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 1nxi_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSHQDDYLSV EELIEIQKEE TRDIIQALLE DGSDPDALYE IEHHLFAEDF DATA SEQUENCE DKLEKAAVEA FKMGFEVLEA EETEDEDGNK LLCFDATMQS ALDAKLIDEQ DATA SEQUENCE VEKLVNLAEK FDIIYDGWGT YYEGLEHHHH HH 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 4.447 4.480 -0.055 0.000 0.227 1 M C 0.000 176.269 176.300 -0.052 0.000 1.140 1 M CA 0.000 55.262 55.300 -0.063 0.000 0.988 1 M CB 0.000 32.537 32.600 -0.105 0.000 1.302 2 S N 2.322 117.971 115.700 -0.085 0.000 3.305 2 S HA -0.195 4.280 4.470 0.010 0.000 0.392 2 S C -0.555 174.121 174.600 0.127 0.000 0.833 2 S CA 0.519 58.727 58.200 0.013 0.000 1.355 2 S CB 0.031 63.258 63.200 0.045 0.000 1.105 2 S HN 0.081 8.314 8.310 -0.128 0.000 0.614 3 H N 0.182 119.253 119.070 0.002 0.000 2.930 3 H HA 0.064 4.613 4.556 -0.012 0.000 0.307 3 H C -0.235 175.090 175.328 -0.006 0.000 1.247 3 H CA -2.414 53.629 56.048 -0.008 0.000 1.181 3 H CB -2.879 26.876 29.762 -0.012 0.000 1.390 3 H HN 0.408 8.587 8.280 -0.167 0.000 0.549 4 Q N 2.697 122.616 119.800 0.197 0.000 3.150 4 Q HA 0.024 4.377 4.340 0.023 0.000 0.297 4 Q C -0.960 175.089 176.000 0.082 0.000 1.382 4 Q CA -0.436 55.425 55.803 0.097 0.000 1.059 4 Q CB -0.849 27.962 28.738 0.121 0.000 1.559 4 Q HN -0.353 7.924 8.270 0.207 0.117 0.548 5 D N 1.343 121.725 120.400 -0.031 0.000 2.978 5 D HA 0.160 4.722 4.640 -0.130 0.000 0.268 5 D C -1.657 174.325 176.300 -0.530 0.000 1.252 5 D CA 0.667 54.531 54.000 -0.226 0.000 0.771 5 D CB 1.576 42.301 40.800 -0.125 0.000 1.361 5 D HN -0.503 7.782 8.370 -0.060 0.050 0.558 6 D N 1.474 121.568 120.400 -0.511 0.000 2.468 6 D HA 0.151 4.523 4.640 -0.447 0.000 0.272 6 D C -0.725 175.437 176.300 -0.231 0.000 1.221 6 D CA 0.011 53.779 54.000 -0.388 0.000 0.860 6 D CB 0.546 41.242 40.800 -0.173 0.000 1.190 6 D HN -0.071 8.138 8.370 -0.267 0.000 0.509 7 Y N 0.340 120.643 120.300 0.006 0.000 2.600 7 Y HA 0.221 4.775 4.550 0.006 0.000 0.351 7 Y C -0.390 175.517 175.900 0.011 0.000 1.042 7 Y CA -1.554 56.552 58.100 0.010 0.000 1.333 7 Y CB -0.605 37.866 38.460 0.018 0.000 1.172 7 Y HN 0.140 7.715 8.280 -1.175 0.000 0.517 8 L N 2.970 124.259 121.223 0.111 0.000 2.475 8 L HA 0.323 4.707 4.340 0.073 0.000 0.253 8 L C -1.199 175.702 176.870 0.051 0.000 1.483 8 L CA 0.756 55.633 54.840 0.061 0.000 0.869 8 L CB 1.107 43.177 42.059 0.017 0.000 1.086 8 L HN 0.141 8.436 8.230 0.107 0.000 0.514 9 S N 3.167 118.904 115.700 0.062 0.000 2.753 9 S HA 0.156 4.644 4.470 0.030 0.000 0.147 9 S C 0.217 174.841 174.600 0.041 0.000 0.980 9 S CA 0.115 58.340 58.200 0.042 0.000 1.044 9 S CB 0.733 63.956 63.200 0.038 0.000 1.715 9 S HN -0.356 8.003 8.310 0.082 0.000 0.515 10 V N 3.214 123.152 119.914 0.040 0.000 2.353 10 V HA -0.515 3.635 4.120 0.050 0.000 0.260 10 V C 0.594 176.701 176.094 0.021 0.000 1.091 10 V CA 2.875 65.195 62.300 0.034 0.000 1.088 10 V CB -0.801 31.033 31.823 0.020 0.000 0.672 10 V HN 0.074 8.288 8.190 0.040 0.000 0.455 11 E N -0.719 119.489 120.200 0.014 0.000 2.147 11 E HA -0.479 3.870 4.350 -0.000 0.000 0.199 11 E C 2.430 179.035 176.600 0.010 0.000 1.005 11 E CA 3.214 59.618 56.400 0.007 0.000 0.810 11 E CB -0.803 28.901 29.700 0.005 0.000 0.736 11 E HN 0.331 8.677 8.360 0.015 0.023 0.460 12 E N -1.477 118.734 120.200 0.018 0.000 2.016 12 E HA -0.204 4.154 4.350 0.013 0.000 0.190 12 E C 2.388 178.999 176.600 0.019 0.000 0.985 12 E CA 2.703 59.114 56.400 0.018 0.000 0.802 12 E CB -0.194 29.521 29.700 0.026 0.000 0.762 12 E HN 0.614 8.849 8.360 0.024 0.139 0.448 13 L N -0.911 120.330 121.223 0.029 0.000 2.043 13 L HA -0.436 3.922 4.340 0.029 0.000 0.212 13 L C 2.665 179.553 176.870 0.030 0.000 1.075 13 L CA 2.966 57.828 54.840 0.038 0.000 0.752 13 L CB -0.668 41.432 42.059 0.068 0.000 0.891 13 L HN -0.951 7.301 8.230 0.036 0.000 0.432 14 I N -2.000 118.580 120.570 0.016 0.000 2.163 14 I HA -0.648 3.512 4.170 -0.017 0.000 0.243 14 I C 2.196 178.303 176.117 -0.017 0.000 1.085 14 I CA 4.376 65.670 61.300 -0.010 0.000 1.347 14 I CB -0.236 37.752 38.000 -0.019 0.000 1.044 14 I HN 0.501 8.611 8.210 0.019 0.111 0.408 15 E N -0.293 119.902 120.200 -0.008 0.000 2.023 15 E HA -0.372 3.969 4.350 -0.015 0.000 0.196 15 E C 2.198 178.794 176.600 -0.007 0.000 1.003 15 E CA 3.475 59.870 56.400 -0.009 0.000 0.809 15 E CB -0.223 29.475 29.700 -0.002 0.000 0.755 15 E HN -0.808 7.478 8.360 -0.002 0.073 0.449 16 I N -0.443 120.128 120.570 0.003 0.000 2.043 16 I HA -0.657 3.520 4.170 0.011 0.000 0.231 16 I C 2.229 178.351 176.117 0.008 0.000 1.024 16 I CA 4.406 65.712 61.300 0.011 0.000 1.309 16 I CB -0.136 37.875 38.000 0.018 0.000 1.030 16 I HN -0.249 7.964 8.210 0.006 0.000 0.389 17 Q N -2.049 117.753 119.800 0.003 0.000 2.224 17 Q HA -0.443 3.903 4.340 0.009 0.000 0.213 17 Q C 2.375 178.330 176.000 -0.074 0.000 0.998 17 Q CA 3.206 58.983 55.803 -0.042 0.000 0.895 17 Q CB -0.595 28.081 28.738 -0.103 0.000 0.926 17 Q HN -0.318 7.961 8.270 0.014 0.000 0.417 18 K N -1.183 119.183 120.400 -0.057 0.000 1.991 18 K HA -0.369 4.079 4.320 -0.083 -0.179 0.212 18 K C 2.283 178.866 176.600 -0.028 0.000 1.049 18 K CA 3.383 59.637 56.287 -0.055 0.000 0.932 18 K CB -0.484 31.993 32.500 -0.038 0.000 0.717 18 K HN -0.618 7.477 8.250 -0.042 0.129 0.441 19 E N -1.006 119.189 120.200 -0.008 0.000 2.006 19 E HA -0.373 3.979 4.350 0.002 0.000 0.192 19 E C 1.964 178.581 176.600 0.028 0.000 0.993 19 E CA 3.303 59.707 56.400 0.007 0.000 0.808 19 E CB -0.304 29.402 29.700 0.010 0.000 0.764 19 E HN -0.364 7.992 8.360 -0.007 0.000 0.449 20 E N -0.387 119.841 120.200 0.047 0.000 2.045 20 E HA -0.423 4.166 4.350 0.077 -0.193 0.212 20 E C 2.551 179.232 176.600 0.134 0.000 1.039 20 E CA 3.026 59.483 56.400 0.095 0.000 0.860 20 E CB -0.238 29.545 29.700 0.138 0.000 0.776 20 E HN -0.506 7.876 8.360 0.038 0.000 0.467 21 T N 0.614 115.254 114.554 0.145 0.000 2.564 21 T HA -0.461 4.175 4.350 0.476 0.000 0.264 21 T C 2.071 176.839 174.700 0.114 0.000 1.100 21 T CA 3.889 66.095 62.100 0.178 0.000 1.171 21 T CB -0.701 68.105 68.868 -0.103 0.000 0.863 21 T HN -0.258 7.940 8.240 0.090 0.096 0.430 22 R N 0.203 120.726 120.500 0.040 0.000 2.133 22 R HA -0.451 3.897 4.340 0.013 0.000 0.245 22 R C 2.122 178.442 176.300 0.033 0.000 1.137 22 R CA 3.173 59.287 56.100 0.023 0.000 0.947 22 R CB -0.801 29.502 30.300 0.005 0.000 0.865 22 R HN -0.669 7.608 8.270 0.013 0.000 0.437 23 D N -0.513 119.911 120.400 0.040 0.000 2.126 23 D HA -0.289 4.360 4.640 0.016 0.000 0.190 23 D C 2.473 178.792 176.300 0.032 0.000 1.001 23 D CA 3.083 57.102 54.000 0.030 0.000 0.841 23 D CB -0.721 40.100 40.800 0.034 0.000 0.949 23 D HN -0.157 8.175 8.370 0.044 0.064 0.446 24 I N -0.373 120.237 120.570 0.067 0.000 2.099 24 I HA -0.557 3.620 4.170 0.013 0.000 0.239 24 I C 2.053 178.182 176.117 0.019 0.000 1.066 24 I CA 3.666 64.997 61.300 0.051 0.000 1.324 24 I CB -0.357 37.717 38.000 0.123 0.000 1.037 24 I HN -0.306 7.902 8.210 0.105 0.065 0.401 25 I N -0.996 119.600 120.570 0.042 0.000 2.185 25 I HA -0.591 3.551 4.170 -0.046 0.000 0.246 25 I C 2.517 178.613 176.117 -0.035 0.000 1.088 25 I CA 2.170 63.462 61.300 -0.013 0.000 1.347 25 I CB -2.250 35.747 38.000 -0.005 0.000 1.041 25 I HN 0.099 8.364 8.210 0.092 0.000 0.415 26 Q N -0.949 118.840 119.800 -0.018 0.000 2.030 26 Q HA -0.436 3.889 4.340 -0.025 0.000 0.204 26 Q C 2.333 178.310 176.000 -0.038 0.000 0.986 26 Q CA 3.720 59.509 55.803 -0.024 0.000 0.843 26 Q CB -0.528 28.202 28.738 -0.013 0.000 0.904 26 Q HN 0.262 8.438 8.270 -0.001 0.093 0.420 27 A N 0.010 122.805 122.820 -0.042 0.000 1.845 27 A HA -0.281 4.007 4.320 -0.053 0.000 0.215 27 A C 2.224 179.750 177.584 -0.097 0.000 1.195 27 A CA 3.009 55.009 52.037 -0.062 0.000 0.616 27 A CB -0.911 18.051 19.000 -0.063 0.000 0.832 27 A HN -0.454 7.678 8.150 -0.029 0.000 0.443 28 L N -1.217 119.937 121.223 -0.116 0.000 2.021 28 L HA -0.445 3.742 4.340 -0.255 0.000 0.215 28 L C 2.421 179.219 176.870 -0.119 0.000 1.074 28 L CA 3.252 57.992 54.840 -0.166 0.000 0.760 28 L CB -0.067 41.896 42.059 -0.160 0.000 0.889 28 L HN -0.143 8.031 8.230 -0.092 0.000 0.433 29 L N -1.823 119.349 121.223 -0.085 0.000 1.948 29 L HA -0.535 3.782 4.340 -0.038 0.000 0.212 29 L C 1.984 178.832 176.870 -0.036 0.000 1.074 29 L CA 3.265 58.076 54.840 -0.050 0.000 0.753 29 L CB -0.359 41.675 42.059 -0.041 0.000 0.888 29 L HN 0.262 8.335 8.230 -0.084 0.106 0.432 30 E N -0.912 119.266 120.200 -0.037 0.000 2.197 30 E HA -0.497 3.843 4.350 -0.017 0.000 0.205 30 E C 1.800 178.383 176.600 -0.028 0.000 1.029 30 E CA 3.070 59.453 56.400 -0.027 0.000 0.828 30 E CB -0.351 29.331 29.700 -0.030 0.000 0.737 30 E HN -0.113 8.223 8.360 -0.040 0.000 0.464 31 D N -3.616 116.753 120.400 -0.053 0.000 2.182 31 D HA -0.206 4.411 4.640 -0.039 0.000 0.201 31 D C 1.066 177.367 176.300 0.001 0.000 0.986 31 D CA 1.199 55.168 54.000 -0.052 0.000 0.847 31 D CB 1.317 42.027 40.800 -0.151 0.000 0.942 31 D HN -0.366 7.849 8.370 -0.074 0.111 0.467 32 G N -2.869 105.938 108.800 0.012 0.000 2.227 32 G HA2 -0.308 3.672 3.960 0.033 0.000 0.168 32 G HA3 -0.308 3.685 3.960 0.055 0.000 0.168 32 G C 0.166 175.114 174.900 0.080 0.000 1.006 32 G CA -0.362 44.765 45.100 0.045 0.000 0.684 32 G HN 0.387 8.503 8.290 -0.007 0.170 0.489 33 S N 1.210 116.965 115.700 0.092 0.000 2.572 33 S HA -0.189 4.433 4.470 0.254 0.000 0.262 33 S C -0.360 174.321 174.600 0.135 0.000 1.375 33 S CA 2.303 60.610 58.200 0.178 0.000 0.996 33 S CB 0.749 64.059 63.200 0.185 0.000 0.892 33 S HN -0.717 7.620 8.310 0.044 0.000 0.562 34 D N -0.610 119.902 120.400 0.188 0.000 2.671 34 D HA 0.350 5.040 4.640 0.085 0.000 0.232 34 D C -0.583 175.805 176.300 0.147 0.000 1.114 34 D CA -1.514 52.563 54.000 0.129 0.000 0.858 34 D CB 2.859 43.727 40.800 0.112 0.000 1.544 34 D HN 0.049 8.597 8.370 0.296 0.000 0.471 35 P HA 0.029 4.490 4.420 0.068 0.000 0.229 35 P C -0.970 176.391 177.300 0.103 0.000 1.160 35 P CA 1.232 64.379 63.100 0.078 0.000 0.777 35 P CB 0.297 32.020 31.700 0.040 0.000 0.814 36 D N -2.948 117.510 120.400 0.098 0.000 2.350 36 D HA -0.042 4.642 4.640 0.073 0.000 0.213 36 D C 0.231 176.589 176.300 0.096 0.000 1.031 36 D CA 0.267 54.316 54.000 0.082 0.000 0.861 36 D CB -1.230 39.604 40.800 0.056 0.000 0.926 36 D HN 0.239 8.614 8.370 0.093 0.051 0.520 37 A N -0.020 122.886 122.820 0.143 0.000 2.216 37 A HA -0.129 4.225 4.320 0.057 0.000 0.214 37 A C -0.364 177.275 177.584 0.092 0.000 1.160 37 A CA 0.255 52.360 52.037 0.113 0.000 0.725 37 A CB 0.529 19.628 19.000 0.166 0.000 0.784 37 A HN -0.727 7.357 8.150 0.178 0.173 0.472 38 L N -3.962 117.369 121.223 0.180 0.000 1.435 38 L HA -0.432 4.024 4.340 0.193 0.000 0.394 38 L C -1.486 175.486 176.870 0.170 0.000 1.004 38 L CA 0.350 55.289 54.840 0.164 0.000 1.225 38 L CB -0.447 41.649 42.059 0.061 0.000 0.571 38 L HN -0.721 7.559 8.230 0.203 0.071 0.324 39 Y N 2.530 122.873 120.300 0.071 0.000 2.468 39 Y HA 0.248 4.856 4.550 0.097 0.000 0.342 39 Y C -0.743 175.216 175.900 0.099 0.000 1.021 39 Y CA -1.595 56.564 58.100 0.098 0.000 1.079 39 Y CB 4.345 42.879 38.460 0.125 0.000 1.226 39 Y HN 0.356 8.755 8.280 0.368 0.102 0.460 40 E N 2.770 123.086 120.200 0.192 0.000 2.046 40 E HA 0.238 4.794 4.350 0.145 -0.119 0.279 40 E C -1.073 175.661 176.600 0.223 0.000 0.989 40 E CA -0.877 55.623 56.400 0.166 0.000 0.798 40 E CB 0.380 30.141 29.700 0.101 0.000 1.086 40 E HN 0.552 8.989 8.360 0.128 0.000 0.399 41 I N 5.422 126.131 120.570 0.232 0.000 2.638 41 I HA -0.047 4.258 4.170 0.225 0.000 0.286 41 I C -0.745 175.418 176.117 0.075 0.000 1.088 41 I CA -1.832 59.597 61.300 0.216 0.000 1.397 41 I CB -0.237 37.974 38.000 0.352 0.000 1.414 41 I HN 0.180 8.523 8.210 0.222 0.000 0.566 42 E N 4.523 124.625 120.200 -0.164 0.000 2.248 42 E HA 0.656 5.174 4.350 0.001 -0.167 0.267 42 E C -1.473 174.817 176.600 -0.515 0.000 0.877 42 E CA -2.005 54.273 56.400 -0.203 0.000 0.759 42 E CB 3.665 33.296 29.700 -0.115 0.000 1.182 42 E HN -0.048 8.230 8.360 -0.138 0.000 0.418 43 H N 4.019 123.100 119.070 0.018 0.000 2.759 43 H HA 0.724 5.578 4.556 0.254 -0.145 0.354 43 H C -0.837 174.405 175.328 -0.142 0.000 1.074 43 H CA -1.685 54.425 56.048 0.102 0.000 1.226 43 H CB 3.100 33.002 29.762 0.232 0.000 1.648 43 H HN 0.836 9.167 8.280 0.085 0.000 0.529 44 H N 3.157 122.364 119.070 0.229 0.000 2.467 44 H HA 0.337 4.936 4.556 0.071 0.000 0.326 44 H C -1.420 173.913 175.328 0.009 0.000 1.094 44 H CA -0.106 56.018 56.048 0.127 0.000 1.253 44 H CB 1.453 31.317 29.762 0.171 0.000 1.439 44 H HN 0.690 9.177 8.280 0.344 0.000 0.479 45 L N 1.343 122.429 121.223 -0.229 0.000 2.436 45 L HA 0.248 4.086 4.340 -0.836 0.000 0.268 45 L C -2.095 174.220 176.870 -0.925 0.000 0.974 45 L CA -0.370 54.018 54.840 -0.754 0.000 0.826 45 L CB 3.355 44.956 42.059 -0.763 0.000 1.291 45 L HN 0.228 8.268 8.230 -0.316 0.000 0.406 46 F N -0.924 118.830 119.950 -0.327 0.000 2.611 46 F HA 0.805 5.403 4.527 -0.023 -0.084 0.324 46 F C -1.510 174.386 175.800 0.159 0.000 1.061 46 F CA -3.028 54.939 58.000 -0.055 0.000 0.954 46 F CB 3.190 42.178 39.000 -0.020 0.000 1.301 46 F HN -0.385 6.814 8.300 -1.835 0.000 0.482 47 A N -2.352 120.702 122.820 0.389 0.000 2.524 47 A HA 0.483 4.901 4.320 0.164 0.000 0.286 47 A C -1.549 176.108 177.584 0.122 0.000 1.203 47 A CA -1.130 51.041 52.037 0.223 0.000 0.736 47 A CB 3.119 22.252 19.000 0.222 0.000 1.322 47 A HN -0.252 8.167 8.150 0.449 0.000 0.424 48 E N -2.433 117.779 120.200 0.019 0.000 2.490 48 E HA 0.172 4.483 4.350 -0.064 0.000 0.209 48 E C -1.267 175.147 176.600 -0.309 0.000 0.971 48 E CA 0.242 56.590 56.400 -0.087 0.000 0.988 48 E CB 1.206 30.880 29.700 -0.043 0.000 1.029 48 E HN 0.403 8.778 8.360 0.026 0.000 0.496 49 D N 0.208 120.446 120.400 -0.270 0.000 2.349 49 D HA 0.254 4.410 4.640 -0.807 0.000 0.232 49 D C 0.484 176.566 176.300 -0.364 0.000 1.071 49 D CA -0.760 52.976 54.000 -0.440 0.000 0.832 49 D CB 1.447 42.160 40.800 -0.145 0.000 1.086 49 D HN -0.498 7.803 8.370 -0.116 0.000 0.504 50 F N 2.817 122.800 119.950 0.054 0.000 2.120 50 F HA -0.422 4.131 4.527 0.042 0.000 0.300 50 F C 1.367 177.177 175.800 0.017 0.000 1.095 50 F CA 3.145 61.166 58.000 0.036 0.000 1.249 50 F CB -0.527 38.491 39.000 0.030 0.000 0.995 50 F HN 0.600 7.391 8.300 -2.516 0.000 0.480 51 D N -0.729 119.827 120.400 0.259 0.000 2.084 51 D HA -0.269 4.450 4.640 0.132 0.000 0.199 51 D C 1.905 178.257 176.300 0.087 0.000 0.981 51 D CA 2.753 56.843 54.000 0.149 0.000 0.841 51 D CB -0.140 40.748 40.800 0.148 0.000 0.997 51 D HN 0.052 8.627 8.370 0.352 0.006 0.454 52 K N -0.666 119.779 120.400 0.076 0.000 2.173 52 K HA -0.265 4.139 4.320 0.140 0.000 0.207 52 K C 2.161 178.806 176.600 0.075 0.000 1.046 52 K CA 2.406 58.753 56.287 0.101 0.000 0.929 52 K CB -0.550 32.000 32.500 0.083 0.000 0.720 52 K HN -0.134 8.156 8.250 0.067 0.000 0.453 53 L N -1.062 120.165 121.223 0.005 0.000 1.948 53 L HA -0.453 3.819 4.340 -0.113 0.000 0.212 53 L C 1.191 177.904 176.870 -0.263 0.000 1.074 53 L CA 3.829 58.590 54.840 -0.132 0.000 0.753 53 L CB -0.122 41.880 42.059 -0.095 0.000 0.888 53 L HN 0.258 8.386 8.230 0.015 0.110 0.432 54 E N -2.100 118.006 120.200 -0.158 0.000 2.273 54 E HA -0.491 3.720 4.350 -0.232 0.000 0.198 54 E C 2.755 179.306 176.600 -0.083 0.000 1.002 54 E CA 3.305 59.620 56.400 -0.141 0.000 0.828 54 E CB -0.557 29.117 29.700 -0.043 0.000 0.747 54 E HN -0.453 7.864 8.360 -0.071 0.000 0.491 55 K N -0.364 120.030 120.400 -0.010 0.000 1.980 55 K HA -0.251 4.133 4.320 0.106 0.000 0.208 55 K C 1.943 178.544 176.600 0.001 0.000 1.043 55 K CA 3.105 59.457 56.287 0.107 0.000 0.938 55 K CB 0.096 32.749 32.500 0.254 0.000 0.724 55 K HN -0.112 7.987 8.250 0.002 0.152 0.438 56 A N -1.858 120.856 122.820 -0.176 0.000 1.972 56 A HA -0.169 3.221 4.320 -1.550 0.000 0.219 56 A C 2.071 179.409 177.584 -0.409 0.000 1.169 56 A CA 2.808 54.404 52.037 -0.735 0.000 0.635 56 A CB -0.741 17.916 19.000 -0.572 0.000 0.810 56 A HN -0.082 8.058 8.150 -0.017 0.000 0.446 57 A N -1.859 120.752 122.820 -0.348 0.000 1.969 57 A HA -0.201 4.032 4.320 -0.144 0.000 0.218 57 A C 1.980 179.525 177.584 -0.065 0.000 1.169 57 A CA 2.955 54.827 52.037 -0.276 0.000 0.635 57 A CB -0.781 17.892 19.000 -0.544 0.000 0.810 57 A HN 0.438 8.339 8.150 -0.387 0.017 0.445 58 V N -0.560 119.328 119.914 -0.044 0.000 2.270 58 V HA -0.495 3.757 4.120 0.221 0.000 0.245 58 V C 1.953 178.102 176.094 0.092 0.000 1.043 58 V CA 4.379 66.742 62.300 0.105 0.000 1.014 58 V CB -0.454 31.421 31.823 0.087 0.000 0.645 58 V HN -0.335 7.682 8.190 -0.099 0.113 0.447 59 E N -0.509 119.680 120.200 -0.019 0.000 2.033 59 E HA -0.434 3.914 4.350 -0.002 0.000 0.199 59 E C 2.046 178.606 176.600 -0.066 0.000 1.011 59 E CA 3.281 59.653 56.400 -0.047 0.000 0.815 59 E CB -0.436 29.196 29.700 -0.112 0.000 0.755 59 E HN -0.536 7.787 8.360 -0.061 0.000 0.451 60 A N -1.383 121.368 122.820 -0.115 0.000 1.869 60 A HA -0.329 3.878 4.320 -0.188 0.000 0.218 60 A C 1.918 179.569 177.584 0.112 0.000 1.203 60 A CA 3.100 55.080 52.037 -0.095 0.000 0.638 60 A CB -0.907 18.012 19.000 -0.135 0.000 0.831 60 A HN -0.472 7.562 8.150 -0.193 0.000 0.450 61 F N -1.832 118.149 119.950 0.053 0.000 2.250 61 F HA -0.168 4.676 4.527 0.172 -0.214 0.301 61 F C 1.176 177.028 175.800 0.085 0.000 1.077 61 F CA 1.686 59.748 58.000 0.103 0.000 1.348 61 F CB 0.053 39.089 39.000 0.060 0.000 1.040 61 F HN -0.506 7.951 8.300 0.261 0.000 0.509 62 K N -1.263 118.923 120.400 -0.356 0.000 2.057 62 K HA -0.314 3.536 4.320 -0.784 0.000 0.206 62 K C 1.658 178.093 176.600 -0.274 0.000 1.050 62 K CA 2.267 58.286 56.287 -0.447 0.000 0.935 62 K CB -0.275 32.122 32.500 -0.173 0.000 0.715 62 K HN -0.312 7.731 8.250 -0.070 0.164 0.439 63 M N -3.566 115.979 119.600 -0.093 0.000 2.064 63 M HA -0.183 4.279 4.480 -0.030 0.000 0.260 63 M C 1.230 177.530 176.300 -0.001 0.000 1.073 63 M CA 2.527 57.831 55.300 0.007 0.000 1.124 63 M CB 1.376 34.056 32.600 0.134 0.000 1.326 63 M HN -0.451 7.717 8.290 -0.048 0.093 0.410 64 G N -3.598 105.253 108.800 0.085 0.000 3.669 64 G HA2 -0.053 3.860 3.960 -0.078 0.000 0.230 64 G HA3 -0.053 3.830 3.960 -0.127 0.000 0.230 64 G C -1.691 173.123 174.900 -0.143 0.000 2.671 64 G CA -0.112 44.953 45.100 -0.057 0.000 0.975 64 G HN -0.612 7.842 8.290 0.274 0.000 0.448 65 F N -0.357 119.630 119.950 0.061 0.000 2.507 65 F HA 0.229 4.930 4.527 0.092 -0.119 0.325 65 F C -0.498 175.425 175.800 0.206 0.000 1.116 65 F CA -1.575 56.490 58.000 0.109 0.000 0.930 65 F CB 3.479 42.517 39.000 0.063 0.000 1.146 65 F HN -0.800 7.720 8.300 0.367 0.000 0.447 66 E N 4.535 124.909 120.200 0.289 0.000 1.858 66 E HA -0.070 4.428 4.350 0.247 0.000 0.278 66 E C -0.083 176.659 176.600 0.238 0.000 1.172 66 E CA -0.532 56.009 56.400 0.235 0.000 1.127 66 E CB -1.170 28.621 29.700 0.151 0.000 1.084 66 E HN 0.621 8.998 8.360 0.206 0.106 0.455 67 V N 3.809 123.877 119.914 0.256 0.000 2.788 67 V HA -0.258 4.167 4.120 0.279 -0.137 0.307 67 V C -1.042 175.138 176.094 0.144 0.000 1.069 67 V CA 0.921 63.353 62.300 0.220 0.000 1.173 67 V CB 0.829 32.760 31.823 0.180 0.000 0.925 67 V HN 0.163 8.517 8.190 0.322 0.029 0.492 68 L N 7.519 128.853 121.223 0.185 0.000 2.346 68 L HA 0.441 4.835 4.340 0.090 0.000 0.274 68 L C -1.301 175.668 176.870 0.165 0.000 1.007 68 L CA -1.494 53.429 54.840 0.140 0.000 0.818 68 L CB 3.570 45.711 42.059 0.137 0.000 1.284 68 L HN 1.059 9.333 8.230 0.255 0.108 0.424 69 E N 4.301 124.564 120.200 0.107 0.000 2.459 69 E HA -0.210 4.194 4.350 0.091 0.000 0.264 69 E C -0.863 175.839 176.600 0.170 0.000 1.055 69 E CA 0.588 57.052 56.400 0.107 0.000 0.957 69 E CB 1.202 30.940 29.700 0.064 0.000 0.952 69 E HN 0.253 8.657 8.360 0.073 0.000 0.448 70 A N 3.846 126.783 122.820 0.194 0.000 2.247 70 A HA 0.434 5.065 4.320 0.249 -0.162 0.313 70 A C -1.017 176.659 177.584 0.153 0.000 1.109 70 A CA -0.967 51.211 52.037 0.235 0.000 0.890 70 A CB 2.361 21.565 19.000 0.339 0.000 1.239 70 A HN 0.487 8.731 8.150 0.157 0.000 0.506 71 E N -2.111 118.172 120.200 0.140 0.000 2.375 71 E HA 0.197 4.602 4.350 0.092 0.000 0.280 71 E C -1.663 174.986 176.600 0.082 0.000 0.972 71 E CA -0.850 55.607 56.400 0.095 0.000 0.782 71 E CB 2.985 32.728 29.700 0.073 0.000 1.229 71 E HN 0.215 8.670 8.360 0.158 0.000 0.439 72 E N 4.433 124.675 120.200 0.070 0.000 3.025 72 E HA -0.243 4.263 4.350 0.074 -0.112 0.248 72 E C -0.384 176.234 176.600 0.030 0.000 0.938 72 E CA 1.641 58.076 56.400 0.057 0.000 0.958 72 E CB -0.324 29.403 29.700 0.046 0.000 0.898 72 E HN 0.349 8.750 8.360 0.069 0.000 0.537 73 T N 4.954 119.519 114.554 0.018 0.000 2.927 73 T HA 0.270 4.597 4.350 -0.039 0.000 0.286 73 T C -1.532 173.139 174.700 -0.049 0.000 1.040 73 T CA -1.575 60.503 62.100 -0.036 0.000 1.010 73 T CB 2.251 71.071 68.868 -0.080 0.000 1.177 73 T HN 0.754 8.906 8.240 0.037 0.111 0.546 74 E N 0.649 120.798 120.200 -0.085 0.000 2.274 74 E HA 0.150 4.469 4.350 -0.051 0.000 0.269 74 E C -2.090 174.445 176.600 -0.110 0.000 0.891 74 E CA -0.764 55.592 56.400 -0.072 0.000 0.784 74 E CB 2.530 32.199 29.700 -0.050 0.000 1.225 74 E HN 0.038 8.330 8.360 -0.113 0.000 0.412 75 D N 6.160 126.501 120.400 -0.098 0.000 3.010 75 D HA 0.087 4.643 4.640 -0.140 0.000 0.347 75 D C -1.175 175.091 176.300 -0.057 0.000 1.340 75 D CA -0.408 53.525 54.000 -0.111 0.000 0.858 75 D CB 0.093 40.812 40.800 -0.135 0.000 1.111 75 D HN -0.025 8.304 8.370 -0.069 0.000 0.482 76 E N -3.234 116.938 120.200 -0.047 0.000 2.609 76 E HA -0.340 3.997 4.350 -0.022 0.000 0.253 76 E C -1.198 175.397 176.600 -0.010 0.000 1.237 76 E CA 1.110 57.495 56.400 -0.025 0.000 0.720 76 E CB -0.941 28.744 29.700 -0.025 0.000 1.300 76 E HN 0.225 8.842 8.360 -0.055 -0.291 0.420 77 D N -6.739 113.656 120.400 -0.008 0.000 2.412 77 D HA 0.051 4.698 4.640 0.012 0.000 0.326 77 D C -0.091 176.217 176.300 0.013 0.000 1.209 77 D CA 1.056 55.062 54.000 0.010 0.000 0.876 77 D CB 0.856 41.669 40.800 0.023 0.000 1.344 77 D HN -0.056 8.233 8.370 -0.019 0.070 0.503 78 G N -1.464 107.338 108.800 0.003 0.000 2.775 78 G HA2 0.027 4.000 3.960 0.021 0.000 0.198 78 G HA3 0.027 3.995 3.960 0.013 0.000 0.198 78 G C -0.090 174.817 174.900 0.010 0.000 1.121 78 G CA 0.030 45.137 45.100 0.012 0.000 0.686 78 G HN -0.240 8.044 8.290 -0.010 0.000 0.782 79 N N -3.881 114.817 118.700 -0.003 0.000 2.929 79 N HA -0.427 4.307 4.740 -0.010 0.000 0.234 79 N C -1.569 173.947 175.510 0.011 0.000 0.908 79 N CA 1.588 54.638 53.050 -0.000 0.000 0.993 79 N CB -0.058 38.433 38.487 0.006 0.000 1.075 79 N HN -0.132 8.239 8.380 -0.016 0.000 0.603 80 K N -2.422 117.991 120.400 0.021 0.000 2.889 80 K HA 0.116 4.510 4.320 0.037 -0.052 0.252 80 K C -2.297 174.338 176.600 0.058 0.000 1.308 80 K CA -0.328 55.984 56.287 0.042 0.000 0.952 80 K CB 0.246 32.779 32.500 0.054 0.000 1.341 80 K HN -0.460 7.649 8.250 0.018 0.152 0.548 81 L N -2.336 118.916 121.223 0.049 0.000 2.309 81 L HA 0.539 4.925 4.340 0.077 0.000 0.261 81 L C -2.503 174.431 176.870 0.105 0.000 1.021 81 L CA -1.900 52.983 54.840 0.071 0.000 0.823 81 L CB 2.355 44.448 42.059 0.057 0.000 1.366 81 L HN 0.241 8.380 8.230 0.028 0.108 0.423 82 L N -1.398 119.918 121.223 0.155 0.000 2.289 82 L HA 0.308 4.760 4.340 0.186 0.000 0.285 82 L C -1.187 175.870 176.870 0.311 0.000 1.049 82 L CA -0.143 54.829 54.840 0.220 0.000 0.804 82 L CB 1.301 43.503 42.059 0.237 0.000 1.195 82 L HN 0.202 8.517 8.230 0.142 0.000 0.428 83 C N 4.056 123.530 119.300 0.290 0.000 2.407 83 C HA 0.416 5.204 4.460 0.351 -0.117 0.328 83 C C -1.408 173.765 174.990 0.304 0.000 1.137 83 C CA -2.633 56.555 59.018 0.284 0.000 1.390 83 C CB 1.037 28.836 27.740 0.098 0.000 1.989 83 C HN 0.527 8.897 8.230 0.234 0.000 0.432 84 F N 5.880 125.954 119.950 0.208 0.000 2.411 84 F HA 0.423 5.030 4.527 0.134 0.000 0.324 84 F C -2.055 173.851 175.800 0.176 0.000 1.086 84 F CA -3.675 54.417 58.000 0.153 0.000 1.028 84 F CB 1.784 40.846 39.000 0.104 0.000 1.284 84 F HN 0.400 8.661 8.300 -0.065 0.000 0.501 85 D N -1.721 118.807 120.400 0.213 0.000 2.527 85 D HA 0.657 5.413 4.640 -0.037 -0.138 0.233 85 D C -1.761 174.638 176.300 0.165 0.000 1.063 85 D CA -0.903 53.141 54.000 0.073 0.000 0.880 85 D CB 4.380 45.197 40.800 0.030 0.000 1.457 85 D HN -0.237 8.312 8.370 0.298 0.000 0.475 86 A N -0.712 122.208 122.820 0.167 0.000 2.386 86 A HA 0.667 5.336 4.320 0.293 -0.172 0.311 86 A C -1.917 175.903 177.584 0.394 0.000 1.068 86 A CA -1.333 50.887 52.037 0.304 0.000 0.743 86 A CB 3.258 22.433 19.000 0.293 0.000 1.258 86 A HN 0.837 8.939 8.150 0.094 0.105 0.429 87 T N 0.032 114.806 114.554 0.366 0.000 2.930 87 T HA 0.994 5.771 4.350 0.350 -0.217 0.290 87 T C -1.082 173.762 174.700 0.241 0.000 1.052 87 T CA -2.551 59.732 62.100 0.305 0.000 1.017 87 T CB 3.064 72.039 68.868 0.178 0.000 1.137 87 T HN -0.306 8.079 8.240 0.336 0.056 0.511 88 M N 1.632 121.333 119.600 0.168 0.000 2.265 88 M HA 0.344 4.742 4.480 -0.137 0.000 0.262 88 M C -2.720 173.596 176.300 0.026 0.000 1.026 88 M CA 0.647 55.922 55.300 -0.042 0.000 0.987 88 M CB 3.989 36.438 32.600 -0.251 0.000 1.937 88 M HN 0.044 8.462 8.290 0.214 0.000 0.481 89 Q N 6.088 125.884 119.800 -0.007 0.000 2.297 89 Q HA 0.113 4.617 4.340 0.067 -0.124 0.267 89 Q C -0.358 175.659 176.000 0.030 0.000 1.006 89 Q CA 0.509 56.330 55.803 0.029 0.000 0.896 89 Q CB 0.181 28.925 28.738 0.010 0.000 1.186 89 Q HN 0.367 8.610 8.270 -0.044 0.000 0.392 90 S N 2.319 118.068 115.700 0.082 0.000 2.578 90 S HA 0.221 4.719 4.470 0.047 0.000 0.272 90 S C -2.095 172.581 174.600 0.126 0.000 1.145 90 S CA -1.245 57.002 58.200 0.077 0.000 0.835 90 S CB 2.398 65.637 63.200 0.065 0.000 1.104 90 S HN 0.767 9.151 8.310 0.122 0.000 0.458 91 A N 1.620 124.498 122.820 0.097 0.000 2.387 91 A HA -0.048 4.369 4.320 0.161 0.000 0.251 91 A C -0.627 177.014 177.584 0.094 0.000 1.113 91 A CA 0.235 52.339 52.037 0.112 0.000 0.794 91 A CB 0.612 19.652 19.000 0.066 0.000 1.069 91 A HN 0.305 8.495 8.150 0.066 0.000 0.506 92 L N -0.496 120.746 121.223 0.031 0.000 2.282 92 L HA 0.033 4.329 4.340 -0.074 0.000 0.287 92 L C -1.237 175.599 176.870 -0.056 0.000 1.075 92 L CA 0.095 54.872 54.840 -0.105 0.000 0.839 92 L CB -0.332 41.496 42.059 -0.386 0.000 1.219 92 L HN 0.326 8.588 8.230 0.053 0.000 0.434 93 D N 5.707 126.095 120.400 -0.020 0.000 2.947 93 D HA 0.246 4.870 4.640 -0.028 0.000 0.224 93 D C -0.717 175.569 176.300 -0.024 0.000 1.230 93 D CA -0.511 53.477 54.000 -0.019 0.000 0.871 93 D CB 3.430 44.225 40.800 -0.008 0.000 1.671 93 D HN -0.509 7.863 8.370 0.003 0.000 0.507 94 A N 4.360 127.161 122.820 -0.031 0.000 1.930 94 A HA -0.261 4.018 4.320 -0.068 0.000 0.217 94 A C 1.331 178.877 177.584 -0.064 0.000 1.175 94 A CA 3.268 55.274 52.037 -0.052 0.000 0.627 94 A CB -0.071 18.906 19.000 -0.038 0.000 0.815 94 A HN 0.515 8.649 8.150 -0.027 0.000 0.443 95 K N -1.881 118.493 120.400 -0.043 0.000 2.026 95 K HA -0.287 4.004 4.320 -0.048 0.000 0.208 95 K C 2.708 179.284 176.600 -0.041 0.000 1.048 95 K CA 2.782 59.044 56.287 -0.041 0.000 0.929 95 K CB -0.806 31.678 32.500 -0.027 0.000 0.713 95 K HN 0.182 8.413 8.250 -0.033 0.000 0.439 96 L N -0.320 120.886 121.223 -0.027 0.000 1.961 96 L HA -0.285 4.048 4.340 -0.011 0.000 0.210 96 L C 1.728 178.586 176.870 -0.020 0.000 1.072 96 L CA 2.986 57.819 54.840 -0.013 0.000 0.749 96 L CB -0.219 41.845 42.059 0.008 0.000 0.889 96 L HN -0.472 7.745 8.230 -0.022 0.000 0.432 97 I N -1.138 119.413 120.570 -0.032 0.000 2.185 97 I HA -0.608 3.578 4.170 0.027 0.000 0.246 97 I C 2.018 178.036 176.117 -0.165 0.000 1.088 97 I CA 4.025 65.276 61.300 -0.081 0.000 1.347 97 I CB -0.388 37.498 38.000 -0.191 0.000 1.041 97 I HN -0.098 8.098 8.210 -0.023 0.000 0.415 98 D N -1.797 118.502 120.400 -0.167 0.000 2.178 98 D HA -0.285 4.217 4.640 -0.229 0.000 0.201 98 D C 2.606 178.838 176.300 -0.113 0.000 0.980 98 D CA 3.226 57.127 54.000 -0.165 0.000 0.842 98 D CB -0.939 39.788 40.800 -0.122 0.000 0.948 98 D HN 0.029 8.204 8.370 -0.136 0.112 0.472 99 E N 0.456 120.612 120.200 -0.072 0.000 2.028 99 E HA -0.204 4.265 4.350 -0.060 -0.155 0.191 99 E C 2.591 179.161 176.600 -0.051 0.000 0.988 99 E CA 2.750 59.119 56.400 -0.051 0.000 0.799 99 E CB -0.194 29.492 29.700 -0.022 0.000 0.755 99 E HN -0.026 8.160 8.360 -0.062 0.137 0.447 100 Q N -1.146 118.651 119.800 -0.004 0.000 2.152 100 Q HA -0.355 4.047 4.340 0.104 0.000 0.206 100 Q C 2.663 178.562 176.000 -0.169 0.000 0.985 100 Q CA 3.304 59.122 55.803 0.024 0.000 0.863 100 Q CB -0.083 28.757 28.738 0.169 0.000 0.904 100 Q HN -0.296 7.981 8.270 0.012 0.000 0.422 101 V N -2.248 117.567 119.914 -0.166 0.000 2.548 101 V HA -0.336 3.485 4.120 -0.498 0.000 0.249 101 V C 2.015 177.908 176.094 -0.336 0.000 1.055 101 V CA 3.298 65.411 62.300 -0.312 0.000 1.065 101 V CB -0.583 31.128 31.823 -0.188 0.000 0.681 101 V HN -0.345 7.677 8.190 -0.112 0.101 0.462 102 E N 0.590 120.667 120.200 -0.204 0.000 2.072 102 E HA -0.340 3.921 4.350 -0.149 0.000 0.191 102 E C 2.457 178.949 176.600 -0.180 0.000 0.985 102 E CA 3.475 59.780 56.400 -0.159 0.000 0.801 102 E CB -0.206 29.434 29.700 -0.099 0.000 0.750 102 E HN -0.302 7.834 8.360 -0.159 0.128 0.452 103 K N -0.444 119.845 120.400 -0.185 0.000 2.031 103 K HA -0.228 4.009 4.320 -0.137 0.000 0.205 103 K C 2.647 179.064 176.600 -0.305 0.000 1.049 103 K CA 3.514 59.687 56.287 -0.190 0.000 0.939 103 K CB 0.091 32.509 32.500 -0.136 0.000 0.717 103 K HN -0.077 8.075 8.250 -0.164 0.000 0.438 104 L N -1.240 119.707 121.223 -0.459 0.000 2.131 104 L HA -0.319 3.704 4.340 -0.529 0.000 0.210 104 L C 2.333 178.913 176.870 -0.483 0.000 1.092 104 L CA 2.912 57.410 54.840 -0.569 0.000 0.759 104 L CB -0.206 41.392 42.059 -0.768 0.000 0.903 104 L HN -0.143 7.813 8.230 -0.456 0.000 0.435 105 V N 0.497 120.115 119.914 -0.493 0.000 2.255 105 V HA -0.618 3.353 4.120 -0.248 0.000 0.243 105 V C 1.462 177.476 176.094 -0.134 0.000 1.038 105 V CA 4.941 67.068 62.300 -0.289 0.000 1.008 105 V CB -0.105 31.591 31.823 -0.213 0.000 0.645 105 V HN 0.206 7.971 8.190 -0.513 0.117 0.449 106 N N -0.156 118.471 118.700 -0.122 0.000 2.104 106 N HA -0.369 4.353 4.740 -0.030 0.000 0.190 106 N C 2.467 177.960 175.510 -0.029 0.000 1.024 106 N CA 3.351 56.367 53.050 -0.057 0.000 0.853 106 N CB -0.391 38.063 38.487 -0.055 0.000 1.008 106 N HN -0.287 8.000 8.380 -0.155 0.000 0.424 107 L N -0.591 120.587 121.223 -0.074 0.000 2.056 107 L HA -0.244 4.141 4.340 0.075 0.000 0.207 107 L C 1.122 177.999 176.870 0.011 0.000 1.078 107 L CA 2.992 57.814 54.840 -0.031 0.000 0.749 107 L CB -0.209 41.748 42.059 -0.169 0.000 0.901 107 L HN 0.021 8.164 8.230 -0.139 0.004 0.433 108 A N -0.958 121.825 122.820 -0.061 0.000 1.865 108 A HA -0.372 3.936 4.320 -0.019 0.000 0.217 108 A C 2.455 180.086 177.584 0.079 0.000 1.191 108 A CA 3.228 55.261 52.037 -0.007 0.000 0.623 108 A CB -1.049 17.937 19.000 -0.023 0.000 0.826 108 A HN 0.072 7.959 8.150 -0.127 0.186 0.444 109 E N -3.669 116.566 120.200 0.058 0.000 2.268 109 E HA -0.228 4.163 4.350 0.069 0.000 0.195 109 E C 1.701 178.354 176.600 0.089 0.000 0.995 109 E CA 1.750 58.191 56.400 0.067 0.000 0.836 109 E CB -0.319 29.407 29.700 0.044 0.000 0.763 109 E HN -0.198 8.177 8.360 0.024 0.000 0.491 110 K N -2.585 117.894 120.400 0.133 0.000 2.217 110 K HA -0.163 4.191 4.320 0.057 0.000 0.202 110 K C 0.732 177.422 176.600 0.150 0.000 1.051 110 K CA 2.156 58.527 56.287 0.141 0.000 0.952 110 K CB 0.242 32.860 32.500 0.198 0.000 0.736 110 K HN -0.423 7.747 8.250 0.128 0.157 0.453 111 F N -2.263 117.680 119.950 -0.012 0.000 2.304 111 F HA 0.044 4.568 4.527 -0.006 0.000 0.267 111 F C 0.497 176.297 175.800 0.001 0.000 1.062 111 F CA 1.977 59.974 58.000 -0.004 0.000 1.112 111 F CB 1.533 40.534 39.000 0.002 0.000 1.118 111 F HN -0.639 7.791 8.300 0.444 0.136 0.575 112 D N -4.605 115.936 120.400 0.235 0.000 4.386 112 D HA 0.112 4.804 4.640 0.087 0.000 0.140 112 D C -1.739 174.623 176.300 0.104 0.000 0.722 112 D CA 0.407 54.479 54.000 0.119 0.000 0.660 112 D CB 0.384 41.236 40.800 0.087 0.000 1.649 112 D HN -0.421 8.122 8.370 0.289 0.000 0.401 113 I N -6.281 114.348 120.570 0.098 0.000 3.237 113 I HA 0.456 4.655 4.170 0.048 0.000 0.308 113 I C -2.103 173.994 176.117 -0.032 0.000 1.093 113 I CA -2.364 58.958 61.300 0.037 0.000 1.001 113 I CB 2.903 40.934 38.000 0.051 0.000 1.245 113 I HN -0.598 7.683 8.210 0.118 0.000 0.485 114 I N 1.697 122.160 120.570 -0.178 0.000 2.411 114 I HA 0.313 4.453 4.170 -0.050 0.000 0.284 114 I C -2.426 173.432 176.117 -0.432 0.000 1.012 114 I CA -1.867 59.319 61.300 -0.189 0.000 1.119 114 I CB 2.056 40.011 38.000 -0.075 0.000 1.261 114 I HN -0.365 7.671 8.210 -0.290 0.000 0.448 115 Y N 10.680 130.798 120.300 -0.303 0.000 2.404 115 Y HA 0.119 4.398 4.550 -0.452 0.000 0.344 115 Y C -1.200 174.635 175.900 -0.107 0.000 0.995 115 Y CA -0.442 57.492 58.100 -0.275 0.000 1.201 115 Y CB 0.639 39.003 38.460 -0.160 0.000 1.151 115 Y HN 0.336 8.649 8.280 0.054 0.000 0.517 116 D N 6.214 126.188 120.400 -0.711 0.000 2.934 116 D HA 0.152 4.345 4.640 -0.744 0.000 0.249 116 D C -1.885 174.277 176.300 -0.230 0.000 1.293 116 D CA 0.395 54.097 54.000 -0.496 0.000 0.812 116 D CB 1.443 42.164 40.800 -0.133 0.000 1.439 116 D HN 0.120 8.180 8.370 -0.517 0.000 0.555 117 G N 1.213 109.833 108.800 -0.300 0.000 2.312 117 G HA2 -0.053 3.912 3.960 0.007 0.000 0.279 117 G HA3 -0.053 3.977 3.960 0.117 0.000 0.279 117 G C -2.810 172.263 174.900 0.288 0.000 2.698 117 G CA 0.344 45.474 45.100 0.050 0.000 0.764 117 G HN -0.236 7.604 8.290 -0.750 0.000 0.465 118 W N 2.849 124.191 121.300 0.070 0.000 2.656 118 W HA 1.027 5.894 4.660 0.080 -0.159 0.327 118 W C -1.958 174.582 176.519 0.036 0.000 1.041 118 W CA -2.763 54.638 57.345 0.094 0.000 1.229 118 W CB 2.605 32.174 29.460 0.181 0.000 1.397 118 W HN -0.150 8.183 8.180 0.256 0.000 0.479 119 G N 1.821 110.333 108.800 -0.479 0.000 2.660 119 G HA2 0.274 3.451 3.960 -1.305 0.000 0.294 119 G HA3 0.274 3.954 3.960 -0.467 0.000 0.294 119 G C -3.424 171.165 174.900 -0.519 0.000 1.369 119 G CA -0.195 44.445 45.100 -0.767 0.000 0.912 119 G HN -0.116 8.073 8.290 -0.168 0.000 0.479 120 T N 1.030 115.304 114.554 -0.466 0.000 2.841 120 T HA 0.382 4.752 4.350 0.033 0.000 0.285 120 T C -0.444 174.274 174.700 0.030 0.000 0.991 120 T CA -1.841 60.216 62.100 -0.072 0.000 0.966 120 T CB 1.426 70.334 68.868 0.066 0.000 0.962 120 T HN -0.128 7.770 8.240 -0.569 0.000 0.438 121 Y N 9.159 129.516 120.300 0.095 0.000 2.394 121 Y HA -0.186 4.404 4.550 0.066 0.000 0.351 121 Y C -0.837 175.199 175.900 0.226 0.000 1.272 121 Y CA 1.036 59.191 58.100 0.092 0.000 1.508 121 Y CB 0.923 39.391 38.460 0.013 0.000 1.369 121 Y HN 0.377 8.832 8.280 0.291 0.000 0.639 122 Y N 1.660 122.145 120.300 0.309 0.000 2.594 122 Y HA 0.169 4.904 4.550 0.309 0.000 0.338 122 Y C -1.567 174.377 175.900 0.074 0.000 1.019 122 Y CA -1.869 56.355 58.100 0.206 0.000 1.306 122 Y CB 0.144 38.708 38.460 0.173 0.000 1.094 122 Y HN 0.208 8.848 8.280 0.601 0.000 0.534 123 E N 7.029 127.076 120.200 -0.255 0.000 2.373 123 E HA 0.030 4.137 4.350 -0.405 0.000 0.267 123 E C -0.485 175.781 176.600 -0.558 0.000 1.032 123 E CA -0.072 56.077 56.400 -0.419 0.000 0.889 123 E CB 0.613 30.113 29.700 -0.333 0.000 0.984 123 E HN 0.126 8.344 8.360 -0.237 0.000 0.425 124 G N 0.941 109.430 108.800 -0.518 0.000 2.857 124 G HA2 -0.193 3.643 3.960 -0.207 0.000 0.166 124 G HA3 -0.193 3.635 3.960 -0.221 0.000 0.166 124 G C -1.701 172.946 174.900 -0.421 0.000 1.060 124 G CA -0.321 44.565 45.100 -0.357 0.000 0.976 124 G HN 0.267 8.299 8.290 -0.430 0.000 0.549 125 L N 0.765 121.795 121.223 -0.322 0.000 2.289 125 L HA 0.241 4.479 4.340 -0.169 0.000 0.285 125 L C 0.205 176.969 176.870 -0.177 0.000 1.049 125 L CA -0.462 54.255 54.840 -0.205 0.000 0.804 125 L CB 0.761 42.726 42.059 -0.156 0.000 1.195 125 L HN -0.172 7.888 8.230 -0.283 0.000 0.428 126 E N 2.825 122.931 120.200 -0.157 0.000 2.110 126 E HA -0.040 4.020 4.350 -0.485 0.000 0.220 126 E C 0.008 176.216 176.600 -0.652 0.000 0.893 126 E CA 0.441 56.597 56.400 -0.407 0.000 1.027 126 E CB 0.841 30.438 29.700 -0.172 0.000 1.017 126 E HN 0.326 8.654 8.360 -0.054 0.000 0.522 127 H N -1.465 117.656 119.070 0.085 0.000 2.821 127 H HA 0.385 5.024 4.556 0.138 0.000 0.373 127 H C -0.816 174.605 175.328 0.155 0.000 1.165 127 H CA -0.463 55.659 56.048 0.123 0.000 1.154 127 H CB 1.509 31.332 29.762 0.102 0.000 1.765 127 H HN 0.027 8.305 8.280 -0.004 0.000 0.549 128 H N 1.074 120.293 119.070 0.249 0.000 4.419 128 H HA 0.142 4.758 4.556 0.100 0.000 0.194 128 H C -0.196 175.312 175.328 0.300 0.000 1.467 128 H CA -0.255 55.875 56.048 0.137 0.000 1.118 128 H CB 1.615 31.293 29.762 -0.140 0.000 1.182 128 H HN 0.145 8.709 8.280 0.474 0.000 0.527 129 H N -0.874 118.430 119.070 0.389 0.000 2.411 129 H HA -0.146 4.508 4.556 0.165 0.000 0.386 129 H C -0.064 175.440 175.328 0.293 0.000 2.052 129 H CA 0.256 56.464 56.048 0.267 0.000 1.421 129 H CB 0.277 30.204 29.762 0.274 0.000 1.571 129 H HN -0.162 8.233 8.280 0.193 0.000 0.537 130 H N 0.795 119.982 119.070 0.195 0.000 3.389 130 H HA -0.431 4.166 4.556 0.069 0.000 0.278 130 H C -1.002 174.468 175.328 0.237 0.000 0.746 130 H CA -0.125 55.987 56.048 0.107 0.000 0.842 130 H CB -0.256 29.498 29.762 -0.014 0.000 1.442 130 H HN 0.113 8.591 8.280 0.331 0.000 0.303 131 H N 1.037 120.184 119.070 0.128 0.000 3.418 131 H HA -0.147 4.468 4.556 0.098 0.000 0.315 131 H C -1.630 173.776 175.328 0.129 0.000 0.904 131 H CA 0.342 56.403 56.048 0.021 0.000 0.965 131 H CB 0.005 29.610 29.762 -0.263 0.000 1.519 131 H HN 0.204 8.728 8.280 0.406 0.000 0.341 132 H N 0.000 118.996 119.070 -0.123 0.000 2.539 132 H HA 0.000 4.539 4.556 -0.028 0.000 0.296 132 H CA 0.000 56.001 56.048 -0.079 0.000 1.023 132 H CB 0.000 29.736 29.762 -0.044 0.000 1.292 132 H HN 0.000 8.524 8.280 0.406 0.000 0.496