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 1iou_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRIYYIGVFR SGGEKALELS EVKDLSQFGF FERSSVGQFM TFFAETVASR DATA SEQUENCE TGAGERQSIE EGNYIGHVYA RSEGICGVLI TDKQYPVRPA YTLLNKILDE DATA SEQUENCE YLVAHPKEEW ADVTETNDAL KMKQLDTYIS KYQDPSQADA 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 4.525 4.480 0.075 0.000 0.227 1 M C 0.000 176.313 176.300 0.022 0.000 1.140 1 M CA 0.000 55.318 55.300 0.030 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 R N -2.231 118.238 120.500 -0.053 0.000 2.510 2 R HA 0.529 5.149 4.340 0.007 -0.275 0.287 2 R C -1.031 175.058 176.300 -0.352 0.000 1.084 2 R CA -1.216 54.796 56.100 -0.148 0.000 0.934 2 R CB 3.103 33.255 30.300 -0.247 0.000 1.201 2 R HN -0.480 7.736 8.270 -0.090 0.000 0.431 3 I N 3.217 123.696 120.570 -0.152 0.000 2.892 3 I HA -0.306 3.673 4.170 -0.318 0.000 0.287 3 I C -1.970 174.006 176.117 -0.235 0.000 1.205 3 I CA 1.146 62.298 61.300 -0.245 0.000 1.409 3 I CB 1.062 38.955 38.000 -0.178 0.000 1.367 3 I HN 0.069 8.318 8.210 0.065 0.000 0.597 4 Y N 3.763 124.157 120.300 0.157 0.000 2.701 4 Y HA 0.161 4.968 4.550 0.259 -0.102 0.275 4 Y C -1.283 174.803 175.900 0.310 0.000 1.133 4 Y CA -0.294 57.984 58.100 0.297 0.000 1.241 4 Y CB 2.819 41.581 38.460 0.504 0.000 1.389 4 Y HN -0.137 8.217 8.280 0.123 0.000 0.486 5 Y N -2.009 118.449 120.300 0.264 0.000 2.534 5 Y HA 0.365 5.035 4.550 0.200 0.000 0.345 5 Y C -2.731 173.239 175.900 0.118 0.000 1.031 5 Y CA -1.241 56.972 58.100 0.188 0.000 1.022 5 Y CB 3.956 42.524 38.460 0.180 0.000 1.292 5 Y HN 0.076 8.484 8.280 0.396 0.109 0.459 6 I N 0.152 120.503 120.570 -0.365 0.000 3.102 6 I HA 0.298 4.578 4.170 0.183 0.000 0.310 6 I C -2.287 173.631 176.117 -0.331 0.000 1.246 6 I CA -1.179 60.050 61.300 -0.118 0.000 0.979 6 I CB 5.118 43.091 38.000 -0.045 0.000 1.267 6 I HN 0.413 7.963 8.210 -1.100 0.000 0.451 7 G N 0.081 108.895 108.800 0.023 0.000 2.327 7 G HA2 0.208 4.089 3.960 -0.131 0.000 0.291 7 G HA3 0.208 4.223 3.960 -0.053 -0.087 0.291 7 G C -2.792 172.104 174.900 -0.006 0.000 1.290 7 G CA 0.738 45.813 45.100 -0.042 0.000 0.857 7 G HN -0.122 8.239 8.290 0.119 0.000 0.520 8 V N -1.427 118.291 119.914 -0.326 0.000 3.102 8 V HA 0.383 4.579 4.120 0.001 -0.075 0.312 8 V C -1.854 173.809 176.094 -0.719 0.000 1.135 8 V CA -2.524 59.600 62.300 -0.292 0.000 1.022 8 V CB 2.473 34.117 31.823 -0.299 0.000 1.056 8 V HN 0.565 8.332 8.190 -0.488 0.130 0.436 9 F N 0.614 120.491 119.950 -0.121 0.000 2.604 9 F HA 0.492 5.310 4.527 -0.051 -0.322 0.316 9 F C -1.453 174.271 175.800 -0.126 0.000 1.136 9 F CA -1.005 56.944 58.000 -0.085 0.000 0.989 9 F CB 4.700 43.674 39.000 -0.044 0.000 1.258 9 F HN 0.403 8.598 8.300 0.022 0.118 0.451 10 R N 2.906 123.441 120.500 0.058 0.000 2.196 10 R HA 0.217 4.622 4.340 -0.029 -0.083 0.340 10 R C -0.261 176.075 176.300 0.060 0.000 1.043 10 R CA -1.654 54.459 56.100 0.020 0.000 0.883 10 R CB 0.953 31.271 30.300 0.030 0.000 1.078 10 R HN 0.161 8.374 8.270 0.075 0.102 0.462 11 S N 8.069 123.793 115.700 0.040 0.000 2.973 11 S HA -0.236 4.248 4.470 0.023 0.000 0.357 11 S C 0.613 175.233 174.600 0.034 0.000 1.159 11 S CA 1.276 59.493 58.200 0.028 0.000 1.423 11 S CB -0.964 62.243 63.200 0.013 0.000 1.115 11 S HN 0.649 8.974 8.310 0.024 0.000 0.563 12 G N 2.597 111.419 108.800 0.036 0.000 3.782 12 G HA2 0.182 4.166 3.960 0.039 0.000 0.288 12 G HA3 0.182 4.164 3.960 0.044 0.004 0.288 12 G C -0.846 174.066 174.900 0.021 0.000 1.300 12 G CA -0.644 44.477 45.100 0.036 0.000 1.261 12 G HN -0.249 8.065 8.290 0.039 0.000 0.591 13 G N 2.002 110.809 108.800 0.011 0.000 2.650 13 G HA2 -0.513 3.448 3.960 0.001 0.000 0.264 13 G HA3 -0.513 3.450 3.960 0.005 0.000 0.264 13 G C 0.444 175.338 174.900 -0.011 0.000 1.263 13 G CA 1.008 46.109 45.100 0.002 0.000 0.960 13 G HN -0.209 7.999 8.290 0.013 0.090 0.548 14 E N 3.464 123.657 120.200 -0.012 0.000 2.285 14 E HA -0.140 4.191 4.350 -0.033 0.000 0.194 14 E C -0.734 175.845 176.600 -0.035 0.000 0.997 14 E CA 0.949 57.334 56.400 -0.025 0.000 0.845 14 E CB 0.653 30.341 29.700 -0.020 0.000 0.782 14 E HN 0.127 8.484 8.360 -0.005 0.000 0.491 15 K N -2.227 118.162 120.400 -0.018 0.000 2.328 15 K HA 0.184 4.476 4.320 -0.048 0.000 0.246 15 K C -2.149 174.453 176.600 0.003 0.000 0.955 15 K CA -1.816 54.461 56.287 -0.017 0.000 0.817 15 K CB 3.100 35.605 32.500 0.008 0.000 1.208 15 K HN -0.895 7.316 8.250 -0.005 0.036 0.432 16 A N 4.091 126.912 122.820 0.002 0.000 2.274 16 A HA 0.083 4.437 4.320 0.056 0.000 0.309 16 A C -1.134 176.555 177.584 0.175 0.000 1.226 16 A CA -1.121 50.955 52.037 0.064 0.000 0.853 16 A CB 0.874 19.865 19.000 -0.016 0.000 1.146 16 A HN 0.251 8.381 8.150 -0.033 0.000 0.518 17 L N 4.298 125.617 121.223 0.160 0.000 2.513 17 L HA 0.038 4.454 4.340 0.126 0.000 0.272 17 L C 0.428 177.404 176.870 0.178 0.000 1.187 17 L CA -0.238 54.688 54.840 0.144 0.000 0.895 17 L CB 1.608 43.725 42.059 0.096 0.000 1.147 17 L HN 0.388 8.578 8.230 0.124 0.114 0.483 18 E N 5.549 125.831 120.200 0.137 0.000 2.323 18 E HA -0.135 4.188 4.350 -0.045 0.000 0.313 18 E C -0.694 175.834 176.600 -0.120 0.000 1.236 18 E CA -0.260 56.148 56.400 0.013 0.000 1.333 18 E CB -2.403 27.349 29.700 0.085 0.000 1.138 18 E HN 0.304 8.742 8.360 0.130 0.000 0.492 19 L N 0.818 121.928 121.223 -0.189 0.000 1.941 19 L HA -0.327 4.047 4.340 0.056 0.000 0.224 19 L C 0.717 177.543 176.870 -0.074 0.000 1.081 19 L CA 2.793 57.587 54.840 -0.076 0.000 0.784 19 L CB 0.416 42.374 42.059 -0.169 0.000 0.894 19 L HN 0.291 8.331 8.230 -0.211 0.063 0.436 20 S N -7.360 108.204 115.700 -0.226 0.000 2.549 20 S HA 0.173 4.583 4.470 -0.099 0.000 0.280 20 S C -2.067 172.379 174.600 -0.258 0.000 1.109 20 S CA -1.002 57.103 58.200 -0.159 0.000 0.905 20 S CB 2.784 65.950 63.200 -0.058 0.000 1.081 20 S HN -0.645 7.292 8.310 -0.428 0.116 0.477 21 E N 4.676 124.791 120.200 -0.142 0.000 2.265 21 E HA 0.351 4.614 4.350 -0.145 0.000 0.262 21 E C -2.566 173.933 176.600 -0.168 0.000 0.889 21 E CA -0.577 55.763 56.400 -0.101 0.000 0.789 21 E CB 3.885 33.650 29.700 0.108 0.000 1.221 21 E HN -0.043 8.147 8.360 -0.096 0.112 0.414 22 V N 5.753 125.428 119.914 -0.398 0.000 2.604 22 V HA 0.419 4.450 4.120 -0.148 0.000 0.305 22 V C -2.350 173.488 176.094 -0.426 0.000 1.043 22 V CA -2.478 59.645 62.300 -0.296 0.000 0.888 22 V CB 2.938 34.644 31.823 -0.194 0.000 0.995 22 V HN 0.929 8.732 8.190 -0.646 0.000 0.429 23 K N 6.353 126.684 120.400 -0.115 0.000 2.221 23 K HA 0.357 4.701 4.320 0.040 0.000 0.243 23 K C -1.566 175.106 176.600 0.121 0.000 0.968 23 K CA -1.176 55.142 56.287 0.053 0.000 0.846 23 K CB 2.567 35.176 32.500 0.182 0.000 1.141 23 K HN 0.203 8.425 8.250 -0.046 0.000 0.434 24 D N 1.009 121.558 120.400 0.248 0.000 2.479 24 D HA 0.260 5.005 4.640 0.175 0.000 0.246 24 D C -1.845 174.689 176.300 0.389 0.000 1.336 24 D CA -0.111 54.045 54.000 0.261 0.000 0.967 24 D CB 2.435 43.378 40.800 0.239 0.000 1.275 24 D HN 0.462 9.041 8.370 0.348 0.000 0.577 25 L N 3.401 124.765 121.223 0.235 0.000 2.457 25 L HA 0.330 4.657 4.340 -0.021 0.000 0.252 25 L C -0.139 176.646 176.870 -0.141 0.000 1.132 25 L CA -0.552 54.364 54.840 0.126 0.000 0.938 25 L CB 0.285 42.574 42.059 0.382 0.000 1.246 25 L HN 0.026 8.357 8.230 0.168 0.000 0.476 26 S N 1.849 117.386 115.700 -0.271 0.000 2.325 26 S HA -0.196 4.211 4.470 -0.106 0.000 0.214 26 S C 1.096 175.535 174.600 -0.268 0.000 1.031 26 S CA 2.191 60.278 58.200 -0.188 0.000 0.972 26 S CB 0.411 63.553 63.200 -0.096 0.000 0.908 26 S HN 0.204 8.362 8.310 -0.253 0.000 0.453 27 Q N -0.063 119.472 119.800 -0.442 0.000 2.245 27 Q HA -0.074 4.187 4.340 -0.131 0.000 0.201 27 Q C 0.110 176.036 176.000 -0.124 0.000 0.955 27 Q CA 1.464 57.116 55.803 -0.252 0.000 0.870 27 Q CB 0.376 29.036 28.738 -0.130 0.000 0.945 27 Q HN 0.234 8.143 8.270 -0.601 0.000 0.461 28 F N 0.034 119.989 119.950 0.008 0.000 2.651 28 F HA -0.003 4.524 4.527 -0.000 0.000 0.347 28 F C 0.041 175.821 175.800 -0.034 0.000 1.284 28 F CA -2.612 55.383 58.000 -0.009 0.000 1.175 28 F CB -2.217 36.773 39.000 -0.017 0.000 1.542 28 F HN -0.392 7.118 8.300 -1.271 0.027 0.661 29 G N 1.565 110.377 108.800 0.021 0.000 2.335 29 G HA2 -0.193 3.611 3.960 -0.260 0.000 0.285 29 G HA3 -0.193 3.502 3.960 -0.442 0.000 0.285 29 G C -0.415 174.389 174.900 -0.161 0.000 1.448 29 G CA -0.350 44.608 45.100 -0.237 0.000 1.070 29 G HN -0.334 7.964 8.290 0.053 0.023 0.564 30 F N -4.487 115.381 119.950 -0.136 0.000 2.811 30 F HA 0.088 4.533 4.527 -0.137 0.000 0.292 30 F C -1.323 174.183 175.800 -0.490 0.000 1.240 30 F CA -1.900 55.925 58.000 -0.291 0.000 1.422 30 F CB -1.990 36.776 39.000 -0.389 0.000 1.045 30 F HN 0.159 7.536 8.300 -1.539 0.000 0.512 31 F N -1.403 118.707 119.950 0.267 0.000 2.533 31 F HA 0.113 4.749 4.527 0.183 0.000 0.313 31 F C 1.027 176.884 175.800 0.095 0.000 0.834 31 F CA 0.873 58.986 58.000 0.188 0.000 1.061 31 F CB 1.879 40.992 39.000 0.189 0.000 0.915 31 F HN -0.569 7.716 8.300 0.188 0.128 0.693 32 E N 0.967 121.330 120.200 0.273 0.000 2.431 32 E HA 0.264 4.659 4.350 0.075 0.000 0.200 32 E C 2.282 178.945 176.600 0.105 0.000 0.995 32 E CA 0.388 56.868 56.400 0.134 0.000 0.915 32 E CB 0.211 29.985 29.700 0.124 0.000 0.930 32 E HN -0.304 8.228 8.360 0.287 0.000 0.496 33 R N 0.696 121.308 120.500 0.187 0.000 2.117 33 R HA -0.373 4.140 4.340 0.289 0.000 0.243 33 R C 1.992 178.365 176.300 0.122 0.000 1.143 33 R CA 4.079 60.296 56.100 0.194 0.000 0.968 33 R CB -0.242 30.158 30.300 0.167 0.000 0.863 33 R HN -0.234 8.153 8.270 0.195 0.000 0.444 34 S N -3.313 112.445 115.700 0.097 0.000 2.335 34 S HA -0.208 4.308 4.470 0.077 0.000 0.217 34 S C 1.765 176.386 174.600 0.035 0.000 1.032 34 S CA 3.535 61.777 58.200 0.070 0.000 0.985 34 S CB -0.506 62.735 63.200 0.068 0.000 0.896 34 S HN 0.171 8.537 8.310 0.113 0.012 0.445 35 S N 2.458 118.161 115.700 0.004 0.000 2.351 35 S HA -0.333 4.112 4.470 -0.042 0.000 0.220 35 S C 2.163 176.709 174.600 -0.090 0.000 1.035 35 S CA 3.329 61.494 58.200 -0.058 0.000 1.031 35 S CB -0.339 62.801 63.200 -0.100 0.000 0.928 35 S HN -0.318 8.008 8.310 0.028 0.000 0.433 36 V N 2.701 122.513 119.914 -0.171 0.000 2.282 36 V HA -0.460 3.482 4.120 -0.297 0.000 0.249 36 V C 1.907 177.981 176.094 -0.034 0.000 1.057 36 V CA 4.698 66.838 62.300 -0.267 0.000 1.032 36 V CB -0.541 30.845 31.823 -0.729 0.000 0.645 36 V HN 0.469 8.453 8.190 -0.161 0.109 0.447 37 G N -1.864 106.961 108.800 0.042 0.000 2.553 37 G HA2 -0.440 3.644 3.960 0.206 0.000 0.218 37 G HA3 -0.440 3.611 3.960 0.150 0.000 0.218 37 G C 1.005 175.989 174.900 0.140 0.000 1.195 37 G CA 2.313 47.498 45.100 0.143 0.000 0.779 37 G HN -0.398 7.909 8.290 0.028 0.000 0.577 38 Q N 1.243 121.106 119.800 0.105 0.000 2.181 38 Q HA -0.387 4.012 4.340 0.098 0.000 0.205 38 Q C 2.415 178.519 176.000 0.172 0.000 0.980 38 Q CA 2.826 58.688 55.803 0.098 0.000 0.862 38 Q CB -0.278 28.475 28.738 0.026 0.000 0.905 38 Q HN -0.468 7.847 8.270 0.076 0.000 0.429 39 F N 2.103 122.033 119.950 -0.034 0.000 2.084 39 F HA -0.324 4.240 4.527 0.061 0.000 0.296 39 F C 1.741 177.547 175.800 0.010 0.000 1.111 39 F CA 2.903 60.895 58.000 -0.014 0.000 1.224 39 F CB 0.023 38.929 39.000 -0.156 0.000 0.991 39 F HN -0.399 7.892 8.300 0.221 0.141 0.471 40 M N -1.658 117.945 119.600 0.005 0.000 2.065 40 M HA -0.423 3.906 4.480 -0.252 0.000 0.259 40 M C 2.353 178.336 176.300 -0.529 0.000 1.071 40 M CA 2.730 57.902 55.300 -0.214 0.000 1.109 40 M CB -1.470 31.154 32.600 0.041 0.000 1.313 40 M HN 0.617 8.786 8.290 0.100 0.181 0.408 41 T N 1.984 116.319 114.554 -0.366 0.000 2.595 41 T HA -0.370 3.607 4.350 -0.622 0.000 0.264 41 T C 1.665 176.308 174.700 -0.095 0.000 1.058 41 T CA 4.657 66.607 62.100 -0.251 0.000 1.166 41 T CB -0.533 68.423 68.868 0.146 0.000 0.863 41 T HN 0.164 8.354 8.240 -0.083 0.000 0.415 42 F N 2.880 122.731 119.950 -0.165 0.000 2.141 42 F HA -0.437 4.171 4.527 -0.155 -0.174 0.300 42 F C 1.126 176.724 175.800 -0.337 0.000 1.079 42 F CA 2.908 60.780 58.000 -0.214 0.000 1.264 42 F CB -0.529 38.343 39.000 -0.214 0.000 1.011 42 F HN -0.340 8.061 8.300 0.168 0.000 0.487 43 F N -1.253 118.416 119.950 -0.468 0.000 2.187 43 F HA -0.350 3.763 4.527 -0.690 0.000 0.295 43 F C 1.340 176.779 175.800 -0.602 0.000 1.091 43 F CA 3.362 60.996 58.000 -0.610 0.000 1.308 43 F CB -0.298 38.327 39.000 -0.624 0.000 1.030 43 F HN -0.518 7.674 8.300 -0.151 0.017 0.487 44 A N -0.205 122.360 122.820 -0.425 0.000 1.908 44 A HA -0.415 3.594 4.320 -0.518 0.000 0.218 44 A C 1.759 178.572 177.584 -1.284 0.000 1.181 44 A CA 3.438 55.077 52.037 -0.664 0.000 0.627 44 A CB -0.718 17.998 19.000 -0.474 0.000 0.818 44 A HN 0.601 8.305 8.150 -0.422 0.193 0.445 45 E N -3.215 116.454 120.200 -0.885 0.000 2.072 45 E HA -0.362 3.274 4.350 -1.190 0.000 0.190 45 E C 2.318 178.601 176.600 -0.527 0.000 0.982 45 E CA 2.560 58.544 56.400 -0.693 0.000 0.803 45 E CB -0.563 29.089 29.700 -0.079 0.000 0.755 45 E HN 0.505 8.457 8.360 -0.480 0.120 0.453 46 T N 2.813 117.057 114.554 -0.517 0.000 2.674 46 T HA -0.319 3.796 4.350 -0.391 0.000 0.265 46 T C 2.034 176.524 174.700 -0.351 0.000 1.039 46 T CA 4.918 66.744 62.100 -0.458 0.000 1.150 46 T CB 0.181 68.673 68.868 -0.626 0.000 0.864 46 T HN -0.557 7.269 8.240 -0.562 0.077 0.427 47 V N 0.739 120.443 119.914 -0.350 0.000 2.220 47 V HA -0.489 3.507 4.120 -0.206 0.000 0.250 47 V C 2.351 178.285 176.094 -0.267 0.000 1.056 47 V CA 3.769 65.903 62.300 -0.276 0.000 1.016 47 V CB -2.071 29.581 31.823 -0.285 0.000 0.639 47 V HN 0.408 8.265 8.190 -0.376 0.107 0.446 48 A N -1.226 121.377 122.820 -0.361 0.000 1.986 48 A HA -0.384 3.843 4.320 -0.156 0.000 0.220 48 A C 2.005 179.499 177.584 -0.151 0.000 1.171 48 A CA 3.083 54.984 52.037 -0.226 0.000 0.640 48 A CB -0.840 18.037 19.000 -0.206 0.000 0.811 48 A HN -0.426 7.387 8.150 -0.562 0.000 0.451 49 S N -2.934 112.654 115.700 -0.186 0.000 2.406 49 S HA -0.262 4.156 4.470 -0.086 0.000 0.228 49 S C 1.464 175.996 174.600 -0.113 0.000 1.020 49 S CA 2.765 60.888 58.200 -0.129 0.000 0.965 49 S CB 0.057 63.167 63.200 -0.150 0.000 0.798 49 S HN -0.806 7.201 8.310 -0.268 0.142 0.488 50 R N -0.649 119.769 120.500 -0.137 0.000 2.119 50 R HA -0.069 4.215 4.340 -0.094 0.000 0.222 50 R C 0.934 177.183 176.300 -0.086 0.000 1.088 50 R CA 1.538 57.573 56.100 -0.108 0.000 0.984 50 R CB 0.563 30.792 30.300 -0.118 0.000 0.884 50 R HN -0.095 7.830 8.270 -0.175 0.240 0.447 51 T N 1.816 116.313 114.554 -0.094 0.000 2.739 51 T HA 0.118 4.594 4.350 -0.060 -0.162 0.298 51 T C 0.733 175.404 174.700 -0.048 0.000 0.929 51 T CA 0.380 62.438 62.100 -0.070 0.000 1.014 51 T CB -0.068 68.750 68.868 -0.082 0.000 0.914 51 T HN 0.235 8.194 8.240 -0.120 0.208 0.509 52 G N 5.343 114.124 108.800 -0.033 0.000 3.530 52 G HA2 -0.009 3.940 3.960 -0.019 0.000 0.269 52 G HA3 -0.009 3.942 3.960 -0.016 0.000 0.269 52 G C -1.634 173.262 174.900 -0.007 0.000 1.314 52 G CA -1.151 43.938 45.100 -0.019 0.000 1.441 52 G HN 0.288 8.698 8.290 -0.034 -0.141 0.595 53 A N -0.599 122.217 122.820 -0.007 0.000 2.507 53 A HA -0.414 3.907 4.320 0.002 0.000 0.684 53 A C 0.307 177.896 177.584 0.009 0.000 0.218 53 A CA 0.714 52.753 52.037 0.004 0.000 0.164 53 A CB -0.432 18.577 19.000 0.015 0.000 3.954 53 A HN -0.663 7.371 8.150 -0.017 0.106 0.547 54 G N 1.198 110.008 108.800 0.016 0.000 2.179 54 G HA2 -0.363 3.613 3.960 0.027 0.000 0.260 54 G HA3 -0.363 3.609 3.960 0.020 0.000 0.260 54 G C -1.395 173.517 174.900 0.020 0.000 0.977 54 G CA 0.522 45.634 45.100 0.021 0.000 0.641 54 G HN 0.622 8.922 8.290 0.017 0.000 0.533 55 E N -2.415 117.792 120.200 0.012 0.000 2.449 55 E HA 0.251 4.615 4.350 0.025 0.000 0.278 55 E C -2.443 174.158 176.600 0.002 0.000 0.992 55 E CA -2.062 54.345 56.400 0.011 0.000 0.807 55 E CB 2.157 31.858 29.700 0.002 0.000 1.350 55 E HN -0.342 7.944 8.360 0.006 0.078 0.462 56 R N -1.596 118.906 120.500 0.002 0.000 2.832 56 R HA 0.199 4.572 4.340 -0.061 -0.069 0.271 56 R C -0.796 175.465 176.300 -0.065 0.000 0.996 56 R CA -1.127 54.954 56.100 -0.033 0.000 0.977 56 R CB 2.445 32.760 30.300 0.024 0.000 1.168 56 R HN 0.217 8.496 8.270 0.015 0.000 0.482 57 Q N 0.252 119.974 119.800 -0.130 0.000 2.421 57 Q HA 0.220 4.515 4.340 -0.075 0.000 0.280 57 Q C -2.136 173.783 176.000 -0.135 0.000 1.085 57 Q CA -1.049 54.684 55.803 -0.116 0.000 0.807 57 Q CB 4.669 33.331 28.738 -0.127 0.000 1.405 57 Q HN 0.046 8.072 8.270 -0.208 0.119 0.419 58 S N 1.453 117.088 115.700 -0.107 0.000 2.746 58 S HA 0.222 4.710 4.470 -0.209 -0.143 0.273 58 S C -1.176 173.316 174.600 -0.180 0.000 1.172 58 S CA -0.935 57.180 58.200 -0.142 0.000 1.116 58 S CB 1.014 64.192 63.200 -0.037 0.000 1.057 58 S HN 0.252 8.509 8.310 -0.088 0.000 0.483 59 I N 4.982 125.399 120.570 -0.254 0.000 2.294 59 I HA 0.027 4.079 4.170 -0.196 0.000 0.295 59 I C -0.638 175.303 176.117 -0.295 0.000 1.098 59 I CA -0.514 60.620 61.300 -0.278 0.000 1.277 59 I CB -0.252 37.509 38.000 -0.398 0.000 1.434 59 I HN -0.001 7.909 8.210 -0.294 0.124 0.498 60 E N 9.005 129.091 120.200 -0.191 0.000 2.152 60 E HA 0.279 4.699 4.350 -0.145 -0.157 0.285 60 E C -0.692 175.841 176.600 -0.110 0.000 1.043 60 E CA -0.008 56.312 56.400 -0.134 0.000 0.839 60 E CB 0.722 30.377 29.700 -0.075 0.000 1.069 60 E HN 0.353 8.624 8.360 -0.148 0.000 0.399 61 E N 5.368 125.524 120.200 -0.072 0.000 2.316 61 E HA 0.284 4.633 4.350 -0.001 0.000 0.258 61 E C 2.074 178.739 176.600 0.107 0.000 0.952 61 E CA -1.668 54.743 56.400 0.019 0.000 0.818 61 E CB 2.167 31.883 29.700 0.026 0.000 1.260 61 E HN 0.796 9.007 8.360 -0.057 0.114 0.416 62 G N 0.593 109.490 108.800 0.162 0.000 2.562 62 G HA2 -0.278 3.730 3.960 0.080 0.000 0.223 62 G HA3 -0.278 3.774 3.960 0.152 0.000 0.223 62 G C 0.030 174.973 174.900 0.071 0.000 1.102 62 G CA 2.011 47.186 45.100 0.125 0.000 0.742 62 G HN 0.466 8.869 8.290 0.188 0.000 0.587 63 N N -2.070 116.667 118.700 0.062 0.000 2.471 63 N HA 0.073 4.737 4.740 -0.127 0.000 0.264 63 N C -2.099 173.054 175.510 -0.594 0.000 1.493 63 N CA -0.126 52.777 53.050 -0.245 0.000 0.932 63 N CB 1.743 40.033 38.487 -0.329 0.000 1.405 63 N HN -0.195 8.329 8.380 0.305 0.040 0.505 64 Y N -4.532 115.789 120.300 0.035 0.000 2.581 64 Y HA 0.209 4.818 4.550 0.098 0.000 0.337 64 Y C -2.478 173.335 175.900 -0.145 0.000 1.108 64 Y CA -1.006 57.097 58.100 0.004 0.000 1.033 64 Y CB 3.395 41.845 38.460 -0.016 0.000 1.318 64 Y HN -0.632 7.608 8.280 0.109 0.105 0.459 65 I N 0.749 121.292 120.570 -0.044 0.000 2.468 65 I HA 0.593 4.852 4.170 -0.273 -0.253 0.284 65 I C -1.294 174.593 176.117 -0.383 0.000 1.038 65 I CA -1.158 59.974 61.300 -0.280 0.000 1.083 65 I CB 3.532 41.294 38.000 -0.396 0.000 1.223 65 I HN 1.052 9.198 8.210 0.040 0.088 0.443 66 G N 7.204 115.765 108.800 -0.398 0.000 2.977 66 G HA2 0.186 4.079 3.960 -0.249 0.000 0.306 66 G HA3 0.186 3.923 3.960 -0.372 0.000 0.306 66 G C 0.047 174.756 174.900 -0.319 0.000 0.885 66 G CA -0.844 44.051 45.100 -0.341 0.000 1.649 66 G HN 0.732 8.648 8.290 -0.408 0.130 0.514 67 H N 5.192 124.134 119.070 -0.213 0.000 2.895 67 H HA 0.019 4.511 4.556 -0.308 -0.121 0.371 67 H C -0.621 174.441 175.328 -0.443 0.000 1.219 67 H CA 1.440 57.285 56.048 -0.339 0.000 1.431 67 H CB 0.847 30.403 29.762 -0.344 0.000 1.414 67 H HN -0.382 7.645 8.280 -0.368 0.032 0.617 68 V N -0.644 118.952 119.914 -0.530 0.000 2.711 68 V HA 0.126 4.054 4.120 -0.321 0.000 0.304 68 V C -1.587 174.130 176.094 -0.628 0.000 1.097 68 V CA -0.456 61.574 62.300 -0.451 0.000 0.906 68 V CB 3.343 35.016 31.823 -0.250 0.000 1.015 68 V HN 0.185 7.995 8.190 -0.633 0.000 0.427 69 Y N 6.178 126.447 120.300 -0.050 0.000 2.327 69 Y HA 0.251 4.725 4.550 -0.126 0.000 0.325 69 Y C -2.038 173.810 175.900 -0.087 0.000 0.999 69 Y CA -1.883 56.154 58.100 -0.107 0.000 1.195 69 Y CB 2.009 40.372 38.460 -0.161 0.000 1.132 69 Y HN 0.742 8.953 8.280 -0.116 0.000 0.455 70 A N 4.020 126.875 122.820 0.057 0.000 2.316 70 A HA 0.186 4.509 4.320 0.004 0.000 0.284 70 A C -0.667 176.921 177.584 0.007 0.000 1.115 70 A CA -0.680 51.366 52.037 0.016 0.000 0.812 70 A CB 1.160 20.163 19.000 0.005 0.000 1.064 70 A HN 0.040 8.225 8.150 0.059 0.000 0.489 71 R N 1.411 121.905 120.500 -0.009 0.000 2.668 71 R HA -0.053 4.278 4.340 -0.014 0.000 0.268 71 R C 0.677 176.996 176.300 0.032 0.000 1.232 71 R CA -1.361 54.737 56.100 -0.004 0.000 1.166 71 R CB 0.246 30.531 30.300 -0.024 0.000 1.179 71 R HN -0.011 8.248 8.270 -0.019 0.000 0.606 72 S N -2.303 113.433 115.700 0.060 0.000 2.603 72 S HA 0.184 4.688 4.470 0.057 0.000 0.232 72 S C -0.282 174.379 174.600 0.101 0.000 1.016 72 S CA 1.491 59.733 58.200 0.071 0.000 0.976 72 S CB -0.129 63.112 63.200 0.068 0.000 0.921 72 S HN 0.335 8.686 8.310 0.069 0.000 0.516 73 E N 2.311 122.604 120.200 0.155 0.000 2.307 73 E HA 0.198 4.631 4.350 0.139 0.000 0.192 73 E C 0.494 177.216 176.600 0.204 0.000 0.967 73 E CA 0.778 57.305 56.400 0.212 0.000 1.042 73 E CB 1.065 31.023 29.700 0.429 0.000 1.126 73 E HN -0.136 8.258 8.360 0.149 0.055 0.484 74 G N -4.200 104.774 108.800 0.291 0.000 3.163 74 G HA2 0.047 4.088 3.960 0.134 0.000 0.152 74 G HA3 0.047 4.259 3.960 0.256 -0.098 0.152 74 G C -2.156 172.838 174.900 0.157 0.000 1.379 74 G CA 0.091 45.323 45.100 0.220 0.000 0.789 74 G HN -0.323 8.181 8.290 0.355 0.000 0.960 75 I N -1.378 119.246 120.570 0.090 0.000 2.362 75 I HA 0.332 4.478 4.170 -0.039 0.000 0.289 75 I C -1.888 174.106 176.117 -0.205 0.000 0.994 75 I CA -1.697 59.530 61.300 -0.120 0.000 1.158 75 I CB 0.766 38.568 38.000 -0.329 0.000 1.315 75 I HN -0.517 7.777 8.210 0.139 0.000 0.451 76 C N 5.751 124.981 119.300 -0.117 0.000 2.480 76 C HA 0.039 4.536 4.460 -0.069 -0.078 0.344 76 C C -0.698 174.243 174.990 -0.082 0.000 1.380 76 C CA -0.840 58.136 59.018 -0.071 0.000 2.386 76 C CB 2.439 30.176 27.740 -0.006 0.000 2.210 76 C HN 0.494 8.684 8.230 -0.066 0.000 0.640 77 G N -1.347 107.460 108.800 0.012 0.000 2.706 77 G HA2 0.487 4.609 3.960 0.118 0.000 0.297 77 G HA3 0.487 4.460 3.960 0.021 0.000 0.297 77 G C -2.898 172.107 174.900 0.176 0.000 1.403 77 G CA -0.139 45.012 45.100 0.086 0.000 0.954 77 G HN 0.072 8.374 8.290 0.021 0.000 0.500 78 V N 1.791 121.907 119.914 0.336 0.000 2.864 78 V HA 0.312 4.455 4.120 0.039 0.000 0.314 78 V C -2.557 173.683 176.094 0.244 0.000 1.073 78 V CA -1.906 60.523 62.300 0.215 0.000 0.956 78 V CB 4.250 36.128 31.823 0.091 0.000 1.023 78 V HN -0.062 8.314 8.190 0.473 0.097 0.435 79 L N 2.647 123.936 121.223 0.110 0.000 2.388 79 L HA 0.333 4.796 4.340 0.204 0.000 0.264 79 L C -1.897 175.025 176.870 0.087 0.000 0.998 79 L CA -0.614 54.309 54.840 0.138 0.000 0.817 79 L CB 4.458 46.597 42.059 0.133 0.000 1.338 79 L HN 0.417 8.524 8.230 -0.021 0.110 0.414 80 I N -1.285 119.351 120.570 0.110 0.000 2.571 80 I HA 0.721 5.064 4.170 -0.099 -0.233 0.286 80 I C -1.699 174.422 176.117 0.006 0.000 1.134 80 I CA -1.036 60.283 61.300 0.032 0.000 1.052 80 I CB 2.445 40.501 38.000 0.093 0.000 1.237 80 I HN 0.848 9.141 8.210 0.139 0.000 0.435 81 T N 4.249 118.728 114.554 -0.124 0.000 2.654 81 T HA 0.354 4.723 4.350 -0.120 -0.091 0.289 81 T C -2.537 172.120 174.700 -0.071 0.000 1.062 81 T CA -2.660 59.317 62.100 -0.206 0.000 1.041 81 T CB 2.198 70.602 68.868 -0.773 0.000 1.417 81 T HN 0.753 8.790 8.240 -0.190 0.089 0.510 82 D N -0.194 120.170 120.400 -0.060 0.000 2.329 82 D HA 0.082 4.719 4.640 -0.005 0.000 0.246 82 D C 1.069 177.404 176.300 0.059 0.000 1.111 82 D CA 0.047 54.043 54.000 -0.008 0.000 0.941 82 D CB 2.108 42.877 40.800 -0.051 0.000 1.169 82 D HN 0.210 8.515 8.370 -0.107 0.000 0.441 83 K N 0.168 120.583 120.400 0.026 0.000 2.218 83 K HA -0.293 4.053 4.320 0.043 0.000 0.205 83 K C 1.434 178.092 176.600 0.097 0.000 1.046 83 K CA 2.569 58.884 56.287 0.047 0.000 0.933 83 K CB 0.039 32.549 32.500 0.017 0.000 0.728 83 K HN 0.375 8.621 8.250 -0.007 0.000 0.454 84 Q N -1.235 118.620 119.800 0.092 0.000 2.620 84 Q HA 0.018 4.404 4.340 0.077 0.000 0.333 84 Q C -1.145 174.947 176.000 0.153 0.000 1.017 84 Q CA -0.999 54.859 55.803 0.091 0.000 0.962 84 Q CB -1.115 27.652 28.738 0.048 0.000 1.297 84 Q HN -0.487 8.079 8.270 0.067 -0.256 0.419 85 Y N 1.976 122.318 120.300 0.071 0.000 2.705 85 Y HA 0.264 4.859 4.550 0.075 0.000 0.355 85 Y C -3.271 172.711 175.900 0.136 0.000 1.039 85 Y CA -2.769 55.392 58.100 0.102 0.000 1.233 85 Y CB 1.106 39.639 38.460 0.123 0.000 1.103 85 Y HN -0.602 7.740 8.280 0.280 0.106 0.624 86 P HA -0.099 4.374 4.420 0.088 0.000 0.266 86 P C -0.534 176.816 177.300 0.083 0.000 1.162 86 P CA 0.909 64.036 63.100 0.045 0.000 0.758 86 P CB 1.098 32.768 31.700 -0.049 0.000 0.774 87 V N 3.335 123.298 119.914 0.082 0.000 2.719 87 V HA -0.336 3.704 4.120 -0.133 0.000 0.252 87 V C 1.664 177.806 176.094 0.081 0.000 1.065 87 V CA 3.028 65.343 62.300 0.025 0.000 1.086 87 V CB 0.185 32.055 31.823 0.080 0.000 0.700 87 V HN 0.203 8.450 8.190 0.095 0.000 0.467 88 R N -0.962 119.572 120.500 0.057 0.000 2.094 88 R HA -0.198 4.171 4.340 0.048 0.000 0.239 88 R C -0.311 176.024 176.300 0.058 0.000 1.137 88 R CA 4.755 60.878 56.100 0.039 0.000 0.943 88 R CB -3.170 27.124 30.300 -0.009 0.000 0.850 88 R HN 0.435 8.704 8.270 0.041 0.026 0.433 89 P HA -0.031 4.468 4.420 0.132 0.000 0.219 89 P C 0.421 177.763 177.300 0.071 0.000 1.150 89 P CA 2.255 65.419 63.100 0.106 0.000 0.814 89 P CB -0.696 31.066 31.700 0.104 0.000 0.787 90 A N -2.610 120.250 122.820 0.066 0.000 2.015 90 A HA -0.246 4.060 4.320 -0.024 0.000 0.219 90 A C 1.565 179.026 177.584 -0.205 0.000 1.163 90 A CA 2.405 54.476 52.037 0.057 0.000 0.646 90 A CB -0.890 18.191 19.000 0.136 0.000 0.806 90 A HN -0.504 7.585 8.150 0.077 0.107 0.448 91 Y N -0.314 119.801 120.300 -0.308 0.000 2.184 91 Y HA -0.296 3.625 4.550 -1.049 0.000 0.290 91 Y C 1.890 177.591 175.900 -0.331 0.000 1.129 91 Y CA 3.051 60.850 58.100 -0.502 0.000 1.144 91 Y CB 0.137 38.451 38.460 -0.243 0.000 0.995 91 Y HN 0.152 8.317 8.280 0.074 0.160 0.513 92 T N 1.060 115.692 114.554 0.131 0.000 2.833 92 T HA -0.404 4.046 4.350 0.166 0.000 0.269 92 T C 1.928 176.703 174.700 0.125 0.000 1.054 92 T CA 3.802 65.986 62.100 0.139 0.000 1.135 92 T CB -0.273 68.683 68.868 0.145 0.000 0.869 92 T HN -0.489 7.761 8.240 0.131 0.069 0.466 93 L N 1.070 122.323 121.223 0.051 0.000 2.093 93 L HA -0.231 4.324 4.340 0.357 0.000 0.208 93 L C 1.544 178.413 176.870 -0.002 0.000 1.085 93 L CA 3.080 57.956 54.840 0.061 0.000 0.755 93 L CB -0.373 41.468 42.059 -0.364 0.000 0.904 93 L HN 0.269 8.287 8.230 -0.015 0.203 0.435 94 L N -3.701 117.387 121.223 -0.225 0.000 2.362 94 L HA -0.228 4.055 4.340 -0.095 0.000 0.219 94 L C 1.125 177.895 176.870 -0.167 0.000 1.134 94 L CA 3.156 57.820 54.840 -0.295 0.000 0.807 94 L CB -0.905 40.559 42.059 -0.993 0.000 0.927 94 L HN -0.240 7.562 8.230 -0.364 0.210 0.447 95 N N 0.286 118.940 118.700 -0.076 0.000 2.124 95 N HA -0.288 4.446 4.740 -0.011 0.000 0.188 95 N C 2.001 177.539 175.510 0.046 0.000 1.045 95 N CA 3.666 56.725 53.050 0.015 0.000 0.846 95 N CB -0.255 38.286 38.487 0.090 0.000 1.020 95 N HN -0.858 7.362 8.380 -0.059 0.125 0.432 96 K N 0.026 120.490 120.400 0.108 0.000 2.147 96 K HA -0.284 4.088 4.320 0.086 0.000 0.205 96 K C 2.450 179.040 176.600 -0.016 0.000 1.049 96 K CA 3.260 59.609 56.287 0.103 0.000 0.936 96 K CB -0.105 32.574 32.500 0.298 0.000 0.722 96 K HN -0.305 8.040 8.250 0.158 0.000 0.446 97 I N 0.375 120.928 120.570 -0.028 0.000 2.133 97 I HA -0.428 3.652 4.170 -0.150 0.000 0.238 97 I C 0.795 176.891 176.117 -0.034 0.000 1.074 97 I CA 3.723 64.980 61.300 -0.072 0.000 1.342 97 I CB 0.224 38.203 38.000 -0.035 0.000 1.053 97 I HN 0.017 8.229 8.210 0.030 0.016 0.404 98 L N -1.211 119.990 121.223 -0.037 0.000 2.127 98 L HA -0.389 3.894 4.340 -0.096 0.000 0.211 98 L C 2.074 178.931 176.870 -0.022 0.000 1.089 98 L CA 3.049 57.855 54.840 -0.057 0.000 0.757 98 L CB -1.195 40.826 42.059 -0.064 0.000 0.899 98 L HN -0.496 7.711 8.230 -0.038 0.000 0.434 99 D N -1.713 118.691 120.400 0.007 0.000 2.194 99 D HA -0.219 4.456 4.640 0.059 0.000 0.204 99 D C 2.072 178.393 176.300 0.034 0.000 0.964 99 D CA 3.535 57.558 54.000 0.038 0.000 0.846 99 D CB 0.415 41.244 40.800 0.048 0.000 0.962 99 D HN -0.200 8.151 8.370 0.002 0.020 0.490 100 E N 0.909 121.109 120.200 -0.002 0.000 2.107 100 E HA -0.252 4.086 4.350 -0.020 0.000 0.191 100 E C 1.857 178.446 176.600 -0.019 0.000 0.982 100 E CA 2.389 58.770 56.400 -0.032 0.000 0.809 100 E CB -0.295 29.337 29.700 -0.114 0.000 0.756 100 E HN -0.091 8.021 8.360 -0.016 0.239 0.459 101 Y N 0.845 121.061 120.300 -0.140 0.000 2.200 101 Y HA -0.389 4.086 4.550 -0.125 0.000 0.290 101 Y C 1.673 177.452 175.900 -0.202 0.000 1.137 101 Y CA 4.043 62.036 58.100 -0.179 0.000 1.163 101 Y CB 0.415 38.708 38.460 -0.278 0.000 0.988 101 Y HN 0.299 8.516 8.280 0.070 0.105 0.518 102 L N -4.687 116.510 121.223 -0.044 0.000 2.240 102 L HA -0.045 4.083 4.340 -0.353 0.000 0.211 102 L C 2.056 179.144 176.870 0.363 0.000 1.106 102 L CA 2.745 57.633 54.840 0.080 0.000 0.793 102 L CB -0.763 41.459 42.059 0.271 0.000 0.927 102 L HN -0.536 7.694 8.230 0.000 0.000 0.446 103 V N 1.119 121.148 119.914 0.191 0.000 2.323 103 V HA -0.519 3.712 4.120 0.186 0.000 0.244 103 V C 1.538 177.728 176.094 0.159 0.000 1.041 103 V CA 3.816 66.213 62.300 0.161 0.000 1.025 103 V CB -0.105 31.767 31.823 0.082 0.000 0.656 103 V HN -0.247 7.889 8.190 0.111 0.120 0.451 104 A N -2.995 119.877 122.820 0.085 0.000 2.104 104 A HA -0.268 4.022 4.320 -0.049 0.000 0.223 104 A C -1.150 176.481 177.584 0.079 0.000 1.164 104 A CA 2.017 54.031 52.037 -0.037 0.000 0.659 104 A CB -0.020 18.797 19.000 -0.305 0.000 0.808 104 A HN -0.460 7.712 8.150 0.038 0.000 0.465 105 H N -9.152 109.967 119.070 0.083 0.000 3.129 105 H HA 0.240 4.848 4.556 0.088 0.000 0.342 105 H C -3.433 172.073 175.328 0.297 0.000 1.092 105 H CA -3.960 52.184 56.048 0.161 0.000 1.310 105 H CB -0.059 29.796 29.762 0.155 0.000 1.932 105 H HN -1.073 7.514 8.280 0.604 0.056 0.507 106 P HA -0.229 4.229 4.420 0.063 0.000 0.270 106 P C 0.070 177.210 177.300 -0.266 0.000 1.167 106 P CA 0.901 64.008 63.100 0.011 0.000 0.759 106 P CB 1.265 32.929 31.700 -0.061 0.000 0.777 107 K N 2.456 122.691 120.400 -0.274 0.000 2.000 107 K HA -0.427 3.647 4.320 -0.410 0.000 0.218 107 K C 2.355 177.952 176.600 -1.673 0.000 1.053 107 K CA 4.601 60.442 56.287 -0.743 0.000 0.946 107 K CB -0.142 32.173 32.500 -0.308 0.000 0.723 107 K HN 0.320 8.514 8.250 -0.094 0.000 0.446 108 E N -2.747 116.942 120.200 -0.851 0.000 2.208 108 E HA -0.293 3.619 4.350 -0.731 0.000 0.193 108 E C 0.773 177.023 176.600 -0.584 0.000 0.988 108 E CA 2.535 58.538 56.400 -0.662 0.000 0.828 108 E CB -0.613 28.883 29.700 -0.340 0.000 0.763 108 E HN 0.007 8.045 8.360 -0.536 0.000 0.478 109 E N -2.201 117.681 120.200 -0.531 0.000 2.233 109 E HA -0.237 4.018 4.350 -0.159 0.000 0.199 109 E C 0.910 177.393 176.600 -0.196 0.000 1.004 109 E CA 2.558 58.795 56.400 -0.272 0.000 0.819 109 E CB -0.323 29.302 29.700 -0.125 0.000 0.738 109 E HN 0.322 8.251 8.360 -0.535 0.109 0.478 110 W N -4.942 116.232 121.300 -0.211 0.000 3.033 110 W HA 0.168 4.780 4.660 -0.080 0.000 0.250 110 W C 0.274 176.770 176.519 -0.037 0.000 1.105 110 W CA -0.491 56.754 57.345 -0.168 0.000 1.655 110 W CB 0.626 29.869 29.460 -0.362 0.000 1.001 110 W HN -0.940 6.450 8.180 -1.255 0.037 0.653 111 A N 0.780 123.566 122.820 -0.057 0.000 1.290 111 A HA -0.689 3.522 4.320 -0.182 0.000 0.257 111 A C 0.655 178.465 177.584 0.376 0.000 1.522 111 A CA 3.006 55.066 52.037 0.039 0.000 1.094 111 A CB -1.980 16.955 19.000 -0.108 0.000 1.470 111 A HN 0.039 7.490 8.150 -1.164 0.000 0.723 112 D N -3.255 117.297 120.400 0.253 0.000 2.415 112 D HA 0.205 4.974 4.640 0.214 0.000 0.269 112 D C 1.416 177.843 176.300 0.211 0.000 1.099 112 D CA 0.432 54.554 54.000 0.204 0.000 0.865 112 D CB 3.071 43.942 40.800 0.118 0.000 1.359 112 D HN 0.332 8.773 8.370 0.182 0.039 0.506 113 V N -1.984 118.066 119.914 0.227 0.000 0.550 113 V HA -0.580 3.672 4.120 0.219 0.000 0.092 113 V C 0.279 176.461 176.094 0.148 0.000 2.065 113 V CA 3.313 65.747 62.300 0.223 0.000 3.496 113 V CB -1.344 30.664 31.823 0.308 0.000 0.788 113 V HN 0.625 8.872 8.190 0.209 0.069 0.820 114 T N -5.357 109.274 114.554 0.129 0.000 7.578 114 T HA -0.450 3.952 4.350 0.087 0.000 0.299 114 T C -1.592 173.160 174.700 0.087 0.000 2.097 114 T CA 1.751 63.907 62.100 0.094 0.000 3.248 114 T CB -0.875 68.038 68.868 0.075 0.000 2.014 114 T HN 0.334 8.590 8.240 0.141 0.070 1.198 115 E N -0.816 119.447 120.200 0.104 0.000 2.454 115 E HA 0.200 4.595 4.350 0.074 0.000 0.315 115 E C -2.380 174.279 176.600 0.099 0.000 0.907 115 E CA -0.973 55.479 56.400 0.086 0.000 0.797 115 E CB 1.948 31.690 29.700 0.070 0.000 1.396 115 E HN -0.592 7.730 8.360 0.132 0.116 0.389 116 T N 2.535 117.140 114.554 0.085 0.000 2.864 116 T HA 0.181 4.576 4.350 0.076 0.000 0.289 116 T C -0.837 173.884 174.700 0.034 0.000 1.082 116 T CA -1.314 60.832 62.100 0.077 0.000 1.009 116 T CB 2.303 71.244 68.868 0.122 0.000 1.234 116 T HN -0.098 8.186 8.240 0.073 0.000 0.526 117 N N 2.568 121.272 118.700 0.006 0.000 3.012 117 N HA 0.152 4.894 4.740 0.003 0.000 0.270 117 N C -0.106 175.392 175.510 -0.020 0.000 1.469 117 N CA -0.615 52.429 53.050 -0.009 0.000 0.928 117 N CB 0.216 38.688 38.487 -0.025 0.000 1.219 117 N HN 0.379 8.755 8.380 -0.005 0.000 0.492 118 D N 1.555 121.946 120.400 -0.015 0.000 2.315 118 D HA -0.276 4.373 4.640 -0.050 -0.038 0.211 118 D C 0.673 176.958 176.300 -0.025 0.000 0.977 118 D CA 2.896 56.876 54.000 -0.034 0.000 0.894 118 D CB -0.376 40.401 40.800 -0.037 0.000 0.910 118 D HN 0.156 8.524 8.370 -0.003 0.000 0.490 119 A N -2.401 120.412 122.820 -0.011 0.000 2.178 119 A HA -0.063 4.256 4.320 -0.001 0.000 0.211 119 A C -0.296 177.279 177.584 -0.016 0.000 1.157 119 A CA 1.117 53.151 52.037 -0.005 0.000 0.780 119 A CB 0.573 19.577 19.000 0.006 0.000 0.828 119 A HN 0.074 8.146 8.150 -0.007 0.074 0.476 120 L N -4.100 117.106 121.223 -0.029 0.000 3.584 120 L HA 0.102 4.422 4.340 -0.034 0.000 0.354 120 L C -2.584 174.249 176.870 -0.062 0.000 1.345 120 L CA 0.582 55.399 54.840 -0.038 0.000 0.970 120 L CB 2.160 44.201 42.059 -0.031 0.000 1.374 120 L HN 0.022 8.052 8.230 -0.031 0.181 0.612 121 K N -0.886 119.472 120.400 -0.071 0.000 2.270 121 K HA 0.333 4.571 4.320 -0.137 0.000 0.255 121 K C -0.733 175.804 176.600 -0.105 0.000 0.936 121 K CA -1.073 55.148 56.287 -0.110 0.000 0.809 121 K CB 1.569 34.005 32.500 -0.107 0.000 1.131 121 K HN -0.259 7.956 8.250 -0.057 0.000 0.427 122 M N 1.799 121.313 119.600 -0.144 0.000 2.752 122 M HA -0.286 4.102 4.480 -0.153 0.000 0.186 122 M C -0.342 175.898 176.300 -0.099 0.000 1.019 122 M CA 0.434 55.659 55.300 -0.124 0.000 0.653 122 M CB -1.025 31.531 32.600 -0.073 0.000 1.267 122 M HN 0.615 8.792 8.290 -0.187 0.000 0.816 123 K N -0.804 119.543 120.400 -0.088 0.000 2.218 123 K HA -0.366 4.152 4.320 -0.043 -0.224 0.205 123 K C 1.911 178.480 176.600 -0.052 0.000 1.046 123 K CA 3.247 59.500 56.287 -0.056 0.000 0.933 123 K CB -0.327 32.148 32.500 -0.042 0.000 0.728 123 K HN 0.315 8.506 8.250 -0.099 0.000 0.454 124 Q N -1.621 118.112 119.800 -0.111 0.000 1.965 124 Q HA -0.318 3.966 4.340 -0.093 0.000 0.200 124 Q C 1.469 177.316 176.000 -0.255 0.000 0.981 124 Q CA 3.634 59.310 55.803 -0.211 0.000 0.834 124 Q CB -0.560 27.963 28.738 -0.359 0.000 0.900 124 Q HN -0.190 7.969 8.270 -0.124 0.037 0.426 125 L N -0.776 120.302 121.223 -0.242 0.000 2.137 125 L HA -0.386 3.855 4.340 -0.165 0.000 0.213 125 L C 1.612 178.486 176.870 0.007 0.000 1.085 125 L CA 2.938 57.702 54.840 -0.126 0.000 0.760 125 L CB -0.333 41.674 42.059 -0.087 0.000 0.893 125 L HN -0.027 8.069 8.230 -0.223 0.000 0.434 126 D N -0.959 119.438 120.400 -0.005 0.000 2.085 126 D HA -0.205 4.439 4.640 0.007 0.000 0.199 126 D C 2.387 178.751 176.300 0.106 0.000 0.981 126 D CA 3.706 57.723 54.000 0.027 0.000 0.834 126 D CB -0.461 40.339 40.800 -0.001 0.000 0.992 126 D HN -0.370 7.852 8.370 -0.043 0.122 0.457 127 T N 3.536 118.169 114.554 0.131 0.000 2.849 127 T HA -0.372 4.052 4.350 0.124 0.000 0.270 127 T C 2.239 177.123 174.700 0.307 0.000 1.066 127 T CA 4.662 66.872 62.100 0.184 0.000 1.130 127 T CB -0.041 68.933 68.868 0.178 0.000 0.864 127 T HN -0.043 8.248 8.240 0.086 0.000 0.481 128 Y N 1.359 121.734 120.300 0.125 0.000 2.109 128 Y HA -0.264 4.407 4.550 0.201 0.000 0.285 128 Y C 1.884 178.010 175.900 0.376 0.000 1.131 128 Y CA 1.852 60.115 58.100 0.271 0.000 1.121 128 Y CB -0.531 38.130 38.460 0.336 0.000 0.987 128 Y HN 0.346 8.867 8.280 0.453 0.031 0.495 129 I N -1.626 119.187 120.570 0.405 0.000 2.530 129 I HA -0.450 3.910 4.170 0.317 0.000 0.257 129 I C 0.764 177.011 176.117 0.217 0.000 1.179 129 I CA 2.843 64.304 61.300 0.268 0.000 1.440 129 I CB -0.543 37.525 38.000 0.114 0.000 1.087 129 I HN -0.589 7.827 8.210 0.343 0.000 0.440 130 S N -1.604 114.203 115.700 0.178 0.000 2.362 130 S HA -0.143 4.389 4.470 0.103 0.000 0.221 130 S C 2.153 176.812 174.600 0.098 0.000 1.032 130 S CA 2.633 60.903 58.200 0.116 0.000 0.973 130 S CB 0.284 63.536 63.200 0.086 0.000 0.849 130 S HN -0.470 7.820 8.310 0.196 0.138 0.465 131 K N 1.072 121.521 120.400 0.082 0.000 2.243 131 K HA -0.042 4.274 4.320 -0.007 0.000 0.201 131 K C 2.569 179.159 176.600 -0.016 0.000 1.051 131 K CA 1.812 58.093 56.287 -0.011 0.000 0.970 131 K CB 0.126 32.564 32.500 -0.103 0.000 0.755 131 K HN -0.629 7.688 8.250 0.112 0.000 0.465 132 Y N -1.336 119.002 120.300 0.064 0.000 2.569 132 Y HA -0.219 4.362 4.550 0.052 0.000 0.293 132 Y C 1.270 177.301 175.900 0.220 0.000 1.144 132 Y CA 2.157 60.339 58.100 0.137 0.000 1.321 132 Y CB -0.340 38.275 38.460 0.258 0.000 0.982 132 Y HN 0.343 8.677 8.280 0.267 0.107 0.558 133 Q N -2.438 117.525 119.800 0.272 0.000 2.294 133 Q HA -0.395 4.066 4.340 0.202 0.000 0.215 133 Q C 0.341 176.447 176.000 0.176 0.000 1.000 133 Q CA 2.760 58.677 55.803 0.191 0.000 0.916 133 Q CB -0.129 28.655 28.738 0.076 0.000 0.932 133 Q HN -0.395 7.933 8.270 0.207 0.066 0.420 134 D N -3.274 117.185 120.400 0.100 0.000 2.360 134 D HA 0.066 4.713 4.640 0.012 0.000 0.242 134 D C -0.681 175.580 176.300 -0.066 0.000 1.184 134 D CA -0.896 53.110 54.000 0.010 0.000 0.930 134 D CB 0.312 41.085 40.800 -0.046 0.000 1.161 134 D HN -0.985 7.392 8.370 0.080 0.041 0.447 135 P HA -0.133 4.139 4.420 -0.246 0.000 0.218 135 P C -0.363 176.712 177.300 -0.375 0.000 1.146 135 P CA 1.527 64.492 63.100 -0.224 0.000 0.813 135 P CB 0.699 32.334 31.700 -0.108 0.000 0.778 136 S N -5.868 109.691 115.700 -0.235 0.000 4.074 136 S HA -0.027 4.320 4.470 -0.205 0.000 0.220 136 S C -0.075 174.443 174.600 -0.137 0.000 1.164 136 S CA 0.258 58.356 58.200 -0.171 0.000 1.020 136 S CB 0.927 64.055 63.200 -0.119 0.000 1.299 136 S HN -0.479 7.691 8.310 -0.166 0.040 0.509 137 Q N -1.582 118.128 119.800 -0.151 0.000 2.404 137 Q HA -0.284 3.965 4.340 -0.152 0.000 0.151 137 Q C -1.378 174.507 176.000 -0.193 0.000 0.589 137 Q CA 1.947 57.633 55.803 -0.196 0.000 1.298 137 Q CB -0.342 28.199 28.738 -0.327 0.000 1.175 137 Q HN 0.218 8.413 8.270 -0.126 0.000 1.025 138 A N -3.580 119.147 122.820 -0.156 0.000 2.832 138 A HA -0.340 3.925 4.320 -0.091 0.000 0.280 138 A C -0.720 176.769 177.584 -0.158 0.000 1.464 138 A CA 0.663 52.627 52.037 -0.123 0.000 0.804 138 A CB -1.592 17.350 19.000 -0.096 0.000 1.020 138 A HN 0.063 8.018 8.150 -0.134 0.115 0.563 139 D N -2.797 117.453 120.400 -0.249 0.000 2.837 139 D HA -0.439 3.912 4.640 -0.482 0.000 0.230 139 D C -0.742 175.389 176.300 -0.281 0.000 1.152 139 D CA 1.151 54.969 54.000 -0.304 0.000 0.736 139 D CB -1.030 39.676 40.800 -0.156 0.000 1.084 139 D HN 0.105 8.281 8.370 -0.295 0.017 0.429 140 A N 0.000 122.652 122.820 -0.279 0.000 2.254 140 A HA 0.000 4.225 4.320 -0.158 0.000 0.244 140 A CA 0.000 51.915 52.037 -0.204 0.000 0.836 140 A CB 0.000 18.904 19.000 -0.160 0.000 0.831 140 A HN 0.000 7.828 8.150 -0.309 0.137 0.486