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 1ivm_20_A DATA FIRST_RESID 1 DATA SEQUENCE KVYERcEFAR TLKRNGMAGY YGVSLADWVc LAQHESNYNT RATNYNRGDQ DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PRAVNAcGIN cSALLQDDIT AAIQcAKRVV DATA SEQUENCE RDPQGIRAWV AWRAHcQNRD LSQYIRNcGV 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 K HA 0.000 4.397 4.320 0.128 0.000 0.191 1 K C 0.000 176.718 176.600 0.196 0.000 0.988 1 K CA 0.000 56.384 56.287 0.161 0.000 0.838 1 K CB 0.000 32.554 32.500 0.090 0.000 1.064 2 V N -0.134 119.860 119.914 0.134 0.000 2.588 2 V HA 0.345 4.705 4.120 0.229 -0.103 0.304 2 V C -1.647 174.402 176.094 -0.075 0.000 1.042 2 V CA -1.289 61.070 62.300 0.098 0.000 0.877 2 V CB 2.968 34.794 31.823 0.003 0.000 0.996 2 V HN -0.040 8.156 8.190 0.009 0.000 0.425 3 Y N 4.902 125.294 120.300 0.153 0.000 2.299 3 Y HA 0.144 4.947 4.550 0.082 -0.203 0.318 3 Y C -1.991 174.186 175.900 0.462 0.000 1.205 3 Y CA -0.822 57.361 58.100 0.139 0.000 1.106 3 Y CB 3.419 41.709 38.460 -0.283 0.000 1.246 3 Y HN 0.861 9.227 8.280 0.438 0.176 0.415 4 E N 3.325 123.820 120.200 0.491 0.000 2.267 4 E HA 0.274 5.010 4.350 0.644 0.000 0.258 4 E C 0.566 177.414 176.600 0.413 0.000 1.074 4 E CA -2.254 54.459 56.400 0.522 0.000 0.915 4 E CB 2.964 32.914 29.700 0.416 0.000 1.186 4 E HN -0.084 8.453 8.360 0.295 0.000 0.439 5 R N -0.628 120.037 120.500 0.275 0.000 2.191 5 R HA -0.420 4.014 4.340 0.157 0.000 0.248 5 R C 1.230 177.664 176.300 0.224 0.000 1.127 5 R CA 3.305 59.534 56.100 0.215 0.000 0.943 5 R CB -1.925 28.487 30.300 0.186 0.000 0.891 5 R HN 0.555 9.000 8.270 0.291 0.000 0.439 6 c N 0.533 119.228 118.600 0.158 0.000 2.550 6 c HA -0.362 4.268 4.570 0.100 0.000 0.287 6 c C 2.083 176.274 174.090 0.170 0.000 1.210 6 c CA 3.837 60.239 56.329 0.122 0.000 1.776 6 c CB -1.793 40.758 42.510 0.068 0.000 2.032 6 c HN 0.365 8.671 8.230 0.127 0.000 0.439 7 E N 0.494 120.795 120.200 0.169 0.000 2.110 7 E HA -0.513 3.901 4.350 0.108 0.000 0.225 7 E C 2.094 178.855 176.600 0.268 0.000 1.063 7 E CA 3.293 59.800 56.400 0.178 0.000 0.906 7 E CB -0.448 29.323 29.700 0.117 0.000 0.795 7 E HN -0.108 8.337 8.360 0.141 0.000 0.479 8 F N -1.033 119.058 119.950 0.235 0.000 2.063 8 F HA -0.521 4.077 4.527 0.118 0.000 0.298 8 F C 1.745 177.577 175.800 0.053 0.000 1.105 8 F CA 3.687 61.767 58.000 0.134 0.000 1.215 8 F CB -0.349 38.709 39.000 0.097 0.000 0.972 8 F HN 0.319 8.852 8.300 0.557 0.102 0.483 9 A N -1.700 121.295 122.820 0.291 0.000 1.873 9 A HA -0.531 3.890 4.320 0.168 0.000 0.218 9 A C 1.711 179.360 177.584 0.109 0.000 1.193 9 A CA 3.540 55.681 52.037 0.172 0.000 0.629 9 A CB -0.921 18.167 19.000 0.147 0.000 0.826 9 A HN 0.682 8.847 8.150 0.316 0.174 0.447 10 R N -1.586 118.977 120.500 0.104 0.000 2.097 10 R HA -0.407 3.967 4.340 0.056 0.000 0.236 10 R C 2.734 179.058 176.300 0.040 0.000 1.135 10 R CA 3.595 59.735 56.100 0.066 0.000 0.934 10 R CB -0.103 30.235 30.300 0.064 0.000 0.846 10 R HN 0.328 8.509 8.270 0.126 0.165 0.431 11 T N 2.280 116.858 114.554 0.040 0.000 2.635 11 T HA -0.394 3.948 4.350 -0.013 0.000 0.267 11 T C 2.043 176.698 174.700 -0.075 0.000 1.040 11 T CA 5.065 67.149 62.100 -0.027 0.000 1.156 11 T CB -0.101 68.717 68.868 -0.082 0.000 0.863 11 T HN 0.250 8.429 8.240 0.082 0.110 0.430 12 L N 1.138 122.316 121.223 -0.075 0.000 1.997 12 L HA -0.459 3.748 4.340 -0.221 0.000 0.216 12 L C 1.616 178.440 176.870 -0.077 0.000 1.074 12 L CA 4.157 58.919 54.840 -0.130 0.000 0.763 12 L CB -0.152 41.837 42.059 -0.118 0.000 0.890 12 L HN 0.679 8.776 8.230 -0.024 0.120 0.434 13 K N -2.513 117.881 120.400 -0.010 0.000 2.211 13 K HA -0.342 3.997 4.320 0.031 0.000 0.203 13 K C 2.731 179.334 176.600 0.005 0.000 1.050 13 K CA 2.931 59.228 56.287 0.018 0.000 0.945 13 K CB -0.102 32.423 32.500 0.042 0.000 0.732 13 K HN 0.154 8.306 8.250 0.013 0.106 0.451 14 R N -2.289 118.205 120.500 -0.010 0.000 2.148 14 R HA -0.189 4.150 4.340 -0.001 0.000 0.223 14 R C 1.864 178.146 176.300 -0.031 0.000 1.088 14 R CA 2.335 58.427 56.100 -0.014 0.000 0.985 14 R CB -0.066 30.226 30.300 -0.013 0.000 0.880 14 R HN 0.160 8.175 8.270 -0.014 0.247 0.451 15 N N -3.708 114.956 118.700 -0.060 0.000 2.336 15 N HA -0.043 4.657 4.740 -0.067 0.000 0.177 15 N C 0.292 175.775 175.510 -0.045 0.000 1.018 15 N CA 1.178 54.181 53.050 -0.079 0.000 0.878 15 N CB 2.213 40.611 38.487 -0.148 0.000 0.997 15 N HN 0.065 8.162 8.380 -0.073 0.238 0.433 16 G N -2.438 106.345 108.800 -0.028 0.000 2.468 16 G HA2 -0.258 3.740 3.960 0.063 0.000 0.143 16 G HA3 -0.258 3.737 3.960 0.057 0.000 0.143 16 G C -1.408 173.538 174.900 0.076 0.000 1.065 16 G CA -0.181 44.944 45.100 0.042 0.000 0.776 16 G HN 0.299 8.447 8.290 -0.044 0.115 0.486 17 M N -1.765 117.829 119.600 -0.010 0.000 2.363 17 M HA 0.169 4.710 4.480 0.100 0.000 0.243 17 M C -1.731 174.640 176.300 0.117 0.000 1.364 17 M CA -0.562 54.696 55.300 -0.070 0.000 1.104 17 M CB 2.585 34.867 32.600 -0.530 0.000 1.570 17 M HN 0.067 8.215 8.290 -0.049 0.112 0.564 18 A N -0.220 122.635 122.820 0.058 0.000 2.524 18 A HA -0.147 4.370 4.320 0.328 0.000 0.271 18 A C 0.370 178.121 177.584 0.278 0.000 1.097 18 A CA 1.815 53.974 52.037 0.203 0.000 0.791 18 A CB -0.940 18.129 19.000 0.115 0.000 1.028 18 A HN -0.796 7.216 8.150 -0.023 0.125 0.518 19 G N 2.735 111.771 108.800 0.394 0.000 2.171 19 G HA2 -0.299 3.881 3.960 0.248 0.000 0.238 19 G HA3 -0.299 3.779 3.960 0.196 0.000 0.238 19 G C -0.808 174.295 174.900 0.339 0.000 1.039 19 G CA 0.059 45.331 45.100 0.287 0.000 0.759 19 G HN -0.041 8.642 8.290 0.572 -0.049 0.501 20 Y N -1.740 118.769 120.300 0.347 0.000 2.151 20 Y HA -0.370 4.350 4.550 0.283 0.000 0.367 20 Y C 0.145 176.221 175.900 0.292 0.000 1.247 20 Y CA 0.692 58.999 58.100 0.346 0.000 1.655 20 Y CB 0.876 39.639 38.460 0.505 0.000 1.401 20 Y HN -0.483 8.271 8.280 0.791 0.000 0.725 21 Y N -1.232 118.792 120.300 -0.460 0.000 2.108 21 Y HA -0.422 3.983 4.550 -0.242 0.000 0.274 21 Y C 1.041 176.919 175.900 -0.038 0.000 1.229 21 Y CA 2.752 60.678 58.100 -0.291 0.000 1.129 21 Y CB 0.072 38.281 38.460 -0.419 0.000 0.946 21 Y HN 0.184 7.746 8.280 -1.196 0.000 0.509 22 G N -3.525 105.425 108.800 0.249 0.000 2.682 22 G HA2 -0.005 4.027 3.960 0.120 0.000 0.200 22 G HA3 -0.005 4.056 3.960 0.168 0.000 0.200 22 G C -1.351 173.669 174.900 0.200 0.000 1.179 22 G CA 0.200 45.409 45.100 0.182 0.000 0.718 22 G HN -0.494 8.024 8.290 0.372 -0.005 0.685 23 V N 2.261 122.316 119.914 0.234 0.000 2.678 23 V HA -0.334 3.938 4.120 0.253 0.000 0.304 23 V C -0.515 175.618 176.094 0.065 0.000 1.086 23 V CA 0.793 63.141 62.300 0.080 0.000 1.246 23 V CB -0.086 31.542 31.823 -0.325 0.000 0.861 23 V HN -0.202 8.167 8.190 0.299 0.000 0.491 24 S N 4.742 120.427 115.700 -0.025 0.000 2.616 24 S HA 0.104 4.645 4.470 0.119 0.000 0.277 24 S C 0.969 175.571 174.600 0.004 0.000 1.234 24 S CA -0.996 57.211 58.200 0.011 0.000 1.028 24 S CB 1.861 65.052 63.200 -0.015 0.000 0.988 24 S HN -0.609 7.882 8.310 0.001 -0.180 0.522 25 L N 5.800 127.117 121.223 0.156 0.000 2.012 25 L HA -0.224 4.383 4.340 0.446 0.000 0.210 25 L C 0.635 177.549 176.870 0.073 0.000 1.073 25 L CA 3.320 58.293 54.840 0.222 0.000 0.748 25 L CB -0.110 42.052 42.059 0.171 0.000 0.891 25 L HN 0.589 8.905 8.230 0.144 0.000 0.431 26 A N -1.649 121.154 122.820 -0.029 0.000 1.883 26 A HA -0.446 3.859 4.320 -0.026 0.000 0.217 26 A C 1.562 178.954 177.584 -0.320 0.000 1.186 26 A CA 3.415 55.388 52.037 -0.106 0.000 0.624 26 A CB -1.004 17.942 19.000 -0.090 0.000 0.822 26 A HN 0.138 8.281 8.150 -0.011 0.000 0.444 27 D N -0.719 119.352 120.400 -0.547 0.000 2.178 27 D HA -0.226 3.699 4.640 -1.192 0.000 0.202 27 D C 2.450 178.171 176.300 -0.965 0.000 0.974 27 D CA 2.948 56.218 54.000 -1.217 0.000 0.841 27 D CB -0.654 38.849 40.800 -2.162 0.000 0.953 27 D HN -0.141 7.894 8.370 -0.430 0.077 0.478 28 W N 1.356 122.342 121.300 -0.523 0.000 2.353 28 W HA -0.429 4.023 4.660 -0.346 0.000 0.319 28 W C 2.119 178.412 176.519 -0.377 0.000 1.207 28 W CA 3.907 61.051 57.345 -0.335 0.000 1.291 28 W CB 0.167 29.551 29.460 -0.128 0.000 1.159 28 W HN 0.381 8.190 8.180 -0.244 0.224 0.478 29 V N -0.526 119.366 119.914 -0.037 0.000 2.261 29 V HA -0.566 3.414 4.120 -0.234 0.000 0.246 29 V C 2.045 177.933 176.094 -0.344 0.000 1.047 29 V CA 4.731 66.936 62.300 -0.159 0.000 1.015 29 V CB -0.410 31.425 31.823 0.020 0.000 0.642 29 V HN 0.535 8.740 8.190 0.024 0.000 0.446 30 c N -0.818 117.539 118.600 -0.405 0.000 2.398 30 c HA -0.368 3.868 4.570 -0.557 0.000 0.276 30 c C 1.721 175.557 174.090 -0.424 0.000 1.222 30 c CA 3.444 59.480 56.329 -0.488 0.000 1.746 30 c CB -1.843 40.351 42.510 -0.526 0.000 2.039 30 c HN 0.212 8.106 8.230 -0.378 0.109 0.470 31 L N 1.943 122.869 121.223 -0.496 0.000 1.990 31 L HA -0.440 3.709 4.340 -0.319 0.000 0.213 31 L C 1.655 178.161 176.870 -0.607 0.000 1.072 31 L CA 3.400 57.952 54.840 -0.479 0.000 0.755 31 L CB -0.132 41.610 42.059 -0.528 0.000 0.889 31 L HN 0.521 8.259 8.230 -0.586 0.141 0.432 32 A N -3.109 119.282 122.820 -0.715 0.000 2.019 32 A HA -0.313 3.249 4.320 -1.263 0.000 0.219 32 A C 2.063 179.237 177.584 -0.684 0.000 1.164 32 A CA 2.600 54.070 52.037 -0.945 0.000 0.644 32 A CB -0.682 17.611 19.000 -1.179 0.000 0.805 32 A HN 0.468 8.110 8.150 -0.562 0.171 0.449 33 Q N 0.003 119.478 119.800 -0.543 0.000 2.016 33 Q HA -0.331 3.682 4.340 -0.544 0.000 0.200 33 Q C 1.955 177.778 176.000 -0.295 0.000 0.978 33 Q CA 2.611 58.154 55.803 -0.434 0.000 0.833 33 Q CB -0.238 28.280 28.738 -0.367 0.000 0.895 33 Q HN 0.360 8.067 8.270 -0.513 0.256 0.427 34 H N -1.723 117.142 119.070 -0.341 0.000 2.456 34 H HA -0.260 4.127 4.556 -0.282 0.000 0.296 34 H C 2.225 177.425 175.328 -0.212 0.000 1.079 34 H CA 2.318 58.189 56.048 -0.295 0.000 1.322 34 H CB 0.366 29.917 29.762 -0.352 0.000 1.388 34 H HN 0.227 8.293 8.280 -0.187 0.101 0.538 35 E N -2.771 117.365 120.200 -0.106 0.000 2.016 35 E HA -0.149 4.225 4.350 0.041 0.000 0.190 35 E C 0.116 176.683 176.600 -0.055 0.000 0.985 35 E CA 2.289 58.637 56.400 -0.086 0.000 0.802 35 E CB 1.070 30.593 29.700 -0.294 0.000 0.762 35 E HN -0.309 7.779 8.360 -0.256 0.118 0.448 36 S N -5.447 110.172 115.700 -0.136 0.000 6.009 36 S HA 0.040 4.501 4.470 -0.016 0.000 0.104 36 S C -0.803 173.715 174.600 -0.137 0.000 1.171 36 S CA 1.030 59.204 58.200 -0.044 0.000 1.364 36 S CB 2.102 65.348 63.200 0.076 0.000 1.747 36 S HN 0.225 8.257 8.310 -0.269 0.117 0.498 37 N N -0.091 118.518 118.700 -0.152 0.000 3.733 37 N HA -0.418 4.345 4.740 0.039 0.000 0.228 37 N C -0.212 175.388 175.510 0.150 0.000 0.875 37 N CA 2.365 55.310 53.050 -0.174 0.000 0.959 37 N CB -0.308 37.743 38.487 -0.727 0.000 0.790 37 N HN -0.678 7.643 8.380 -0.098 0.000 0.647 38 Y N -5.820 114.695 120.300 0.358 0.000 2.836 38 Y HA -0.575 4.135 4.550 0.275 0.005 0.470 38 Y C 0.276 176.339 175.900 0.271 0.000 1.156 38 Y CA 2.758 61.020 58.100 0.271 0.000 2.676 38 Y CB -1.544 37.010 38.460 0.156 0.000 1.184 38 Y HN 0.410 8.825 8.280 0.224 0.000 0.622 39 N N 1.984 120.927 118.700 0.406 0.000 2.499 39 N HA 0.389 5.494 4.740 0.252 -0.214 0.281 39 N C 1.013 176.677 175.510 0.257 0.000 1.098 39 N CA -0.387 52.824 53.050 0.267 0.000 0.979 39 N CB 0.507 39.102 38.487 0.181 0.000 1.121 39 N HN -0.062 8.584 8.380 0.442 0.000 0.466 40 T N 0.653 115.344 114.554 0.228 0.000 3.820 40 T HA 0.073 4.566 4.350 0.238 0.000 0.224 40 T C -0.401 174.407 174.700 0.181 0.000 0.869 40 T CA -0.406 61.820 62.100 0.211 0.000 0.932 40 T CB -0.814 68.160 68.868 0.178 0.000 1.259 40 T HN 0.805 9.069 8.240 0.213 0.104 0.676 41 R N 2.040 122.644 120.500 0.173 0.000 2.123 41 R HA 0.058 4.481 4.340 0.138 0.000 0.209 41 R C 0.516 176.907 176.300 0.153 0.000 1.078 41 R CA 0.363 56.551 56.100 0.146 0.000 1.028 41 R CB 0.701 31.074 30.300 0.122 0.000 0.939 41 R HN -0.417 7.885 8.270 0.184 0.078 0.463 42 A N 2.777 125.692 122.820 0.158 0.000 2.522 42 A HA -0.145 4.251 4.320 0.126 0.000 0.275 42 A C -1.381 176.301 177.584 0.164 0.000 1.058 42 A CA 1.281 53.407 52.037 0.148 0.000 0.880 42 A CB -0.455 18.632 19.000 0.145 0.000 0.946 42 A HN 0.080 8.329 8.150 0.165 0.000 0.526 43 T N -0.014 114.624 114.554 0.141 0.000 2.886 43 T HA 0.375 4.939 4.350 0.135 -0.132 0.292 43 T C -1.132 173.636 174.700 0.113 0.000 1.012 43 T CA -1.907 60.273 62.100 0.133 0.000 0.982 43 T CB 3.077 72.030 68.868 0.141 0.000 1.018 43 T HN -0.326 7.990 8.240 0.127 0.000 0.451 44 N N 5.622 124.364 118.700 0.070 0.000 2.746 44 N HA 0.351 5.127 4.740 0.060 0.000 0.250 44 N C -1.772 173.753 175.510 0.025 0.000 1.146 44 N CA -0.675 52.400 53.050 0.042 0.000 0.828 44 N CB 1.863 40.357 38.487 0.012 0.000 1.158 44 N HN 0.835 9.123 8.380 0.025 0.107 0.519 45 Y N 1.190 121.467 120.300 -0.038 0.000 2.354 45 Y HA 0.504 5.009 4.550 -0.075 0.000 0.322 45 Y C -1.132 174.754 175.900 -0.024 0.000 1.253 45 Y CA -1.846 56.226 58.100 -0.046 0.000 1.272 45 Y CB 1.852 40.293 38.460 -0.032 0.000 1.255 45 Y HN 0.023 8.486 8.280 0.305 0.000 0.500 46 N N 1.303 119.902 118.700 -0.168 0.000 2.812 46 N HA 0.148 4.519 4.740 -0.614 0.000 0.262 46 N C -1.418 174.084 175.510 -0.013 0.000 1.241 46 N CA 0.261 53.150 53.050 -0.268 0.000 0.854 46 N CB 1.781 40.159 38.487 -0.183 0.000 1.506 46 N HN 0.154 8.604 8.380 0.116 0.000 0.576 47 R N 4.643 125.186 120.500 0.072 0.000 2.119 47 R HA -0.080 4.325 4.340 0.109 0.000 0.222 47 R C 2.388 178.708 176.300 0.033 0.000 1.088 47 R CA 2.868 59.031 56.100 0.105 0.000 0.984 47 R CB 0.138 30.535 30.300 0.162 0.000 0.884 47 R HN 0.472 8.780 8.270 0.063 0.000 0.447 48 G N 1.367 110.167 108.800 0.000 0.000 2.556 48 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.220 48 G HA3 -0.289 3.654 3.960 -0.028 0.000 0.220 48 G C 0.196 175.088 174.900 -0.014 0.000 1.156 48 G CA 1.824 46.917 45.100 -0.012 0.000 0.766 48 G HN 0.306 8.583 8.290 -0.023 0.000 0.583 49 D N -0.263 120.124 120.400 -0.021 0.000 2.538 49 D HA 0.132 4.760 4.640 -0.020 0.000 0.231 49 D C -1.223 175.067 176.300 -0.017 0.000 1.229 49 D CA -0.803 53.183 54.000 -0.022 0.000 0.828 49 D CB -0.405 40.378 40.800 -0.028 0.000 1.035 49 D HN -0.323 8.032 8.370 -0.031 -0.004 0.495 50 Q N -0.952 118.848 119.800 -0.000 0.000 2.426 50 Q HA -0.507 3.891 4.340 0.034 -0.038 0.359 50 Q C -1.753 174.249 176.000 0.004 0.000 1.381 50 Q CA 1.258 57.068 55.803 0.011 0.000 1.060 50 Q CB -2.057 26.682 28.738 0.001 0.000 1.253 50 Q HN 0.172 8.212 8.270 0.007 0.233 0.363 51 S N -0.964 114.742 115.700 0.009 0.000 2.541 51 S HA 0.233 4.710 4.470 0.012 0.000 0.271 51 S C -2.302 172.302 174.600 0.006 0.000 1.133 51 S CA 0.015 58.219 58.200 0.007 0.000 0.876 51 S CB 4.162 67.361 63.200 -0.001 0.000 1.105 51 S HN 0.373 8.569 8.310 0.012 0.121 0.470 52 T N 2.731 117.280 114.554 -0.009 0.000 2.865 52 T HA 0.602 5.091 4.350 -0.030 -0.156 0.294 52 T C -1.531 173.102 174.700 -0.111 0.000 1.119 52 T CA -1.180 60.881 62.100 -0.065 0.000 1.007 52 T CB 3.700 72.499 68.868 -0.116 0.000 1.225 52 T HN 0.101 8.344 8.240 0.005 0.000 0.515 53 D N 1.641 121.946 120.400 -0.158 0.000 2.936 53 D HA 0.529 5.330 4.640 -0.058 -0.195 0.238 53 D C -1.473 174.762 176.300 -0.108 0.000 1.248 53 D CA -0.666 53.279 54.000 -0.092 0.000 0.903 53 D CB 3.078 43.884 40.800 0.009 0.000 1.544 53 D HN 0.678 8.849 8.370 -0.140 0.114 0.543 54 Y N 2.379 122.759 120.300 0.133 0.000 2.404 54 Y HA 0.047 4.679 4.550 0.136 0.000 0.344 54 Y C 1.341 177.335 175.900 0.156 0.000 0.995 54 Y CA 0.533 58.718 58.100 0.142 0.000 1.201 54 Y CB -0.449 38.097 38.460 0.144 0.000 1.151 54 Y HN 1.279 9.531 8.280 0.181 0.137 0.517 55 G N 6.601 115.569 108.800 0.280 0.000 2.421 55 G HA2 -0.401 3.666 3.960 0.177 0.000 0.216 55 G HA3 -0.401 3.681 3.960 0.183 -0.012 0.216 55 G C 1.808 176.854 174.900 0.244 0.000 1.171 55 G CA 2.009 47.238 45.100 0.215 0.000 0.775 55 G HN 1.202 9.559 8.290 0.260 0.089 0.543 56 I N 2.186 122.932 120.570 0.293 0.000 2.210 56 I HA -0.426 3.922 4.170 0.297 0.000 0.249 56 I C -0.906 175.471 176.117 0.434 0.000 1.047 56 I CA 2.260 63.768 61.300 0.347 0.000 1.323 56 I CB 0.374 38.574 38.000 0.333 0.000 1.017 56 I HN -0.452 7.936 8.210 0.298 0.000 0.427 57 F N -4.868 115.194 119.950 0.187 0.000 2.790 57 F HA 0.153 4.802 4.527 0.202 0.000 0.347 57 F C -1.520 174.465 175.800 0.307 0.000 1.252 57 F CA -1.735 56.408 58.000 0.238 0.000 1.109 57 F CB 0.937 40.066 39.000 0.215 0.000 1.205 57 F HN -0.766 7.806 8.300 0.464 0.008 0.510 58 Q N 0.065 120.055 119.800 0.316 0.000 2.406 58 Q HA -0.421 4.026 4.340 0.185 0.003 0.339 58 Q C -1.498 174.603 176.000 0.167 0.000 1.337 58 Q CA 0.935 56.862 55.803 0.208 0.000 0.985 58 Q CB -2.331 26.491 28.738 0.139 0.000 1.216 58 Q HN 0.102 8.364 8.270 0.275 0.173 0.415 59 I N -0.699 120.019 120.570 0.247 0.000 2.359 59 I HA -0.010 4.115 4.170 -0.074 0.000 0.294 59 I C -0.943 175.304 176.117 0.218 0.000 0.987 59 I CA -0.946 60.441 61.300 0.144 0.000 1.225 59 I CB 2.165 40.270 38.000 0.174 0.000 1.366 59 I HN 0.159 8.498 8.210 0.364 0.090 0.466 60 N N 7.049 125.866 118.700 0.194 0.000 2.470 60 N HA 0.041 5.017 4.740 0.168 -0.135 0.268 60 N C 0.420 176.197 175.510 0.446 0.000 1.136 60 N CA 0.615 53.856 53.050 0.319 0.000 0.961 60 N CB 0.274 39.043 38.487 0.471 0.000 1.067 60 N HN 0.532 8.933 8.380 0.034 0.000 0.468 61 S N 4.511 120.330 115.700 0.199 0.000 2.575 61 S HA 0.199 5.099 4.470 0.439 -0.166 0.215 61 S C 0.588 175.298 174.600 0.184 0.000 0.966 61 S CA 0.426 58.752 58.200 0.210 0.000 0.911 61 S CB 0.460 63.598 63.200 -0.103 0.000 0.780 61 S HN 1.088 9.252 8.310 0.038 0.168 0.514 62 R N -2.593 118.015 120.500 0.179 0.000 2.173 62 R HA -0.046 4.313 4.340 0.032 0.000 0.208 62 R C -0.124 176.177 176.300 0.001 0.000 1.035 62 R CA 2.009 58.149 56.100 0.066 0.000 1.004 62 R CB -0.312 30.005 30.300 0.028 0.000 0.917 62 R HN -0.506 7.833 8.270 0.235 0.073 0.462 63 Y N -2.405 117.913 120.300 0.030 0.000 2.581 63 Y HA 0.173 4.559 4.550 -0.272 0.000 0.271 63 Y C -1.523 174.151 175.900 -0.377 0.000 1.100 63 Y CA 1.286 59.203 58.100 -0.306 0.000 1.281 63 Y CB 3.033 41.069 38.460 -0.707 0.000 1.237 63 Y HN -0.944 7.596 8.280 0.434 0.000 0.514 64 W N -1.780 119.675 121.300 0.257 0.000 2.578 64 W HA 0.303 5.135 4.660 0.168 -0.072 0.346 64 W C -1.228 175.405 176.519 0.191 0.000 1.075 64 W CA 0.278 57.738 57.345 0.192 0.000 1.233 64 W CB 3.390 32.953 29.460 0.171 0.000 1.358 64 W HN -0.379 8.238 8.180 0.728 0.000 0.574 65 c N -2.122 116.685 118.600 0.346 0.000 0.168 65 c HA -0.406 4.428 4.570 0.182 -0.154 0.017 65 c C 0.202 174.405 174.090 0.188 0.000 0.171 65 c CA -0.240 56.239 56.329 0.250 0.000 0.499 65 c CB -0.570 42.136 42.510 0.325 0.000 3.212 65 c HN 0.742 9.166 8.230 0.322 0.000 1.118 66 N N 5.995 124.772 118.700 0.129 0.000 2.242 66 N HA -0.216 4.568 4.740 0.073 0.000 0.198 66 N C -0.253 175.315 175.510 0.097 0.000 1.042 66 N CA 1.875 54.977 53.050 0.088 0.000 0.964 66 N CB 0.824 39.346 38.487 0.060 0.000 1.156 66 N HN 0.375 8.823 8.380 0.115 0.000 0.503 67 D N -5.587 114.864 120.400 0.086 0.000 1.104 67 D HA -0.036 4.672 4.640 0.114 0.000 0.867 67 D C -0.858 175.479 176.300 0.063 0.000 0.379 67 D CA 0.843 54.893 54.000 0.083 0.000 1.365 67 D CB 0.534 41.370 40.800 0.060 0.000 1.172 67 D HN -0.149 8.265 8.370 0.073 0.000 0.391 68 G N -0.790 108.038 108.800 0.046 0.000 2.176 68 G HA2 -0.326 3.652 3.960 0.029 0.000 0.253 68 G HA3 -0.326 3.656 3.960 0.037 0.000 0.253 68 G C -0.640 174.276 174.900 0.027 0.000 0.979 68 G CA 0.901 46.022 45.100 0.034 0.000 0.641 68 G HN 0.294 8.610 8.290 0.043 0.000 0.530 69 K N -2.717 117.699 120.400 0.027 0.000 2.703 69 K HA 0.181 4.510 4.320 0.016 0.000 0.196 69 K C -1.374 175.236 176.600 0.017 0.000 1.457 69 K CA 0.440 56.738 56.287 0.020 0.000 1.115 69 K CB 1.350 33.861 32.500 0.019 0.000 1.661 69 K HN -0.541 7.788 8.250 0.032 -0.059 0.552 70 T N 4.440 119.006 114.554 0.020 0.000 2.853 70 T HA 0.279 4.636 4.350 0.011 0.000 0.317 70 T C -2.076 172.632 174.700 0.012 0.000 1.059 70 T CA -2.440 59.669 62.100 0.015 0.000 0.954 70 T CB 0.371 69.249 68.868 0.017 0.000 0.994 70 T HN -0.334 8.261 8.240 0.027 -0.339 0.479 71 P HA 0.346 4.770 4.420 0.006 0.000 0.225 71 P C -1.048 176.248 177.300 -0.006 0.000 1.768 71 P CA -0.199 62.903 63.100 0.003 0.000 0.943 71 P CB -0.815 30.886 31.700 0.002 0.000 1.936 72 R N -0.306 120.189 120.500 -0.008 0.000 2.306 72 R HA 0.102 4.426 4.340 -0.027 0.000 0.183 72 R C -0.037 176.241 176.300 -0.037 0.000 0.937 72 R CA -0.863 55.223 56.100 -0.023 0.000 1.118 72 R CB 1.159 31.446 30.300 -0.022 0.000 1.224 72 R HN 0.295 8.481 8.270 -0.000 0.085 0.597 73 A N -0.039 122.767 122.820 -0.023 0.000 2.603 73 A HA -0.185 4.098 4.320 -0.061 0.000 0.235 73 A C 0.333 177.891 177.584 -0.043 0.000 1.035 73 A CA 0.930 52.949 52.037 -0.029 0.000 0.755 73 A CB 0.257 19.270 19.000 0.022 0.000 0.954 73 A HN -0.157 7.989 8.150 -0.006 0.000 0.511 74 V N 4.999 124.856 119.914 -0.094 0.000 2.135 74 V HA 0.029 4.111 4.120 -0.064 0.000 0.287 74 V C -1.208 174.859 176.094 -0.044 0.000 1.607 74 V CA -1.636 60.609 62.300 -0.092 0.000 1.585 74 V CB -1.069 30.648 31.823 -0.177 0.000 1.470 74 V HN -0.239 7.862 8.190 -0.148 0.000 0.513 75 N N 2.339 121.040 118.700 0.001 0.000 2.211 75 N HA -0.359 4.567 4.740 0.080 -0.138 0.283 75 N C -0.436 175.080 175.510 0.009 0.000 1.393 75 N CA 0.627 53.701 53.050 0.040 0.000 0.954 75 N CB -1.312 37.207 38.487 0.053 0.000 1.349 75 N HN -0.503 7.823 8.380 0.006 0.057 0.491 76 A N 1.693 124.487 122.820 -0.043 0.000 2.147 76 A HA 0.014 4.302 4.320 -0.054 0.000 0.211 76 A C 0.707 178.304 177.584 0.021 0.000 1.160 76 A CA 2.076 54.053 52.037 -0.100 0.000 0.781 76 A CB 0.139 18.922 19.000 -0.361 0.000 0.842 76 A HN 0.299 8.305 8.150 -0.073 0.100 0.475 77 c N -2.042 116.643 118.600 0.141 0.000 2.512 77 c HA -0.079 4.633 4.570 0.235 0.000 0.276 77 c C 0.343 174.500 174.090 0.112 0.000 1.368 77 c CA -0.333 56.127 56.329 0.218 0.000 1.755 77 c CB -1.505 41.201 42.510 0.327 0.000 2.008 77 c HN 0.185 8.472 8.230 0.152 0.035 0.511 78 G N 0.483 109.334 108.800 0.086 0.000 2.353 78 G HA2 -0.271 3.717 3.960 0.046 0.000 0.294 78 G HA3 -0.271 3.715 3.960 0.043 0.000 0.294 78 G C -1.333 173.596 174.900 0.048 0.000 1.077 78 G CA 0.781 45.913 45.100 0.054 0.000 1.098 78 G HN 0.118 8.364 8.290 0.090 0.098 0.511 79 I N -5.720 114.885 120.570 0.058 0.000 3.093 79 I HA 0.202 4.387 4.170 0.024 0.000 0.308 79 I C -2.536 173.610 176.117 0.047 0.000 1.303 79 I CA -3.557 57.766 61.300 0.038 0.000 0.975 79 I CB 2.235 40.247 38.000 0.020 0.000 1.286 79 I HN -0.572 7.686 8.210 0.080 0.000 0.459 80 N N 2.115 120.832 118.700 0.028 0.000 2.470 80 N HA 0.144 4.915 4.740 0.052 0.000 0.268 80 N C 1.458 176.998 175.510 0.050 0.000 1.136 80 N CA 0.968 54.042 53.050 0.039 0.000 0.961 80 N CB 0.783 39.283 38.487 0.023 0.000 1.067 80 N HN 0.235 8.621 8.380 0.011 0.000 0.468 81 c N 4.073 122.737 118.600 0.107 0.000 2.401 81 c HA -0.371 4.328 4.570 0.215 0.000 0.276 81 c C 1.989 176.157 174.090 0.130 0.000 1.233 81 c CA 3.137 59.583 56.329 0.196 0.000 1.753 81 c CB -1.022 41.653 42.510 0.274 0.000 2.029 81 c HN 0.940 9.235 8.230 0.109 0.000 0.478 82 S N -0.618 115.138 115.700 0.094 0.000 2.420 82 S HA -0.386 4.145 4.470 0.101 0.000 0.237 82 S C 1.340 175.944 174.600 0.007 0.000 1.023 82 S CA 2.997 61.235 58.200 0.064 0.000 0.991 82 S CB -0.452 62.776 63.200 0.046 0.000 0.792 82 S HN 0.374 8.740 8.310 0.087 -0.004 0.488 83 A N 0.772 123.577 122.820 -0.024 0.000 2.125 83 A HA -0.129 4.160 4.320 -0.051 0.000 0.219 83 A C 0.977 178.475 177.584 -0.142 0.000 1.156 83 A CA 2.311 54.306 52.037 -0.069 0.000 0.671 83 A CB -0.330 18.631 19.000 -0.064 0.000 0.794 83 A HN 0.196 8.154 8.150 -0.005 0.189 0.459 84 L N -5.472 115.620 121.223 -0.219 0.000 2.769 84 L HA 0.097 4.235 4.340 -0.337 0.000 0.240 84 L C -0.595 176.166 176.870 -0.183 0.000 1.163 84 L CA -0.095 54.490 54.840 -0.426 0.000 0.962 84 L CB 0.359 41.692 42.059 -1.210 0.000 1.258 84 L HN 0.077 8.011 8.230 -0.158 0.201 0.513 85 L N -2.601 118.605 121.223 -0.028 0.000 3.431 85 L HA 0.329 4.725 4.340 0.094 0.000 0.316 85 L C -0.985 175.910 176.870 0.041 0.000 1.305 85 L CA -0.265 54.615 54.840 0.068 0.000 0.995 85 L CB 0.956 43.099 42.059 0.140 0.000 1.411 85 L HN 0.026 8.038 8.230 -0.038 0.195 0.610 86 Q N -0.755 119.050 119.800 0.008 0.000 2.838 86 Q HA 0.132 4.487 4.340 0.024 0.000 0.189 86 Q C -0.738 175.278 176.000 0.027 0.000 1.029 86 Q CA -1.347 54.463 55.803 0.011 0.000 0.919 86 Q CB 1.865 30.597 28.738 -0.010 0.000 2.121 86 Q HN -0.661 7.594 8.270 -0.026 0.000 0.455 87 D N -1.266 119.152 120.400 0.030 0.000 2.429 87 D HA -0.185 4.599 4.640 0.098 -0.085 0.242 87 D C 0.131 176.483 176.300 0.087 0.000 1.076 87 D CA 0.751 54.797 54.000 0.076 0.000 0.955 87 D CB -0.088 40.750 40.800 0.064 0.000 1.076 87 D HN 0.099 8.478 8.370 0.016 0.000 0.448 88 D N -0.163 120.256 120.400 0.031 0.000 2.506 88 D HA -0.176 4.475 4.640 0.017 0.000 0.234 88 D C 1.357 177.538 176.300 -0.199 0.000 1.143 88 D CA 1.376 55.344 54.000 -0.053 0.000 0.871 88 D CB 0.275 41.038 40.800 -0.062 0.000 1.190 88 D HN 0.079 8.462 8.370 0.021 0.000 0.459 89 I N -5.263 115.055 120.570 -0.420 0.000 3.875 89 I HA 0.200 4.163 4.170 -0.345 0.000 0.329 89 I C 0.968 176.857 176.117 -0.381 0.000 1.295 89 I CA 0.305 61.322 61.300 -0.472 0.000 1.129 89 I CB 0.917 38.444 38.000 -0.788 0.000 1.008 89 I HN 0.146 8.024 8.210 -0.554 0.000 0.413 90 T N 2.976 117.353 114.554 -0.295 0.000 2.714 90 T HA -0.460 3.734 4.350 -0.259 0.000 0.268 90 T C 1.110 175.674 174.700 -0.227 0.000 1.036 90 T CA 4.637 66.595 62.100 -0.236 0.000 1.148 90 T CB -0.266 68.506 68.868 -0.161 0.000 0.856 90 T HN 0.069 8.086 8.240 -0.260 0.068 0.462 91 A N -0.353 122.338 122.820 -0.214 0.000 1.897 91 A HA -0.315 3.909 4.320 -0.160 0.000 0.215 91 A C 1.226 178.654 177.584 -0.259 0.000 1.181 91 A CA 2.907 54.826 52.037 -0.197 0.000 0.620 91 A CB -0.820 18.078 19.000 -0.170 0.000 0.821 91 A HN 0.322 8.336 8.150 -0.207 0.012 0.443 92 A N -0.338 122.287 122.820 -0.325 0.000 1.902 92 A HA -0.281 3.801 4.320 -0.398 0.000 0.217 92 A C 2.401 179.647 177.584 -0.565 0.000 1.181 92 A CA 2.887 54.660 52.037 -0.440 0.000 0.623 92 A CB -0.904 17.846 19.000 -0.417 0.000 0.818 92 A HN -0.202 7.663 8.150 -0.312 0.097 0.443 93 I N -1.557 118.720 120.570 -0.487 0.000 2.193 93 I HA -0.600 3.181 4.170 -0.647 0.000 0.240 93 I C 1.698 177.592 176.117 -0.371 0.000 1.084 93 I CA 4.045 65.047 61.300 -0.497 0.000 1.365 93 I CB -0.456 37.283 38.000 -0.435 0.000 1.064 93 I HN 0.478 8.332 8.210 -0.422 0.103 0.410 94 Q N 0.277 119.915 119.800 -0.270 0.000 2.061 94 Q HA -0.481 3.757 4.340 -0.170 0.000 0.204 94 Q C 2.302 178.217 176.000 -0.141 0.000 0.984 94 Q CA 3.993 59.690 55.803 -0.177 0.000 0.846 94 Q CB 0.005 28.665 28.738 -0.129 0.000 0.902 94 Q HN 0.304 8.298 8.270 -0.264 0.117 0.421 95 c N -0.874 117.630 118.600 -0.160 0.000 2.446 95 c HA -0.077 4.483 4.570 -0.015 0.000 0.277 95 c C 2.305 176.333 174.090 -0.104 0.000 1.275 95 c CA 3.090 59.362 56.329 -0.096 0.000 1.727 95 c CB -1.906 40.541 42.510 -0.106 0.000 2.010 95 c HN 0.710 8.695 8.230 -0.207 0.121 0.486 96 A N 0.857 123.540 122.820 -0.229 0.000 1.892 96 A HA -0.475 3.861 4.320 0.027 0.000 0.218 96 A C 1.532 179.121 177.584 0.008 0.000 1.188 96 A CA 3.632 55.577 52.037 -0.154 0.000 0.631 96 A CB -0.809 17.875 19.000 -0.527 0.000 0.822 96 A HN 0.589 8.326 8.150 -0.356 0.199 0.447 97 K N -2.334 117.995 120.400 -0.117 0.000 2.062 97 K HA -0.299 3.997 4.320 -0.041 0.000 0.205 97 K C 2.194 178.807 176.600 0.022 0.000 1.051 97 K CA 3.003 59.242 56.287 -0.081 0.000 0.941 97 K CB -0.286 32.093 32.500 -0.202 0.000 0.719 97 K HN 0.330 8.349 8.250 -0.214 0.103 0.440 98 R N -0.351 120.160 120.500 0.018 0.000 2.193 98 R HA -0.252 4.128 4.340 0.067 0.000 0.229 98 R C 1.631 178.015 176.300 0.140 0.000 1.110 98 R CA 2.869 59.014 56.100 0.074 0.000 0.988 98 R CB -0.323 30.023 30.300 0.077 0.000 0.871 98 R HN 0.095 8.171 8.270 -0.027 0.178 0.458 99 V N -1.678 118.315 119.914 0.131 0.000 2.300 99 V HA -0.162 4.111 4.120 0.254 0.000 0.241 99 V C 1.788 177.989 176.094 0.177 0.000 1.034 99 V CA 2.933 65.322 62.300 0.149 0.000 1.021 99 V CB 0.262 32.080 31.823 -0.009 0.000 0.662 99 V HN -0.015 7.987 8.190 0.091 0.242 0.458 100 V N 1.167 121.232 119.914 0.251 0.000 2.568 100 V HA -0.514 3.764 4.120 0.264 0.000 0.253 100 V C 1.875 178.075 176.094 0.176 0.000 1.072 100 V CA 3.650 66.113 62.300 0.271 0.000 1.084 100 V CB -0.309 31.739 31.823 0.375 0.000 0.676 100 V HN 0.382 8.641 8.190 0.292 0.107 0.469 101 R N -1.969 118.620 120.500 0.148 0.000 2.211 101 R HA -0.329 4.081 4.340 0.117 0.000 0.240 101 R C 0.843 177.197 176.300 0.089 0.000 1.144 101 R CA 1.886 58.053 56.100 0.111 0.000 0.992 101 R CB -0.257 30.097 30.300 0.091 0.000 0.869 101 R HN -0.128 8.103 8.270 0.144 0.125 0.462 102 D N -1.916 118.545 120.400 0.102 0.000 2.393 102 D HA 0.131 4.809 4.640 0.063 0.000 0.246 102 D C -0.549 175.782 176.300 0.053 0.000 1.275 102 D CA -0.579 53.467 54.000 0.077 0.000 0.979 102 D CB 0.448 41.307 40.800 0.099 0.000 1.101 102 D HN -0.334 7.943 8.370 0.128 0.170 0.505 103 P HA -0.017 4.413 4.420 0.015 0.000 0.242 103 P C 0.441 177.742 177.300 0.002 0.000 1.197 103 P CA 0.881 63.989 63.100 0.012 0.000 0.765 103 P CB 0.314 32.015 31.700 0.002 0.000 0.936 104 Q N -1.196 118.608 119.800 0.007 0.000 1.965 104 Q HA -0.233 4.085 4.340 -0.038 0.000 0.200 104 Q C 0.653 176.640 176.000 -0.021 0.000 0.981 104 Q CA 1.626 57.415 55.803 -0.024 0.000 0.834 104 Q CB 0.393 29.104 28.738 -0.044 0.000 0.900 104 Q HN 0.347 8.547 8.270 0.028 0.087 0.426 105 G N -2.389 106.428 108.800 0.028 0.000 2.787 105 G HA2 -0.284 3.736 3.960 0.100 0.000 0.685 105 G HA3 -0.284 3.679 3.960 0.006 0.000 0.685 105 G C 0.491 175.443 174.900 0.087 0.000 1.437 105 G CA -0.581 44.550 45.100 0.052 0.000 0.872 105 G HN -0.656 7.669 8.290 0.059 0.000 0.566 106 I N 2.040 122.671 120.570 0.102 0.000 2.367 106 I HA -0.493 4.075 4.170 0.664 0.000 0.256 106 I C 1.807 177.976 176.117 0.085 0.000 1.132 106 I CA 2.387 63.790 61.300 0.171 0.000 1.397 106 I CB -0.629 37.185 38.000 -0.309 0.000 1.074 106 I HN 0.385 8.621 8.210 0.043 0.000 0.435 107 R N -0.066 120.373 120.500 -0.102 0.000 2.153 107 R HA -0.501 3.713 4.340 -0.209 0.000 0.252 107 R C 1.742 177.969 176.300 -0.121 0.000 1.158 107 R CA 3.222 59.237 56.100 -0.141 0.000 0.975 107 R CB -0.498 29.726 30.300 -0.127 0.000 0.871 107 R HN 0.073 8.243 8.270 -0.116 0.031 0.450 108 A N -1.770 120.945 122.820 -0.175 0.000 1.971 108 A HA -0.243 3.885 4.320 -0.320 0.000 0.222 108 A C 2.261 179.587 177.584 -0.430 0.000 1.182 108 A CA 2.550 54.337 52.037 -0.417 0.000 0.649 108 A CB -0.376 18.148 19.000 -0.794 0.000 0.818 108 A HN 0.419 8.374 8.150 -0.130 0.116 0.458 109 W N -1.385 119.855 121.300 -0.101 0.000 2.237 109 W HA 0.195 4.787 4.660 -0.114 0.000 0.420 109 W C 0.171 176.606 176.519 -0.139 0.000 0.635 109 W CA -0.442 56.842 57.345 -0.102 0.000 2.255 109 W CB -1.591 27.850 29.460 -0.031 0.000 1.432 109 W HN 0.578 8.792 8.180 0.277 0.133 0.643 110 V N 2.401 122.291 119.914 -0.040 0.000 2.353 110 V HA -0.622 3.448 4.120 -0.103 -0.012 0.260 110 V C 0.662 176.723 176.094 -0.056 0.000 1.091 110 V CA 3.962 66.217 62.300 -0.075 0.000 1.088 110 V CB 0.129 31.899 31.823 -0.087 0.000 0.672 110 V HN -0.072 7.972 8.190 -0.103 0.084 0.455 111 A N -1.269 121.485 122.820 -0.110 0.000 1.881 111 A HA -0.347 3.828 4.320 -0.242 0.000 0.219 111 A C 2.012 179.580 177.584 -0.028 0.000 1.215 111 A CA 2.996 54.862 52.037 -0.285 0.000 0.648 111 A CB -1.034 17.452 19.000 -0.856 0.000 0.832 111 A HN -0.123 7.943 8.150 -0.113 0.016 0.455 112 W N 0.986 122.197 121.300 -0.147 0.000 2.315 112 W HA -0.363 4.299 4.660 0.003 0.000 0.323 112 W C 1.679 178.184 176.519 -0.022 0.000 1.233 112 W CA 1.729 59.040 57.345 -0.057 0.000 1.267 112 W CB -1.308 28.090 29.460 -0.103 0.000 1.160 112 W HN 0.353 8.569 8.180 0.186 0.076 0.474 113 R N -1.335 119.152 120.500 -0.022 0.000 2.226 113 R HA -0.428 3.734 4.340 -0.295 0.000 0.246 113 R C -0.181 176.138 176.300 0.031 0.000 1.161 113 R CA 2.400 58.412 56.100 -0.148 0.000 0.997 113 R CB -0.052 30.120 30.300 -0.212 0.000 0.870 113 R HN -0.616 7.541 8.270 -0.116 0.044 0.465 114 A N -5.899 116.981 122.820 0.100 0.000 2.674 114 A HA 0.162 4.532 4.320 0.083 0.000 0.286 114 A C -1.546 176.168 177.584 0.217 0.000 0.980 114 A CA -0.454 51.648 52.037 0.109 0.000 1.028 114 A CB 0.776 19.812 19.000 0.060 0.000 1.199 114 A HN -0.110 7.893 8.150 0.118 0.218 0.499 115 H N -2.087 117.055 119.070 0.120 0.000 1.829 115 H HA 0.181 4.792 4.556 0.091 0.000 0.154 115 H C 0.104 175.472 175.328 0.067 0.000 0.995 115 H CA 2.437 58.551 56.048 0.110 0.000 0.966 115 H CB 2.005 31.867 29.762 0.167 0.000 0.844 115 H HN 0.484 8.864 8.280 0.311 0.087 0.340 116 c N -0.353 118.375 118.600 0.213 0.000 2.564 116 c HA 0.135 4.633 4.570 -0.120 0.000 0.281 116 c C 0.894 175.063 174.090 0.132 0.000 1.314 116 c CA 1.398 57.730 56.329 0.006 0.000 1.706 116 c CB 0.496 42.724 42.510 -0.470 0.000 2.109 116 c HN 0.166 8.533 8.230 0.451 0.133 0.502 117 Q N -0.418 119.588 119.800 0.343 0.000 2.892 117 Q HA -0.116 4.348 4.340 0.206 0.000 0.237 117 Q C -1.027 175.031 176.000 0.096 0.000 1.157 117 Q CA 1.278 57.211 55.803 0.216 0.000 0.939 117 Q CB -2.300 26.539 28.738 0.167 0.000 1.715 117 Q HN -0.278 8.351 8.270 0.598 0.000 0.451 118 N N -0.606 118.125 118.700 0.052 0.000 2.406 118 N HA 0.101 4.853 4.740 0.020 0.000 0.271 118 N C -0.172 175.335 175.510 -0.005 0.000 0.917 118 N CA 0.845 53.903 53.050 0.013 0.000 0.905 118 N CB 3.036 41.515 38.487 -0.013 0.000 1.767 118 N HN 0.616 8.945 8.380 0.041 0.076 0.863 119 R N -0.085 120.400 120.500 -0.024 0.000 3.076 119 R HA 0.293 4.625 4.340 -0.013 0.000 0.239 119 R C -1.887 174.398 176.300 -0.025 0.000 1.392 119 R CA -1.025 55.060 56.100 -0.026 0.000 1.044 119 R CB 2.498 32.773 30.300 -0.041 0.000 1.389 119 R HN -0.513 7.734 8.270 -0.038 0.000 0.498 120 D N 0.693 121.082 120.400 -0.019 0.000 2.411 120 D HA 0.082 4.713 4.640 -0.015 0.000 0.225 120 D C -0.563 175.727 176.300 -0.017 0.000 1.156 120 D CA 0.052 54.044 54.000 -0.013 0.000 0.874 120 D CB 0.051 40.851 40.800 -0.000 0.000 1.034 120 D HN 0.277 8.638 8.370 -0.015 0.000 0.502 121 L N 6.130 127.326 121.223 -0.044 0.000 2.791 121 L HA 0.231 4.576 4.340 0.008 0.000 0.239 121 L C 0.472 177.344 176.870 0.005 0.000 1.203 121 L CA -0.671 54.142 54.840 -0.045 0.000 1.002 121 L CB 0.334 42.288 42.059 -0.174 0.000 1.295 121 L HN 0.345 8.537 8.230 -0.063 0.000 0.504 122 S N 1.606 117.312 115.700 0.011 0.000 2.453 122 S HA -0.324 4.155 4.470 0.015 0.000 0.231 122 S C 0.921 175.558 174.600 0.062 0.000 1.005 122 S CA 2.873 61.089 58.200 0.027 0.000 0.949 122 S CB -0.143 63.066 63.200 0.015 0.000 0.774 122 S HN -0.342 8.039 8.310 0.003 -0.070 0.510 123 Q N 0.262 120.104 119.800 0.070 0.000 2.437 123 Q HA -0.258 4.107 4.340 0.041 0.000 0.210 123 Q C 0.809 176.860 176.000 0.084 0.000 0.972 123 Q CA 1.972 57.813 55.803 0.063 0.000 0.903 123 Q CB -0.377 28.390 28.738 0.049 0.000 0.967 123 Q HN 0.323 8.607 8.270 0.062 0.023 0.486 124 Y N -2.682 117.607 120.300 -0.020 0.000 2.337 124 Y HA -0.249 4.298 4.550 -0.004 0.000 0.293 124 Y C 0.891 176.789 175.900 -0.002 0.000 1.123 124 Y CA 2.492 60.583 58.100 -0.015 0.000 1.201 124 Y CB 1.141 39.577 38.460 -0.040 0.000 1.011 124 Y HN -0.679 7.566 8.280 0.243 0.181 0.545 125 I N -10.153 110.504 120.570 0.145 0.000 3.339 125 I HA 0.101 4.329 4.170 0.096 0.000 0.285 125 I C -0.033 176.116 176.117 0.053 0.000 1.201 125 I CA 0.230 61.587 61.300 0.096 0.000 1.434 125 I CB 1.383 39.442 38.000 0.099 0.000 1.152 125 I HN -0.845 7.344 8.210 0.143 0.107 0.443 126 R N 2.745 123.272 120.500 0.045 0.000 2.347 126 R HA -0.173 4.185 4.340 0.030 0.000 0.304 126 R C -0.524 175.783 176.300 0.011 0.000 1.072 126 R CA 1.432 57.549 56.100 0.028 0.000 0.980 126 R CB -0.392 29.924 30.300 0.027 0.000 0.986 126 R HN -0.020 8.178 8.270 0.057 0.106 0.448 127 N N 2.034 120.739 118.700 0.008 0.000 2.882 127 N HA -0.224 4.517 4.740 0.001 0.000 0.249 127 N C -0.178 175.325 175.510 -0.012 0.000 1.079 127 N CA 1.146 54.195 53.050 -0.002 0.000 0.800 127 N CB -0.927 37.556 38.487 -0.007 0.000 1.124 127 N HN 0.395 8.784 8.380 0.014 0.000 0.557 128 c N -1.149 117.448 118.600 -0.005 0.000 2.485 128 c HA 0.011 4.559 4.570 -0.037 0.000 0.278 128 c C 0.336 174.426 174.090 -0.000 0.000 1.356 128 c CA 0.865 57.187 56.329 -0.011 0.000 1.747 128 c CB 0.376 42.891 42.510 0.007 0.000 2.001 128 c HN -0.292 7.921 8.230 0.009 0.022 0.501 129 G N -0.468 108.338 108.800 0.009 0.000 2.247 129 G HA2 -0.182 3.781 3.960 0.006 0.000 0.111 129 G HA3 -0.182 3.781 3.960 0.005 0.000 0.111 129 G C -1.006 173.904 174.900 0.018 0.000 1.045 129 G CA -0.352 44.754 45.100 0.009 0.000 0.715 129 G HN 0.067 8.365 8.290 0.013 0.000 0.485 130 V N 0.000 119.929 119.914 0.025 0.000 2.409 130 V HA 0.000 4.140 4.120 0.033 0.000 0.244 130 V CA 0.000 62.319 62.300 0.031 0.000 1.235 130 V CB 0.000 31.849 31.823 0.044 0.000 1.184 130 V HN 0.000 8.205 8.190 0.025 0.000 0.556