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 1ulo_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASPIGEGTFD DGPEGWVAYG TDGPLDTSTG ALcVAVPAGS AQYGVGVVLN DATA SEQUENCE GVAIEEGTTY TLRYTATAST DVTVRALVGQ NGAPYGTVLD TSPALTSEPR DATA SEQUENCE QVTETFTASA TYPATPAADD PEGQIAFQLG GFSADAWTLc LDDVALDSEV DATA SEQUENCE EL 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 4.342 4.320 0.036 0.000 0.244 1 A C 0.000 177.610 177.584 0.043 0.000 1.274 1 A CA 0.000 52.063 52.037 0.044 0.000 0.836 1 A CB 0.000 19.026 19.000 0.043 0.000 0.831 2 S N 1.217 116.945 115.700 0.047 0.000 2.653 2 S HA 0.472 4.966 4.470 0.040 0.000 0.272 2 S C -2.086 172.544 174.600 0.050 0.000 1.221 2 S CA -2.238 55.987 58.200 0.041 0.000 1.149 2 S CB 0.653 63.870 63.200 0.029 0.000 1.029 2 S HN -0.096 8.245 8.310 0.052 0.000 0.481 3 P HA 0.173 4.644 4.420 0.084 0.000 0.329 3 P C -1.020 176.320 177.300 0.066 0.000 1.319 3 P CA -0.764 62.381 63.100 0.075 0.000 0.742 3 P CB 0.850 32.602 31.700 0.085 0.000 1.564 4 I N -5.938 114.687 120.570 0.091 0.000 3.399 4 I HA 0.280 4.489 4.170 0.065 0.000 0.345 4 I C -0.264 175.943 176.117 0.151 0.000 1.512 4 I CA -0.783 60.581 61.300 0.106 0.000 1.047 4 I CB -0.664 37.412 38.000 0.127 0.000 1.552 4 I HN 0.106 8.381 8.210 0.110 0.000 0.494 5 G N 0.766 109.631 108.800 0.108 0.000 2.473 5 G HA2 -0.356 3.648 3.960 0.073 0.000 0.289 5 G HA3 -0.356 3.675 3.960 0.118 0.000 0.289 5 G C -0.554 174.384 174.900 0.063 0.000 1.084 5 G CA -0.241 44.914 45.100 0.093 0.000 1.215 5 G HN -0.194 8.086 8.290 0.087 0.062 0.527 6 E N 0.575 120.809 120.200 0.057 0.000 2.877 6 E HA -0.486 3.897 4.350 0.055 0.000 0.230 6 E C 0.217 176.817 176.600 -0.000 0.000 1.126 6 E CA 0.822 57.246 56.400 0.040 0.000 0.946 6 E CB -0.489 29.237 29.700 0.042 0.000 0.965 6 E HN -0.095 8.303 8.360 0.062 0.000 0.529 7 G N 4.296 113.068 108.800 -0.046 0.000 2.351 7 G HA2 -0.124 3.790 3.960 -0.078 0.000 0.279 7 G HA3 -0.124 3.790 3.960 -0.077 0.000 0.279 7 G C -1.954 172.790 174.900 -0.261 0.000 1.297 7 G CA -0.270 44.769 45.100 -0.102 0.000 0.886 7 G HN -0.595 7.669 8.290 -0.044 0.000 0.493 8 T N -1.879 112.500 114.554 -0.292 0.000 3.440 8 T HA 0.051 4.022 4.350 -0.764 -0.080 0.308 8 T C -0.965 173.300 174.700 -0.726 0.000 1.249 8 T CA -0.433 61.338 62.100 -0.548 0.000 0.903 8 T CB 1.501 70.223 68.868 -0.244 0.000 2.240 8 T HN -0.045 8.090 8.240 -0.176 0.000 0.546 9 F N -1.507 118.437 119.950 -0.011 0.000 2.818 9 F HA 0.340 4.876 4.527 0.016 0.000 0.369 9 F C 0.570 176.369 175.800 -0.002 0.000 1.327 9 F CA -2.337 55.658 58.000 -0.008 0.000 1.211 9 F CB 0.810 39.781 39.000 -0.048 0.000 1.036 9 F HN -0.630 7.593 8.300 -0.128 0.000 0.510 10 D N 1.269 121.734 120.400 0.109 0.000 3.008 10 D HA -0.091 4.596 4.640 0.078 0.000 0.242 10 D C -0.512 175.832 176.300 0.074 0.000 1.222 10 D CA -0.164 53.881 54.000 0.074 0.000 0.883 10 D CB -1.686 39.134 40.800 0.033 0.000 1.110 10 D HN -0.182 8.215 8.370 0.044 0.000 0.455 11 D N -0.695 119.765 120.400 0.101 0.000 4.523 11 D HA -0.056 4.620 4.640 0.060 0.000 0.124 11 D C -1.577 174.781 176.300 0.096 0.000 0.770 11 D CA 0.351 54.399 54.000 0.079 0.000 0.788 11 D CB 0.019 40.857 40.800 0.064 0.000 1.537 11 D HN -0.426 7.926 8.370 0.142 0.104 0.564 12 G N -1.198 107.667 108.800 0.108 0.000 2.770 12 G HA2 -0.144 3.847 3.960 0.051 0.000 0.686 12 G HA3 -0.144 3.869 3.960 0.088 0.000 0.686 12 G C -2.848 172.149 174.900 0.162 0.000 1.180 12 G CA -0.622 44.535 45.100 0.095 0.000 0.767 12 G HN -0.799 7.555 8.290 0.108 0.000 0.646 13 P HA 0.073 4.342 4.420 -0.251 0.000 0.253 13 P C -0.477 176.950 177.300 0.211 0.000 1.281 13 P CA -0.340 62.714 63.100 -0.077 0.000 0.792 13 P CB 0.106 31.644 31.700 -0.269 0.000 1.193 14 E N 0.203 120.532 120.200 0.214 0.000 3.679 14 E HA -0.452 3.982 4.350 0.141 0.000 0.309 14 E C -0.320 176.336 176.600 0.094 0.000 1.318 14 E CA 2.323 58.834 56.400 0.186 0.000 1.822 14 E CB -1.463 28.422 29.700 0.309 0.000 1.689 14 E HN 0.131 8.484 8.360 0.175 0.111 0.355 15 G N -3.646 105.192 108.800 0.063 0.000 3.581 15 G HA2 0.223 4.170 3.960 -0.021 0.000 0.248 15 G HA3 0.223 4.122 3.960 -0.101 0.000 0.248 15 G C -1.076 173.762 174.900 -0.104 0.000 1.037 15 G CA -0.408 44.662 45.100 -0.050 0.000 0.902 15 G HN -0.341 8.027 8.290 0.130 0.000 0.512 16 W N 2.360 123.589 121.300 -0.119 0.000 2.505 16 W HA -0.266 4.286 4.660 -0.179 0.000 0.332 16 W C -0.619 175.792 176.519 -0.181 0.000 1.434 16 W CA 1.908 59.132 57.345 -0.203 0.000 1.320 16 W CB 0.143 29.380 29.460 -0.373 0.000 1.363 16 W HN -0.325 7.977 8.180 0.202 0.000 0.565 17 V N 2.010 121.963 119.914 0.064 0.000 2.769 17 V HA 0.445 4.583 4.120 0.030 0.000 0.312 17 V C -2.466 173.669 176.094 0.067 0.000 1.061 17 V CA -3.758 58.574 62.300 0.053 0.000 0.931 17 V CB 3.772 35.624 31.823 0.047 0.000 1.010 17 V HN 0.001 8.195 8.190 0.007 0.000 0.433 18 A N 2.894 125.726 122.820 0.020 0.000 2.435 18 A HA 0.545 4.849 4.320 -0.247 -0.133 0.304 18 A C -1.759 175.794 177.584 -0.052 0.000 1.064 18 A CA -1.179 50.785 52.037 -0.121 0.000 0.727 18 A CB 3.011 21.924 19.000 -0.146 0.000 1.284 18 A HN -0.138 8.023 8.150 0.019 0.000 0.415 19 Y N -2.267 118.043 120.300 0.016 0.000 2.615 19 Y HA 0.214 4.753 4.550 -0.018 0.000 0.341 19 Y C -1.134 174.792 175.900 0.043 0.000 1.089 19 Y CA -1.197 56.902 58.100 -0.001 0.000 1.049 19 Y CB 1.545 39.991 38.460 -0.023 0.000 1.296 19 Y HN 0.351 7.906 8.280 -1.208 0.000 0.470 20 G N -1.231 107.715 108.800 0.243 0.000 2.182 20 G HA2 -0.308 3.820 3.960 0.279 0.000 0.248 20 G HA3 -0.308 4.017 3.960 0.609 0.000 0.248 20 G C -1.414 173.621 174.900 0.225 0.000 1.042 20 G CA 0.572 45.891 45.100 0.365 0.000 0.775 20 G HN 0.422 8.819 8.290 0.178 0.000 0.501 21 T N -4.481 110.128 114.554 0.091 0.000 2.587 21 T HA 0.047 4.399 4.350 0.002 0.000 0.282 21 T C -2.340 172.361 174.700 0.001 0.000 1.018 21 T CA -1.633 60.470 62.100 0.004 0.000 1.120 21 T CB 2.527 71.347 68.868 -0.080 0.000 1.538 21 T HN -0.848 7.440 8.240 0.079 0.000 0.480 22 D N 2.374 122.753 120.400 -0.034 0.000 2.313 22 D HA 0.106 4.741 4.640 -0.008 0.000 0.239 22 D C 0.695 176.979 176.300 -0.026 0.000 1.142 22 D CA -0.020 53.966 54.000 -0.024 0.000 0.847 22 D CB 0.729 41.507 40.800 -0.037 0.000 1.082 22 D HN -0.247 8.084 8.370 -0.065 0.000 0.480 23 G N 4.767 113.558 108.800 -0.015 0.000 2.649 23 G HA2 -0.367 3.587 3.960 -0.011 0.000 0.281 23 G HA3 -0.367 3.582 3.960 -0.019 0.000 0.281 23 G C -2.440 172.447 174.900 -0.022 0.000 1.325 23 G CA -0.745 44.345 45.100 -0.016 0.000 0.916 23 G HN 0.010 8.296 8.290 -0.007 0.000 0.562 24 P HA 0.100 4.508 4.420 -0.020 0.000 0.323 24 P C -0.420 176.850 177.300 -0.049 0.000 1.319 24 P CA -0.333 62.750 63.100 -0.028 0.000 0.741 24 P CB 1.047 32.733 31.700 -0.024 0.000 1.545 25 L N -5.199 115.987 121.223 -0.061 0.000 2.352 25 L HA 0.291 4.578 4.340 -0.089 0.000 0.269 25 L C -0.739 176.083 176.870 -0.079 0.000 1.034 25 L CA -0.872 53.916 54.840 -0.087 0.000 0.806 25 L CB 1.412 43.400 42.059 -0.118 0.000 1.244 25 L HN -0.162 8.036 8.230 -0.054 0.000 0.447 26 D N 0.189 120.540 120.400 -0.082 0.000 2.481 26 D HA 0.428 5.036 4.640 -0.053 0.000 0.244 26 D C -0.566 175.692 176.300 -0.069 0.000 1.057 26 D CA -0.658 53.305 54.000 -0.062 0.000 0.848 26 D CB 3.429 44.201 40.800 -0.047 0.000 1.388 26 D HN -0.273 8.042 8.370 -0.090 0.000 0.475 27 T N -0.091 114.433 114.554 -0.051 0.000 3.463 27 T HA 0.227 4.739 4.350 -0.040 -0.187 0.203 27 T C 0.130 174.828 174.700 -0.002 0.000 0.955 27 T CA -0.503 61.577 62.100 -0.033 0.000 1.230 27 T CB 0.657 69.502 68.868 -0.038 0.000 1.392 27 T HN 0.195 8.411 8.240 -0.040 0.000 0.361 28 S N 1.773 117.477 115.700 0.007 0.000 3.410 28 S HA -0.323 4.158 4.470 0.018 0.000 0.369 28 S C -0.413 174.198 174.600 0.018 0.000 0.961 28 S CA 1.023 59.231 58.200 0.013 0.000 1.248 28 S CB -0.478 62.725 63.200 0.004 0.000 0.914 28 S HN 0.162 8.476 8.310 0.006 0.000 0.497 29 T N -1.353 113.219 114.554 0.031 0.000 3.426 29 T HA 0.053 4.417 4.350 0.024 0.000 0.276 29 T C -0.566 174.161 174.700 0.044 0.000 0.846 29 T CA 0.851 62.969 62.100 0.030 0.000 0.870 29 T CB 0.618 69.500 68.868 0.023 0.000 1.198 29 T HN 0.479 8.749 8.240 0.042 -0.005 0.681 30 G N -0.221 108.622 108.800 0.072 0.000 2.155 30 G HA2 -0.180 4.024 3.960 0.118 0.000 0.130 30 G HA3 -0.180 3.813 3.960 0.056 0.000 0.130 30 G C -2.601 172.383 174.900 0.140 0.000 1.027 30 G CA 0.023 45.180 45.100 0.094 0.000 0.705 30 G HN -0.295 8.041 8.290 0.077 0.000 0.496 31 A N -1.548 121.365 122.820 0.155 0.000 2.459 31 A HA 0.399 5.034 4.320 0.325 -0.120 0.296 31 A C -2.260 175.372 177.584 0.080 0.000 1.039 31 A CA -0.850 51.298 52.037 0.187 0.000 0.698 31 A CB 2.734 21.786 19.000 0.086 0.000 1.261 31 A HN -0.515 7.701 8.150 0.109 0.000 0.405 32 L N 3.179 124.404 121.223 0.004 0.000 2.433 32 L HA 0.109 4.252 4.340 -0.329 0.000 0.284 32 L C -1.359 175.402 176.870 -0.181 0.000 1.120 32 L CA 0.361 55.007 54.840 -0.324 0.000 0.879 32 L CB 0.597 42.169 42.059 -0.812 0.000 1.232 32 L HN -0.115 8.192 8.230 0.280 0.091 0.454 33 c N 9.156 127.682 118.600 -0.124 0.000 2.239 33 c HA 0.785 5.597 4.570 -0.071 -0.285 0.323 33 c C -0.607 173.419 174.090 -0.106 0.000 1.205 33 c CA -1.319 54.959 56.329 -0.086 0.000 1.584 33 c CB -0.706 41.776 42.510 -0.048 0.000 2.201 33 c HN 0.164 8.323 8.230 -0.118 0.000 0.475 34 V N 2.097 121.938 119.914 -0.121 0.000 2.617 34 V HA 0.422 4.467 4.120 -0.125 0.000 0.298 34 V C -1.325 174.674 176.094 -0.158 0.000 1.048 34 V CA -3.015 59.202 62.300 -0.137 0.000 0.964 34 V CB 2.220 33.952 31.823 -0.153 0.000 1.004 34 V HN 0.004 8.126 8.190 -0.114 0.000 0.466 35 A N 4.627 127.352 122.820 -0.157 0.000 2.506 35 A HA 0.606 4.816 4.320 -0.182 0.000 0.320 35 A C -0.645 176.770 177.584 -0.283 0.000 1.424 35 A CA -1.407 50.519 52.037 -0.185 0.000 1.044 35 A CB -0.293 18.634 19.000 -0.122 0.000 1.140 35 A HN 0.202 8.273 8.150 -0.132 0.000 0.538 36 V N 6.197 125.822 119.914 -0.482 0.000 2.530 36 V HA 0.203 4.001 4.120 -0.536 0.000 0.282 36 V C -1.177 174.526 176.094 -0.652 0.000 1.048 36 V CA -3.061 58.784 62.300 -0.758 0.000 0.997 36 V CB 0.862 31.743 31.823 -1.571 0.000 0.987 36 V HN -0.368 7.523 8.190 -0.498 0.000 0.477 37 P HA 0.009 4.335 4.420 -0.157 0.000 0.274 37 P C -1.154 176.064 177.300 -0.137 0.000 1.260 37 P CA -1.058 61.910 63.100 -0.219 0.000 0.793 37 P CB 0.670 32.294 31.700 -0.128 0.000 1.048 38 A N -1.794 121.036 122.820 0.016 0.000 2.545 38 A HA -0.256 4.217 4.320 0.247 -0.005 0.253 38 A C 0.802 178.543 177.584 0.262 0.000 1.074 38 A CA 1.105 53.239 52.037 0.161 0.000 0.760 38 A CB -0.670 18.383 19.000 0.087 0.000 1.005 38 A HN 0.203 8.349 8.150 -0.007 0.000 0.506 39 G N 3.242 112.353 108.800 0.518 0.000 2.352 39 G HA2 -0.486 3.836 3.960 0.385 0.000 0.295 39 G HA3 -0.486 3.551 3.960 0.188 0.035 0.295 39 G C -0.110 175.014 174.900 0.372 0.000 0.991 39 G CA 0.584 45.932 45.100 0.414 0.000 0.796 39 G HN 0.264 8.835 8.290 0.632 0.099 0.511 40 S N -1.077 114.846 115.700 0.373 0.000 3.268 40 S HA -0.568 4.017 4.470 -0.031 -0.134 0.347 40 S C -1.000 173.602 174.600 0.003 0.000 0.925 40 S CA 1.209 59.475 58.200 0.111 0.000 1.286 40 S CB -0.933 62.421 63.200 0.258 0.000 0.890 40 S HN -0.401 7.993 8.310 0.399 0.155 0.495 41 A N 3.692 126.491 122.820 -0.036 0.000 2.527 41 A HA 0.118 4.391 4.320 -0.079 0.000 0.313 41 A C -1.186 176.284 177.584 -0.190 0.000 1.410 41 A CA 0.091 52.076 52.037 -0.086 0.000 1.060 41 A CB -0.282 18.693 19.000 -0.043 0.000 1.137 41 A HN -0.508 7.643 8.150 -0.007 -0.005 0.542 42 Q N 2.735 122.371 119.800 -0.272 0.000 2.872 42 Q HA -0.097 4.097 4.340 -0.243 0.000 0.330 42 Q C -1.111 174.643 176.000 -0.411 0.000 0.751 42 Q CA -0.543 55.004 55.803 -0.427 0.000 0.990 42 Q CB -0.166 28.085 28.738 -0.811 0.000 1.324 42 Q HN -0.016 8.126 8.270 -0.214 0.000 0.483 43 Y N -3.080 117.238 120.300 0.030 0.000 2.271 43 Y HA -0.260 4.302 4.550 0.020 0.000 0.284 43 Y C -0.084 175.849 175.900 0.056 0.000 1.189 43 Y CA 0.631 58.751 58.100 0.034 0.000 1.229 43 Y CB -0.427 38.055 38.460 0.036 0.000 0.973 43 Y HN 0.050 7.943 8.280 -0.644 0.000 0.537 44 G N -1.445 107.352 108.800 -0.006 0.000 3.226 44 G HA2 -0.228 3.745 3.960 0.022 0.000 0.685 44 G HA3 -0.228 3.847 3.960 0.193 0.000 0.685 44 G C -1.437 173.693 174.900 0.384 0.000 1.207 44 G CA -0.801 44.391 45.100 0.153 0.000 0.877 44 G HN -0.762 7.052 8.290 -0.718 0.046 0.585 45 V N 2.195 122.254 119.914 0.242 0.000 3.295 45 V HA 0.546 4.965 4.120 0.326 -0.103 0.308 45 V C 0.134 176.275 176.094 0.079 0.000 1.068 45 V CA -1.361 61.055 62.300 0.193 0.000 1.062 45 V CB 1.157 33.006 31.823 0.044 0.000 1.162 45 V HN -0.287 7.998 8.190 0.159 0.000 0.456 46 G N -0.742 107.803 108.800 -0.425 0.000 2.342 46 G HA2 0.347 4.491 3.960 -0.045 0.000 0.297 46 G HA3 0.347 4.246 3.960 -0.102 0.000 0.297 46 G C -3.015 171.349 174.900 -0.893 0.000 1.313 46 G CA 0.768 45.608 45.100 -0.433 0.000 0.830 46 G HN -0.363 7.536 8.290 -0.650 0.000 0.506 47 V N -0.810 118.969 119.914 -0.225 0.000 2.752 47 V HA 0.711 4.861 4.120 -0.182 -0.139 0.302 47 V C -1.882 174.337 176.094 0.207 0.000 1.133 47 V CA -1.506 60.772 62.300 -0.037 0.000 0.919 47 V CB 4.129 35.976 31.823 0.038 0.000 1.026 47 V HN 0.196 8.358 8.190 0.102 0.088 0.429 48 V N 3.280 123.318 119.914 0.207 0.000 2.680 48 V HA 0.905 5.233 4.120 0.043 -0.181 0.309 48 V C -2.111 173.877 176.094 -0.177 0.000 1.052 48 V CA -3.543 58.791 62.300 0.057 0.000 0.908 48 V CB 2.963 34.863 31.823 0.127 0.000 1.001 48 V HN 0.431 8.766 8.190 0.242 0.000 0.431 49 L N 4.779 125.765 121.223 -0.395 0.000 2.454 49 L HA 0.585 4.657 4.340 -0.447 0.000 0.258 49 L C -1.828 174.807 176.870 -0.392 0.000 1.025 49 L CA -1.068 53.421 54.840 -0.585 0.000 0.901 49 L CB 2.310 43.536 42.059 -1.388 0.000 1.210 49 L HN -0.420 7.604 8.230 -0.343 0.000 0.457 50 N N 4.977 123.529 118.700 -0.246 0.000 2.530 50 N HA -0.090 4.540 4.740 -0.183 0.000 0.273 50 N C 0.069 175.487 175.510 -0.154 0.000 1.173 50 N CA -0.289 52.655 53.050 -0.177 0.000 0.967 50 N CB 0.534 38.947 38.487 -0.123 0.000 1.109 50 N HN 0.144 8.398 8.380 -0.209 0.000 0.453 51 G N 2.150 110.881 108.800 -0.116 0.000 2.614 51 G HA2 -0.214 3.720 3.960 -0.043 0.000 0.223 51 G HA3 -0.214 3.700 3.960 -0.077 0.000 0.223 51 G C -1.999 172.877 174.900 -0.041 0.000 1.171 51 G CA -0.268 44.791 45.100 -0.069 0.000 0.938 51 G HN -0.333 7.888 8.290 -0.115 0.000 0.561 52 V N -1.368 118.540 119.914 -0.009 0.000 3.113 52 V HA 0.289 4.435 4.120 0.044 0.000 0.316 52 V C -1.250 174.899 176.094 0.091 0.000 1.125 52 V CA -2.329 60.002 62.300 0.051 0.000 1.026 52 V CB 3.297 35.170 31.823 0.083 0.000 1.080 52 V HN -0.765 7.416 8.190 -0.015 0.000 0.444 53 A N 3.258 126.134 122.820 0.092 0.000 3.030 53 A HA 0.345 4.861 4.320 0.090 -0.142 0.335 53 A C -1.618 175.995 177.584 0.049 0.000 1.089 53 A CA -1.239 50.851 52.037 0.088 0.000 0.807 53 A CB 0.808 19.868 19.000 0.099 0.000 1.099 53 A HN 0.190 8.391 8.150 0.086 0.000 0.474 54 I N -0.489 120.056 120.570 -0.042 0.000 2.863 54 I HA 0.435 4.463 4.170 -0.237 0.000 0.311 54 I C -0.366 175.692 176.117 -0.098 0.000 1.026 54 I CA -2.646 58.493 61.300 -0.269 0.000 1.077 54 I CB 2.728 40.265 38.000 -0.773 0.000 1.262 54 I HN -0.564 7.682 8.210 0.060 0.000 0.461 55 E N 1.974 122.173 120.200 -0.002 0.000 2.347 55 E HA 0.141 4.471 4.350 -0.033 0.000 0.285 55 E C -1.634 174.976 176.600 0.016 0.000 0.925 55 E CA -0.863 55.541 56.400 0.007 0.000 0.779 55 E CB 3.353 33.086 29.700 0.055 0.000 1.233 55 E HN -0.165 8.267 8.360 0.121 0.000 0.414 56 E N 2.462 122.654 120.200 -0.013 0.000 3.740 56 E HA -0.388 3.958 4.350 -0.006 0.000 0.265 56 E C -0.838 175.771 176.600 0.016 0.000 1.532 56 E CA 1.242 57.642 56.400 -0.001 0.000 2.339 56 E CB -0.803 28.901 29.700 0.006 0.000 2.063 56 E HN 0.104 8.449 8.360 -0.025 0.000 0.441 57 G N -0.189 108.623 108.800 0.021 0.000 2.915 57 G HA2 0.006 4.140 3.960 0.051 0.000 0.298 57 G HA3 0.006 3.980 3.960 0.024 0.000 0.298 57 G C -0.840 174.072 174.900 0.020 0.000 0.837 57 G CA -0.061 45.058 45.100 0.032 0.000 1.752 57 G HN 0.305 8.603 8.290 0.013 0.000 0.526 58 T N 4.638 119.230 114.554 0.063 0.000 2.937 58 T HA 0.344 4.625 4.350 -0.115 0.000 0.283 58 T C -1.253 173.310 174.700 -0.229 0.000 1.012 58 T CA -1.855 60.199 62.100 -0.077 0.000 0.997 58 T CB 3.292 72.133 68.868 -0.045 0.000 1.136 58 T HN -0.286 8.018 8.240 0.155 0.029 0.551 59 T N 2.074 116.319 114.554 -0.516 0.000 2.899 59 T HA 0.235 4.464 4.350 -0.380 -0.107 0.284 59 T C -0.650 173.402 174.700 -1.081 0.000 1.004 59 T CA 0.156 61.921 62.100 -0.559 0.000 1.043 59 T CB 0.942 69.583 68.868 -0.378 0.000 1.013 59 T HN 0.137 8.082 8.240 -0.491 0.000 0.518 60 Y N -0.437 119.476 120.300 -0.644 0.000 2.558 60 Y HA 0.343 4.994 4.550 -0.289 -0.274 0.333 60 Y C -1.421 174.216 175.900 -0.437 0.000 1.125 60 Y CA -0.481 57.253 58.100 -0.611 0.000 1.039 60 Y CB 5.046 42.930 38.460 -0.961 0.000 1.331 60 Y HN 0.281 8.169 8.280 -0.653 0.000 0.456 61 T N 3.737 118.359 114.554 0.115 0.000 2.815 61 T HA 0.581 5.306 4.350 0.226 -0.240 0.289 61 T C -1.439 173.476 174.700 0.359 0.000 1.000 61 T CA -0.675 61.553 62.100 0.214 0.000 0.958 61 T CB 1.063 69.996 68.868 0.108 0.000 0.944 61 T HN 0.161 8.506 8.240 0.176 0.000 0.442 62 L N 8.466 129.966 121.223 0.462 0.000 2.281 62 L HA 0.314 4.900 4.340 0.410 0.000 0.285 62 L C -2.141 174.916 176.870 0.311 0.000 1.074 62 L CA -0.461 54.625 54.840 0.409 0.000 0.817 62 L CB 1.560 43.852 42.059 0.388 0.000 1.168 62 L HN 0.021 8.563 8.230 0.521 0.000 0.434 63 R N 7.870 128.543 120.500 0.288 0.000 2.451 63 R HA 0.943 5.645 4.340 0.120 -0.289 0.307 63 R C -1.980 174.474 176.300 0.256 0.000 0.965 63 R CA -1.739 54.474 56.100 0.189 0.000 0.865 63 R CB 2.410 32.785 30.300 0.124 0.000 1.174 63 R HN -0.130 8.324 8.270 0.306 0.000 0.455 64 Y N 3.420 123.776 120.300 0.094 0.000 2.521 64 Y HA 0.908 5.645 4.550 0.030 -0.168 0.332 64 Y C -2.520 173.410 175.900 0.049 0.000 1.121 64 Y CA -1.860 56.286 58.100 0.076 0.000 1.037 64 Y CB 3.208 41.770 38.460 0.170 0.000 1.330 64 Y HN 0.260 8.475 8.280 -0.109 0.000 0.452 65 T N 5.786 120.359 114.554 0.032 0.000 2.963 65 T HA 0.389 4.820 4.350 -0.261 -0.238 0.343 65 T C -0.936 173.845 174.700 0.134 0.000 1.146 65 T CA -0.966 61.097 62.100 -0.061 0.000 1.016 65 T CB -0.083 68.757 68.868 -0.047 0.000 1.046 65 T HN 0.430 8.755 8.240 0.142 0.000 0.496 66 A N 7.804 130.768 122.820 0.240 0.000 2.295 66 A HA 0.421 4.947 4.320 0.217 -0.076 0.318 66 A C -2.044 175.624 177.584 0.139 0.000 1.134 66 A CA -1.785 50.412 52.037 0.267 0.000 0.827 66 A CB 1.999 21.269 19.000 0.451 0.000 1.136 66 A HN -0.208 8.028 8.150 0.143 0.000 0.493 67 T N 0.285 114.906 114.554 0.112 0.000 3.355 67 T HA 0.098 4.490 4.350 0.070 0.000 0.324 67 T C -1.463 173.294 174.700 0.096 0.000 0.932 67 T CA 0.130 62.278 62.100 0.080 0.000 1.032 67 T CB 1.909 70.809 68.868 0.055 0.000 1.027 67 T HN -0.753 7.551 8.240 0.115 0.005 0.456 68 A N 6.951 129.840 122.820 0.115 0.000 2.290 68 A HA 0.504 5.085 4.320 0.188 -0.148 0.310 68 A C -0.247 177.421 177.584 0.139 0.000 1.202 68 A CA -2.038 50.107 52.037 0.180 0.000 0.837 68 A CB 0.985 20.146 19.000 0.269 0.000 1.139 68 A HN 0.098 8.304 8.150 0.094 0.000 0.509 69 S N 0.854 116.640 115.700 0.143 0.000 2.428 69 S HA -0.324 4.190 4.470 0.073 0.000 0.240 69 S C -0.066 174.592 174.600 0.096 0.000 1.036 69 S CA 2.495 60.757 58.200 0.103 0.000 1.009 69 S CB 0.164 63.428 63.200 0.106 0.000 0.803 69 S HN 0.536 8.938 8.310 0.153 0.000 0.486 70 T N -2.342 112.286 114.554 0.125 0.000 2.938 70 T HA 0.118 4.487 4.350 0.032 0.000 0.285 70 T C -1.173 173.509 174.700 -0.030 0.000 1.028 70 T CA -0.988 61.138 62.100 0.042 0.000 1.005 70 T CB 1.997 70.898 68.868 0.055 0.000 1.157 70 T HN -0.662 7.656 8.240 0.205 0.045 0.550 71 D N 4.623 124.977 120.400 -0.076 0.000 2.845 71 D HA 0.069 4.824 4.640 -0.064 -0.153 0.235 71 D C -0.344 175.848 176.300 -0.180 0.000 1.158 71 D CA -0.190 53.754 54.000 -0.094 0.000 0.990 71 D CB -0.688 40.070 40.800 -0.070 0.000 1.094 71 D HN 0.233 8.561 8.370 -0.071 0.000 0.486 72 V N 0.727 120.479 119.914 -0.269 0.000 2.649 72 V HA 0.076 3.918 4.120 -0.463 0.000 0.292 72 V C -1.668 174.263 176.094 -0.270 0.000 1.055 72 V CA -0.358 61.681 62.300 -0.435 0.000 1.023 72 V CB 1.967 33.273 31.823 -0.862 0.000 0.992 72 V HN -0.552 7.446 8.190 -0.208 0.068 0.480 73 T N 10.116 124.509 114.554 -0.269 0.000 3.060 73 T HA 0.273 4.641 4.350 -0.242 -0.164 0.367 73 T C -0.586 173.746 174.700 -0.614 0.000 1.229 73 T CA -1.137 60.796 62.100 -0.278 0.000 1.104 73 T CB -0.255 68.525 68.868 -0.147 0.000 1.083 73 T HN 0.080 8.171 8.240 -0.248 0.000 0.524 74 V N 1.056 120.436 119.914 -0.890 0.000 4.635 74 V HA 0.238 1.384 4.120 -4.956 0.000 0.272 74 V C -1.534 173.880 176.094 -1.134 0.000 1.265 74 V CA -2.559 58.515 62.300 -2.043 0.000 0.747 74 V CB 1.201 32.398 31.823 -1.044 0.000 1.246 74 V HN -0.450 7.417 8.190 -0.540 0.000 0.404 75 R N -3.266 116.799 120.500 -0.725 0.000 2.628 75 R HA 0.353 4.631 4.340 -0.286 -0.110 0.288 75 R C -1.810 174.283 176.300 -0.345 0.000 0.980 75 R CA -1.275 54.642 56.100 -0.306 0.000 0.891 75 R CB 4.166 34.462 30.300 -0.005 0.000 1.188 75 R HN -0.638 7.228 8.270 -0.673 0.000 0.450 76 A N 2.361 124.951 122.820 -0.384 0.000 2.498 76 A HA 1.228 5.450 4.320 -0.590 -0.257 0.298 76 A C -2.188 175.225 177.584 -0.285 0.000 1.075 76 A CA -2.091 49.603 52.037 -0.571 0.000 0.714 76 A CB 4.050 22.420 19.000 -1.050 0.000 1.299 76 A HN 0.345 8.321 8.150 -0.290 0.000 0.407 77 L N -5.787 115.331 121.223 -0.176 0.000 2.547 77 L HA 0.401 4.653 4.340 -0.147 0.000 0.309 77 L C -2.647 174.200 176.870 -0.038 0.000 0.696 77 L CA 0.422 55.198 54.840 -0.107 0.000 1.149 77 L CB 1.175 43.184 42.059 -0.083 0.000 1.700 77 L HN -0.124 8.024 8.230 -0.137 0.000 0.336 78 V N -3.268 116.620 119.914 -0.043 0.000 3.232 78 V HA 0.677 4.900 4.120 -0.034 -0.124 0.303 78 V C -0.620 175.470 176.094 -0.005 0.000 1.311 78 V CA -1.765 60.528 62.300 -0.010 0.000 1.061 78 V CB 4.240 36.102 31.823 0.065 0.000 1.085 78 V HN -0.295 7.861 8.190 -0.055 0.000 0.447 79 G N -0.684 107.977 108.800 -0.232 0.000 2.427 79 G HA2 0.116 4.368 3.960 0.189 0.000 0.306 79 G HA3 0.116 4.022 3.960 -0.090 0.000 0.306 79 G C -3.554 170.848 174.900 -0.829 0.000 1.280 79 G CA 0.668 45.646 45.100 -0.204 0.000 0.837 79 G HN -0.440 7.562 8.290 -0.479 0.000 0.482 80 Q N -1.018 118.625 119.800 -0.263 0.000 2.337 80 Q HA 0.292 4.467 4.340 -0.513 -0.143 0.266 80 Q C -1.271 174.709 176.000 -0.032 0.000 1.023 80 Q CA -1.797 53.885 55.803 -0.202 0.000 0.829 80 Q CB 3.366 32.188 28.738 0.140 0.000 1.306 80 Q HN 0.109 8.378 8.270 -0.002 0.000 0.449 81 N N 6.354 125.013 118.700 -0.068 0.000 2.602 81 N HA 0.109 4.890 4.740 0.069 0.000 0.238 81 N C -1.589 173.951 175.510 0.050 0.000 1.084 81 N CA -0.546 52.515 53.050 0.017 0.000 0.952 81 N CB 0.007 38.466 38.487 -0.047 0.000 1.244 81 N HN 0.104 8.272 8.380 -0.133 0.133 0.512 82 G N 0.943 109.848 108.800 0.174 0.000 2.528 82 G HA2 -0.242 3.830 3.960 0.186 0.000 0.681 82 G HA3 -0.242 3.655 3.960 -0.105 0.000 0.681 82 G C -1.942 172.341 174.900 -1.028 0.000 1.340 82 G CA -0.894 44.147 45.100 -0.098 0.000 0.855 82 G HN -0.688 7.887 8.290 0.475 0.000 0.649 83 A N 1.984 123.785 122.820 -1.697 0.000 2.577 83 A HA -0.015 2.726 4.320 -2.747 -0.069 0.233 83 A C -1.686 175.511 177.584 -0.645 0.000 1.076 83 A CA -0.405 50.654 52.037 -1.629 0.000 0.767 83 A CB -0.663 17.949 19.000 -0.647 0.000 1.017 83 A HN -0.120 7.463 8.150 -0.945 0.000 0.511 84 P HA -0.051 4.195 4.420 -0.290 0.000 0.253 84 P C -1.471 175.740 177.300 -0.148 0.000 1.281 84 P CA -0.050 62.883 63.100 -0.279 0.000 0.792 84 P CB -0.036 31.625 31.700 -0.065 0.000 1.193 85 Y N -4.031 116.294 120.300 0.042 0.000 2.511 85 Y HA -0.386 4.194 4.550 0.039 -0.007 0.022 85 Y C -0.996 174.951 175.900 0.079 0.000 1.706 85 Y CA 1.252 59.380 58.100 0.047 0.000 1.416 85 Y CB -1.503 36.973 38.460 0.026 0.000 2.062 85 Y HN -0.449 7.385 8.280 -0.629 0.069 0.255 86 G N 0.516 109.477 108.800 0.269 0.000 2.193 86 G HA2 0.002 4.071 3.960 0.182 0.000 0.305 86 G HA3 0.002 4.091 3.960 0.215 0.000 0.305 86 G C -2.114 172.944 174.900 0.263 0.000 1.427 86 G CA -0.284 44.951 45.100 0.226 0.000 1.137 86 G HN -0.066 8.389 8.290 0.276 0.000 0.576 87 T N 3.222 117.887 114.554 0.185 0.000 2.882 87 T HA 0.248 4.854 4.350 0.211 -0.129 0.287 87 T C 0.235 175.034 174.700 0.164 0.000 0.992 87 T CA -2.144 60.059 62.100 0.171 0.000 1.076 87 T CB 1.894 70.818 68.868 0.093 0.000 0.961 87 T HN -0.190 8.138 8.240 0.147 0.000 0.490 88 V N -2.289 117.726 119.914 0.169 0.000 3.612 88 V HA 0.388 4.595 4.120 0.144 0.000 0.268 88 V C -1.103 174.993 176.094 0.004 0.000 1.365 88 V CA -1.318 61.063 62.300 0.134 0.000 1.044 88 V CB 1.193 33.139 31.823 0.204 0.000 0.820 88 V HN -0.155 8.151 8.190 0.193 0.000 0.444 89 L N 0.464 121.633 121.223 -0.089 0.000 2.346 89 L HA 0.232 4.441 4.340 -0.217 0.000 0.274 89 L C -1.046 175.776 176.870 -0.079 0.000 1.007 89 L CA 0.120 54.845 54.840 -0.191 0.000 0.818 89 L CB 2.575 44.434 42.059 -0.333 0.000 1.284 89 L HN -0.988 7.227 8.230 -0.024 0.000 0.424 90 D N 1.894 122.257 120.400 -0.061 0.000 2.527 90 D HA 0.255 4.876 4.640 -0.032 0.000 0.242 90 D C -1.189 175.093 176.300 -0.030 0.000 1.285 90 D CA -0.099 53.884 54.000 -0.030 0.000 0.886 90 D CB 0.847 41.647 40.800 0.000 0.000 1.402 90 D HN 0.285 8.614 8.370 -0.068 0.000 0.528 91 T N 0.203 114.725 114.554 -0.053 0.000 2.812 91 T HA 0.386 4.721 4.350 -0.025 0.000 0.294 91 T C -1.604 173.047 174.700 -0.081 0.000 1.159 91 T CA -1.608 60.464 62.100 -0.045 0.000 1.008 91 T CB 2.743 71.592 68.868 -0.031 0.000 1.289 91 T HN -0.218 7.975 8.240 -0.078 0.000 0.514 92 S N 1.151 116.805 115.700 -0.076 0.000 2.566 92 S HA 0.516 4.952 4.470 -0.194 -0.083 0.324 92 S C -1.918 172.607 174.600 -0.125 0.000 1.081 92 S CA -2.465 55.654 58.200 -0.135 0.000 1.105 92 S CB 1.132 64.273 63.200 -0.098 0.000 0.981 92 S HN 0.095 8.376 8.310 -0.047 0.000 0.464 93 P HA 0.052 4.511 4.420 0.065 0.000 0.273 93 P C -1.529 175.725 177.300 -0.077 0.000 1.319 93 P CA -0.444 62.620 63.100 -0.059 0.000 0.885 93 P CB -0.085 31.524 31.700 -0.151 0.000 1.015 94 A N 5.189 127.985 122.820 -0.040 0.000 2.407 94 A HA -0.039 4.220 4.320 -0.100 0.000 0.248 94 A C -0.949 176.621 177.584 -0.023 0.000 1.082 94 A CA -0.320 51.682 52.037 -0.058 0.000 0.785 94 A CB 1.114 20.087 19.000 -0.044 0.000 1.020 94 A HN -0.265 7.877 8.150 -0.014 0.000 0.489 95 L N -0.563 120.637 121.223 -0.038 0.000 2.341 95 L HA 0.319 4.673 4.340 0.024 0.000 0.254 95 L C -0.923 175.940 176.870 -0.013 0.000 1.040 95 L CA -0.938 53.903 54.840 0.001 0.000 0.837 95 L CB 4.356 46.431 42.059 0.027 0.000 1.425 95 L HN -0.170 8.017 8.230 -0.072 0.000 0.414 96 T N -0.785 113.774 114.554 0.009 0.000 2.661 96 T HA 0.248 4.693 4.350 -0.007 -0.100 0.305 96 T C -1.483 173.229 174.700 0.020 0.000 1.441 96 T CA -1.747 60.355 62.100 0.003 0.000 0.999 96 T CB 1.443 70.307 68.868 -0.007 0.000 1.650 96 T HN 0.425 8.681 8.240 0.027 0.000 0.489 97 S N 0.115 115.824 115.700 0.016 0.000 2.547 97 S HA -0.062 4.429 4.470 0.034 0.000 0.235 97 S C 0.397 175.007 174.600 0.018 0.000 0.980 97 S CA 1.478 59.691 58.200 0.023 0.000 0.941 97 S CB 0.176 63.386 63.200 0.017 0.000 0.763 97 S HN 0.267 8.581 8.310 0.008 0.000 0.532 98 E N 0.895 121.102 120.200 0.012 0.000 2.259 98 E HA 0.401 4.756 4.350 0.008 0.000 0.257 98 E C -2.660 173.944 176.600 0.007 0.000 0.998 98 E CA -3.696 52.708 56.400 0.007 0.000 0.866 98 E CB 1.475 31.175 29.700 -0.001 0.000 1.220 98 E HN -0.828 7.455 8.360 0.009 0.083 0.415 99 P HA 0.205 4.629 4.420 0.008 0.000 0.276 99 P C -0.814 176.475 177.300 -0.018 0.000 1.235 99 P CA -0.396 62.703 63.100 -0.003 0.000 0.772 99 P CB 0.659 32.354 31.700 -0.008 0.000 0.871 100 R N 3.596 124.082 120.500 -0.023 0.000 2.335 100 R HA 0.253 4.559 4.340 -0.056 0.000 0.302 100 R C -1.084 175.135 176.300 -0.135 0.000 1.147 100 R CA -1.517 54.548 56.100 -0.058 0.000 1.111 100 R CB 1.033 31.315 30.300 -0.030 0.000 1.122 100 R HN -0.227 8.040 8.270 -0.005 0.000 0.557 101 Q N 4.057 123.775 119.800 -0.138 0.000 2.394 101 Q HA -0.116 4.091 4.340 -0.221 0.000 0.248 101 Q C -0.893 174.927 176.000 -0.300 0.000 0.992 101 Q CA 0.422 56.106 55.803 -0.199 0.000 0.888 101 Q CB 1.073 29.742 28.738 -0.115 0.000 1.257 101 Q HN 0.264 8.476 8.270 -0.096 0.000 0.462 102 V N 4.224 123.886 119.914 -0.420 0.000 2.686 102 V HA 0.231 4.193 4.120 -0.263 0.000 0.306 102 V C -1.963 174.033 176.094 -0.163 0.000 1.065 102 V CA -1.590 60.471 62.300 -0.399 0.000 0.894 102 V CB 3.458 34.687 31.823 -0.989 0.000 1.004 102 V HN 0.226 8.177 8.190 -0.398 0.000 0.424 103 T N 6.278 120.800 114.554 -0.053 0.000 3.335 103 T HA 0.510 5.100 4.350 0.066 -0.200 0.321 103 T C -1.138 173.603 174.700 0.067 0.000 0.960 103 T CA -0.815 61.302 62.100 0.029 0.000 1.034 103 T CB 1.287 70.158 68.868 0.007 0.000 1.040 103 T HN 0.230 8.436 8.240 -0.056 0.000 0.454 104 E N 4.854 125.134 120.200 0.132 0.000 2.413 104 E HA 0.343 4.756 4.350 0.105 0.000 0.277 104 E C -1.648 175.081 176.600 0.215 0.000 0.958 104 E CA -1.492 55.000 56.400 0.153 0.000 0.779 104 E CB 4.293 34.092 29.700 0.165 0.000 1.278 104 E HN -0.109 8.356 8.360 0.175 0.000 0.456 105 T N 3.401 118.056 114.554 0.169 0.000 2.874 105 T HA 0.728 5.334 4.350 0.102 -0.195 0.321 105 T C -0.889 173.900 174.700 0.149 0.000 1.075 105 T CA -0.510 61.658 62.100 0.113 0.000 0.966 105 T CB -0.152 68.732 68.868 0.028 0.000 1.001 105 T HN 0.273 8.593 8.240 0.133 0.000 0.476 106 F N 5.735 125.752 119.950 0.110 0.000 2.470 106 F HA 0.450 5.026 4.527 0.081 0.000 0.329 106 F C -1.673 174.208 175.800 0.134 0.000 1.072 106 F CA -2.508 55.557 58.000 0.109 0.000 0.989 106 F CB 2.356 41.427 39.000 0.118 0.000 1.193 106 F HN 0.157 8.542 8.300 0.141 0.000 0.481 107 T N 4.001 118.621 114.554 0.111 0.000 2.875 107 T HA 0.138 4.547 4.350 -0.119 -0.131 0.307 107 T C -0.665 174.161 174.700 0.209 0.000 1.013 107 T CA -0.191 61.927 62.100 0.029 0.000 0.970 107 T CB -0.745 68.153 68.868 0.050 0.000 0.986 107 T HN 0.183 8.564 8.240 0.235 0.000 0.536 108 A N 7.043 130.009 122.820 0.242 0.000 2.507 108 A HA -0.143 4.475 4.320 0.496 0.000 0.281 108 A C -0.702 176.964 177.584 0.135 0.000 1.154 108 A CA 0.416 52.648 52.037 0.323 0.000 0.828 108 A CB -0.350 18.732 19.000 0.137 0.000 1.069 108 A HN 0.151 8.371 8.150 0.116 0.000 0.522 109 S N 2.657 118.426 115.700 0.115 0.000 3.149 109 S HA -0.056 4.444 4.470 0.051 0.000 0.228 109 S C -1.224 173.384 174.600 0.014 0.000 1.393 109 S CA -1.073 57.163 58.200 0.060 0.000 1.224 109 S CB -1.006 62.242 63.200 0.079 0.000 1.112 109 S HN 0.140 8.551 8.310 0.167 0.000 0.502 110 A N 0.615 123.390 122.820 -0.076 0.000 3.201 110 A HA 0.252 4.557 4.320 -0.024 0.000 0.303 110 A C -2.264 175.180 177.584 -0.233 0.000 1.173 110 A CA -0.290 51.676 52.037 -0.118 0.000 0.621 110 A CB 1.358 20.298 19.000 -0.100 0.000 1.468 110 A HN -0.555 7.452 8.150 -0.103 0.081 0.632 111 T N -0.946 113.468 114.554 -0.233 0.000 3.335 111 T HA 0.225 4.557 4.350 -0.225 -0.118 0.321 111 T C -1.945 172.813 174.700 0.096 0.000 0.960 111 T CA 0.159 62.169 62.100 -0.150 0.000 1.034 111 T CB 1.348 70.205 68.868 -0.018 0.000 1.040 111 T HN -0.078 8.111 8.240 -0.084 0.000 0.454 112 Y N 4.471 124.760 120.300 -0.017 0.000 2.854 112 Y HA 0.383 5.066 4.550 -0.022 -0.147 0.330 112 Y C -1.618 174.271 175.900 -0.019 0.000 1.037 112 Y CA -4.733 53.351 58.100 -0.026 0.000 1.263 112 Y CB 0.218 38.649 38.460 -0.048 0.000 1.120 112 Y HN -0.253 7.775 8.280 -0.188 0.140 0.532 113 P HA 0.040 4.500 4.420 0.067 0.000 0.276 113 P C -0.455 176.877 177.300 0.054 0.000 1.230 113 P CA -0.452 62.692 63.100 0.074 0.000 0.776 113 P CB 0.823 32.552 31.700 0.048 0.000 0.888 114 A N 3.629 126.473 122.820 0.041 0.000 3.135 114 A HA 0.084 4.413 4.320 0.015 0.000 0.253 114 A C -1.083 176.508 177.584 0.010 0.000 1.638 114 A CA -0.382 51.668 52.037 0.022 0.000 1.295 114 A CB -1.058 17.957 19.000 0.024 0.000 1.106 114 A HN 0.267 8.443 8.150 0.044 0.000 0.648 115 T N 1.351 115.909 114.554 0.007 0.000 3.103 115 T HA 0.239 4.588 4.350 -0.002 0.000 0.352 115 T C -2.957 171.739 174.700 -0.007 0.000 1.048 115 T CA -2.400 59.700 62.100 -0.000 0.000 1.175 115 T CB 0.698 69.568 68.868 0.004 0.000 1.029 115 T HN -0.488 7.679 8.240 0.010 0.080 0.498 116 P HA 0.125 4.659 4.420 -0.021 -0.127 0.274 116 P C -1.693 175.597 177.300 -0.016 0.000 1.291 116 P CA -0.459 62.630 63.100 -0.018 0.000 0.815 116 P CB -0.219 31.467 31.700 -0.024 0.000 0.897 117 A N 5.630 128.441 122.820 -0.016 0.000 2.507 117 A HA 0.263 4.575 4.320 -0.013 0.000 0.284 117 A C -0.953 176.621 177.584 -0.016 0.000 1.281 117 A CA -1.046 50.983 52.037 -0.014 0.000 0.744 117 A CB 2.045 21.038 19.000 -0.012 0.000 1.332 117 A HN 0.024 8.163 8.150 -0.018 0.000 0.454 118 A N -2.237 120.575 122.820 -0.014 0.000 1.970 118 A HA -0.075 4.237 4.320 -0.012 0.000 0.216 118 A C 0.645 178.219 177.584 -0.017 0.000 1.170 118 A CA 2.228 54.257 52.037 -0.013 0.000 0.645 118 A CB -0.126 18.867 19.000 -0.011 0.000 0.816 118 A HN 0.208 8.351 8.150 -0.012 0.000 0.447 119 D N -3.275 117.114 120.400 -0.019 0.000 2.454 119 D HA 0.004 4.627 4.640 -0.028 0.000 0.219 119 D C -1.196 175.085 176.300 -0.032 0.000 1.081 119 D CA 0.444 54.429 54.000 -0.025 0.000 0.867 119 D CB 0.843 41.632 40.800 -0.019 0.000 1.054 119 D HN -0.116 8.244 8.370 -0.016 0.000 0.500 120 D N 0.711 121.096 120.400 -0.025 0.000 2.443 120 D HA 0.414 5.036 4.640 -0.030 0.000 0.221 120 D C -1.557 174.727 176.300 -0.026 0.000 1.097 120 D CA -2.392 51.593 54.000 -0.024 0.000 0.865 120 D CB 1.684 42.475 40.800 -0.014 0.000 1.034 120 D HN -0.040 8.318 8.370 -0.020 0.000 0.511 121 P HA 0.018 4.418 4.420 -0.033 0.000 0.323 121 P C -1.132 176.157 177.300 -0.018 0.000 1.319 121 P CA -0.134 62.943 63.100 -0.039 0.000 0.741 121 P CB 1.763 33.418 31.700 -0.074 0.000 1.545 122 E N -3.481 116.706 120.200 -0.021 0.000 2.212 122 E HA 0.215 4.679 4.350 0.039 -0.090 0.139 122 E C -1.475 175.097 176.600 -0.047 0.000 1.180 122 E CA -0.896 55.503 56.400 -0.002 0.000 0.838 122 E CB 1.960 31.645 29.700 -0.024 0.000 2.142 122 E HN -0.286 8.052 8.360 -0.036 0.000 0.492 123 G N -2.510 106.210 108.800 -0.134 0.000 2.703 123 G HA2 0.424 4.079 3.960 -0.636 0.000 0.294 123 G HA3 0.424 3.850 3.960 -0.898 -0.005 0.294 123 G C -2.848 171.821 174.900 -0.386 0.000 1.451 123 G CA 0.380 45.155 45.100 -0.541 0.000 0.869 123 G HN -0.087 8.157 8.290 -0.076 0.000 0.516 124 Q N -0.631 118.898 119.800 -0.452 0.000 2.870 124 Q HA 0.531 4.742 4.340 -0.215 0.000 0.366 124 Q C -2.448 173.421 176.000 -0.218 0.000 0.738 124 Q CA -1.758 53.886 55.803 -0.266 0.000 0.870 124 Q CB 3.534 32.140 28.738 -0.220 0.000 1.237 124 Q HN -0.127 7.775 8.270 -0.615 0.000 0.497 125 I N -0.670 119.788 120.570 -0.187 0.000 2.530 125 I HA 0.373 4.675 4.170 0.007 -0.128 0.297 125 I C -1.741 174.421 176.117 0.076 0.000 1.011 125 I CA -1.915 59.361 61.300 -0.040 0.000 1.107 125 I CB 4.089 42.033 38.000 -0.093 0.000 1.285 125 I HN -0.389 7.663 8.210 -0.263 0.000 0.436 126 A N 5.591 128.533 122.820 0.204 0.000 2.304 126 A HA 0.438 4.898 4.320 0.233 0.000 0.314 126 A C -1.963 175.861 177.584 0.401 0.000 1.187 126 A CA -1.587 50.598 52.037 0.247 0.000 0.810 126 A CB 2.644 21.708 19.000 0.106 0.000 1.183 126 A HN 0.232 8.481 8.150 0.165 0.000 0.487 127 F N 3.616 123.623 119.950 0.095 0.000 2.359 127 F HA 0.469 5.147 4.527 0.024 -0.137 0.370 127 F C -1.036 174.814 175.800 0.082 0.000 1.077 127 F CA -2.124 55.917 58.000 0.069 0.000 1.136 127 F CB 1.533 40.598 39.000 0.108 0.000 1.387 127 F HN 0.240 8.844 8.300 0.507 0.000 0.468 128 Q N 3.404 123.307 119.800 0.172 0.000 2.337 128 Q HA 0.206 4.717 4.340 0.284 0.000 0.255 128 Q C -1.084 175.141 176.000 0.375 0.000 0.997 128 Q CA -0.437 55.532 55.803 0.276 0.000 0.925 128 Q CB 0.482 29.398 28.738 0.296 0.000 1.212 128 Q HN 0.398 8.704 8.270 0.060 0.000 0.436 129 L N 2.270 123.708 121.223 0.358 0.000 3.108 129 L HA 0.203 4.959 4.340 0.693 0.000 0.251 129 L C -0.624 176.551 176.870 0.509 0.000 1.315 129 L CA -0.955 54.194 54.840 0.514 0.000 1.048 129 L CB -0.439 41.789 42.059 0.281 0.000 1.432 129 L HN 0.079 8.359 8.230 0.251 0.100 0.543 130 G N -0.426 108.618 108.800 0.407 0.000 2.404 130 G HA2 0.063 4.161 3.960 0.136 0.000 0.316 130 G HA3 0.063 4.074 3.960 0.084 0.000 0.316 130 G C -0.050 174.742 174.900 -0.180 0.000 1.074 130 G CA -0.810 44.360 45.100 0.117 0.000 0.989 130 G HN -0.460 8.064 8.290 0.518 0.077 0.430 131 G N 5.935 114.699 108.800 -0.060 0.000 2.487 131 G HA2 -0.322 3.812 3.960 -0.037 0.000 0.243 131 G HA3 -0.322 3.477 3.960 -0.268 0.000 0.243 131 G C -1.501 173.110 174.900 -0.482 0.000 0.918 131 G CA 0.435 45.416 45.100 -0.198 0.000 1.260 131 G HN -0.329 8.022 8.290 0.101 0.000 0.408 132 F N 1.785 121.728 119.950 -0.012 0.000 1.806 132 F HA 0.158 4.617 4.527 -0.114 0.000 0.245 132 F C -0.390 175.170 175.800 -0.401 0.000 1.158 132 F CA -0.166 57.733 58.000 -0.168 0.000 1.289 132 F CB 1.613 40.546 39.000 -0.112 0.000 1.718 132 F HN 0.017 8.393 8.300 0.127 0.000 0.480 133 S N -0.776 114.521 115.700 -0.671 0.000 2.686 133 S HA -0.001 4.156 4.470 -0.523 0.000 0.270 133 S C 0.042 174.424 174.600 -0.363 0.000 1.194 133 S CA -1.590 56.122 58.200 -0.813 0.000 0.990 133 S CB 1.750 63.807 63.200 -1.905 0.000 1.029 133 S HN -0.534 7.147 8.310 -1.048 0.000 0.560 134 A N 1.161 123.859 122.820 -0.203 0.000 2.250 134 A HA 0.069 4.374 4.320 -0.025 0.000 0.222 134 A C -0.451 177.183 177.584 0.083 0.000 1.768 134 A CA 1.033 53.049 52.037 -0.036 0.000 0.660 134 A CB 0.304 19.282 19.000 -0.038 0.000 1.318 134 A HN 0.564 8.569 8.150 -0.242 0.000 0.527 135 D N -0.348 120.108 120.400 0.094 0.000 2.384 135 D HA -0.074 4.642 4.640 0.127 0.000 0.244 135 D C 0.358 176.847 176.300 0.316 0.000 1.251 135 D CA 0.045 54.137 54.000 0.154 0.000 0.961 135 D CB 0.867 41.729 40.800 0.102 0.000 1.116 135 D HN -0.172 8.225 8.370 0.045 0.000 0.484 136 A N -1.020 121.947 122.820 0.244 0.000 2.540 136 A HA -0.205 4.418 4.320 0.246 -0.156 0.239 136 A C -0.429 177.352 177.584 0.329 0.000 1.061 136 A CA 1.157 53.334 52.037 0.234 0.000 0.758 136 A CB 0.124 19.166 19.000 0.070 0.000 0.991 136 A HN 0.252 8.495 8.150 0.154 0.000 0.502 137 W N 2.380 123.687 121.300 0.012 0.000 3.689 137 W HA 0.377 5.042 4.660 0.008 0.000 0.381 137 W C -2.811 173.713 176.519 0.008 0.000 1.098 137 W CA -1.456 55.896 57.345 0.011 0.000 1.068 137 W CB 0.804 30.274 29.460 0.016 0.000 1.581 137 W HN -0.235 7.888 8.180 -0.095 0.000 0.618 138 T N -2.295 112.244 114.554 -0.024 0.000 2.718 138 T HA 0.221 4.372 4.350 -0.433 -0.061 0.306 138 T C -2.383 172.370 174.700 0.089 0.000 1.485 138 T CA -0.386 61.616 62.100 -0.162 0.000 0.997 138 T CB 2.438 71.263 68.868 -0.071 0.000 1.504 138 T HN -0.235 8.288 8.240 0.472 0.000 0.497 139 L N 0.619 121.852 121.223 0.017 0.000 2.385 139 L HA 0.372 4.802 4.340 0.150 0.000 0.273 139 L C -2.001 174.882 176.870 0.021 0.000 0.990 139 L CA -0.567 54.322 54.840 0.082 0.000 0.821 139 L CB 4.208 46.322 42.059 0.092 0.000 1.279 139 L HN -0.205 7.981 8.230 -0.072 0.000 0.412 140 c N 4.173 122.801 118.600 0.048 0.000 2.437 140 c HA 0.586 5.315 4.570 -0.018 -0.170 0.307 140 c C 0.116 174.241 174.090 0.058 0.000 1.093 140 c CA -0.711 55.633 56.329 0.024 0.000 1.463 140 c CB -1.107 41.423 42.510 0.033 0.000 1.926 140 c HN 0.613 8.872 8.230 0.085 0.022 0.420 141 L N 4.525 125.772 121.223 0.040 0.000 2.569 141 L HA 0.610 5.221 4.340 0.157 -0.177 0.247 141 L C -0.816 176.168 176.870 0.190 0.000 1.135 141 L CA -0.636 54.276 54.840 0.121 0.000 0.812 141 L CB 1.550 43.623 42.059 0.023 0.000 1.431 141 L HN -0.079 8.123 8.230 -0.046 0.000 0.499 142 D N -8.144 112.317 120.400 0.103 0.000 4.610 142 D HA 0.012 4.616 4.640 -0.059 0.000 0.202 142 D C -1.977 174.165 176.300 -0.262 0.000 1.379 142 D CA 0.182 54.142 54.000 -0.068 0.000 0.941 142 D CB 0.058 40.877 40.800 0.031 0.000 1.336 142 D HN 0.162 8.573 8.370 0.067 0.000 0.931 143 D N -2.015 118.161 120.400 -0.375 0.000 3.279 143 D HA -0.021 4.568 4.640 -0.290 -0.123 0.170 143 D C -1.755 174.484 176.300 -0.102 0.000 1.215 143 D CA 0.400 54.261 54.000 -0.233 0.000 1.618 143 D CB 1.109 41.850 40.800 -0.099 0.000 1.028 143 D HN -0.322 7.777 8.370 -0.451 0.000 0.783 144 V N 1.859 121.681 119.914 -0.153 0.000 2.350 144 V HA 0.880 5.425 4.120 0.235 -0.283 0.276 144 V C -1.543 174.642 176.094 0.152 0.000 1.028 144 V CA -2.806 59.580 62.300 0.142 0.000 0.860 144 V CB -0.416 31.622 31.823 0.358 0.000 0.990 144 V HN -0.071 7.861 8.190 -0.430 0.000 0.453 145 A N 9.008 131.935 122.820 0.178 0.000 2.427 145 A HA 0.506 4.913 4.320 0.145 0.000 0.298 145 A C -2.758 174.947 177.584 0.200 0.000 1.036 145 A CA -0.694 51.436 52.037 0.154 0.000 0.701 145 A CB 3.122 22.180 19.000 0.097 0.000 1.250 145 A HN -0.045 8.231 8.150 0.211 0.000 0.412 146 L N 2.535 123.879 121.223 0.202 0.000 2.410 146 L HA 0.803 5.531 4.340 0.288 -0.215 0.270 146 L C -1.408 175.605 176.870 0.238 0.000 0.983 146 L CA -0.261 54.732 54.840 0.255 0.000 0.822 146 L CB 3.182 45.401 42.059 0.265 0.000 1.285 146 L HN 0.254 8.589 8.230 0.175 0.000 0.409 147 D N 3.548 124.103 120.400 0.258 0.000 2.623 147 D HA 0.338 5.112 4.640 0.222 0.000 0.241 147 D C -1.877 174.469 176.300 0.077 0.000 1.241 147 D CA -0.588 53.524 54.000 0.188 0.000 0.788 147 D CB 3.891 44.746 40.800 0.092 0.000 1.413 147 D HN -0.050 8.483 8.370 0.271 0.000 0.429 148 S N -0.799 114.829 115.700 -0.119 0.000 2.617 148 S HA 0.267 4.345 4.470 -0.883 -0.138 0.283 148 S C -0.360 174.062 174.600 -0.296 0.000 1.189 148 S CA -0.848 57.025 58.200 -0.544 0.000 1.036 148 S CB 2.283 65.079 63.200 -0.674 0.000 1.014 148 S HN 0.057 8.356 8.310 -0.018 0.000 0.522 149 E N 4.012 124.024 120.200 -0.313 0.000 2.037 149 E HA -0.105 4.165 4.350 -0.133 0.000 0.253 149 E C -0.696 175.817 176.600 -0.145 0.000 1.265 149 E CA 0.902 57.193 56.400 -0.181 0.000 0.972 149 E CB -0.496 29.099 29.700 -0.176 0.000 1.054 149 E HN 0.422 8.524 8.360 -0.430 0.000 0.432 150 V N 6.703 126.555 119.914 -0.104 0.000 3.177 150 V HA 0.119 4.188 4.120 -0.084 0.000 0.342 150 V C -1.377 174.685 176.094 -0.054 0.000 1.379 150 V CA -1.181 61.073 62.300 -0.076 0.000 1.191 150 V CB 0.916 32.703 31.823 -0.061 0.000 1.167 150 V HN -0.233 7.902 8.190 -0.091 0.000 0.471 151 E N 0.832 121.000 120.200 -0.053 0.000 2.146 151 E HA 0.336 4.667 4.350 -0.031 0.000 0.282 151 E C -1.636 174.942 176.600 -0.037 0.000 0.989 151 E CA -0.610 55.768 56.400 -0.038 0.000 0.799 151 E CB 0.403 30.082 29.700 -0.034 0.000 1.088 151 E HN -0.331 7.912 8.360 -0.065 0.078 0.397 152 L N 0.000 121.205 121.223 -0.030 0.000 2.949 152 L HA 0.000 4.324 4.340 -0.026 0.000 0.249 152 L CA 0.000 54.823 54.840 -0.028 0.000 0.813 152 L CB 0.000 42.039 42.059 -0.034 0.000 0.961 152 L HN 0.000 8.214 8.230 -0.027 0.000 0.502