24 I CB 0.317 38.143 38.000 -0.291 0.000 1.087 24 I HN -0.639 7.517 8.210 0.048 0.083 0.424 25 I N -2.337 118.229 120.570 -0.007 0.000 2.394 25 I HA -0.336 3.935 4.170 -0.049 -0.131 0.251 25 I C 1.275 177.367 176.117 -0.041 0.000 1.136 25 I CA 3.115 64.393 61.300 -0.038 0.000 1.425 25 I CB -0.531 37.428 38.000 -0.069 0.000 1.079 25 I HN 0.550 8.676 8.210 0.037 0.106 0.425 26 D N 0.724 121.109 120.400 -0.024 0.000 2.097 26 D HA -0.239 4.399 4.640 -0.003 0.000 0.197 26 D C 2.402 178.722 176.300 0.034 0.000 0.984 26 D CA 3.252 57.252 54.000 -0.000 0.000 0.826 26 D CB 0.151 40.953 40.800 0.003 0.000 0.973 26 D HN -0.599 7.745 8.370 -0.019 0.015 0.460 27 V N 1.002 120.931 119.914 0.025 0.000 2.252 27 V HA -0.484 3.755 4.120 0.198 0.000 0.249 27 V C 1.977 178.081 176.094 0.018 0.000 1.056 27 V CA 4.177 66.513 62.300 0.060 0.000 1.022 27 V CB -0.421 31.384 31.823 -0.032 0.000 0.641 27 V HN -0.069 8.116 8.190 -0.008 0.000 0.445 28 L N -2.181 119.012 121.223 -0.050 0.000 2.023 28 L HA -0.244 4.182 4.340 0.143 0.000 0.205 28 L C 2.456 179.404 176.870 0.130 0.000 1.073 28 L CA 2.500 57.329 54.840 -0.018 0.000 0.745 28 L CB -1.742 40.162 42.059 -0.259 0.000 0.900 28 L HN 0.035 8.205 8.230 -0.099 0.000 0.435 29 R N -0.962 119.567 120.500 0.049 0.000 2.159 29 R HA -0.413 3.963 4.340 0.061 0.000 0.237 29 R C 2.568 178.922 176.300 0.090 0.000 1.131 29 R CA 3.408 59.542 56.100 0.056 0.000 0.982 29 R CB -0.242 30.059 30.300 0.002 0.000 0.868 29 R HN 0.057 8.325 8.270 -0.003 0.000 0.453 30 S N -1.220 114.546 115.700 0.110 0.000 2.348 30 S HA -0.230 4.277 4.470 0.061 0.000 0.219 30 S C 1.670 176.344 174.600 0.122 0.000 1.033 30 S CA 3.859 62.122 58.200 0.104 0.000 0.974 30 S CB 0.015 63.280 63.200 0.109 0.000 0.868 30 S HN -0.617 7.682 8.310 0.122 0.084 0.459 31 H N 0.971 120.032 119.070 -0.015 0.000 2.421 31 H HA -0.295 4.098 4.556 -0.270 0.000 0.298 31 H C 1.941 177.116 175.328 -0.255 0.000 1.087 31 H CA 2.859 58.755 56.048 -0.252 0.000 1.330 31 H CB 0.188 29.597 29.762 -0.588 0.000 1.388 31 H HN -0.667 7.822 8.280 0.348 0.000 0.526 32 N N -1.503 117.329 118.700 0.221 0.000 2.104 32 N HA -0.396 4.590 4.740 0.409 0.000 0.190 32 N C 1.602 177.170 175.510 0.096 0.000 1.024 32 N CA 4.033 57.252 53.050 0.280 0.000 0.853 32 N CB 0.175 38.832 38.487 0.282 0.000 1.008 32 N HN -0.237 8.326 8.380 0.335 0.019 0.424 33 E N -1.098 119.131 120.200 0.048 0.000 2.106 33 E HA -0.265 4.098 4.350 0.022 0.000 0.192 33 E C 0.815 177.405 176.600 -0.017 0.000 0.984 33 E CA 2.448 58.856 56.400 0.014 0.000 0.806 33 E CB -0.876 28.829 29.700 0.010 0.000 0.750 33 E HN -0.549 7.846 8.360 0.058 0.000 0.458 34 A N -2.177 120.614 122.820 -0.048 0.000 2.014 34 A HA -0.099 4.184 4.320 -0.062 0.000 0.218 34 A C 1.220 178.743 177.584 -0.103 0.000 1.163 34 A CA 1.851 53.839 52.037 -0.081 0.000 0.652 34 A CB -0.475 18.457 19.000 -0.113 0.000 0.808 34 A HN -0.070 8.052 8.150 -0.047 0.000 0.449 35 C N -2.086 117.140 119.300 -0.124 0.000 2.475 35 C HA -0.272 4.078 4.460 -0.183 0.000 0.279 35 C C 1.599 176.567 174.990 -0.037 0.000 1.322 35 C CA 2.667 61.598 59.018 -0.145 0.000 1.734 35 C CB 0.332 27.899 27.740 -0.288 0.000 2.005 35 C HN -0.422 7.585 8.230 -0.101 0.162 0.495 36 Q N -0.988 118.815 119.800 0.005 0.000 2.436 36 Q HA -0.202 4.347 4.340 0.032 -0.189 0.209 36 Q C 0.689 176.689 176.000 -0.000 0.000 0.965 36 Q CA 1.809 57.623 55.803 0.018 0.000 0.910 36 Q CB -0.614 28.141 28.738 0.029 0.000 0.980 36 Q HN -0.545 7.731 8.270 0.010 0.000 0.491 37 E N -1.858 118.332 120.200 -0.015 0.000 2.122 37 E HA -0.162 4.175 4.350 -0.020 0.000 0.190 37 E C -0.921 175.673 176.600 -0.011 0.000 0.977 37 E CA 1.403 57.791 56.400 -0.019 0.000 0.820 37 E CB 0.531 30.214 29.700 -0.029 0.000 0.770 37 E HN 0.376 8.624 8.360 -0.024 0.098 0.462 38 N N -3.577 115.112 118.700 -0.018 0.000 2.671 38 N HA 0.131 4.871 4.740 0.000 0.000 0.303 38 N C -0.044 175.465 175.510 -0.003 0.000 1.277 38 N CA -0.454 52.587 53.050 -0.015 0.000 0.933 38 N CB 2.043 40.503 38.487 -0.044 0.000 1.190 38 N HN -0.875 7.386 8.380 -0.030 0.101 0.600 39 K N -2.045 118.357 120.400 0.003 0.000 1.975 39 K HA -0.267 4.068 4.320 0.025 0.000 0.210 39 K C -0.988 175.623 176.600 0.019 0.000 1.041 39 K CA 2.078 58.374 56.287 0.016 0.000 0.942 39 K CB 0.350 32.862 32.500 0.021 0.000 0.729 39 K HN 0.230 8.479 8.250 -0.001 0.000 0.439 40 D N -4.287 116.117 120.400 0.006 0.000 2.764 40 D HA 0.211 4.855 4.640 0.006 0.000 0.227 40 D C -0.267 176.000 176.300 -0.056 0.000 1.347 40 D CA -1.299 52.708 54.000 0.012 0.000 0.953 40 D CB 1.750 42.605 40.800 0.091 0.000 1.476 40 D HN -0.596 7.770 8.370 -0.008 0.000 0.585 41 L N -1.768 119.350 121.223 -0.175 0.000 2.275 41 L HA 0.002 4.273 4.340 -0.115 0.000 0.215 41 L C 1.018 177.801 176.870 -0.146 0.000 1.119 41 L CA 2.334 57.063 54.840 -0.186 0.000 0.790 41 L CB 0.276 42.185 42.059 -0.250 0.000 0.919 41 L HN 0.028 8.103 8.230 -0.258 0.000 0.443 42 Q N -2.198 117.532 119.800 -0.116 0.000 2.286 42 Q HA 0.352 4.702 4.340 0.016 0.000 0.281 42 Q C -1.197 174.865 176.000 0.104 0.000 0.897 42 Q CA -2.488 53.340 55.803 0.042 0.000 1.023 42 Q CB -1.539 27.282 28.738 0.138 0.000 1.151 42 Q HN 0.017 8.160 8.270 -0.144 0.040 0.445 43 P HA -0.220 4.312 4.420 -0.060 -0.147 0.218 43 P C -1.561 175.663 177.300 -0.127 0.000 1.147 43 P CA 1.928 65.024 63.100 -0.006 0.000 0.827 43 P CB 0.230 31.974 31.700 0.073 0.000 0.778 44 Y N -7.314 113.044 120.300 0.096 0.000 2.474 44 Y HA -0.039 4.578 4.550 0.111 0.000 0.326 44 Y C -1.700 174.261 175.900 0.101 0.000 1.160 44 Y CA -0.681 57.479 58.100 0.100 0.000 1.056 44 Y CB 3.333 41.847 38.460 0.090 0.000 1.330 44 Y HN -0.853 7.510 8.280 0.207 0.042 0.447 45 M N 0.412 120.179 119.600 0.277 0.000 2.575 45 M HA 0.605 5.216 4.480 0.219 0.000 0.284 45 M C -2.851 173.604 176.300 0.258 0.000 1.253 45 M CA -2.408 53.027 55.300 0.224 0.000 0.861 45 M CB 1.839 34.507 32.600 0.114 0.000 1.733 45 M HN 0.338 8.807 8.290 0.298 0.000 0.462 46 P HA 0.243 4.774 4.420 0.186 0.000 0.279 46 P C 0.593 178.066 177.300 0.289 0.000 1.282 46 P CA -1.057 62.168 63.100 0.209 0.000 0.788 46 P CB 1.245 33.027 31.700 0.137 0.000 1.139 47 I N -1.056 119.645 120.570 0.219 0.000 2.142 47 I HA -0.201 4.269 4.170 0.499 0.000 0.240 47 I C 0.028 176.317 176.117 0.286 0.000 1.078 47 I CA 3.700 65.156 61.300 0.260 0.000 1.343 47 I CB -3.411 34.601 38.000 0.020 0.000 1.046 47 I HN 0.624 8.911 8.210 0.127 0.000 0.405 48 P HA -0.225 4.305 4.420 0.045 -0.084 0.223 48 P C 1.608 178.947 177.300 0.066 0.000 1.140 48 P CA 2.624 65.769 63.100 0.075 0.000 0.783 48 P CB -1.276 30.442 31.700 0.030 0.000 0.759 49 H N -0.078 119.039 119.070 0.077 0.000 2.319 49 H HA -0.307 4.277 4.556 0.046 0.000 0.299 49 H C 1.441 176.751 175.328 -0.030 0.000 1.092 49 H CA 4.433 60.512 56.048 0.051 0.000 1.302 49 H CB -0.060 29.762 29.762 0.099 0.000 1.373 49 H HN -0.362 7.924 8.280 0.284 0.164 0.497 50 V N -0.796 119.154 119.914 0.060 0.000 2.346 50 V HA -0.369 3.601 4.120 -0.249 0.000 0.244 50 V C 1.558 177.420 176.094 -0.385 0.000 1.037 50 V CA 3.774 65.946 62.300 -0.213 0.000 1.029 50 V CB -0.362 31.201 31.823 -0.433 0.000 0.663 50 V HN -0.649 7.687 8.190 0.245 0.000 0.454 51 R N -3.841 116.519 120.500 -0.233 0.000 2.148 51 R HA -0.280 3.764 4.340 -0.494 0.000 0.227 51 R C 1.126 177.339 176.300 -0.145 0.000 1.103 51 R CA 2.392 58.344 56.100 -0.247 0.000 0.983 51 R CB 0.017 30.294 30.300 -0.039 0.000 0.874 51 R HN 0.100 8.248 8.270 -0.002 0.120 0.451 52 D N -3.579 116.749 120.400 -0.120 0.000 2.194 52 D HA -0.020 4.571 4.640 -0.082 0.000 0.204 52 D C 1.638 177.852 176.300 -0.143 0.000 0.964 52 D CA 1.892 55.826 54.000 -0.110 0.000 0.846 52 D CB 0.025 40.775 40.800 -0.085 0.000 0.962 52 D HN 0.244 8.402 8.370 -0.104 0.150 0.490 53 S N -0.146 115.427 115.700 -0.212 0.000 2.465 53 S HA -0.226 4.135 4.470 -0.181 0.000 0.241 53 S C 1.220 175.733 174.600 -0.145 0.000 1.000 53 S CA 2.833 60.910 58.200 -0.205 0.000 0.964 53 S CB -0.209 62.840 63.200 -0.252 0.000 0.763 53 S HN -0.527 7.544 8.310 -0.255 0.086 0.512 54 L N -5.516 115.624 121.223 -0.137 0.000 2.275 54 L HA -0.164 4.138 4.340 -0.063 0.000 0.215 54 L C -0.496 176.355 176.870 -0.031 0.000 1.119 54 L CA 0.897 55.697 54.840 -0.068 0.000 0.790 54 L CB -0.457 41.590 42.059 -0.019 0.000 0.919 54 L HN -0.543 7.546 8.230 -0.168 0.041 0.443 55 I N -3.731 116.813 120.570 -0.043 0.000 2.685 55 I HA 0.079 4.237 4.170 -0.019 0.000 0.289 55 I C 0.003 176.097 176.117 -0.039 0.000 1.292 55 I CA 0.084 61.367 61.300 -0.028 0.000 1.050 55 I CB 3.087 41.080 38.000 -0.013 0.000 1.301 55 I HN -0.555 7.533 8.210 -0.070 0.080 0.425 56 Q N 6.342 126.123 119.800 -0.031 0.000 2.046 56 Q HA -0.073 4.239 4.340 -0.046 0.000 0.200 56 Q C -0.981 175.009 176.000 -0.017 0.000 0.975 56 Q CA 2.784 58.569 55.803 -0.031 0.000 0.836 56 Q CB -1.366 27.356 28.738 -0.025 0.000 0.896 56 Q HN 0.404 8.660 8.270 -0.023 0.000 0.428 57 P HA 0.098 4.534 4.420 0.026 0.000 0.320 57 P C 0.415 177.737 177.300 0.036 0.000 1.402 57 P CA -0.135 62.982 63.100 0.028 0.000 0.873 57 P CB 0.434 32.161 31.700 0.046 0.000 2.179 58 H N -2.061 117.006 119.070 -0.005 0.000 2.470 58 H HA -0.171 4.383 4.556 -0.003 0.000 0.289 58 H C 0.990 176.319 175.328 0.001 0.000 1.033 58 H CA 2.377 58.424 56.048 -0.002 0.000 1.331 58 H CB -0.001 29.761 29.762 -0.001 0.000 1.414 58 H HN 0.126 8.507 8.280 0.168 0.000 0.545 59 D N -1.104 119.266 120.400 -0.051 0.000 2.336 59 D HA 0.056 4.645 4.640 -0.086 0.000 0.229 59 D C 1.717 177.980 176.300 -0.062 0.000 1.061 59 D CA 1.113 55.082 54.000 -0.052 0.000 0.875 59 D CB -1.009 39.803 40.800 0.020 0.000 0.904 59 D HN 0.612 9.005 8.370 0.039 0.000 0.525 60 R N 0.067 120.520 120.500 -0.079 0.000 2.115 60 R HA -0.332 4.144 4.340 -0.044 -0.162 0.239 60 R C 1.453 177.722 176.300 -0.052 0.000 1.133 60 R CA 2.579 58.642 56.100 -0.062 0.000 0.935 60 R CB -1.796 28.466 30.300 -0.064 0.000 0.853 60 R HN -0.733 7.379 8.270 -0.097 0.099 0.433 61 K N -0.487 119.874 120.400 -0.065 0.000 2.283 61 K HA -0.141 4.168 4.320 -0.018 0.000 0.202 61 K C 1.969 178.562 176.600 -0.011 0.000 1.048 61 K CA 1.985 58.250 56.287 -0.036 0.000 0.948 61 K CB -0.889 31.589 32.500 -0.038 0.000 0.742 61 K HN 0.187 8.376 8.250 -0.102 0.000 0.458 62 K N -1.116 119.272 120.400 -0.020 0.000 2.362 62 K HA -0.202 4.123 4.320 0.007 0.000 0.202 62 K C 1.103 177.724 176.600 0.035 0.000 1.045 62 K CA 2.405 58.695 56.287 0.005 0.000 0.936 62 K CB -0.689 31.811 32.500 0.001 0.000 0.747 62 K HN -0.499 7.586 8.250 -0.044 0.139 0.467 63 M N -4.463 115.167 119.600 0.050 0.000 2.306 63 M HA 0.195 4.731 4.480 0.094 0.000 0.292 63 M C -0.017 176.369 176.300 0.143 0.000 1.018 63 M CA -0.257 55.098 55.300 0.092 0.000 1.007 63 M CB 1.554 34.213 32.600 0.099 0.000 1.510 63 M HN -0.563 7.705 8.290 0.033 0.043 0.537 64 K N 2.124 122.592 120.400 0.114 0.000 2.155 64 K HA -0.318 4.150 4.320 0.248 0.000 0.203 64 K C 1.749 178.465 176.600 0.193 0.000 1.052 64 K CA 3.465 59.850 56.287 0.164 0.000 0.948 64 K CB -0.259 32.286 32.500 0.075 0.000 0.728 64 K HN 0.271 8.410 8.250 0.065 0.149 0.448 65 K N -2.107 118.361 120.400 0.113 0.000 2.217 65 K HA -0.144 4.349 4.320 0.076 -0.128 0.202 65 K C 1.854 178.495 176.600 0.068 0.000 1.051 65 K CA 2.058 58.392 56.287 0.078 0.000 0.952 65 K CB -0.513 32.014 32.500 0.045 0.000 0.736 65 K HN -0.780 7.522 8.250 0.086 0.000 0.453 66 V N -2.205 117.765 119.914 0.093 0.000 2.548 66 V HA -0.228 3.912 4.120 0.034 0.000 0.249 66 V C 1.386 177.515 176.094 0.058 0.000 1.055 66 V CA 3.388 65.734 62.300 0.076 0.000 1.065 66 V CB -0.191 31.696 31.823 0.107 0.000 0.681 66 V HN -0.432 7.725 8.190 0.114 0.101 0.462 67 W N 1.016 122.316 121.300 -0.000 0.000 2.331 67 W HA -0.423 4.239 4.660 0.004 0.000 0.291 67 W C 0.534 177.035 176.519 -0.029 0.000 1.214 67 W CA 3.681 61.029 57.345 0.004 0.000 1.228 67 W CB -0.160 29.327 29.460 0.046 0.000 1.135 67 W HN -0.420 7.853 8.180 0.319 0.098 0.537 68 D N -2.312 117.947 120.400 -0.235 0.000 2.133 68 D HA -0.361 4.117 4.640 -0.271 0.000 0.195 68 D C 1.650 177.742 176.300 -0.346 0.000 0.997 68 D CA 3.348 57.198 54.000 -0.251 0.000 0.840 68 D CB -0.922 39.822 40.800 -0.095 0.000 0.947 68 D HN -0.226 8.105 8.370 -0.019 0.028 0.452 69 R N -1.044 119.257 120.500 -0.331 0.000 2.062 69 R HA -0.097 4.000 4.340 -0.404 0.000 0.226 69 R C 2.038 177.845 176.300 -0.822 0.000 1.125 69 R CA 1.503 57.343 56.100 -0.434 0.000 0.966 69 R CB -0.092 30.058 30.300 -0.249 0.000 0.861 69 R HN -0.617 7.511 8.270 -0.236 0.000 0.433 70 A N 0.501 122.878 122.820 -0.739 0.000 1.948 70 A HA -0.305 3.503 4.320 -0.854 0.000 0.220 70 A C 1.817 178.906 177.584 -0.826 0.000 1.177 70 A CA 2.987 54.574 52.037 -0.750 0.000 0.636 70 A CB -0.781 18.080 19.000 -0.232 0.000 0.815 70 A HN -0.095 7.719 8.150 -0.467 0.057 0.449 71 V N -1.739 117.554 119.914 -1.035 0.000 2.453 71 V HA -0.556 3.203 4.120 -0.602 0.000 0.252 71 V C 1.441 177.293 176.094 -0.404 0.000 1.068 71 V CA 4.965 66.829 62.300 -0.727 0.000 1.070 71 V CB -0.298 31.102 31.823 -0.705 0.000 0.664 71 V HN -0.187 7.252 8.190 -1.251 0.000 0.461 72 D N -0.250 119.854 120.400 -0.493 0.000 2.123 72 D HA -0.292 4.241 4.640 -0.177 0.000 0.196 72 D C 1.666 177.929 176.300 -0.060 0.000 0.992 72 D CA 3.337 57.159 54.000 -0.297 0.000 0.833 72 D CB 0.086 40.684 40.800 -0.337 0.000 0.954 72 D HN -0.336 7.497 8.370 -0.686 0.126 0.455 73 F N -3.453 116.463 119.950 -0.057 0.000 2.084 73 F HA -0.213 4.306 4.527 -0.012 0.000 0.296 73 F C 2.309 178.152 175.800 0.070 0.000 1.111 73 F CA 0.170 58.172 58.000 0.004 0.000 1.224 73 F CB -1.191 37.828 39.000 0.032 0.000 0.991 73 F HN -0.946 6.895 8.300 -0.765 0.000 0.471 74 L N 0.717 122.056 121.223 0.193 0.000 1.990 74 L HA -0.452 4.009 4.340 0.201 0.000 0.213 74 L C 1.482 178.419 176.870 0.112 0.000 1.072 74 L CA 3.128 58.064 54.840 0.161 0.000 0.755 74 L CB -0.252 41.892 42.059 0.142 0.000 0.889 74 L HN -0.171 8.113 8.230 0.090 0.000 0.432 75 A N -3.471 119.386 122.820 0.062 0.000 2.172 75 A HA -0.113 4.247 4.320 0.066 0.000 0.216 75 A C 0.813 178.427 177.584 0.050 0.000 1.154 75 A CA 2.032 54.099 52.037 0.050 0.000 0.701 75 A CB -0.531 18.477 19.000 0.013 0.000 0.789 75 A HN 0.206 8.363 8.150 0.012 0.000 0.465 76 A N -3.637 119.222 122.820 0.064 0.000 2.178 76 A HA -0.064 4.285 4.320 0.048 0.000 0.211 76 A C -0.589 177.019 177.584 0.040 0.000 1.157 76 A CA 1.024 53.094 52.037 0.055 0.000 0.780 76 A CB 1.005 20.041 19.000 0.060 0.000 0.828 76 A HN -0.436 7.731 8.150 0.088 0.036 0.476 77 N N -7.496 111.237 118.700 0.056 0.000 2.066 77 N HA 0.048 4.783 4.740 -0.008 0.000 0.232 77 N C -1.372 174.146 175.510 0.013 0.000 1.316 77 N CA 0.066 53.133 53.050 0.028 0.000 0.847 77 N CB 3.088 41.610 38.487 0.058 0.000 1.165 77 N HN -0.453 7.818 8.380 0.079 0.157 0.471 78 E N 0.073 120.290 120.200 0.030 0.000 2.343 78 E HA 0.214 4.555 4.350 -0.015 0.000 0.278 78 E C -2.434 174.175 176.600 0.015 0.000 0.910 78 E CA -0.338 56.064 56.400 0.004 0.000 0.757 78 E CB 3.748 33.440 29.700 -0.014 0.000 1.218 78 E HN 0.191 8.470 8.360 0.058 0.115 0.435 79 S N 4.682 120.370 115.700 -0.021 0.000 2.680 79 S HA 0.146 4.594 4.470 -0.036 0.000 0.140 79 S C -0.560 173.966 174.600 -0.122 0.000 1.357 79 S CA 0.274 58.454 58.200 -0.033 0.000 1.201 79 S CB 0.070 63.291 63.200 0.036 0.000 1.547 79 S HN 0.406 8.692 8.310 -0.039 0.000 0.411 80 R N 3.419 123.792 120.500 -0.212 0.000 3.081 80 R HA 0.148 4.368 4.340 -0.201 0.000 0.280 80 R C -1.373 174.568 176.300 -0.598 0.000 1.372 80 R CA -0.486 55.447 56.100 -0.278 0.000 1.242 80 R CB -1.204 28.993 30.300 -0.172 0.000 1.316 80 R HN 0.271 8.415 8.270 -0.209 0.000 0.585 81 V N -3.269 116.272 119.914 -0.622 0.000 3.120 81 V HA 0.017 3.568 4.120 -0.947 0.000 0.303 81 V C -2.820 173.081 176.094 -0.321 0.000 1.238 81 V CA -0.766 61.054 62.300 -0.800 0.000 1.008 81 V CB 4.780 35.917 31.823 -1.142 0.000 1.064 81 V HN -0.573 7.301 8.190 -0.395 0.079 0.434 82 R N 2.618 123.019 120.500 -0.165 0.000 2.368 82 R HA 0.335 4.687 4.340 0.020 0.000 0.302 82 R C -1.624 174.786 176.300 0.185 0.000 1.002 82 R CA -1.179 54.928 56.100 0.010 0.000 0.929 82 R CB 2.888 33.172 30.300 -0.027 0.000 1.073 82 R HN 0.746 8.877 8.270 -0.232 0.000 0.464 83 T N 6.039 120.703 114.554 0.183 0.000 2.767 83 T HA 0.459 5.035 4.350 0.144 -0.139 0.288 83 T C -0.508 174.221 174.700 0.049 0.000 0.963 83 T CA -0.938 61.226 62.100 0.107 0.000 1.019 83 T CB 0.371 69.220 68.868 -0.032 0.000 0.923 83 T HN 0.156 8.472 8.240 0.126 0.000 0.468 84 E N 6.176 126.406 120.200 0.050 0.000 2.366 84 E HA 0.370 4.744 4.350 0.039 0.000 0.278 84 E C -1.832 174.802 176.600 0.057 0.000 0.923 84 E CA -1.398 55.038 56.400 0.060 0.000 0.761 84 E CB 3.337 33.097 29.700 0.100 0.000 1.231 84 E HN 0.176 8.570 8.360 0.057 0.000 0.443 85 T N 4.854 119.432 114.554 0.039 0.000 2.733 85 T HA 0.629 5.176 4.350 0.035 -0.176 0.294 85 T C -0.612 174.106 174.700 0.030 0.000 0.956 85 T CA -0.296 61.819 62.100 0.025 0.000 0.987 85 T CB 0.250 69.116 68.868 -0.004 0.000 0.920 85 T HN 0.243 8.501 8.240 0.032 0.000 0.470 86 R N 6.325 126.844 120.500 0.030 0.000 2.744 86 R HA 0.342 4.692 4.340 0.016 0.000 0.279 86 R C -1.921 174.337 176.300 -0.069 0.000 0.977 86 R CA -2.533 53.576 56.100 0.015 0.000 0.906 86 R CB 4.012 34.365 30.300 0.088 0.000 1.197 86 R HN 0.366 8.662 8.270 0.043 0.000 0.463 87 R N 5.105 125.551 120.500 -0.090 0.000 2.234 87 R HA 0.182 4.478 4.340 -0.218 -0.086 0.324 87 R C -0.696 175.535 176.300 -0.114 0.000 1.054 87 R CA -0.097 55.921 56.100 -0.137 0.000 0.912 87 R CB 0.507 30.742 30.300 -0.108 0.000 1.030 87 R HN 0.317 8.552 8.270 -0.058 0.000 0.455 88 I N 1.821 122.326 120.570 -0.108 0.000 2.478 88 I HA 0.268 4.406 4.170 -0.053 0.000 0.287 88 I C 0.228 176.350 176.117 0.009 0.000 1.042 88 I CA -1.051 60.230 61.300 -0.032 0.000 1.067 88 I CB 1.160 39.177 38.000 0.028 0.000 1.233 88 I HN 0.918 8.906 8.210 -0.188 0.109 0.431 89 G N 7.337 116.138 108.800 0.002 0.000 2.179 89 G HA2 -0.382 3.608 3.960 0.050 0.000 0.257 89 G HA3 -0.382 3.583 3.960 0.009 0.000 0.257 89 G C 0.484 175.381 174.900 -0.004 0.000 1.010 89 G CA 0.163 45.273 45.100 0.017 0.000 0.736 89 G HN 0.636 8.918 8.290 -0.014 0.000 0.513 90 G N -3.778 104.998 108.800 -0.040 0.000 2.141 90 G HA2 -0.396 3.540 3.960 -0.040 0.000 0.242 90 G HA3 -0.396 3.526 3.960 -0.063 0.000 0.242 90 G C -1.481 173.350 174.900 -0.116 0.000 0.982 90 G CA -0.442 44.621 45.100 -0.061 0.000 0.662 90 G HN -0.026 8.193 8.290 -0.046 0.043 0.527 91 A N -0.542 122.156 122.820 -0.204 0.000 2.393 91 A HA 0.357 4.473 4.320 -0.340 0.000 0.306 91 A C -2.692 174.423 177.584 -0.783 0.000 1.050 91 A CA -0.502 51.266 52.037 -0.448 0.000 0.724 91 A CB 2.677 21.443 19.000 -0.390 0.000 1.248 91 A HN -0.586 7.339 8.150 -0.170 0.123 0.424 92 D N 3.504 123.474 120.400 -0.717 0.000 2.347 92 D HA 0.496 5.120 4.640 -0.405 -0.228 0.235 92 D C -0.871 175.049 176.300 -0.634 0.000 1.149 92 D CA -0.207 53.475 54.000 -0.530 0.000 0.850 92 D CB 0.165 40.813 40.800 -0.255 0.000 1.061 92 D HN 0.276 8.324 8.370 -0.537 0.000 0.487 93 F N 4.513 124.456 119.950 -0.012 0.000 2.639 93 F HA 0.245 4.762 4.527 -0.018 0.000 0.339 93 F C -1.445 174.346 175.800 -0.014 0.000 1.071 93 F CA -1.933 56.059 58.000 -0.014 0.000 0.994 93 F CB 2.750 41.745 39.000 -0.009 0.000 1.341 93 F HN -0.078 8.078 8.300 -0.241 0.000 0.498 94 L N 0.966 122.293 121.223 0.173 0.000 2.289 94 L HA 0.416 4.934 4.340 0.045 -0.151 0.285 94 L C -1.223 175.682 176.870 0.059 0.000 1.049 94 L CA -0.598 54.273 54.840 0.053 0.000 0.804 94 L CB 1.715 43.748 42.059 -0.042 0.000 1.195 94 L HN 0.048 8.395 8.230 0.196 0.000 0.428 95 V N -0.140 119.823 119.914 0.081 0.000 3.001 95 V HA 0.528 4.743 4.120 0.157 0.000 0.314 95 V C -2.437 173.773 176.094 0.195 0.000 1.099 95 V CA -2.732 59.666 62.300 0.163 0.000 0.989 95 V CB 3.132 35.105 31.823 0.249 0.000 1.040 95 V HN 0.427 8.664 8.190 0.077 0.000 0.434 96 W N 1.682 123.028 121.300 0.077 0.000 2.632 96 W HA 0.748 5.572 4.660 -0.020 -0.176 0.328 96 W C -1.522 174.982 176.519 -0.024 0.000 1.044 96 W CA -1.549 55.795 57.345 -0.002 0.000 1.225 96 W CB 3.871 33.313 29.460 -0.030 0.000 1.396 96 W HN 0.127 8.543 8.180 0.393 0.000 0.499 97 R N 0.865 121.427 120.500 0.104 0.000 2.774 97 R HA 0.458 4.828 4.340 0.050 0.000 0.272 97 R C -2.231 174.024 176.300 -0.075 0.000 1.000 97 R CA -1.629 54.468 56.100 -0.006 0.000 0.906 97 R CB 4.470 34.690 30.300 -0.133 0.000 1.227 97 R HN 0.896 9.227 8.270 0.102 0.000 0.468 98 W N 2.052 123.273 121.300 -0.130 0.000 2.287 98 W HA 0.104 4.690 4.660 -0.123 0.000 0.313 98 W C -1.066 175.402 176.519 -0.085 0.000 1.267 98 W CA 1.384 58.662 57.345 -0.112 0.000 1.201 98 W CB 1.424 30.823 29.460 -0.101 0.000 1.196 98 W HN -0.383 7.911 8.180 0.190 0.000 0.536 99 I N -0.469 120.058 120.570 -0.072 0.000 2.436 99 I HA 0.340 4.556 4.170 0.076 0.000 0.289 99 I C -2.133 174.044 176.117 0.100 0.000 1.010 99 I CA -1.695 59.611 61.300 0.010 0.000 1.098 99 I CB 1.691 39.652 38.000 -0.065 0.000 1.266 99 I HN -0.262 7.662 8.210 -0.477 0.000 0.434 100 Q N 2.913 122.811 119.800 0.163 0.000 2.363 100 Q HA 0.738 5.441 4.340 0.218 -0.233 0.265 100 Q C -2.334 173.715 176.000 0.081 0.000 1.032 100 Q CA -3.544 52.364 55.803 0.176 0.000 0.746 100 Q CB -0.241 28.607 28.738 0.182 0.000 1.237 100 Q HN 0.208 8.553 8.270 0.125 0.000 0.475 101 P HA 0.005 4.439 4.420 0.023 0.000 0.275 101 P C -0.554 176.761 177.300 0.025 0.000 1.227 101 P CA -0.102 63.015 63.100 0.028 0.000 0.781 101 P CB 0.530 32.239 31.700 0.015 0.000 0.906 102 S N 3.386 119.096 115.700 0.016 0.000 3.656 102 S HA -0.348 4.126 4.470 0.007 0.000 0.764 102 S C 1.029 175.633 174.600 0.008 0.000 1.134 102 S CA 0.801 59.007 58.200 0.009 0.000 1.138 102 S CB -0.846 62.357 63.200 0.005 0.000 0.596 102 S HN -0.228 8.091 8.310 0.015 0.000 0.459 103 A N 3.312 126.131 122.820 -0.001 0.000 3.976 103 A HA -0.348 3.962 4.320 -0.016 0.000 0.246 103 A C -0.365 177.217 177.584 -0.003 0.000 0.591 103 A CA 2.098 54.129 52.037 -0.009 0.000 1.143 103 A CB -1.512 17.478 19.000 -0.017 0.000 1.238 103 A HN 0.607 8.755 8.150 -0.004 0.000 0.666 104 S N -1.615 114.091 115.700 0.010 0.000 2.427 104 S HA -0.056 4.427 4.470 0.021 0.000 0.224 104 S C 0.124 174.738 174.600 0.023 0.000 1.047 104 S CA 1.221 59.433 58.200 0.020 0.000 0.953 104 S CB 0.952 64.169 63.200 0.028 0.000 0.824 104 S HN 0.136 8.347 8.310 0.013 0.107 0.502 105 C N 1.235 120.546 119.300 0.020 0.000 2.365 105 C HA 0.043 4.516 4.460 0.022 0.000 0.412 105 C C -1.206 173.793 174.990 0.015 0.000 1.023 105 C CA -1.431 57.598 59.018 0.019 0.000 1.287 105 C CB -1.914 25.836 27.740 0.017 0.000 1.675 105 C HN -0.232 8.009 8.230 0.018 0.000 0.520 106 D N 5.018 125.430 120.400 0.019 0.000 2.738 106 D HA 0.142 4.789 4.640 0.012 0.000 0.237 106 D C -1.445 174.869 176.300 0.023 0.000 1.123 106 D CA -0.142 53.868 54.000 0.017 0.000 0.856 106 D CB 2.156 42.965 40.800 0.015 0.000 1.552 106 D HN -0.243 8.141 8.370 0.024 0.000 0.480 107 K N 1.161 121.571 120.400 0.018 0.000 2.578 107 K HA 0.390 4.727 4.320 0.028 0.000 0.287 107 K C -1.482 175.125 176.600 0.012 0.000 1.010 107 K CA -0.984 55.315 56.287 0.020 0.000 0.889 107 K CB 1.944 34.454 32.500 0.018 0.000 1.514 107 K HN -0.133 8.124 8.250 0.012 0.000 0.424 108 I N 0.647 121.223 120.570 0.011 0.000 2.509 108 I HA 0.297 4.461 4.170 -0.008 0.000 0.293 108 I C -0.207 175.908 176.117 -0.003 0.000 1.020 108 I CA -1.254 60.045 61.300 -0.002 0.000 1.088 108 I CB 0.800 38.798 38.000 -0.004 0.000 1.267 108 I HN 0.118 8.338 8.210 0.016 0.000 0.430 109 L N 5.678 126.894 121.223 -0.010 0.000 2.994 109 L HA 0.505 4.843 4.340 -0.004 0.000 0.198 109 L C 0.119 176.980 176.870 -0.014 0.000 1.530 109 L CA -0.316 54.518 54.840 -0.009 0.000 1.565 109 L CB 0.256 42.310 42.059 -0.009 0.000 2.470 109 L HN -0.137 8.083 8.230 -0.016 0.000 0.564 110 V N -0.032 119.873 119.914 -0.014 0.000 2.490 110 V HA -0.117 3.994 4.120 -0.014 0.000 0.250 110 V C -0.045 176.034 176.094 -0.025 0.000 1.061 110 V CA 2.560 64.850 62.300 -0.016 0.000 1.064 110 V CB 0.460 32.276 31.823 -0.012 0.000 0.670 110 V HN 0.177 8.360 8.190 -0.011 0.000 0.461 111 I N 1.355 121.907 120.570 -0.030 0.000 2.371 111 I HA 0.501 4.644 4.170 -0.044 0.000 0.282 111 I C -2.418 173.667 176.117 -0.054 0.000 1.031 111 I CA -4.267 57.008 61.300 -0.041 0.000 1.180 111 I CB 0.750 38.728 38.000 -0.036 0.000 1.336 111 I HN -0.416 7.778 8.210 -0.026 0.000 0.467 112 P HA 0.136 4.510 4.420 -0.076 0.000 0.262 112 P C -1.188 176.045 177.300 -0.113 0.000 1.455 112 P CA 0.223 63.264 63.100 -0.097 0.000 1.217 112 P CB -1.175 30.445 31.700 -0.134 0.000 1.625 113 S N 6.887 122.536 115.700 -0.084 0.000 3.965 113 S HA 0.059 4.473 4.470 -0.093 0.000 0.195 113 S C -1.136 173.415 174.600 -0.082 0.000 1.449 113 S CA 0.160 58.312 58.200 -0.080 0.000 0.965 113 S CB -0.860 62.307 63.200 -0.055 0.000 1.459 113 S HN 0.003 8.273 8.310 -0.065 0.000 0.476 114 K N 1.657 121.987 120.400 -0.116 0.000 2.578 114 K HA 0.262 4.530 4.320 -0.086 0.000 0.287 114 K C -1.749 174.743 176.600 -0.179 0.000 1.010 114 K CA -0.914 55.307 56.287 -0.109 0.000 0.889 114 K CB 1.113 33.573 32.500 -0.068 0.000 1.514 114 K HN -0.537 7.578 8.250 -0.152 0.044 0.424 115 V N 1.142 120.965 119.914 -0.152 0.000 2.769 115 V HA 0.335 4.186 4.120 -0.449 0.000 0.312 115 V C 0.320 176.370 176.094 -0.073 0.000 1.061 115 V CA -1.483 60.682 62.300 -0.225 0.000 0.931 115 V CB 2.697 34.438 31.823 -0.135 0.000 1.010 115 V HN -0.081 8.056 8.190 -0.088 0.000 0.433 116 W N 4.248 125.588 121.300 0.068 0.000 2.270 116 W HA -0.408 4.358 4.660 0.177 0.000 0.359 116 W C -0.687 175.820 176.519 -0.020 0.000 1.552 116 W CA 1.901 59.289 57.345 0.072 0.000 1.537 116 W CB -0.157 29.329 29.460 0.043 0.000 1.016 116 W HN 0.023 7.850 8.180 -0.588 0.000 0.470 117 Q N -1.564 118.345 119.800 0.182 0.000 2.372 117 Q HA 0.134 4.426 4.340 -0.079 0.000 0.273 117 Q C -0.462 175.534 176.000 -0.006 0.000 1.078 117 Q CA -0.665 55.142 55.803 0.008 0.000 0.806 117 Q CB 1.458 30.178 28.738 -0.031 0.000 1.332 117 Q HN -0.594 7.804 8.270 0.215 0.000 0.435 118 G N 3.072 111.836 108.800 -0.060 0.000 4.366 118 G HA2 -0.150 3.792 3.960 -0.029 0.000 0.194 118 G HA3 -0.150 3.783 3.960 -0.044 0.000 0.194 118 G C -0.230 174.627 174.900 -0.071 0.000 1.275 118 G CA 0.707 45.778 45.100 -0.048 0.000 0.847 118 G HN 0.295 8.515 8.290 -0.117 0.000 0.299 119 Q N 1.343 121.100 119.800 -0.071 0.000 1.808 119 Q HA -0.028 4.276 4.340 -0.060 0.000 0.286 119 Q C 0.000 175.933 176.000 -0.113 0.000 0.955 119 Q CA 0.723 56.485 55.803 -0.068 0.000 0.877 119 Q CB 0.445 29.165 28.738 -0.029 0.000 0.917 119 Q HN 0.410 8.648 8.270 -0.054 0.000 0.436 120 A N -1.092 121.661 122.820 -0.112 0.000 3.191 120 A HA 0.315 4.537 4.320 -0.163 0.000 0.191 120 A C -1.764 175.602 177.584 -0.364 0.000 1.221 120 A CA -0.419 51.542 52.037 -0.126 0.000 1.399 120 A CB 1.325 20.365 19.000 0.066 0.000 1.688 120 A HN 0.179 8.292 8.150 -0.061 0.000 0.593 121 F N -3.698 116.287 119.950 0.058 0.000 2.692 121 F HA 0.386 4.854 4.527 -0.099 0.000 0.320 121 F C -1.482 174.345 175.800 0.046 0.000 1.123 121 F CA -1.001 56.989 58.000 -0.016 0.000 0.961 121 F CB 4.045 43.038 39.000 -0.012 0.000 1.383 121 F HN -0.213 8.221 8.300 0.223 0.000 0.483 122 H N -1.060 118.189 119.070 0.299 0.000 2.856 122 H HA 0.164 4.813 4.556 0.154 0.000 0.355 122 H C -0.028 175.396 175.328 0.160 0.000 1.079 122 H CA -0.498 55.660 56.048 0.183 0.000 1.240 122 H CB 2.466 32.312 29.762 0.139 0.000 1.701 122 H HN 0.334 8.573 8.280 -0.068 0.000 0.527 123 L N 3.096 124.460 121.223 0.235 0.000 3.246 123 L HA -0.458 3.954 4.340 0.120 0.000 0.368 123 L C -1.162 175.755 176.870 0.078 0.000 3.893 123 L CA 2.159 57.087 54.840 0.147 0.000 1.714 123 L CB -0.369 41.788 42.059 0.165 0.000 3.108 123 L HN 0.499 8.860 8.230 0.219 0.000 0.819 124 D N -1.292 119.139 120.400 0.051 0.000 2.256 124 D HA 0.058 4.676 4.640 -0.038 0.000 0.250 124 D C -0.293 175.942 176.300 -0.108 0.000 1.093 124 D CA -0.399 53.578 54.000 -0.037 0.000 0.882 124 D CB 0.709 41.471 40.800 -0.064 0.000 1.185 124 D HN -0.310 8.038 8.370 0.082 0.070 0.437 125 R N -0.093 120.312 120.500 -0.158 0.000 3.022 125 R HA -0.343 3.888 4.340 -0.182 0.000 0.268 125 R C -0.988 175.272 176.300 -0.066 0.000 0.964 125 R CA 0.296 56.273 56.100 -0.206 0.000 0.653 125 R CB -0.654 29.338 30.300 -0.513 0.000 1.382 125 R HN 0.423 8.618 8.270 -0.125 0.000 0.428 126 R N 1.047 121.530 120.500 -0.029 0.000 3.688 126 R HA -0.014 4.354 4.340 0.048 0.000 0.194 126 R C -0.853 175.453 176.300 0.010 0.000 1.677 126 R CA -0.060 56.049 56.100 0.014 0.000 1.351 126 R CB -2.532 27.778 30.300 0.017 0.000 1.338 126 R HN 0.212 8.456 8.270 -0.043 0.000 0.731 127 L N 0.800 122.040 121.223 0.028 0.000 2.422 127 L HA 0.366 4.714 4.340 0.014 0.000 0.263 127 L C -0.903 176.024 176.870 0.096 0.000 1.110 127 L CA -1.646 53.212 54.840 0.030 0.000 1.065 127 L CB 1.861 43.895 42.059 -0.041 0.000 1.701 127 L HN -0.241 7.970 8.230 0.055 0.052 0.548 128 E N -2.126 118.152 120.200 0.130 0.000 2.259 128 E HA 0.257 4.682 4.350 0.125 0.000 0.257 128 E C 0.339 177.085 176.600 0.242 0.000 0.998 128 E CA -0.897 55.593 56.400 0.151 0.000 0.866 128 E CB 1.759 31.525 29.700 0.111 0.000 1.220 128 E HN 0.177 8.608 8.360 0.119 0.000 0.415 129 R N -0.339 120.248 120.500 0.144 0.000 2.070 129 R HA -0.073 4.306 4.340 0.066 0.000 0.232 129 R C -1.166 175.091 176.300 -0.071 0.000 1.138 129 R CA 1.221 57.353 56.100 0.054 0.000 0.936 129 R CB -1.508 28.802 30.300 0.018 0.000 0.839 129 R HN 0.300 8.633 8.270 0.104 0.000 0.429 130 P HA 0.004 4.343 4.420 -0.135 0.000 0.275 130 P C -1.515 175.887 177.300 0.171 0.000 1.228 130 P CA 0.059 63.147 63.100 -0.020 0.000 0.786 130 P CB 0.772 32.482 31.700 0.017 0.000 0.927 131 H N -0.597 118.488 119.070 0.025 0.000 2.949 131 H HA 0.285 4.856 4.556 0.025 0.000 0.310 131 H C 0.878 176.214 175.328 0.013 0.000 1.405 131 H CA -1.826 54.237 56.048 0.025 0.000 1.253 131 H CB 2.595 32.379 29.762 0.037 0.000 1.932 131 H HN 0.174 8.477 8.280 0.039 0.000 0.602 132 R N 1.886 122.473 120.500 0.145 0.000 4.510 132 R HA -0.183 4.188 4.340 0.052 0.000 0.170 132 R C -0.805 175.528 176.300 0.054 0.000 1.906 132 R CA 0.606 56.747 56.100 0.068 0.000 1.492 132 R CB -2.105 28.217 30.300 0.036 0.000 1.383 132 R HN 0.470 8.826 8.270 0.144 0.000 0.823 133 D N 0.000 120.428 120.400 0.046 0.000 6.856 133 D HA 0.000 4.801 4.640 0.014 -0.153 0.175 133 D CA 0.000 54.015 54.000 0.024 0.000 0.868 133 D CB 0.000 40.806 40.800 0.011 0.000 0.688 133 D HN 0.000 8.334 8.370 0.053 0.068 0.683