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 1eii_2_A DATA FIRST_RESID 1 DATA SEQUENCE MTKDQNGTWE MESNENFEGY MKALDIDFAT RKIAVRLTQT KIIVQDGDNF DATA SEQUENCE KTKTNSTFRN YDLDFTVGVE FDEHTKGLDG RNVKTLVTWE GNTLVCVQKG DATA SEQUENCE EKENRGWKQW VEGDKLYLEL TCGDQVCRQV FKKK 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 4.513 4.480 0.055 0.000 0.227 1 M C 0.000 176.342 176.300 0.069 0.000 1.140 1 M CA 0.000 55.333 55.300 0.054 0.000 0.988 1 M CB 0.000 32.623 32.600 0.038 0.000 1.302 2 T N -0.717 113.876 114.554 0.064 0.000 12.994 2 T HA -0.301 4.088 4.350 0.064 0.000 0.416 2 T C -0.643 174.122 174.700 0.108 0.000 1.444 2 T CA 2.613 64.754 62.100 0.069 0.000 2.350 2 T CB -0.623 68.272 68.868 0.045 0.000 2.798 2 T HN 0.267 8.540 8.240 0.054 0.000 0.661 3 K N -1.617 118.855 120.400 0.119 0.000 2.722 3 K HA 0.128 4.675 4.320 0.200 -0.107 0.174 3 K C -1.820 174.909 176.600 0.216 0.000 1.173 3 K CA -0.714 55.692 56.287 0.198 0.000 1.143 3 K CB 1.270 33.931 32.500 0.269 0.000 0.850 3 K HN -0.435 7.869 8.250 0.090 0.000 0.477 4 D N 2.078 122.566 120.400 0.146 0.000 2.383 4 D HA -0.253 4.474 4.640 0.145 0.000 0.275 4 D C 0.144 176.549 176.300 0.175 0.000 1.344 4 D CA 1.373 55.455 54.000 0.136 0.000 0.984 4 D CB 0.128 40.979 40.800 0.084 0.000 1.104 4 D HN -0.608 7.828 8.370 0.111 0.000 0.524 5 Q N 4.296 124.229 119.800 0.222 0.000 1.890 5 Q HA -0.207 4.321 4.340 0.313 0.000 0.208 5 Q C 0.217 176.392 176.000 0.291 0.000 0.982 5 Q CA 1.325 57.297 55.803 0.282 0.000 0.856 5 Q CB 0.338 29.199 28.738 0.205 0.000 0.915 5 Q HN -0.140 8.275 8.270 0.241 0.000 0.427 6 N N -0.921 117.912 118.700 0.223 0.000 2.524 6 N HA -0.427 4.529 4.740 0.174 -0.112 0.329 6 N C -0.317 175.158 175.510 -0.057 0.000 1.153 6 N CA 0.950 54.074 53.050 0.124 0.000 0.804 6 N CB -1.047 37.487 38.487 0.078 0.000 1.031 6 N HN -0.058 8.453 8.380 0.217 0.000 0.574 7 G N 0.466 109.115 108.800 -0.252 0.000 2.772 7 G HA2 0.118 3.849 3.960 -0.444 0.000 0.284 7 G HA3 0.118 3.390 3.960 -1.232 -0.051 0.284 7 G C -2.539 171.800 174.900 -0.934 0.000 1.217 7 G CA -0.273 44.379 45.100 -0.748 0.000 0.831 7 G HN -0.629 7.644 8.290 -0.028 0.000 0.523 8 T N -0.191 113.563 114.554 -1.333 0.000 2.916 8 T HA 0.512 4.542 4.350 -0.858 -0.195 0.305 8 T C -1.813 172.284 174.700 -1.006 0.000 1.119 8 T CA -0.249 61.290 62.100 -0.935 0.000 1.008 8 T CB 3.294 71.923 68.868 -0.397 0.000 1.129 8 T HN -0.209 7.079 8.240 -1.361 0.135 0.480 9 W N -0.504 120.755 121.300 -0.068 0.000 1.504 9 W HA 0.416 5.125 4.660 -0.103 -0.111 0.313 9 W C -0.985 175.314 176.519 -0.367 0.000 0.936 9 W CA -2.772 54.481 57.345 -0.153 0.000 1.471 9 W CB -0.097 29.393 29.460 0.050 0.000 1.627 9 W HN 0.121 8.217 8.180 -0.141 0.000 0.408 10 E N 1.260 121.401 120.200 -0.100 0.000 2.786 10 E HA -0.287 4.094 4.350 -0.131 -0.109 0.229 10 E C -0.143 176.308 176.600 -0.248 0.000 1.181 10 E CA 1.192 57.504 56.400 -0.147 0.000 0.945 10 E CB -2.145 27.497 29.700 -0.097 0.000 1.004 10 E HN -0.054 8.255 8.360 -0.085 0.000 0.515 11 M N 3.238 122.589 119.600 -0.414 0.000 2.235 11 M HA -0.368 3.598 4.480 -0.857 0.000 0.336 11 M C 0.311 176.482 176.300 -0.215 0.000 1.146 11 M CA 2.817 57.798 55.300 -0.531 0.000 1.018 11 M CB 0.425 32.752 32.600 -0.455 0.000 1.694 11 M HN -0.331 7.741 8.290 -0.367 -0.002 0.451 12 E N 4.486 124.607 120.200 -0.131 0.000 2.110 12 E HA 0.102 4.433 4.350 -0.032 0.000 0.194 12 E C -0.106 176.516 176.600 0.037 0.000 0.944 12 E CA 0.280 56.667 56.400 -0.020 0.000 0.899 12 E CB 2.950 32.662 29.700 0.021 0.000 0.907 12 E HN 0.261 8.531 8.360 -0.150 0.000 0.473 13 S N -4.950 110.805 115.700 0.092 0.000 2.707 13 S HA 0.058 4.614 4.470 0.143 0.000 0.270 13 S C -2.258 172.434 174.600 0.155 0.000 1.031 13 S CA -0.594 57.695 58.200 0.149 0.000 0.866 13 S CB 1.627 64.949 63.200 0.202 0.000 1.114 13 S HN -0.459 7.945 8.310 0.108 -0.029 0.465 14 N N 0.778 119.572 118.700 0.157 0.000 2.491 14 N HA 0.241 5.128 4.740 -0.028 -0.163 0.279 14 N C -0.274 174.978 175.510 -0.429 0.000 1.236 14 N CA -0.945 52.071 53.050 -0.056 0.000 0.982 14 N CB 0.951 39.408 38.487 -0.050 0.000 1.194 14 N HN 0.485 9.026 8.380 0.267 0.000 0.582 15 E N -1.879 117.985 120.200 -0.561 0.000 2.288 15 E HA -0.052 3.862 4.350 -0.727 0.000 0.200 15 E C -0.328 175.688 176.600 -0.973 0.000 0.880 15 E CA 1.881 57.858 56.400 -0.703 0.000 0.971 15 E CB 0.958 30.489 29.700 -0.282 0.000 0.954 15 E HN -0.033 8.117 8.360 -0.350 0.000 0.489 16 N N 1.552 119.915 118.700 -0.562 0.000 3.131 16 N HA 0.161 4.763 4.740 -0.230 0.000 0.312 16 N C -0.105 175.325 175.510 -0.134 0.000 1.433 16 N CA -2.225 50.652 53.050 -0.289 0.000 1.141 16 N CB -1.906 36.508 38.487 -0.122 0.000 1.431 16 N HN -0.080 8.055 8.380 -0.407 0.000 0.523 17 F N 0.002 120.014 119.950 0.104 0.000 2.141 17 F HA -0.519 4.090 4.527 0.137 0.000 0.300 17 F C 1.722 177.591 175.800 0.116 0.000 1.079 17 F CA 3.869 61.935 58.000 0.110 0.000 1.264 17 F CB -0.636 38.404 39.000 0.067 0.000 1.011 17 F HN -0.489 6.869 8.300 -1.406 0.099 0.487 18 E N -2.507 117.881 120.200 0.313 0.000 2.158 18 E HA -0.226 4.259 4.350 0.226 0.000 0.191 18 E C 2.432 179.136 176.600 0.172 0.000 0.982 18 E CA 1.768 58.303 56.400 0.225 0.000 0.823 18 E CB -0.653 29.165 29.700 0.197 0.000 0.766 18 E HN 0.189 8.729 8.360 0.337 0.022 0.468 19 G N -0.464 108.420 108.800 0.141 0.000 2.430 19 G HA2 -0.161 3.865 3.960 0.111 0.000 0.216 19 G HA3 -0.161 3.843 3.960 0.074 0.000 0.216 19 G C 1.079 176.091 174.900 0.186 0.000 1.146 19 G CA 1.310 46.481 45.100 0.118 0.000 0.793 19 G HN -0.222 8.138 8.290 0.117 0.000 0.537 20 Y N 2.683 123.006 120.300 0.038 0.000 2.457 20 Y HA 0.074 4.646 4.550 0.038 0.000 0.292 20 Y C 0.735 176.672 175.900 0.062 0.000 1.125 20 Y CA -0.669 57.457 58.100 0.042 0.000 1.254 20 Y CB 0.044 38.522 38.460 0.030 0.000 1.012 20 Y HN 0.386 8.719 8.280 0.263 0.104 0.555 21 M N -0.606 119.105 119.600 0.185 0.000 2.319 21 M HA -0.328 4.144 4.480 -0.013 0.000 0.265 21 M C 1.386 177.724 176.300 0.064 0.000 1.068 21 M CA 3.143 58.486 55.300 0.073 0.000 1.118 21 M CB -0.763 31.905 32.600 0.114 0.000 1.395 21 M HN -0.497 7.773 8.290 0.213 0.147 0.435 22 K N -0.637 119.828 120.400 0.109 0.000 2.217 22 K HA -0.165 4.191 4.320 0.060 0.000 0.202 22 K C 1.276 177.932 176.600 0.093 0.000 1.051 22 K CA 2.435 58.776 56.287 0.090 0.000 0.952 22 K CB -0.366 32.191 32.500 0.095 0.000 0.736 22 K HN -0.449 7.740 8.250 0.147 0.149 0.453 23 A N -1.516 121.392 122.820 0.147 0.000 1.872 23 A HA -0.203 4.196 4.320 0.131 0.000 0.214 23 A C 0.840 178.498 177.584 0.123 0.000 1.187 23 A CA 2.703 54.842 52.037 0.171 0.000 0.614 23 A CB 0.059 19.257 19.000 0.329 0.000 0.826 23 A HN -0.447 7.645 8.150 0.192 0.174 0.442 24 L N -5.541 115.732 121.223 0.084 0.000 2.084 24 L HA -0.121 4.259 4.340 0.067 0.000 0.202 24 L C 0.364 177.241 176.870 0.012 0.000 1.074 24 L CA 1.161 56.023 54.840 0.037 0.000 0.757 24 L CB 0.933 42.972 42.059 -0.032 0.000 0.918 24 L HN -0.745 7.534 8.230 0.082 0.000 0.444 25 D N -4.018 116.376 120.400 -0.009 0.000 2.945 25 D HA -0.341 4.342 4.640 -0.068 -0.083 0.225 25 D C 0.276 176.527 176.300 -0.083 0.000 1.158 25 D CA 1.317 55.289 54.000 -0.046 0.000 0.805 25 D CB -0.966 39.822 40.800 -0.019 0.000 1.098 25 D HN 0.002 8.270 8.370 -0.001 0.102 0.426 26 I N -2.408 118.121 120.570 -0.068 0.000 2.142 26 I HA -0.310 4.014 4.170 -0.045 -0.181 0.240 26 I C -0.495 175.559 176.117 -0.105 0.000 1.078 26 I CA 1.957 63.223 61.300 -0.058 0.000 1.343 26 I CB 0.851 38.844 38.000 -0.013 0.000 1.046 26 I HN -0.401 7.740 8.210 -0.051 0.038 0.405 27 D N -6.418 113.883 120.400 -0.164 0.000 3.133 27 D HA -0.020 4.272 4.640 -0.581 0.000 0.282 27 D C -1.028 175.134 176.300 -0.230 0.000 1.059 27 D CA -0.342 53.483 54.000 -0.292 0.000 0.721 27 D CB 0.839 41.569 40.800 -0.117 0.000 1.558 27 D HN -0.691 7.598 8.370 -0.135 0.000 0.467 28 F N -0.595 119.383 119.950 0.046 0.000 2.216 28 F HA -0.250 4.294 4.527 0.029 0.000 0.300 28 F C 1.489 177.295 175.800 0.010 0.000 1.085 28 F CA 2.457 60.474 58.000 0.028 0.000 1.326 28 F CB -0.180 38.833 39.000 0.020 0.000 1.027 28 F HN 0.087 7.921 8.300 -0.776 0.000 0.497 29 A N -1.382 121.555 122.820 0.196 0.000 1.972 29 A HA -0.296 4.057 4.320 0.055 0.000 0.219 29 A C 1.877 179.428 177.584 -0.055 0.000 1.169 29 A CA 3.068 55.167 52.037 0.103 0.000 0.635 29 A CB -0.988 18.130 19.000 0.197 0.000 0.810 29 A HN 0.451 9.070 8.150 0.207 -0.345 0.446 30 T N -0.631 113.962 114.554 0.064 0.000 2.708 30 T HA -0.378 3.898 4.350 -0.123 0.000 0.266 30 T C 1.874 176.502 174.700 -0.120 0.000 1.037 30 T CA 4.616 66.732 62.100 0.028 0.000 1.146 30 T CB -0.214 68.767 68.868 0.188 0.000 0.865 30 T HN -0.516 7.803 8.240 0.130 -0.001 0.435 31 R N 0.888 121.371 120.500 -0.029 0.000 2.153 31 R HA -0.065 4.281 4.340 0.010 0.000 0.218 31 R C 1.621 177.907 176.300 -0.023 0.000 1.072 31 R CA 2.291 58.401 56.100 0.017 0.000 0.990 31 R CB -0.840 29.524 30.300 0.106 0.000 0.889 31 R HN -0.363 7.920 8.270 0.021 0.000 0.452 32 K N -0.450 119.911 120.400 -0.064 0.000 2.217 32 K HA -0.175 4.076 4.320 -0.115 0.000 0.202 32 K C 2.033 178.524 176.600 -0.182 0.000 1.051 32 K CA 2.885 59.107 56.287 -0.108 0.000 0.952 32 K CB -0.255 32.209 32.500 -0.061 0.000 0.736 32 K HN -0.431 7.681 8.250 -0.038 0.115 0.453 33 I N -0.823 119.566 120.570 -0.302 0.000 2.277 33 I HA -0.236 3.736 4.170 -0.329 0.000 0.243 33 I C 1.346 177.309 176.117 -0.257 0.000 1.094 33 I CA 0.261 61.301 61.300 -0.433 0.000 1.393 33 I CB -0.532 36.837 38.000 -1.052 0.000 1.078 33 I HN -0.307 7.489 8.210 -0.316 0.225 0.417 34 A N -0.816 121.889 122.820 -0.191 0.000 2.066 34 A HA -0.204 4.084 4.320 -0.053 0.000 0.218 34 A C 1.678 179.284 177.584 0.035 0.000 1.157 34 A CA 2.693 54.699 52.037 -0.051 0.000 0.670 34 A CB -0.738 18.257 19.000 -0.008 0.000 0.804 34 A HN -0.156 7.683 8.150 -0.229 0.174 0.453 35 V N -2.596 117.313 119.914 -0.009 0.000 2.490 35 V HA -0.317 3.887 4.120 0.140 0.000 0.250 35 V C 0.753 176.800 176.094 -0.078 0.000 1.061 35 V CA 3.779 66.042 62.300 -0.062 0.000 1.064 35 V CB 0.370 32.016 31.823 -0.295 0.000 0.670 35 V HN -0.174 7.809 8.190 -0.073 0.163 0.461 36 R N -4.798 115.655 120.500 -0.078 0.000 2.513 36 R HA 0.071 4.386 4.340 -0.042 0.000 0.245 36 R C -0.092 176.185 176.300 -0.039 0.000 0.908 36 R CA -0.178 55.886 56.100 -0.060 0.000 1.023 36 R CB 0.991 31.242 30.300 -0.081 0.000 1.338 36 R HN -0.927 7.256 8.270 -0.095 0.030 0.575 37 L N 0.080 121.274 121.223 -0.049 0.000 2.439 37 L HA 0.253 4.572 4.340 -0.035 0.000 0.261 37 L C -0.257 176.598 176.870 -0.024 0.000 1.153 37 L CA 0.063 54.879 54.840 -0.040 0.000 0.808 37 L CB 0.475 42.502 42.059 -0.053 0.000 1.126 37 L HN -0.448 7.741 8.230 -0.068 0.000 0.460 38 T N -1.628 112.909 114.554 -0.028 0.000 3.053 38 T HA 0.146 4.513 4.350 -0.045 -0.045 0.363 38 T C -0.446 174.225 174.700 -0.048 0.000 1.239 38 T CA -1.411 60.665 62.100 -0.041 0.000 1.071 38 T CB -0.334 68.510 68.868 -0.040 0.000 1.089 38 T HN -0.104 8.120 8.240 -0.026 0.000 0.527 39 Q N 4.495 124.264 119.800 -0.052 0.000 2.308 39 Q HA 0.135 4.524 4.340 -0.023 -0.063 0.207 39 Q C -1.221 174.734 176.000 -0.076 0.000 1.035 39 Q CA -0.954 54.824 55.803 -0.042 0.000 1.008 39 Q CB 1.076 29.806 28.738 -0.013 0.000 1.168 39 Q HN 0.166 8.405 8.270 -0.052 0.000 0.565 40 T N -0.086 114.444 114.554 -0.041 0.000 2.924 40 T HA 0.228 4.539 4.350 -0.065 0.000 0.291 40 T C -2.266 172.450 174.700 0.025 0.000 1.045 40 T CA -0.962 61.120 62.100 -0.029 0.000 1.015 40 T CB 2.004 70.861 68.868 -0.019 0.000 1.103 40 T HN -0.191 8.041 8.240 -0.014 0.000 0.496 41 K N 1.323 121.778 120.400 0.092 0.000 2.625 41 K HA 0.575 5.190 4.320 0.127 -0.219 0.284 41 K C -2.770 174.008 176.600 0.296 0.000 0.984 41 K CA -0.802 55.597 56.287 0.186 0.000 0.865 41 K CB 3.881 36.506 32.500 0.208 0.000 1.468 41 K HN 0.277 8.572 8.250 0.075 0.000 0.407 42 I N -0.808 119.932 120.570 0.283 0.000 2.702 42 I HA 0.359 4.852 4.170 0.478 -0.037 0.287 42 I C -2.265 174.033 176.117 0.301 0.000 1.342 42 I CA -0.175 61.290 61.300 0.275 0.000 1.063 42 I CB 2.647 40.664 38.000 0.028 0.000 1.331 42 I HN -0.143 8.203 8.210 0.227 0.000 0.427 43 I N 7.992 128.841 120.570 0.465 0.000 2.970 43 I HA 0.325 4.905 4.170 0.361 -0.193 0.310 43 I C -0.323 175.963 176.117 0.282 0.000 1.010 43 I CA -0.482 61.054 61.300 0.394 0.000 1.228 43 I CB 1.361 39.637 38.000 0.460 0.000 1.433 43 I HN 0.253 8.927 8.210 0.774 0.000 0.573 44 V N 2.901 122.982 119.914 0.278 0.000 4.346 44 V HA 0.032 4.250 4.120 0.162 0.000 0.603 44 V C -1.539 174.683 176.094 0.213 0.000 1.862 44 V CA -1.184 61.236 62.300 0.199 0.000 2.819 44 V CB 0.054 31.960 31.823 0.139 0.000 0.917 44 V HN -0.051 8.358 8.190 0.366 0.000 0.608 45 Q N 1.798 121.744 119.800 0.244 0.000 2.352 45 Q HA -0.196 4.370 4.340 0.377 0.000 0.326 45 Q C -0.809 175.303 176.000 0.187 0.000 1.135 45 Q CA 1.788 57.745 55.803 0.256 0.000 1.000 45 Q CB 0.573 29.431 28.738 0.201 0.000 1.237 45 Q HN -0.075 8.329 8.270 0.224 0.000 0.409 46 D N -0.562 119.951 120.400 0.188 0.000 2.881 46 D HA 0.128 4.828 4.640 0.099 0.000 0.325 46 D C -0.689 175.671 176.300 0.100 0.000 1.621 46 D CA -0.275 53.797 54.000 0.119 0.000 0.785 46 D CB 0.716 41.575 40.800 0.099 0.000 1.233 46 D HN 0.161 8.679 8.370 0.247 0.000 0.447 47 G N -0.219 108.654 108.800 0.121 0.000 1.829 47 G HA2 -0.207 3.774 3.960 0.035 0.000 0.214 47 G HA3 -0.207 3.792 3.960 0.066 0.000 0.214 47 G C -1.490 173.490 174.900 0.133 0.000 1.627 47 G CA -0.005 45.146 45.100 0.084 0.000 1.390 47 G HN -0.158 8.231 8.290 0.164 0.000 0.458 48 D N 1.615 122.087 120.400 0.120 0.000 2.540 48 D HA 0.281 5.031 4.640 0.184 0.000 0.229 48 D C -1.702 174.647 176.300 0.081 0.000 1.250 48 D CA -0.158 53.916 54.000 0.123 0.000 0.817 48 D CB 1.186 42.031 40.800 0.075 0.000 1.060 48 D HN 0.119 8.544 8.370 0.091 0.000 0.508 49 N N -0.724 118.037 118.700 0.101 0.000 2.648 49 N HA 0.179 4.839 4.740 -0.134 0.000 0.261 49 N C -1.331 174.218 175.510 0.065 0.000 1.138 49 N CA -0.724 52.328 53.050 0.004 0.000 0.804 49 N CB 0.336 38.824 38.487 0.002 0.000 1.237 49 N HN -0.433 7.956 8.380 0.144 0.078 0.532 50 F N -1.336 118.607 119.950 -0.011 0.000 2.538 50 F HA 0.373 4.928 4.527 0.045 0.000 0.325 50 F C -2.121 173.700 175.800 0.035 0.000 1.066 50 F CA -1.583 56.434 58.000 0.029 0.000 0.946 50 F CB 2.446 41.480 39.000 0.057 0.000 1.199 50 F HN -0.427 7.643 8.300 -0.382 0.000 0.473 51 K N 0.932 121.431 120.400 0.166 0.000 2.502 51 K HA 0.261 4.513 4.320 -0.113 0.000 0.257 51 K C -1.408 175.331 176.600 0.232 0.000 0.938 51 K CA -0.916 55.414 56.287 0.071 0.000 0.819 51 K CB 3.797 36.293 32.500 -0.007 0.000 1.333 51 K HN -0.016 8.409 8.250 0.292 0.000 0.434 52 T N 1.360 116.038 114.554 0.208 0.000 2.900 52 T HA 0.385 5.105 4.350 0.224 -0.236 0.303 52 T C -1.617 173.178 174.700 0.158 0.000 1.142 52 T CA -1.729 60.504 62.100 0.221 0.000 1.007 52 T CB 2.612 71.649 68.868 0.282 0.000 1.156 52 T HN 0.170 8.495 8.240 0.142 0.000 0.490 53 K N 4.149 124.636 120.400 0.144 0.000 2.535 53 K HA 0.521 5.073 4.320 0.136 -0.151 0.250 53 K C -0.056 176.612 176.600 0.114 0.000 0.948 53 K CA -1.801 54.558 56.287 0.120 0.000 0.796 53 K CB 2.471 35.022 32.500 0.086 0.000 1.216 53 K HN -0.013 8.334 8.250 0.161 0.000 0.432 54 T N 1.928 116.551 114.554 0.114 0.000 2.868 54 T HA 0.010 4.531 4.350 0.083 -0.121 0.292 54 T C 0.240 174.987 174.700 0.078 0.000 1.028 54 T CA -0.256 61.898 62.100 0.090 0.000 1.059 54 T CB 0.802 69.719 68.868 0.081 0.000 0.991 54 T HN 0.851 9.063 8.240 0.143 0.114 0.531 55 N N 2.652 121.385 118.700 0.055 0.000 2.752 55 N HA 0.259 5.030 4.740 0.052 0.000 0.260 55 N C -1.145 174.389 175.510 0.040 0.000 1.562 55 N CA -0.225 52.852 53.050 0.044 0.000 0.788 55 N CB 1.698 40.203 38.487 0.030 0.000 1.192 55 N HN 0.375 8.717 8.380 0.043 0.063 0.503 56 S N 2.323 118.061 115.700 0.063 0.000 2.713 56 S HA 0.267 4.770 4.470 0.054 0.000 0.283 56 S C -0.053 174.603 174.600 0.093 0.000 1.161 56 S CA -1.004 57.243 58.200 0.079 0.000 0.999 56 S CB 1.388 64.657 63.200 0.114 0.000 1.039 56 S HN 0.081 8.438 8.310 0.077 0.000 0.548 57 T N 3.326 117.949 114.554 0.115 0.000 3.065 57 T HA 0.156 4.555 4.350 0.082 0.000 0.252 57 T C -0.129 174.691 174.700 0.200 0.000 1.099 57 T CA 2.107 64.280 62.100 0.122 0.000 1.063 57 T CB 0.203 69.128 68.868 0.095 0.000 0.948 57 T HN 0.331 8.636 8.240 0.108 0.000 0.506 58 F N 1.254 121.208 119.950 0.007 0.000 2.138 58 F HA -0.080 4.450 4.527 0.004 0.000 0.283 58 F C -0.493 175.312 175.800 0.009 0.000 1.100 58 F CA 1.213 59.217 58.000 0.007 0.000 1.189 58 F CB 1.398 40.402 39.000 0.007 0.000 1.060 58 F HN -0.850 7.543 8.300 0.279 0.074 0.492 59 R N -2.450 118.149 120.500 0.165 0.000 2.604 59 R HA 0.168 4.487 4.340 -0.036 0.000 0.281 59 R C -1.849 174.504 176.300 0.088 0.000 1.020 59 R CA -0.724 55.405 56.100 0.048 0.000 0.899 59 R CB 2.800 33.133 30.300 0.056 0.000 1.205 59 R HN -0.059 8.369 8.270 0.264 0.000 0.450 60 N N 3.181 121.903 118.700 0.038 0.000 2.411 60 N HA 0.036 4.830 4.740 0.089 0.000 0.259 60 N C -1.232 174.314 175.510 0.060 0.000 1.103 60 N CA 0.047 53.130 53.050 0.055 0.000 0.954 60 N CB 0.392 38.889 38.487 0.017 0.000 1.085 60 N HN 0.245 8.621 8.380 -0.006 0.000 0.485 61 Y N 5.926 126.233 120.300 0.011 0.000 2.331 61 Y HA 0.106 4.656 4.550 0.000 0.000 0.334 61 Y C -2.682 173.224 175.900 0.010 0.000 0.960 61 Y CA -1.568 56.536 58.100 0.007 0.000 1.130 61 Y CB 3.324 41.790 38.460 0.009 0.000 1.164 61 Y HN -0.143 8.266 8.280 0.216 0.000 0.458 62 D N 6.485 127.072 120.400 0.312 0.000 2.462 62 D HA 0.174 5.053 4.640 0.198 -0.121 0.249 62 D C -0.548 175.892 176.300 0.233 0.000 1.117 62 D CA -1.954 52.168 54.000 0.202 0.000 0.900 62 D CB 0.361 41.201 40.800 0.066 0.000 1.039 62 D HN 0.444 8.875 8.370 0.102 0.000 0.516 63 L N 4.310 125.702 121.223 0.281 0.000 2.869 63 L HA -0.073 4.481 4.340 0.358 0.000 0.240 63 L C -1.033 175.940 176.870 0.172 0.000 1.448 63 L CA -0.465 54.545 54.840 0.284 0.000 1.158 63 L CB -2.092 40.140 42.059 0.288 0.000 1.497 63 L HN 0.455 8.829 8.230 0.240 0.000 0.447 64 D N 1.123 121.548 120.400 0.043 0.000 2.417 64 D HA -0.193 4.336 4.640 -0.185 0.000 0.250 64 D C -1.415 174.830 176.300 -0.091 0.000 1.166 64 D CA 1.215 55.148 54.000 -0.111 0.000 0.881 64 D CB 0.863 41.574 40.800 -0.148 0.000 1.164 64 D HN -0.046 8.270 8.370 0.041 0.078 0.467 65 F N 6.233 125.899 119.950 -0.473 0.000 2.689 65 F HA 0.200 4.514 4.527 -0.354 0.000 0.314 65 F C -2.629 172.854 175.800 -0.528 0.000 1.068 65 F CA -0.167 57.609 58.000 -0.373 0.000 1.023 65 F CB 2.680 41.615 39.000 -0.107 0.000 1.264 65 F HN -0.526 7.416 8.300 -0.596 0.000 0.474 66 T N 1.504 115.566 114.554 -0.820 0.000 2.689 66 T HA -0.100 4.009 4.350 -0.489 -0.053 0.308 66 T C -0.598 173.494 174.700 -1.014 0.000 1.021 66 T CA -0.819 60.871 62.100 -0.684 0.000 0.973 66 T CB 0.906 69.682 68.868 -0.153 0.000 1.113 66 T HN -0.138 8.087 8.240 -0.024 0.000 0.522 67 V N 1.254 121.026 119.914 -0.238 0.000 2.353 67 V HA -0.234 3.813 4.120 -0.121 0.000 0.264 67 V C 0.299 176.416 176.094 0.037 0.000 1.049 67 V CA -0.268 62.001 62.300 -0.052 0.000 0.896 67 V CB -1.030 30.922 31.823 0.216 0.000 1.025 67 V HN 0.287 8.294 8.190 -0.060 0.148 0.475 68 G N 6.304 115.193 108.800 0.147 0.000 2.337 68 G HA2 -0.319 3.989 3.960 0.527 0.000 0.290 68 G HA3 -0.319 3.844 3.960 0.231 -0.064 0.290 68 G C -0.116 174.963 174.900 0.297 0.000 1.003 68 G CA 1.679 46.984 45.100 0.342 0.000 0.825 68 G HN 0.004 8.336 8.290 0.071 0.000 0.509 69 V N -3.077 117.039 119.914 0.336 0.000 3.541 69 V HA -0.141 4.086 4.120 0.179 0.000 0.267 69 V C -0.716 175.562 176.094 0.306 0.000 1.213 69 V CA 0.224 62.681 62.300 0.262 0.000 1.149 69 V CB 0.328 32.278 31.823 0.212 0.000 0.822 69 V HN -0.387 7.935 8.190 0.284 0.039 0.462 70 E N -2.695 117.824 120.200 0.532 0.000 7.553 70 E HA -0.292 4.367 4.350 0.139 -0.225 0.436 70 E C -1.601 175.129 176.600 0.215 0.000 0.418 70 E CA 0.849 57.404 56.400 0.258 0.000 0.779 70 E CB -0.489 29.263 29.700 0.086 0.000 0.959 70 E HN -0.361 8.421 8.360 0.824 0.072 0.263 71 F N 3.290 123.167 119.950 -0.122 0.000 2.630 71 F HA 0.141 4.683 4.527 0.024 0.000 0.325 71 F C -2.201 173.521 175.800 -0.130 0.000 1.184 71 F CA -0.142 57.815 58.000 -0.073 0.000 1.011 71 F CB 3.832 42.864 39.000 0.053 0.000 1.268 71 F HN 0.191 8.378 8.300 -0.188 0.000 0.480 72 D N 5.867 126.354 120.400 0.145 0.000 3.032 72 D HA 0.145 4.969 4.640 0.078 -0.137 0.241 72 D C 0.055 176.521 176.300 0.277 0.000 1.196 72 D CA -1.032 53.056 54.000 0.146 0.000 0.927 72 D CB -1.893 38.926 40.800 0.032 0.000 1.129 72 D HN 0.367 8.623 8.370 -0.190 0.000 0.458 73 E N -1.897 118.475 120.200 0.287 0.000 3.056 73 E HA -0.154 4.284 4.350 0.146 0.000 0.275 73 E C -1.755 174.898 176.600 0.088 0.000 1.468 73 E CA 0.117 56.576 56.400 0.100 0.000 1.219 73 E CB 1.105 30.755 29.700 -0.084 0.000 1.119 73 E HN -0.609 7.822 8.360 0.268 0.090 0.710 74 H N -2.071 117.018 119.070 0.032 0.000 3.046 74 H HA 0.403 5.070 4.556 0.027 -0.095 0.361 74 H C -1.367 173.934 175.328 -0.044 0.000 1.235 74 H CA -1.046 55.007 56.048 0.009 0.000 1.146 74 H CB 2.849 32.616 29.762 0.007 0.000 1.859 74 H HN 0.087 7.985 8.280 -0.637 0.000 0.548 75 T N -0.933 113.685 114.554 0.106 0.000 3.400 75 T HA 0.128 4.353 4.350 -0.209 0.000 0.362 75 T C -0.515 174.203 174.700 0.029 0.000 1.823 75 T CA -0.892 61.191 62.100 -0.028 0.000 1.374 75 T CB -1.350 67.527 68.868 0.016 0.000 1.130 75 T HN 0.290 8.650 8.240 0.157 -0.025 0.744 76 K N 5.474 125.947 120.400 0.122 0.000 2.219 76 K HA -0.045 4.293 4.320 0.030 0.000 0.280 76 K C 0.215 176.801 176.600 -0.024 0.000 1.104 76 K CA 0.269 56.598 56.287 0.071 0.000 0.925 76 K CB -0.839 31.734 32.500 0.122 0.000 1.261 76 K HN -0.306 8.018 8.250 0.206 0.050 0.445 77 G N 2.793 111.566 108.800 -0.046 0.000 2.797 77 G HA2 -0.190 3.732 3.960 -0.063 0.000 0.195 77 G HA3 -0.190 3.720 3.960 -0.083 0.000 0.195 77 G C -1.223 173.632 174.900 -0.075 0.000 1.026 77 G CA 0.080 45.138 45.100 -0.070 0.000 0.759 77 G HN -0.169 8.103 8.290 -0.031 0.000 0.475 78 L N -0.137 121.040 121.223 -0.076 0.000 2.728 78 L HA 0.132 4.462 4.340 -0.017 0.000 0.235 78 L C -1.557 175.316 176.870 0.006 0.000 1.197 78 L CA -0.379 54.441 54.840 -0.033 0.000 0.992 78 L CB 0.188 42.215 42.059 -0.052 0.000 1.263 78 L HN -0.385 7.716 8.230 -0.098 0.070 0.484 79 D N -2.076 118.318 120.400 -0.011 0.000 3.142 79 D HA -0.295 4.340 4.640 -0.008 0.000 0.221 79 D C -0.966 175.349 176.300 0.025 0.000 1.193 79 D CA 1.032 55.032 54.000 -0.000 0.000 0.900 79 D CB -0.960 39.834 40.800 -0.009 0.000 0.886 79 D HN -0.062 8.181 8.370 -0.029 0.109 0.399 80 G N -2.284 106.536 108.800 0.033 0.000 3.198 80 G HA2 0.101 4.095 3.960 0.056 0.000 0.212 80 G HA3 0.101 4.110 3.960 0.082 0.000 0.212 80 G C -0.874 174.057 174.900 0.052 0.000 1.467 80 G CA 0.753 45.888 45.100 0.058 0.000 0.740 80 G HN -0.465 7.837 8.290 0.020 0.000 0.930 81 R N -3.052 117.483 120.500 0.057 0.000 3.977 81 R HA -0.464 3.912 4.340 0.080 0.011 0.428 81 R C -1.369 174.989 176.300 0.097 0.000 1.079 81 R CA 1.465 57.600 56.100 0.058 0.000 1.269 81 R CB -1.479 28.824 30.300 0.006 0.000 1.856 81 R HN 0.411 8.596 8.270 0.052 0.116 0.551 82 N N -3.082 115.690 118.700 0.120 0.000 4.430 82 N HA 0.042 5.047 4.740 0.213 -0.137 0.181 82 N C -2.612 172.959 175.510 0.100 0.000 1.061 82 N CA 0.519 53.647 53.050 0.130 0.000 1.089 82 N CB 2.403 40.938 38.487 0.079 0.000 1.586 82 N HN -0.716 7.661 8.380 0.104 0.066 0.881 83 V N -1.536 118.441 119.914 0.105 0.000 3.159 83 V HA 0.941 5.282 4.120 0.063 -0.183 0.308 83 V C -1.568 174.552 176.094 0.043 0.000 1.190 83 V CA -2.755 59.589 62.300 0.072 0.000 1.037 83 V CB 3.530 35.409 31.823 0.093 0.000 1.060 83 V HN 0.875 9.021 8.190 0.132 0.123 0.437 84 K N 1.411 121.812 120.400 0.002 0.000 2.572 84 K HA 0.564 5.092 4.320 -0.042 -0.233 0.244 84 K C -0.438 176.082 176.600 -0.134 0.000 0.965 84 K CA -1.359 54.897 56.287 -0.051 0.000 0.943 84 K CB 2.154 34.632 32.500 -0.037 0.000 1.154 84 K HN 0.640 8.882 8.250 0.009 0.013 0.447 85 T N 7.551 121.930 114.554 -0.293 0.000 2.780 85 T HA 0.401 4.750 4.350 -0.321 -0.192 0.294 85 T C -1.267 172.966 174.700 -0.778 0.000 0.949 85 T CA 0.227 61.986 62.100 -0.569 0.000 1.074 85 T CB 0.700 69.034 68.868 -0.890 0.000 0.910 85 T HN 0.604 8.685 8.240 -0.266 0.000 0.501 86 L N 7.657 128.693 121.223 -0.311 0.000 2.446 86 L HA 0.425 4.917 4.340 0.254 0.000 0.268 86 L C -2.771 174.204 176.870 0.176 0.000 0.975 86 L CA -0.391 54.467 54.840 0.030 0.000 0.848 86 L CB 3.579 45.643 42.059 0.008 0.000 1.225 86 L HN 0.225 8.311 8.230 -0.240 0.000 0.410 87 V N 8.331 128.533 119.914 0.479 0.000 2.417 87 V HA 0.475 4.825 4.120 0.013 -0.222 0.291 87 V C -1.255 174.903 176.094 0.106 0.000 1.024 87 V CA -1.820 60.603 62.300 0.204 0.000 0.861 87 V CB 2.839 34.826 31.823 0.272 0.000 0.985 87 V HN 0.308 9.084 8.190 0.872 -0.063 0.436 88 T N 4.797 119.346 114.554 -0.008 0.000 2.847 88 T HA 0.325 4.746 4.350 0.118 0.000 0.291 88 T C -1.038 173.647 174.700 -0.025 0.000 0.998 88 T CA -1.982 60.138 62.100 0.033 0.000 0.967 88 T CB 0.831 69.714 68.868 0.025 0.000 0.954 88 T HN 0.092 8.168 8.240 -0.086 0.113 0.441 89 W N 5.251 126.537 121.300 -0.023 0.000 2.274 89 W HA -0.322 4.521 4.660 -0.043 -0.209 0.345 89 W C 0.231 176.734 176.519 -0.026 0.000 1.265 89 W CA 1.550 58.877 57.345 -0.031 0.000 1.293 89 W CB 0.621 30.067 29.460 -0.022 0.000 1.175 89 W HN 0.352 8.736 8.180 0.340 0.000 0.577 90 E N 3.980 124.292 120.200 0.187 0.000 3.074 90 E HA -0.006 4.420 4.350 0.127 0.000 0.287 90 E C 0.032 176.707 176.600 0.126 0.000 1.194 90 E CA -0.608 55.857 56.400 0.109 0.000 0.836 90 E CB 0.825 30.522 29.700 -0.004 0.000 1.468 90 E HN -0.146 8.243 8.360 0.132 0.050 0.383 91 G N 5.996 114.907 108.800 0.185 0.000 5.431 91 G HA2 -0.436 3.596 3.960 0.120 0.000 0.322 91 G HA3 -0.436 3.573 3.960 0.082 0.000 0.322 91 G C -0.742 174.297 174.900 0.232 0.000 1.370 91 G CA 1.773 46.959 45.100 0.144 0.000 0.963 91 G HN 0.118 8.536 8.290 0.213 0.000 0.797 92 N N 1.510 120.330 118.700 0.199 0.000 2.571 92 N HA 0.363 5.316 4.740 0.355 0.000 0.298 92 N C -1.974 173.631 175.510 0.157 0.000 1.671 92 N CA -0.589 52.604 53.050 0.238 0.000 0.900 92 N CB 1.137 39.746 38.487 0.203 0.000 1.365 92 N HN 0.157 8.566 8.380 0.121 0.043 0.493 93 T N -3.655 110.919 114.554 0.034 0.000 2.590 93 T HA 0.253 4.495 4.350 -0.180 0.000 0.282 93 T C -1.735 172.596 174.700 -0.615 0.000 0.989 93 T CA -1.805 60.187 62.100 -0.180 0.000 1.091 93 T CB 2.591 71.426 68.868 -0.056 0.000 1.460 93 T HN -0.724 7.461 8.240 0.165 0.154 0.499 94 L N -4.458 116.447 121.223 -0.530 0.000 2.462 94 L HA 0.228 4.286 4.340 -0.691 -0.133 0.289 94 L C -1.349 175.274 176.870 -0.413 0.000 1.351 94 L CA 0.331 54.764 54.840 -0.678 0.000 0.643 94 L CB 0.368 41.801 42.059 -1.043 0.000 0.950 94 L HN 0.177 8.211 8.230 -0.327 0.000 0.516 95 V N 0.828 120.567 119.914 -0.292 0.000 2.832 95 V HA -0.344 3.606 4.120 -0.284 0.000 0.284 95 V C 0.303 176.195 176.094 -0.337 0.000 0.997 95 V CA 1.212 63.347 62.300 -0.275 0.000 1.196 95 V CB -2.059 29.659 31.823 -0.175 0.000 0.832 95 V HN -0.373 7.666 8.190 -0.251 0.000 0.453 96 C N 8.649 127.588 119.300 -0.601 0.000 2.364 96 C HA 0.648 5.115 4.460 -0.369 -0.228 0.356 96 C C -1.417 173.114 174.990 -0.765 0.000 1.201 96 C CA -2.161 56.406 59.018 -0.752 0.000 2.227 96 C CB 2.430 29.216 27.740 -1.589 0.000 2.387 96 C HN -0.336 7.481 8.230 -0.688 0.000 0.546 97 V N 0.891 120.518 119.914 -0.477 0.000 3.120 97 V HA 0.340 4.341 4.120 -0.332 -0.080 0.303 97 V C -2.420 173.572 176.094 -0.171 0.000 1.238 97 V CA -1.733 60.391 62.300 -0.292 0.000 1.008 97 V CB 3.038 34.742 31.823 -0.198 0.000 1.064 97 V HN -0.357 7.616 8.190 -0.361 0.000 0.434 98 Q N 1.164 120.915 119.800 -0.082 0.000 2.399 98 Q HA 0.603 5.121 4.340 -0.047 -0.206 0.276 98 Q C -0.829 175.165 176.000 -0.011 0.000 1.098 98 Q CA -1.551 54.239 55.803 -0.021 0.000 0.827 98 Q CB 4.354 33.132 28.738 0.067 0.000 1.386 98 Q HN -0.263 7.872 8.270 -0.079 0.088 0.443 99 K N 0.128 120.526 120.400 -0.003 0.000 2.502 99 K HA 0.349 4.766 4.320 0.007 -0.094 0.257 99 K C -1.312 175.300 176.600 0.020 0.000 0.938 99 K CA -1.189 55.100 56.287 0.003 0.000 0.819 99 K CB 3.474 35.966 32.500 -0.013 0.000 1.333 99 K HN -0.272 8.049 8.250 -0.006 -0.074 0.434 100 G N 1.403 110.217 108.800 0.023 0.000 2.340 100 G HA2 -0.215 3.759 3.960 0.023 0.000 0.106 100 G HA3 -0.215 3.939 3.960 0.040 -0.169 0.106 100 G C -1.129 173.790 174.900 0.032 0.000 2.445 100 G CA 1.097 46.215 45.100 0.030 0.000 1.363 100 G HN 0.210 8.511 8.290 0.018 0.000 0.412 101 E N 0.413 120.640 120.200 0.045 0.000 2.660 101 E HA 0.051 4.422 4.350 0.035 0.000 0.216 101 E C -0.667 175.966 176.600 0.056 0.000 0.986 101 E CA -0.459 55.968 56.400 0.045 0.000 1.037 101 E CB 0.384 30.113 29.700 0.048 0.000 1.041 101 E HN 0.334 8.727 8.360 0.055 0.000 0.480 102 K N -1.218 119.216 120.400 0.057 0.000 2.323 102 K HA -0.010 4.356 4.320 0.076 0.000 0.232 102 K C -0.417 176.205 176.600 0.036 0.000 1.068 102 K CA 0.543 56.868 56.287 0.063 0.000 0.892 102 K CB 0.757 33.304 32.500 0.079 0.000 1.207 102 K HN -0.019 8.274 8.250 0.049 -0.013 0.456 103 E N -7.030 113.183 120.200 0.021 0.000 4.005 103 E HA -0.326 4.045 4.350 -0.003 -0.023 0.349 103 E C -1.416 175.178 176.600 -0.011 0.000 0.635 103 E CA 1.726 58.128 56.400 0.003 0.000 1.238 103 E CB -0.595 29.108 29.700 0.005 0.000 1.698 103 E HN -0.235 8.065 8.360 0.025 0.075 0.418 104 N N -2.474 116.221 118.700 -0.008 0.000 2.550 104 N HA -0.007 4.706 4.740 -0.045 0.000 0.277 104 N C -2.227 173.265 175.510 -0.030 0.000 1.595 104 N CA 0.123 53.156 53.050 -0.029 0.000 0.888 104 N CB 1.020 39.493 38.487 -0.022 0.000 1.424 104 N HN -0.231 8.059 8.380 0.009 0.095 0.501 105 R N 1.139 121.628 120.500 -0.017 0.000 2.332 105 R HA 0.256 4.584 4.340 -0.021 0.000 0.306 105 R C -1.918 174.356 176.300 -0.045 0.000 1.117 105 R CA -1.152 54.954 56.100 0.010 0.000 1.108 105 R CB 0.808 31.173 30.300 0.109 0.000 1.126 105 R HN -0.761 7.500 8.270 -0.014 0.000 0.548 106 G N 4.191 112.912 108.800 -0.131 0.000 2.714 106 G HA2 0.645 4.112 3.960 -0.800 0.000 0.292 106 G HA3 0.645 4.428 3.960 -0.371 -0.045 0.292 106 G C -2.631 172.122 174.900 -0.245 0.000 1.308 106 G CA -1.070 43.787 45.100 -0.405 0.000 0.964 106 G HN -0.304 7.928 8.290 -0.096 0.000 0.484 107 W N -3.817 117.399 121.300 -0.139 0.000 2.900 107 W HA 0.698 5.435 4.660 -0.181 -0.185 0.336 107 W C -0.481 175.939 176.519 -0.165 0.000 1.064 107 W CA -2.983 54.255 57.345 -0.178 0.000 1.237 107 W CB 2.105 31.424 29.460 -0.236 0.000 1.391 107 W HN 0.185 7.499 8.180 -1.281 0.097 0.468 108 K N 3.840 124.263 120.400 0.038 0.000 2.363 108 K HA 0.217 4.535 4.320 -0.002 0.000 0.240 108 K C -0.561 176.098 176.600 0.098 0.000 1.169 108 K CA -1.115 55.205 56.287 0.055 0.000 1.131 108 K CB -0.995 31.565 32.500 0.101 0.000 1.771 108 K HN 0.316 8.596 8.250 0.050 0.000 0.380 109 Q N 3.695 123.473 119.800 -0.036 0.000 3.254 109 Q HA -0.071 4.167 4.340 -0.397 -0.137 0.315 109 Q C -1.134 174.760 176.000 -0.177 0.000 1.405 109 Q CA -1.357 54.295 55.803 -0.251 0.000 0.966 109 Q CB -0.931 27.576 28.738 -0.385 0.000 1.706 109 Q HN -0.406 7.799 8.270 -0.017 0.055 0.525 110 W N 0.870 122.080 121.300 -0.150 0.000 2.304 110 W HA -0.015 4.696 4.660 -0.125 -0.126 0.313 110 W C -1.480 175.003 176.519 -0.061 0.000 1.323 110 W CA -1.160 56.127 57.345 -0.098 0.000 1.223 110 W CB 0.360 29.790 29.460 -0.050 0.000 1.237 110 W HN -0.457 7.922 8.180 0.401 0.042 0.535 111 V N 7.138 126.991 119.914 -0.101 0.000 2.614 111 V HA -0.248 3.740 4.120 -0.219 0.000 0.291 111 V C -0.322 175.758 176.094 -0.023 0.000 1.049 111 V CA 0.913 63.154 62.300 -0.098 0.000 1.038 111 V CB 0.583 32.461 31.823 0.093 0.000 0.980 111 V HN -0.182 8.037 8.190 0.049 0.000 0.481 112 E N 5.318 125.465 120.200 -0.088 0.000 2.419 112 E HA 0.240 4.656 4.350 0.110 0.000 0.197 112 E C -0.321 176.293 176.600 0.023 0.000 0.920 112 E CA 0.075 56.477 56.400 0.004 0.000 1.085 112 E CB 2.010 31.676 29.700 -0.057 0.000 1.084 112 E HN 0.261 8.537 8.360 -0.141 0.000 0.490 113 G N -1.115 107.681 108.800 -0.007 0.000 2.621 113 G HA2 -0.041 3.933 3.960 0.023 0.000 0.355 113 G HA3 -0.041 3.926 3.960 0.011 0.000 0.355 113 G C -1.549 173.339 174.900 -0.020 0.000 1.509 113 G CA -0.546 44.557 45.100 0.005 0.000 1.000 113 G HN -0.706 7.555 8.290 -0.048 0.000 0.646 114 D N -0.847 119.545 120.400 -0.013 0.000 2.733 114 D HA -0.501 4.351 4.640 -0.016 -0.222 0.228 114 D C -0.560 175.713 176.300 -0.045 0.000 1.182 114 D CA 0.877 54.862 54.000 -0.025 0.000 0.620 114 D CB -1.003 39.780 40.800 -0.028 0.000 1.027 114 D HN 0.210 8.580 8.370 -0.001 0.000 0.415 115 K N -4.831 115.529 120.400 -0.066 0.000 2.510 115 K HA 0.071 4.311 4.320 -0.133 0.000 0.327 115 K C -1.964 174.465 176.600 -0.285 0.000 1.309 115 K CA 0.553 56.746 56.287 -0.157 0.000 1.171 115 K CB 1.135 33.534 32.500 -0.169 0.000 1.427 115 K HN -0.173 8.037 8.250 -0.034 0.019 0.446 116 L N -1.574 119.453 121.223 -0.327 0.000 2.341 116 L HA 0.583 4.500 4.340 -0.705 0.000 0.254 116 L C -2.717 173.742 176.870 -0.684 0.000 1.040 116 L CA -1.069 53.452 54.840 -0.532 0.000 0.837 116 L CB 3.363 45.212 42.059 -0.349 0.000 1.425 116 L HN 0.018 8.023 8.230 -0.183 0.115 0.414 117 Y N -2.873 116.987 120.300 -0.733 0.000 2.364 117 Y HA 0.298 4.665 4.550 -0.305 0.000 0.340 117 Y C -1.306 174.215 175.900 -0.632 0.000 0.975 117 Y CA -1.064 56.662 58.100 -0.623 0.000 1.089 117 Y CB 2.778 40.845 38.460 -0.654 0.000 1.192 117 Y HN -0.283 7.288 8.280 -1.183 0.000 0.454 118 L N 4.166 125.276 121.223 -0.188 0.000 2.353 118 L HA 0.512 4.835 4.340 -0.236 -0.124 0.270 118 L C -1.822 174.994 176.870 -0.091 0.000 1.003 118 L CA -1.633 53.033 54.840 -0.290 0.000 0.862 118 L CB 2.423 44.050 42.059 -0.721 0.000 1.221 118 L HN 0.088 8.311 8.230 -0.012 0.000 0.430 119 E N 6.830 127.038 120.200 0.013 0.000 2.052 119 E HA 0.071 4.409 4.350 -0.020 0.000 0.283 119 E C -1.269 175.316 176.600 -0.026 0.000 1.071 119 E CA -0.896 55.509 56.400 0.009 0.000 0.851 119 E CB 0.172 29.907 29.700 0.057 0.000 1.066 119 E HN -0.316 8.004 8.360 0.085 0.091 0.396 120 L N 6.067 127.243 121.223 -0.080 0.000 2.331 120 L HA 0.273 4.734 4.340 -0.052 -0.153 0.278 120 L C 0.879 177.677 176.870 -0.120 0.000 1.106 120 L CA -0.127 54.638 54.840 -0.124 0.000 0.824 120 L CB 1.157 43.048 42.059 -0.280 0.000 1.142 120 L HN -0.227 7.948 8.230 -0.093 0.000 0.443 121 T N 0.648 115.139 114.554 -0.104 0.000 3.215 121 T HA 0.148 4.447 4.350 -0.084 0.000 0.271 121 T C -0.422 174.224 174.700 -0.089 0.000 1.012 121 T CA -1.353 60.693 62.100 -0.091 0.000 0.899 121 T CB -0.411 68.407 68.868 -0.082 0.000 1.089 121 T HN 0.552 8.742 8.240 -0.083 0.000 0.552 122 C N 2.930 122.152 119.300 -0.129 0.000 2.502 122 C HA -0.321 4.214 4.460 -0.048 -0.104 0.404 122 C C 1.117 176.089 174.990 -0.030 0.000 1.409 122 C CA 1.561 60.527 59.018 -0.087 0.000 1.648 122 C CB 1.249 28.887 27.740 -0.169 0.000 2.571 122 C HN -0.478 7.563 8.230 -0.202 0.068 0.601 123 G N 8.775 117.578 108.800 0.004 0.000 2.594 123 G HA2 -0.350 3.622 3.960 0.020 0.000 0.297 123 G HA3 -0.350 3.625 3.960 0.025 0.000 0.297 123 G C -0.784 174.113 174.900 -0.005 0.000 1.273 123 G CA 1.114 46.222 45.100 0.012 0.000 0.974 123 G HN 0.198 8.497 8.290 0.015 0.000 0.552 124 D N 2.597 122.997 120.400 0.000 0.000 2.320 124 D HA -0.080 4.553 4.640 -0.012 0.000 0.228 124 D C 0.328 176.621 176.300 -0.011 0.000 0.978 124 D CA 1.469 55.466 54.000 -0.006 0.000 0.905 124 D CB 0.610 41.411 40.800 0.001 0.000 1.051 124 D HN 0.228 8.605 8.370 0.011 0.000 0.471 125 Q N 1.126 120.924 119.800 -0.003 0.000 2.286 125 Q HA -0.039 4.294 4.340 -0.012 0.000 0.265 125 Q C -0.620 175.367 176.000 -0.023 0.000 1.080 125 Q CA -0.198 55.601 55.803 -0.008 0.000 0.906 125 Q CB 0.231 28.973 28.738 0.006 0.000 1.227 125 Q HN -0.101 8.173 8.270 0.007 0.000 0.409 126 V N 5.092 124.984 119.914 -0.037 0.000 3.051 126 V HA -0.200 3.881 4.120 -0.065 0.000 0.306 126 V C 0.016 176.066 176.094 -0.073 0.000 1.083 126 V CA 1.292 63.557 62.300 -0.058 0.000 1.104 126 V CB 0.801 32.591 31.823 -0.054 0.000 1.027 126 V HN -0.091 8.080 8.190 -0.032 0.000 0.483 127 C N 5.700 124.940 119.300 -0.100 0.000 3.308 127 C HA 0.416 4.805 4.460 -0.118 0.000 0.360 127 C C -1.991 172.927 174.990 -0.119 0.000 1.695 127 C CA -2.215 56.729 59.018 -0.124 0.000 1.366 127 C CB 3.599 31.242 27.740 -0.161 0.000 2.121 127 C HN 0.792 8.849 8.230 -0.105 0.110 0.442 128 R N -0.413 120.006 120.500 -0.136 0.000 2.518 128 R HA 0.017 4.310 4.340 -0.078 0.000 0.287 128 R C -2.045 174.213 176.300 -0.071 0.000 1.135 128 R CA -0.529 55.514 56.100 -0.095 0.000 0.967 128 R CB 2.051 32.299 30.300 -0.088 0.000 1.212 128 R HN -0.069 8.095 8.270 -0.177 0.000 0.422 129 Q N 5.641 125.417 119.800 -0.040 0.000 2.227 129 Q HA 0.105 4.559 4.340 0.042 -0.089 0.245 129 Q C -1.637 174.444 176.000 0.135 0.000 0.926 129 Q CA -1.538 54.288 55.803 0.039 0.000 0.895 129 Q CB 2.668 31.419 28.738 0.021 0.000 1.230 129 Q HN 0.737 8.883 8.270 -0.062 0.087 0.450 130 V N 3.659 123.714 119.914 0.234 0.000 2.495 130 V HA 0.134 4.430 4.120 0.292 0.000 0.298 130 V C -1.876 174.450 176.094 0.388 0.000 1.031 130 V CA -0.837 61.627 62.300 0.273 0.000 0.871 130 V CB 1.761 33.699 31.823 0.191 0.000 0.988 130 V HN 0.817 9.021 8.190 0.220 0.118 0.432 131 F N 6.192 126.114 119.950 -0.046 0.000 2.611 131 F HA 0.354 4.871 4.527 -0.017 0.000 0.324 131 F C -1.317 174.437 175.800 -0.077 0.000 1.061 131 F CA -1.504 56.461 58.000 -0.059 0.000 0.954 131 F CB 4.493 43.422 39.000 -0.118 0.000 1.301 131 F HN -0.235 8.234 8.300 0.281 0.000 0.482 132 K N -0.939 119.497 120.400 0.062 0.000 2.305 132 K HA 0.201 4.522 4.320 0.002 0.000 0.268 132 K C -1.205 175.434 176.600 0.065 0.000 1.034 132 K CA -1.394 54.906 56.287 0.021 0.000 0.879 132 K CB 3.456 35.937 32.500 -0.031 0.000 1.506 132 K HN 0.186 8.402 8.250 -0.056 0.000 0.425 133 K N -3.953 116.451 120.400 0.007 0.000 1.292 133 K HA -0.294 3.991 4.320 -0.058 0.000 0.815 133 K C -2.022 174.543 176.600 -0.057 0.000 2.082 133 K CA 1.685 57.951 56.287 -0.036 0.000 1.348 133 K CB 0.092 32.548 32.500 -0.075 0.000 2.536 133 K HN 0.343 8.584 8.250 -0.015 0.000 0.273 134 K N 0.000 120.279 120.400 -0.202 0.000 2.780 134 K HA 0.000 4.092 4.320 -0.363 0.010 0.191 134 K CA 0.000 56.104 56.287 -0.306 0.000 0.838 134 K CB 0.000 32.415 32.500 -0.142 0.000 1.064 134 K HN 0.000 8.121 8.250 -0.214 0.000 0.543