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 1ael_1_A DATA FIRST_RESID 1 DATA SEQUENCE AFDGTWKVDR NENYEKFMEK MGINVVKRKL GAHDNLKLTI TQEGNKFTVK DATA SEQUENCE ESSNFRNIDV VFELGVDFAY SLADGTELTG TWTMEGNKLV GKFKRVDNGK DATA SEQUENCE ELIAVREISG NELIQTYTYE GVEAKRIFKK E 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 A HA 0.000 4.399 4.320 0.132 0.000 0.244 1 A C 0.000 177.710 177.584 0.210 0.000 1.274 1 A CA 0.000 52.117 52.037 0.132 0.000 0.836 1 A CB 0.000 19.102 19.000 0.169 0.000 0.831 2 F N -4.363 115.727 119.950 0.234 0.000 1.939 2 F HA -0.082 4.607 4.527 0.269 0.000 0.467 2 F C -1.906 174.061 175.800 0.278 0.000 0.897 2 F CA 0.392 58.537 58.000 0.241 0.000 0.731 2 F CB 1.256 40.242 39.000 -0.024 0.000 1.378 2 F HN 0.043 8.595 8.300 0.420 0.000 0.425 3 D N -1.079 119.450 120.400 0.215 0.000 2.433 3 D HA 0.289 4.973 4.640 -0.089 -0.098 0.255 3 D C 0.762 176.981 176.300 -0.134 0.000 1.226 3 D CA -0.194 53.791 54.000 -0.024 0.000 1.015 3 D CB 0.704 41.438 40.800 -0.111 0.000 1.091 3 D HN -0.306 8.166 8.370 0.170 0.000 0.527 4 G N -0.061 108.618 108.800 -0.203 0.000 2.938 4 G HA2 -0.287 3.524 3.960 -0.248 0.000 0.234 4 G HA3 -0.287 3.395 3.960 -0.462 0.000 0.234 4 G C -1.655 173.041 174.900 -0.339 0.000 1.707 4 G CA -0.098 44.811 45.100 -0.318 0.000 1.299 4 G HN 0.524 8.721 8.290 -0.156 0.000 0.515 5 T N 0.030 114.215 114.554 -0.615 0.000 2.853 5 T HA 0.228 4.453 4.350 -0.209 0.000 0.311 5 T C -2.707 171.452 174.700 -0.902 0.000 1.307 5 T CA -1.351 60.456 62.100 -0.488 0.000 1.019 5 T CB 2.607 71.272 68.868 -0.339 0.000 1.264 5 T HN -0.453 7.192 8.240 -0.991 0.000 0.497 6 W N -1.876 119.412 121.300 -0.019 0.000 3.079 6 W HA 0.036 4.661 4.660 -0.058 0.000 0.329 6 W C -2.634 173.962 176.519 0.127 0.000 1.181 6 W CA -0.129 57.234 57.345 0.031 0.000 1.160 6 W CB 3.310 32.818 29.460 0.080 0.000 1.423 6 W HN -0.105 8.112 8.180 0.062 0.000 0.566 7 K N -4.538 116.188 120.400 0.542 0.000 1.707 7 K HA 0.261 5.023 4.320 0.292 -0.267 0.288 7 K C -2.392 174.388 176.600 0.300 0.000 0.837 7 K CA -1.229 55.265 56.287 0.345 0.000 0.495 7 K CB 2.125 34.788 32.500 0.273 0.000 2.907 7 K HN -0.120 8.579 8.250 0.707 -0.025 1.026 8 V N -1.741 118.292 119.914 0.199 0.000 2.939 8 V HA 0.083 4.397 4.120 0.149 -0.105 0.320 8 V C -1.344 174.755 176.094 0.009 0.000 1.101 8 V CA -0.700 61.681 62.300 0.135 0.000 1.345 8 V CB 1.234 33.175 31.823 0.198 0.000 1.079 8 V HN 0.111 8.396 8.190 0.158 0.000 0.549 9 D N 0.898 121.302 120.400 0.007 0.000 2.191 9 D HA -0.295 4.313 4.640 -0.052 0.000 0.190 9 D C -0.096 176.135 176.300 -0.114 0.000 1.007 9 D CA 2.720 56.682 54.000 -0.064 0.000 0.865 9 D CB 0.609 41.336 40.800 -0.122 0.000 0.929 9 D HN 0.165 8.507 8.370 0.077 0.074 0.447 10 R N -4.992 115.455 120.500 -0.087 0.000 2.905 10 R HA 0.200 4.487 4.340 -0.088 0.000 0.260 10 R C -2.500 173.778 176.300 -0.037 0.000 1.086 10 R CA -1.823 54.235 56.100 -0.071 0.000 0.978 10 R CB 2.437 32.704 30.300 -0.055 0.000 1.215 10 R HN -0.264 7.950 8.270 -0.068 0.015 0.480 11 N N -2.441 116.255 118.700 -0.007 0.000 2.599 11 N HA 0.156 5.150 4.740 0.205 -0.132 0.283 11 N C -1.366 174.230 175.510 0.143 0.000 1.160 11 N CA -0.432 52.667 53.050 0.081 0.000 0.869 11 N CB 2.016 40.400 38.487 -0.172 0.000 1.448 11 N HN 0.043 8.421 8.380 -0.004 0.000 0.535 12 E N 2.810 123.114 120.200 0.174 0.000 2.191 12 E HA 0.234 4.657 4.350 0.121 0.000 0.274 12 E C 0.213 176.925 176.600 0.187 0.000 0.948 12 E CA -1.476 55.007 56.400 0.139 0.000 0.802 12 E CB 2.541 32.288 29.700 0.080 0.000 1.137 12 E HN 0.845 9.206 8.360 0.186 0.110 0.397 13 N N -1.608 117.197 118.700 0.175 0.000 2.678 13 N HA -0.426 4.422 4.740 0.179 0.000 0.250 13 N C -0.777 174.890 175.510 0.262 0.000 1.136 13 N CA 1.845 55.012 53.050 0.196 0.000 0.757 13 N CB -0.859 37.727 38.487 0.165 0.000 1.135 13 N HN 0.638 9.104 8.380 0.144 0.000 0.565 14 Y N -1.630 118.758 120.300 0.145 0.000 2.243 14 Y HA -0.349 4.296 4.550 0.158 0.000 0.293 14 Y C 1.173 177.186 175.900 0.188 0.000 1.124 14 Y CA 2.986 61.189 58.100 0.171 0.000 1.159 14 Y CB 0.102 38.646 38.460 0.141 0.000 1.008 14 Y HN 0.053 8.493 8.280 0.369 0.060 0.527 15 E N -0.771 119.657 120.200 0.380 0.000 2.072 15 E HA -0.398 4.107 4.350 0.258 0.000 0.191 15 E C 1.881 178.554 176.600 0.121 0.000 0.985 15 E CA 3.311 59.849 56.400 0.231 0.000 0.801 15 E CB -0.599 29.192 29.700 0.152 0.000 0.750 15 E HN 0.394 8.952 8.360 0.331 0.000 0.452 16 K N -2.383 118.096 120.400 0.131 0.000 2.288 16 K HA -0.203 4.144 4.320 0.045 0.000 0.201 16 K C 2.164 178.772 176.600 0.014 0.000 1.048 16 K CA 2.621 58.961 56.287 0.088 0.000 0.956 16 K CB -0.463 32.122 32.500 0.140 0.000 0.746 16 K HN 0.218 8.573 8.250 0.174 0.000 0.461 17 F N 0.188 120.034 119.950 -0.174 0.000 2.293 17 F HA -0.162 3.838 4.527 -0.878 0.000 0.297 17 F C 0.295 175.646 175.800 -0.749 0.000 1.089 17 F CA 2.699 60.362 58.000 -0.561 0.000 1.377 17 F CB 0.149 38.918 39.000 -0.385 0.000 1.051 17 F HN -0.720 7.559 8.300 0.215 0.150 0.511 18 M N -0.585 118.578 119.600 -0.729 0.000 2.134 18 M HA -0.271 3.567 4.480 -1.070 0.000 0.262 18 M C 2.256 178.259 176.300 -0.496 0.000 1.076 18 M CA 3.431 58.307 55.300 -0.706 0.000 1.143 18 M CB 0.336 32.797 32.600 -0.230 0.000 1.346 18 M HN -0.727 7.413 8.290 -0.210 0.024 0.421 19 E N 1.057 121.079 120.200 -0.296 0.000 2.065 19 E HA -0.347 4.152 4.350 -0.151 -0.240 0.201 19 E C 2.802 179.270 176.600 -0.219 0.000 1.016 19 E CA 3.549 59.833 56.400 -0.193 0.000 0.818 19 E CB -0.266 29.376 29.700 -0.096 0.000 0.749 19 E HN -0.168 8.065 8.360 -0.211 0.000 0.453 20 K N -2.539 117.700 120.400 -0.268 0.000 2.281 20 K HA -0.247 4.022 4.320 -0.085 0.000 0.203 20 K C 2.509 178.976 176.600 -0.223 0.000 1.046 20 K CA 2.345 58.519 56.287 -0.190 0.000 0.938 20 K CB -0.412 32.054 32.500 -0.057 0.000 0.737 20 K HN -0.611 7.447 8.250 -0.319 0.000 0.458 21 M N -6.518 112.871 119.600 -0.352 0.000 2.541 21 M HA 0.064 4.408 4.480 -0.226 0.000 0.252 21 M C 0.236 176.407 176.300 -0.214 0.000 1.125 21 M CA 0.539 55.661 55.300 -0.297 0.000 1.091 21 M CB 0.600 32.956 32.600 -0.407 0.000 1.420 21 M HN -0.576 7.389 8.290 -0.475 0.040 0.486 22 G N -3.769 104.911 108.800 -0.200 0.000 2.234 22 G HA2 -0.190 3.700 3.960 -0.116 0.000 0.153 22 G HA3 -0.190 3.690 3.960 -0.133 0.000 0.153 22 G C -0.769 174.044 174.900 -0.146 0.000 1.013 22 G CA -0.488 44.525 45.100 -0.146 0.000 0.712 22 G HN -0.170 7.808 8.290 -0.224 0.178 0.491 23 I N 2.686 123.148 120.570 -0.180 0.000 2.471 23 I HA -0.141 3.935 4.170 -0.157 0.000 0.294 23 I C -0.459 175.594 176.117 -0.107 0.000 1.123 23 I CA -1.108 60.096 61.300 -0.159 0.000 1.336 23 I CB -2.406 35.479 38.000 -0.192 0.000 1.430 23 I HN -0.656 7.418 8.210 -0.226 0.000 0.533 24 N N 8.174 126.823 118.700 -0.085 0.000 2.285 24 N HA -0.038 4.671 4.740 -0.052 0.000 0.262 24 N C 1.201 176.687 175.510 -0.039 0.000 1.299 24 N CA 0.220 53.237 53.050 -0.056 0.000 0.930 24 N CB 1.070 39.529 38.487 -0.047 0.000 1.157 24 N HN -0.404 7.921 8.380 -0.092 0.000 0.532 25 V N -1.917 117.985 119.914 -0.021 0.000 2.720 25 V HA -0.247 3.875 4.120 0.003 0.000 0.256 25 V C 1.068 177.165 176.094 0.006 0.000 1.082 25 V CA 2.847 65.145 62.300 -0.003 0.000 1.101 25 V CB -0.455 31.370 31.823 0.004 0.000 0.693 25 V HN 0.365 8.542 8.190 -0.022 0.000 0.479 26 V N -2.458 117.453 119.914 -0.005 0.000 2.660 26 V HA -0.302 3.828 4.120 0.016 0.000 0.257 26 V C 0.713 176.823 176.094 0.026 0.000 1.088 26 V CA 2.637 64.939 62.300 0.004 0.000 1.106 26 V CB -1.433 30.381 31.823 -0.016 0.000 0.686 26 V HN 0.063 8.198 8.190 -0.018 0.044 0.481 27 K N -2.198 118.211 120.400 0.014 0.000 2.167 27 K HA -0.098 4.274 4.320 0.086 0.000 0.203 27 K C 2.139 178.803 176.600 0.106 0.000 1.052 27 K CA 0.611 56.931 56.287 0.055 0.000 0.956 27 K CB -0.469 32.038 32.500 0.012 0.000 0.735 27 K HN -0.650 7.536 8.250 -0.007 0.060 0.451 28 R N -1.053 119.487 120.500 0.067 0.000 2.200 28 R HA -0.273 4.110 4.340 0.072 0.000 0.234 28 R C 1.095 177.436 176.300 0.069 0.000 1.127 28 R CA 2.445 58.584 56.100 0.064 0.000 0.989 28 R CB 0.008 30.334 30.300 0.042 0.000 0.869 28 R HN 0.180 8.327 8.270 0.042 0.149 0.459 29 K N -0.555 119.891 120.400 0.077 0.000 2.502 29 K HA 0.011 4.365 4.320 0.058 0.000 0.244 29 K C -0.977 175.690 176.600 0.111 0.000 1.249 29 K CA -1.446 54.886 56.287 0.076 0.000 1.193 29 K CB -2.350 30.189 32.500 0.066 0.000 1.674 29 K HN -0.584 7.538 8.250 0.077 0.175 0.302 30 L N -2.062 119.222 121.223 0.102 0.000 2.939 30 L HA -0.300 4.087 4.340 0.079 0.000 0.705 30 L C -0.928 176.068 176.870 0.209 0.000 1.098 30 L CA 0.550 55.452 54.840 0.104 0.000 1.347 30 L CB -2.116 39.979 42.059 0.061 0.000 1.956 30 L HN -0.242 7.982 8.230 0.082 0.056 0.922 31 G N -2.576 106.359 108.800 0.226 0.000 5.068 31 G HA2 0.080 4.370 3.960 0.550 0.000 0.218 31 G HA3 0.080 4.403 3.960 0.439 -0.099 0.218 31 G C -1.546 173.483 174.900 0.215 0.000 0.891 31 G CA 0.231 45.561 45.100 0.384 0.000 0.776 31 G HN 0.277 8.657 8.290 0.151 0.000 0.284 32 A N -0.463 122.419 122.820 0.103 0.000 1.949 32 A HA -0.021 4.270 4.320 -0.048 0.000 0.200 32 A C -0.435 177.106 177.584 -0.072 0.000 1.832 32 A CA 0.303 52.342 52.037 0.004 0.000 1.004 32 A CB 0.073 19.103 19.000 0.049 0.000 1.102 32 A HN -0.392 7.824 8.150 0.108 0.000 0.595 33 H N 0.039 119.069 119.070 -0.068 0.000 2.489 33 H HA -0.308 4.195 4.556 -0.088 0.000 0.293 33 H C -0.830 174.448 175.328 -0.084 0.000 1.066 33 H CA 1.832 57.837 56.048 -0.073 0.000 1.305 33 H CB -0.140 29.597 29.762 -0.042 0.000 1.386 33 H HN 0.256 8.624 8.280 0.146 0.000 0.551 34 D N -2.304 118.066 120.400 -0.051 0.000 2.249 34 D HA -0.094 4.489 4.640 -0.095 0.000 0.269 34 D C -0.549 175.672 176.300 -0.132 0.000 1.220 34 D CA -0.017 53.919 54.000 -0.108 0.000 1.016 34 D CB 0.536 41.252 40.800 -0.139 0.000 1.133 34 D HN -0.336 8.086 8.370 0.037 -0.030 0.533 35 N N -1.134 117.524 118.700 -0.070 0.000 5.617 35 N HA -0.295 4.589 4.740 0.145 -0.057 0.380 35 N C -1.839 173.700 175.510 0.049 0.000 1.335 35 N CA 1.114 54.199 53.050 0.059 0.000 2.459 35 N CB 0.151 38.688 38.487 0.083 0.000 0.592 35 N HN 0.283 8.619 8.380 -0.146 -0.043 0.666 36 L N -8.590 112.709 121.223 0.128 0.000 3.221 36 L HA 0.241 4.640 4.340 0.098 0.000 0.225 36 L C -1.799 175.177 176.870 0.176 0.000 1.129 36 L CA -0.321 54.590 54.840 0.118 0.000 1.498 36 L CB 0.615 42.715 42.059 0.068 0.000 1.612 36 L HN -0.054 8.289 8.230 0.190 0.000 0.492 37 K N 2.499 122.990 120.400 0.152 0.000 1.916 37 K HA -0.225 4.408 4.320 0.214 -0.185 0.229 37 K C 1.233 177.956 176.600 0.205 0.000 1.141 37 K CA 0.409 56.798 56.287 0.171 0.000 1.235 37 K CB -1.500 31.062 32.500 0.104 0.000 1.022 37 K HN 0.061 8.379 8.250 0.113 0.000 0.309 38 L N 3.937 125.325 121.223 0.276 0.000 2.013 38 L HA -0.305 4.216 4.340 0.302 0.000 0.212 38 L C -0.371 176.657 176.870 0.264 0.000 1.073 38 L CA 2.408 57.430 54.840 0.303 0.000 0.753 38 L CB -0.170 42.098 42.059 0.349 0.000 0.890 38 L HN 0.401 8.798 8.230 0.302 0.014 0.432 39 T N -3.196 111.536 114.554 0.295 0.000 0.541 39 T HA -0.431 4.105 4.350 0.196 -0.069 0.774 39 T C -1.069 173.760 174.700 0.216 0.000 0.992 39 T CA 2.214 64.437 62.100 0.206 0.000 4.077 39 T CB -0.226 68.688 68.868 0.077 0.000 2.303 39 T HN -0.330 8.025 8.240 0.371 0.108 0.398 40 I N 2.021 122.690 120.570 0.164 0.000 2.582 40 I HA 0.090 4.263 4.170 0.006 0.000 0.292 40 I C -2.075 173.977 176.117 -0.107 0.000 1.066 40 I CA -0.832 60.498 61.300 0.050 0.000 1.053 40 I CB 3.668 41.759 38.000 0.150 0.000 1.241 40 I HN 0.128 8.368 8.210 0.049 0.000 0.421 41 T N 5.846 120.299 114.554 -0.169 0.000 2.881 41 T HA 0.200 4.463 4.350 -0.145 0.000 0.291 41 T C -2.067 172.542 174.700 -0.151 0.000 0.990 41 T CA -1.546 60.468 62.100 -0.143 0.000 0.976 41 T CB 1.488 70.305 68.868 -0.085 0.000 0.970 41 T HN 0.163 8.301 8.240 -0.169 0.000 0.438 42 Q N 5.728 125.435 119.800 -0.156 0.000 2.296 42 Q HA -0.081 4.309 4.340 0.083 0.000 0.262 42 Q C -0.977 175.095 176.000 0.121 0.000 0.981 42 Q CA 0.691 56.497 55.803 0.005 0.000 0.905 42 Q CB 0.756 29.462 28.738 -0.054 0.000 1.186 42 Q HN 0.512 8.689 8.270 -0.154 0.000 0.399 43 E N 5.939 126.273 120.200 0.223 0.000 2.431 43 E HA 0.257 4.628 4.350 0.036 0.000 0.268 43 E C -0.770 175.851 176.600 0.034 0.000 0.953 43 E CA -1.657 54.781 56.400 0.064 0.000 0.810 43 E CB 3.707 33.408 29.700 0.003 0.000 1.369 43 E HN 0.445 9.091 8.360 0.477 0.000 0.440 44 G N -0.731 108.065 108.800 -0.007 0.000 2.690 44 G HA2 -0.100 3.858 3.960 -0.005 0.000 0.294 44 G HA3 -0.100 3.849 3.960 -0.019 0.000 0.294 44 G C -0.529 174.336 174.900 -0.058 0.000 0.793 44 G CA 0.771 45.858 45.100 -0.020 0.000 1.818 44 G HN 0.174 8.457 8.290 -0.011 0.000 0.515 45 N N -1.174 117.473 118.700 -0.089 0.000 2.850 45 N HA -0.402 4.234 4.740 -0.174 0.000 0.249 45 N C -1.655 173.702 175.510 -0.256 0.000 1.060 45 N CA 1.115 54.072 53.050 -0.154 0.000 0.825 45 N CB -0.881 37.548 38.487 -0.098 0.000 1.132 45 N HN -0.191 8.139 8.380 -0.057 0.016 0.564 46 K N -3.523 116.700 120.400 -0.296 0.000 2.522 46 K HA 0.506 4.811 4.320 -0.468 -0.266 0.275 46 K C -2.492 173.883 176.600 -0.375 0.000 1.006 46 K CA -1.241 54.816 56.287 -0.384 0.000 0.890 46 K CB 3.586 35.954 32.500 -0.220 0.000 1.475 46 K HN -0.944 7.013 8.250 -0.194 0.177 0.441 47 F N -2.188 117.462 119.950 -0.501 0.000 2.671 47 F HA 0.523 5.009 4.527 -0.332 -0.158 0.332 47 F C 0.005 175.416 175.800 -0.648 0.000 1.189 47 F CA -3.104 54.587 58.000 -0.517 0.000 0.988 47 F CB 2.214 40.906 39.000 -0.513 0.000 1.258 47 F HN -0.063 7.794 8.300 -0.738 0.000 0.471 48 T N 7.394 121.841 114.554 -0.177 0.000 2.987 48 T HA 0.015 4.341 4.350 -0.259 -0.131 0.288 48 T C -0.617 174.001 174.700 -0.136 0.000 0.981 48 T CA 0.365 62.355 62.100 -0.183 0.000 1.031 48 T CB -1.101 67.703 68.868 -0.107 0.000 0.976 48 T HN 0.163 8.534 8.240 -0.074 -0.175 0.612 49 V N 2.881 122.695 119.914 -0.167 0.000 2.644 49 V HA 0.355 4.540 4.120 -0.013 -0.073 0.295 49 V C -0.751 175.359 176.094 0.027 0.000 1.053 49 V CA -3.252 59.035 62.300 -0.022 0.000 0.987 49 V CB 0.975 32.843 31.823 0.075 0.000 1.006 49 V HN 0.596 8.606 8.190 -0.302 -0.001 0.472 50 K N 4.601 125.042 120.400 0.068 0.000 3.237 50 K HA 0.132 4.475 4.320 0.039 0.000 0.182 50 K C -0.494 176.182 176.600 0.126 0.000 1.145 50 K CA 0.340 56.669 56.287 0.071 0.000 1.470 50 K CB 1.050 33.591 32.500 0.068 0.000 2.031 50 K HN -0.049 8.140 8.250 0.086 0.113 0.521 51 E N -3.547 116.743 120.200 0.150 0.000 2.454 51 E HA -0.142 4.475 4.350 0.223 -0.133 0.347 51 E C -1.642 175.064 176.600 0.177 0.000 1.029 51 E CA 0.142 56.666 56.400 0.206 0.000 1.073 51 E CB -1.114 28.740 29.700 0.257 0.000 1.225 51 E HN -0.067 8.371 8.360 0.129 0.000 0.439 52 S N 2.432 118.215 115.700 0.138 0.000 3.812 52 S HA 0.093 4.634 4.470 0.118 0.000 0.195 52 S C -0.230 174.441 174.600 0.119 0.000 1.460 52 S CA -1.199 57.069 58.200 0.112 0.000 1.052 52 S CB -1.097 62.147 63.200 0.074 0.000 1.385 52 S HN -0.383 8.004 8.310 0.128 0.000 0.490 53 S N 3.564 119.366 115.700 0.170 0.000 2.680 53 S HA -0.125 4.474 4.470 0.141 -0.044 0.249 53 S C 0.232 174.873 174.600 0.067 0.000 1.358 53 S CA 0.290 58.592 58.200 0.170 0.000 0.963 53 S CB 0.454 63.831 63.200 0.294 0.000 0.984 53 S HN -0.276 8.081 8.310 0.210 0.079 0.584 54 N N -0.172 118.483 118.700 -0.076 0.000 2.652 54 N HA -0.110 4.509 4.740 -0.202 0.000 0.259 54 N C -1.652 173.473 175.510 -0.641 0.000 1.240 54 N CA 0.333 53.154 53.050 -0.382 0.000 0.951 54 N CB -0.803 37.353 38.487 -0.552 0.000 1.281 54 N HN 0.377 8.810 8.380 -0.034 -0.074 0.507 55 F N -2.844 117.156 119.950 0.083 0.000 1.752 55 F HA 0.090 4.657 4.527 0.066 0.000 0.241 55 F C -0.338 175.509 175.800 0.079 0.000 1.241 55 F CA 0.681 58.728 58.000 0.078 0.000 1.308 55 F CB 1.516 40.572 39.000 0.094 0.000 1.944 55 F HN -0.522 7.784 8.300 0.148 0.082 0.212 56 R N 1.918 122.636 120.500 0.364 0.000 3.256 56 R HA 0.170 4.620 4.340 0.184 0.000 0.263 56 R C -1.126 175.274 176.300 0.166 0.000 1.388 56 R CA -1.528 54.705 56.100 0.221 0.000 1.580 56 R CB -0.680 29.744 30.300 0.207 0.000 1.255 56 R HN 0.095 8.627 8.270 0.437 0.000 0.640 57 N N 4.165 122.944 118.700 0.131 0.000 2.315 57 N HA -0.221 4.580 4.740 0.102 0.000 0.270 57 N C -1.209 174.342 175.510 0.068 0.000 1.329 57 N CA 1.558 54.663 53.050 0.092 0.000 0.860 57 N CB 0.098 38.624 38.487 0.066 0.000 1.095 57 N HN -0.138 8.271 8.380 0.134 0.052 0.487 58 I N 4.484 125.091 120.570 0.062 0.000 2.581 58 I HA -0.015 4.164 4.170 0.015 0.000 0.312 58 I C -2.775 173.360 176.117 0.030 0.000 2.084 58 I CA -0.754 60.564 61.300 0.029 0.000 0.936 58 I CB 3.215 41.221 38.000 0.009 0.000 1.527 58 I HN -0.338 7.920 8.210 0.079 0.000 0.666 59 D N -0.518 119.880 120.400 -0.003 0.000 2.527 59 D HA 0.225 4.920 4.640 0.030 -0.037 0.233 59 D C -1.916 174.363 176.300 -0.035 0.000 1.063 59 D CA -1.538 52.460 54.000 -0.003 0.000 0.880 59 D CB 2.148 42.936 40.800 -0.020 0.000 1.457 59 D HN -0.192 8.165 8.370 -0.022 0.000 0.475 60 V N 0.621 120.530 119.914 -0.009 0.000 2.487 60 V HA 0.253 4.328 4.120 -0.074 0.000 0.298 60 V C -1.955 174.137 176.094 -0.002 0.000 1.028 60 V CA -1.000 61.298 62.300 -0.003 0.000 0.860 60 V CB 2.728 34.572 31.823 0.035 0.000 0.991 60 V HN 1.000 9.091 8.190 0.023 0.113 0.427 61 V N 6.171 126.073 119.914 -0.021 0.000 2.540 61 V HA 0.671 4.733 4.120 -0.471 -0.224 0.302 61 V C -1.412 174.704 176.094 0.036 0.000 1.035 61 V CA -2.443 59.755 62.300 -0.171 0.000 0.873 61 V CB 2.672 34.416 31.823 -0.131 0.000 0.992 61 V HN 0.072 8.247 8.190 -0.025 0.000 0.428 62 F N 3.908 123.812 119.950 -0.077 0.000 2.630 62 F HA 0.372 4.948 4.527 0.081 0.000 0.325 62 F C -0.623 175.095 175.800 -0.136 0.000 1.184 62 F CA -1.306 56.661 58.000 -0.055 0.000 1.011 62 F CB 2.148 41.056 39.000 -0.154 0.000 1.268 62 F HN -0.319 7.356 8.300 -1.042 0.000 0.480 63 E N 4.724 124.930 120.200 0.010 0.000 2.214 63 E HA -0.181 4.209 4.350 -0.160 -0.136 0.291 63 E C -0.455 176.101 176.600 -0.073 0.000 1.137 63 E CA 0.057 56.411 56.400 -0.077 0.000 1.175 63 E CB -2.067 27.608 29.700 -0.041 0.000 1.071 63 E HN 0.300 8.714 8.360 0.089 0.000 0.467 64 L N 1.107 122.259 121.223 -0.118 0.000 3.565 64 L HA -0.311 4.012 4.340 -0.029 0.000 0.574 64 L C -0.237 176.630 176.870 -0.006 0.000 1.024 64 L CA 1.182 55.973 54.840 -0.083 0.000 1.050 64 L CB -1.198 40.737 42.059 -0.206 0.000 1.049 64 L HN 0.042 8.084 8.230 -0.246 0.040 0.689 65 G N 0.930 109.758 108.800 0.047 0.000 2.683 65 G HA2 -0.177 4.039 3.960 -0.002 0.000 0.234 65 G HA3 -0.177 3.763 3.960 -0.032 0.000 0.234 65 G C -0.769 174.075 174.900 -0.092 0.000 1.135 65 G CA -0.530 44.556 45.100 -0.022 0.000 0.975 65 G HN 0.055 8.428 8.290 0.138 0.000 0.511 66 V N -3.374 116.436 119.914 -0.173 0.000 3.093 66 V HA 0.403 4.366 4.120 -0.263 0.000 0.320 66 V C -1.916 173.832 176.094 -0.577 0.000 1.093 66 V CA -3.320 58.758 62.300 -0.371 0.000 1.016 66 V CB 2.634 34.211 31.823 -0.410 0.000 1.096 66 V HN -0.639 7.467 8.190 -0.139 0.000 0.452 67 D N -0.652 119.327 120.400 -0.701 0.000 2.414 67 D HA 0.330 4.961 4.640 -0.320 -0.183 0.232 67 D C -1.341 174.606 176.300 -0.590 0.000 1.070 67 D CA -0.990 52.705 54.000 -0.508 0.000 0.839 67 D CB 0.394 41.069 40.800 -0.208 0.000 1.079 67 D HN -0.106 7.882 8.370 -0.636 0.000 0.521 68 F N 1.067 121.063 119.950 0.077 0.000 2.585 68 F HA 0.102 4.671 4.527 0.069 0.000 0.319 68 F C -0.556 175.327 175.800 0.138 0.000 1.165 68 F CA -1.163 56.891 58.000 0.090 0.000 0.949 68 F CB 3.416 42.458 39.000 0.070 0.000 1.218 68 F HN -0.284 7.941 8.300 -0.124 0.000 0.453 69 A N 5.899 128.894 122.820 0.292 0.000 2.906 69 A HA -0.064 4.370 4.320 0.189 0.000 0.289 69 A C -1.598 176.147 177.584 0.269 0.000 1.675 69 A CA -0.176 51.990 52.037 0.215 0.000 1.372 69 A CB -1.308 17.775 19.000 0.139 0.000 1.091 69 A HN 0.517 8.835 8.150 0.281 0.000 0.579 70 Y N 5.810 126.203 120.300 0.156 0.000 2.478 70 Y HA 0.041 4.652 4.550 0.100 0.000 0.329 70 Y C -1.543 174.417 175.900 0.099 0.000 0.967 70 Y CA -2.122 56.059 58.100 0.135 0.000 1.255 70 Y CB 1.147 39.724 38.460 0.195 0.000 1.103 70 Y HN -0.171 8.311 8.280 0.377 0.025 0.497 71 S N 6.583 122.161 115.700 -0.204 0.000 2.509 71 S HA -0.214 4.314 4.470 -0.247 -0.206 0.287 71 S C 0.134 174.323 174.600 -0.685 0.000 1.248 71 S CA 0.565 58.560 58.200 -0.342 0.000 1.089 71 S CB 0.643 63.723 63.200 -0.200 0.000 0.900 71 S HN 0.343 8.652 8.310 -0.003 0.000 0.496 72 L N 7.163 128.065 121.223 -0.534 0.000 2.774 72 L HA -0.171 3.830 4.340 -0.565 0.000 0.279 72 L C -0.356 176.276 176.870 -0.398 0.000 1.137 72 L CA 0.477 55.027 54.840 -0.484 0.000 1.021 72 L CB -1.292 40.522 42.059 -0.409 0.000 1.366 72 L HN 0.025 8.030 8.230 -0.375 0.000 0.471 73 A N 7.442 130.047 122.820 -0.358 0.000 1.897 73 A HA -0.404 3.834 4.320 -0.137 0.000 0.251 73 A C -0.773 176.676 177.584 -0.224 0.000 1.288 73 A CA 1.369 53.287 52.037 -0.198 0.000 0.747 73 A CB -2.003 16.957 19.000 -0.066 0.000 1.182 73 A HN 0.497 8.341 8.150 -0.511 0.000 0.292 74 D N -4.072 116.203 120.400 -0.209 0.000 2.911 74 D HA -0.334 4.226 4.640 -0.135 0.000 0.199 74 D C 0.157 176.353 176.300 -0.174 0.000 1.041 74 D CA 2.346 56.243 54.000 -0.172 0.000 1.013 74 D CB -0.369 40.330 40.800 -0.169 0.000 1.093 74 D HN -0.129 8.118 8.370 -0.206 0.000 0.431 75 G N -0.969 107.699 108.800 -0.219 0.000 2.752 75 G HA2 -0.110 3.633 3.960 -0.190 0.000 0.209 75 G HA3 -0.110 3.693 3.960 -0.262 0.000 0.209 75 G C -0.521 174.285 174.900 -0.158 0.000 1.392 75 G CA 1.778 46.752 45.100 -0.210 0.000 0.873 75 G HN -0.146 7.805 8.290 -0.264 0.181 0.586 76 T N -2.946 111.513 114.554 -0.158 0.000 3.265 76 T HA 0.081 4.380 4.350 -0.084 0.000 0.263 76 T C -1.341 173.310 174.700 -0.082 0.000 0.862 76 T CA 0.700 62.738 62.100 -0.104 0.000 0.900 76 T CB 1.699 70.515 68.868 -0.086 0.000 1.260 76 T HN -0.106 8.015 8.240 -0.198 0.000 0.547 77 E N -2.029 118.108 120.200 -0.104 0.000 1.266 77 E HA 0.140 4.486 4.350 -0.021 -0.009 0.163 77 E C -2.321 174.254 176.600 -0.041 0.000 2.131 77 E CA -0.430 55.944 56.400 -0.043 0.000 1.259 77 E CB 1.938 31.640 29.700 0.003 0.000 1.317 77 E HN -0.534 7.737 8.360 -0.149 0.000 0.757 78 L N -2.352 118.898 121.223 0.046 0.000 4.728 78 L HA -0.006 4.458 4.340 0.072 -0.081 0.433 78 L C -1.300 175.673 176.870 0.171 0.000 1.143 78 L CA -0.275 54.616 54.840 0.086 0.000 1.219 78 L CB -0.548 41.558 42.059 0.079 0.000 1.785 78 L HN 0.280 8.552 8.230 0.071 0.000 0.680 79 T N 0.827 115.455 114.554 0.124 0.000 4.160 79 T HA 0.017 4.552 4.350 0.137 -0.103 0.200 79 T C 1.642 176.376 174.700 0.056 0.000 0.730 79 T CA 0.155 62.317 62.100 0.104 0.000 2.369 79 T CB 0.714 69.626 68.868 0.074 0.000 2.049 79 T HN -0.320 7.977 8.240 0.096 0.000 0.309 80 G N 1.701 110.513 108.800 0.020 0.000 2.699 80 G HA2 -0.379 3.564 3.960 -0.028 0.000 0.351 80 G HA3 -0.379 3.802 3.960 -0.040 -0.245 0.351 80 G C -1.205 173.653 174.900 -0.070 0.000 1.191 80 G CA 1.494 46.577 45.100 -0.029 0.000 0.953 80 G HN 0.508 8.816 8.290 0.030 0.000 0.557 81 T N -1.455 113.057 114.554 -0.071 0.000 2.663 81 T HA 0.342 4.919 4.350 0.017 -0.217 0.297 81 T C -2.413 172.370 174.700 0.138 0.000 1.505 81 T CA -1.251 60.849 62.100 0.000 0.000 1.024 81 T CB 1.718 70.541 68.868 -0.075 0.000 1.865 81 T HN -0.508 7.651 8.240 -0.136 0.000 0.453 82 W N -3.178 117.966 121.300 -0.259 0.000 2.955 82 W HA 0.318 4.904 4.660 -0.205 -0.049 0.428 82 W C -1.718 174.730 176.519 -0.120 0.000 1.041 82 W CA -0.259 56.953 57.345 -0.221 0.000 1.220 82 W CB 1.934 31.203 29.460 -0.319 0.000 1.459 82 W HN -0.114 8.137 8.180 0.118 0.000 0.618 83 T N -7.863 106.862 114.554 0.286 0.000 2.638 83 T HA -0.029 4.401 4.350 0.132 0.000 0.259 83 T C -2.295 172.520 174.700 0.192 0.000 1.878 83 T CA 0.089 62.284 62.100 0.159 0.000 0.988 83 T CB 0.831 69.732 68.868 0.055 0.000 2.176 83 T HN -0.208 8.295 8.240 0.438 0.000 0.475 84 M N -4.123 115.565 119.600 0.148 0.000 3.007 84 M HA 0.465 5.184 4.480 0.227 -0.103 0.306 84 M C -1.658 174.736 176.300 0.155 0.000 1.315 84 M CA -1.066 54.365 55.300 0.217 0.000 0.883 84 M CB 3.758 36.553 32.600 0.325 0.000 1.944 84 M HN -0.120 8.214 8.290 0.074 0.000 0.501 85 E N -1.148 119.166 120.200 0.190 0.000 4.126 85 E HA 0.031 4.441 4.350 0.100 0.000 0.198 85 E C 0.211 176.899 176.600 0.147 0.000 1.093 85 E CA -0.260 56.219 56.400 0.132 0.000 1.471 85 E CB 0.743 30.505 29.700 0.103 0.000 1.190 85 E HN 0.071 8.606 8.360 0.271 -0.012 0.407 86 G N 2.171 111.086 108.800 0.191 0.000 5.155 86 G HA2 -0.340 3.741 3.960 0.203 0.000 0.239 86 G HA3 -0.340 3.702 3.960 0.137 0.000 0.239 86 G C -0.174 174.877 174.900 0.251 0.000 1.409 86 G CA 1.039 46.253 45.100 0.191 0.000 0.927 86 G HN -0.018 8.397 8.290 0.208 0.000 0.710 87 N N 2.798 121.607 118.700 0.182 0.000 2.268 87 N HA -0.030 4.801 4.740 0.150 0.000 0.204 87 N C -1.612 173.975 175.510 0.130 0.000 1.124 87 N CA 0.233 53.364 53.050 0.135 0.000 0.838 87 N CB 1.236 39.748 38.487 0.041 0.000 0.994 87 N HN 0.109 8.520 8.380 0.139 0.052 0.489 88 K N -4.170 116.402 120.400 0.287 0.000 2.578 88 K HA 0.095 4.685 4.320 0.273 -0.106 0.263 88 K C -1.486 175.328 176.600 0.356 0.000 0.973 88 K CA -1.159 55.294 56.287 0.277 0.000 0.909 88 K CB 1.417 33.985 32.500 0.113 0.000 1.326 88 K HN -0.780 7.589 8.250 0.322 0.074 0.440 89 L N 1.688 123.213 121.223 0.504 0.000 2.332 89 L HA -0.239 4.422 4.340 0.366 -0.102 0.219 89 L C -0.118 176.894 176.870 0.237 0.000 1.199 89 L CA 1.290 56.371 54.840 0.401 0.000 0.830 89 L CB 0.467 42.820 42.059 0.490 0.000 1.192 89 L HN 0.477 9.212 8.230 0.741 -0.061 0.571 90 V N -5.068 114.964 119.914 0.196 0.000 3.113 90 V HA 0.168 4.324 4.120 0.060 0.000 0.252 90 V C 0.945 177.008 176.094 -0.052 0.000 1.681 90 V CA 0.498 62.840 62.300 0.070 0.000 1.042 90 V CB 2.205 34.048 31.823 0.034 0.000 0.922 90 V HN 0.450 8.816 8.190 0.294 0.000 0.407 91 G N -0.110 108.618 108.800 -0.120 0.000 2.674 91 G HA2 -0.527 2.359 3.960 -1.755 0.000 0.236 91 G HA3 -0.527 2.992 3.960 -0.738 -0.002 0.236 91 G C -0.385 173.994 174.900 -0.868 0.000 1.178 91 G CA 0.893 45.491 45.100 -0.837 0.000 0.721 91 G HN 0.005 8.412 8.290 0.194 0.000 0.515 92 K N -1.954 118.179 120.400 -0.446 0.000 2.104 92 K HA -0.368 3.474 4.320 -0.797 0.000 0.393 92 K C -1.401 174.869 176.600 -0.549 0.000 1.666 92 K CA 2.082 57.953 56.287 -0.693 0.000 0.850 92 K CB -0.083 31.999 32.500 -0.697 0.000 1.151 92 K HN 0.214 8.148 8.250 -0.267 0.155 0.823 93 F N -7.197 112.695 119.950 -0.096 0.000 4.027 93 F HA 0.040 4.510 4.527 -0.094 0.000 0.316 93 F C -1.245 174.538 175.800 -0.029 0.000 0.943 93 F CA -0.564 57.393 58.000 -0.071 0.000 0.790 93 F CB 1.775 40.744 39.000 -0.052 0.000 1.770 93 F HN -0.024 7.410 8.300 -1.443 0.000 0.458 94 K N -1.215 119.462 120.400 0.461 0.000 2.897 94 K HA -0.157 4.253 4.320 0.150 0.000 0.249 94 K C -0.664 176.009 176.600 0.122 0.000 1.218 94 K CA -0.461 55.975 56.287 0.249 0.000 0.703 94 K CB -0.985 31.665 32.500 0.251 0.000 1.726 94 K HN 0.249 8.720 8.250 0.368 0.000 0.517 95 R N -2.039 118.513 120.500 0.087 0.000 1.728 95 R HA -0.208 4.315 4.340 0.057 -0.149 0.114 95 R C -0.720 175.591 176.300 0.018 0.000 0.568 95 R CA 1.327 57.447 56.100 0.035 0.000 1.747 95 R CB 0.013 30.301 30.300 -0.020 0.000 0.506 95 R HN 0.155 8.486 8.270 0.102 0.000 0.707 96 V N -4.968 114.939 119.914 -0.011 0.000 3.236 96 V HA 0.063 4.183 4.120 -0.000 0.000 0.254 96 V C -0.579 175.499 176.094 -0.028 0.000 1.761 96 V CA 0.675 62.969 62.300 -0.010 0.000 1.017 96 V CB 1.506 33.327 31.823 -0.003 0.000 0.911 96 V HN -0.176 7.994 8.190 -0.034 0.000 0.374 97 D N -0.980 119.390 120.400 -0.049 0.000 2.389 97 D HA -0.211 4.402 4.640 -0.046 0.000 0.221 97 D C 0.188 176.464 176.300 -0.041 0.000 0.974 97 D CA 2.298 56.267 54.000 -0.053 0.000 0.923 97 D CB 0.339 41.092 40.800 -0.077 0.000 0.892 97 D HN 0.074 8.406 8.370 -0.063 0.000 0.518 98 N N -5.475 113.204 118.700 -0.034 0.000 2.595 98 N HA -0.048 4.674 4.740 -0.029 0.000 0.345 98 N C -1.511 173.981 175.510 -0.030 0.000 0.571 98 N CA 0.375 53.407 53.050 -0.032 0.000 1.467 98 N CB 1.227 39.692 38.487 -0.037 0.000 1.701 98 N HN -0.568 7.702 8.380 -0.031 0.091 1.779 99 G N 0.356 109.131 108.800 -0.042 0.000 3.181 99 G HA2 -0.112 3.833 3.960 -0.025 0.000 0.230 99 G HA3 -0.112 3.813 3.960 -0.058 0.000 0.230 99 G C -2.416 172.400 174.900 -0.140 0.000 2.154 99 G CA -0.188 44.877 45.100 -0.059 0.000 1.020 99 G HN -0.247 8.017 8.290 -0.044 0.000 0.494 100 K N -1.657 118.670 120.400 -0.122 0.000 2.318 100 K HA -0.056 4.175 4.320 -0.148 0.000 0.243 100 K C -0.880 175.475 176.600 -0.407 0.000 1.047 100 K CA -0.514 55.677 56.287 -0.161 0.000 0.937 100 K CB 1.404 33.896 32.500 -0.013 0.000 1.225 100 K HN -0.375 7.839 8.250 -0.061 0.000 0.506 101 E N -1.895 118.149 120.200 -0.260 0.000 4.230 101 E HA 0.134 4.370 4.350 -0.190 0.000 0.218 101 E C -0.778 175.952 176.600 0.217 0.000 1.140 101 E CA -0.431 55.782 56.400 -0.312 0.000 1.405 101 E CB 0.370 29.482 29.700 -0.980 0.000 1.193 101 E HN -0.320 8.011 8.360 -0.048 0.000 0.423 102 L N -0.630 120.771 121.223 0.296 0.000 2.010 102 L HA -0.394 4.365 4.340 0.619 -0.048 0.219 102 L C 0.521 177.588 176.870 0.330 0.000 1.077 102 L CA 3.399 58.486 54.840 0.412 0.000 0.773 102 L CB 0.336 42.553 42.059 0.262 0.000 0.892 102 L HN 0.104 8.469 8.230 0.224 0.000 0.436 103 I N -6.773 113.932 120.570 0.226 0.000 6.379 103 I HA -0.497 3.856 4.170 -0.020 -0.195 0.126 103 I C -0.873 175.221 176.117 -0.039 0.000 1.821 103 I CA -0.031 61.323 61.300 0.090 0.000 2.063 103 I CB -2.990 35.130 38.000 0.200 0.000 3.472 103 I HN -0.642 7.740 8.210 0.253 -0.019 0.177 104 A N 0.411 123.147 122.820 -0.139 0.000 2.899 104 A HA -0.261 4.048 4.320 -0.194 -0.106 0.290 104 A C -0.521 176.916 177.584 -0.245 0.000 1.768 104 A CA 0.539 52.474 52.037 -0.170 0.000 1.304 104 A CB -0.783 18.035 19.000 -0.303 0.000 0.990 104 A HN 0.050 8.067 8.150 -0.207 0.008 0.596 105 V N 2.776 122.582 119.914 -0.180 0.000 4.510 105 V HA -0.196 4.072 4.120 0.108 -0.083 0.153 105 V C 1.254 177.358 176.094 0.016 0.000 1.194 105 V CA -0.085 62.207 62.300 -0.013 0.000 1.217 105 V CB 0.393 32.207 31.823 -0.014 0.000 1.157 105 V HN 0.250 8.281 8.190 -0.241 0.014 0.363 106 R N -5.059 115.438 120.500 -0.005 0.000 1.609 106 R HA -0.155 4.215 4.340 -0.155 -0.123 0.141 106 R C -0.376 175.840 176.300 -0.140 0.000 0.699 106 R CA 0.950 57.029 56.100 -0.035 0.000 2.942 106 R CB 0.392 30.807 30.300 0.192 0.000 1.009 106 R HN 0.019 8.272 8.270 -0.028 0.000 0.525 107 E N -1.686 118.523 120.200 0.014 0.000 4.361 107 E HA -0.414 3.947 4.350 0.085 0.040 0.195 107 E C -0.322 175.916 176.600 -0.603 0.000 1.320 107 E CA 2.561 58.904 56.400 -0.094 0.000 2.239 107 E CB -0.241 29.373 29.700 -0.143 0.000 1.897 107 E HN 0.163 8.576 8.360 0.205 0.070 0.308 108 I N -0.822 119.346 120.570 -0.671 0.000 7.932 108 I HA -0.383 3.401 4.170 -0.639 0.002 0.126 108 I C -2.627 173.170 176.117 -0.535 0.000 1.847 108 I CA 0.620 61.404 61.300 -0.861 0.000 2.038 108 I CB -0.439 36.553 38.000 -1.680 0.000 3.738 108 I HN 0.425 8.328 8.210 -0.433 0.047 0.169 109 S N 9.569 125.082 115.700 -0.311 0.000 2.614 109 S HA 0.163 4.528 4.470 -0.174 0.000 0.259 109 S C -0.582 173.956 174.600 -0.103 0.000 1.118 109 S CA -1.093 57.001 58.200 -0.177 0.000 1.065 109 S CB 1.257 64.376 63.200 -0.135 0.000 1.121 109 S HN 0.066 8.197 8.310 -0.299 0.000 0.458 110 G N 5.143 113.907 108.800 -0.060 0.000 2.505 110 G HA2 -0.314 3.656 3.960 0.016 0.000 0.191 110 G HA3 -0.314 3.641 3.960 -0.009 0.000 0.191 110 G C -1.221 173.690 174.900 0.018 0.000 0.542 110 G CA 0.281 45.377 45.100 -0.007 0.000 0.917 110 G HN 0.038 8.288 8.290 -0.067 0.000 0.336 111 N N -0.172 118.579 118.700 0.086 0.000 2.482 111 N HA -0.338 4.570 4.740 0.281 0.000 0.288 111 N C -2.061 173.513 175.510 0.106 0.000 1.319 111 N CA 0.912 54.054 53.050 0.154 0.000 0.671 111 N CB 0.430 38.975 38.487 0.096 0.000 0.911 111 N HN -0.003 8.441 8.380 0.107 0.000 0.531 112 E N -2.938 117.378 120.200 0.193 0.000 2.310 112 E HA 0.125 4.446 4.350 -0.048 0.000 0.264 112 E C -2.353 174.149 176.600 -0.162 0.000 1.309 112 E CA -1.066 55.324 56.400 -0.017 0.000 0.900 112 E CB 1.397 30.986 29.700 -0.185 0.000 1.496 112 E HN -0.368 8.245 8.360 0.422 0.000 0.433 113 L N -2.851 118.194 121.223 -0.298 0.000 2.377 113 L HA 0.098 4.165 4.340 -0.624 -0.102 0.312 113 L C -0.679 176.047 176.870 -0.240 0.000 1.224 113 L CA -0.473 54.114 54.840 -0.423 0.000 0.725 113 L CB 0.847 42.692 42.059 -0.357 0.000 0.972 113 L HN 0.261 8.356 8.230 -0.224 0.000 0.513 114 I N -0.826 119.606 120.570 -0.230 0.000 3.188 114 I HA -0.355 3.718 4.170 -0.162 0.000 0.309 114 I C 0.431 176.421 176.117 -0.213 0.000 1.161 114 I CA 0.691 61.880 61.300 -0.184 0.000 1.904 114 I CB -2.948 34.959 38.000 -0.155 0.000 1.609 114 I HN 0.061 8.114 8.210 -0.263 0.000 0.907 115 Q N 4.644 124.281 119.800 -0.271 0.000 2.325 115 Q HA -0.374 3.770 4.340 -0.394 -0.041 0.211 115 Q C 0.274 175.895 176.000 -0.633 0.000 0.988 115 Q CA 2.102 57.611 55.803 -0.490 0.000 0.887 115 Q CB -0.376 28.021 28.738 -0.568 0.000 0.915 115 Q HN 0.460 8.580 8.270 -0.218 0.019 0.440 116 T N -1.957 112.371 114.554 -0.377 0.000 2.914 116 T HA -0.413 3.966 4.350 -0.158 -0.124 0.436 116 T C -1.248 173.326 174.700 -0.210 0.000 0.775 116 T CA 1.204 63.167 62.100 -0.229 0.000 2.838 116 T CB -1.988 66.805 68.868 -0.126 0.000 1.395 116 T HN 0.062 8.069 8.240 -0.283 0.063 0.460 117 Y N 0.979 121.125 120.300 -0.256 0.000 2.454 117 Y HA 0.207 4.860 4.550 -0.113 -0.171 0.345 117 Y C 0.653 176.547 175.900 -0.011 0.000 0.970 117 Y CA -2.605 55.355 58.100 -0.233 0.000 1.204 117 Y CB -0.236 37.825 38.460 -0.665 0.000 1.122 117 Y HN -0.631 7.469 8.280 -0.378 -0.047 0.514 118 T N 9.118 123.794 114.554 0.203 0.000 3.383 118 T HA 0.148 4.687 4.350 0.145 -0.102 0.324 118 T C 0.139 174.914 174.700 0.125 0.000 1.822 118 T CA -1.824 60.361 62.100 0.142 0.000 1.424 118 T CB -1.830 67.053 68.868 0.026 0.000 1.093 118 T HN 0.359 8.692 8.240 0.155 0.000 0.748 119 Y N 0.669 121.046 120.300 0.128 0.000 2.556 119 Y HA -0.325 4.327 4.550 -0.021 -0.114 0.290 119 Y C -0.249 175.627 175.900 -0.040 0.000 1.149 119 Y CA 1.516 59.635 58.100 0.032 0.000 1.329 119 Y CB -0.186 38.283 38.460 0.015 0.000 0.975 119 Y HN -0.761 7.972 8.280 0.844 0.053 0.561 120 E N -1.749 118.034 120.200 -0.695 0.000 2.772 120 E HA -0.051 4.097 4.350 -0.338 0.000 0.123 120 E C -0.587 175.769 176.600 -0.407 0.000 0.834 120 E CA -0.054 56.006 56.400 -0.567 0.000 1.437 120 E CB -1.049 28.233 29.700 -0.696 0.000 0.941 120 E HN -0.476 7.428 8.360 -0.658 0.060 0.416 121 G N -1.394 107.221 108.800 -0.308 0.000 2.138 121 G HA2 -0.289 3.595 3.960 -0.127 0.000 0.193 121 G HA3 -0.289 3.577 3.960 -0.158 0.000 0.193 121 G C -0.653 174.159 174.900 -0.147 0.000 0.998 121 G CA 0.202 45.192 45.100 -0.182 0.000 0.668 121 G HN -0.026 8.091 8.290 -0.288 0.000 0.516 122 V N -0.618 119.193 119.914 -0.171 0.000 2.840 122 V HA 0.048 4.151 4.120 -0.028 0.000 0.234 122 V C -0.626 175.490 176.094 0.037 0.000 1.159 122 V CA -0.458 61.816 62.300 -0.043 0.000 1.194 122 V CB 1.632 33.466 31.823 0.018 0.000 0.971 122 V HN -0.581 7.442 8.190 -0.279 0.000 0.494 123 E N -3.431 116.824 120.200 0.091 0.000 7.553 123 E HA -0.439 4.156 4.350 0.112 -0.177 0.436 123 E C -1.965 174.692 176.600 0.094 0.000 0.418 123 E CA 0.106 56.559 56.400 0.088 0.000 0.779 123 E CB 0.286 29.997 29.700 0.018 0.000 0.959 123 E HN -0.211 8.213 8.360 0.107 0.000 0.263 124 A N 4.965 127.822 122.820 0.062 0.000 2.311 124 A HA 0.694 5.213 4.320 0.091 -0.144 0.306 124 A C -1.403 176.181 177.584 -0.000 0.000 1.189 124 A CA -1.182 50.887 52.037 0.053 0.000 0.791 124 A CB 2.247 21.144 19.000 -0.172 0.000 1.172 124 A HN 0.152 8.326 8.150 0.061 0.013 0.481 125 K N 4.662 125.087 120.400 0.041 0.000 2.007 125 K HA 0.429 4.711 4.320 -0.064 0.000 0.251 125 K C -0.918 175.716 176.600 0.056 0.000 0.799 125 K CA -0.934 55.343 56.287 -0.017 0.000 0.656 125 K CB 2.685 35.120 32.500 -0.109 0.000 1.646 125 K HN -0.097 8.204 8.250 0.085 0.000 0.479 126 R N -3.211 117.285 120.500 -0.008 0.000 1.520 126 R HA -0.012 4.310 4.340 -0.030 0.000 0.042 126 R C -1.195 175.052 176.300 -0.089 0.000 0.819 126 R CA 0.704 56.790 56.100 -0.024 0.000 3.528 126 R CB 1.180 31.484 30.300 0.006 0.000 0.708 126 R HN 0.334 8.572 8.270 -0.053 0.000 0.583 127 I N -4.574 115.950 120.570 -0.077 0.000 1.625 127 I HA -0.164 3.970 4.170 -0.060 0.000 0.310 127 I C -1.470 174.589 176.117 -0.098 0.000 3.203 127 I CA -0.272 60.954 61.300 -0.124 0.000 1.063 127 I CB 0.157 37.993 38.000 -0.275 0.000 2.595 127 I HN -0.151 8.053 8.210 -0.011 0.000 0.696 128 F N 1.624 121.608 119.950 0.057 0.000 2.684 128 F HA -0.157 4.675 4.527 0.178 -0.198 0.334 128 F C -1.427 174.469 175.800 0.159 0.000 1.170 128 F CA 0.258 58.359 58.000 0.168 0.000 1.376 128 F CB 0.350 39.574 39.000 0.373 0.000 1.056 128 F HN 0.119 8.535 8.300 0.194 0.000 0.632 129 K N -1.498 119.294 120.400 0.653 0.000 2.374 129 K HA -0.069 4.536 4.320 0.475 0.000 0.202 129 K C -0.747 176.128 176.600 0.458 0.000 1.040 129 K CA -0.788 55.780 56.287 0.468 0.000 1.085 129 K CB 0.406 33.030 32.500 0.205 0.000 0.873 129 K HN 0.065 8.759 8.250 0.619 -0.073 0.539 130 K N 0.454 121.136 120.400 0.470 0.000 2.391 130 K HA -0.392 3.857 4.320 -0.138 -0.012 0.248 130 K C -1.117 175.411 176.600 -0.120 0.000 1.167 130 K CA 1.677 57.894 56.287 -0.117 0.000 1.152 130 K CB 0.226 32.216 32.500 -0.850 0.000 0.674 130 K HN -0.445 8.281 8.250 0.858 0.038 0.397 131 E N 0.000 120.048 120.200 -0.254 0.000 2.725 131 E HA 0.000 4.276 4.350 -0.124 0.000 0.291 131 E CA 0.000 56.298 56.400 -0.170 0.000 0.976 131 E CB 0.000 29.660 29.700 -0.067 0.000 0.812 131 E HN 0.000 8.049 8.360 -0.409 0.066 0.440