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 3n08_1_B DATA FIRST_RESID -2 DATA SEQUENCE SNAMQLTSQA FSYGRPIPKK YScQGVGISP PLSFSDVPRE AKSLVLIVED DATA SEQUENCE PDVPPSVRED GLWIHWIVYN LSPVVSNLAE GAQIFAVQGL NTAGEIGYCP DATA SEQUENCE PcPPDAKHRY YFYAYALDVV LSDEEGVTKE QLLEAMDGHI IATAELMGTY DATA SEQUENCE EKD 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 -2 S HA 0.000 4.471 4.470 0.001 0.000 0.327 -2 S C 0.000 174.604 174.600 0.007 0.000 1.055 -2 S CA 0.000 58.202 58.200 0.002 0.000 1.107 -2 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 -1 N N -0.833 117.870 118.700 0.006 0.000 2.398 -1 N HA 0.010 4.756 4.740 0.010 0.000 0.188 -1 N C -0.971 174.547 175.510 0.013 0.000 1.122 -1 N CA 0.233 53.288 53.050 0.009 0.000 0.866 -1 N CB 0.254 38.745 38.487 0.007 0.000 0.970 -1 N HN 0.048 8.431 8.380 0.004 0.000 0.462 0 A N -1.704 121.124 122.820 0.014 0.000 2.549 0 A HA 0.228 4.562 4.320 0.023 0.000 0.297 0 A C -2.273 175.326 177.584 0.024 0.000 1.061 0 A CA -0.870 51.179 52.037 0.019 0.000 0.690 0 A CB 2.630 21.639 19.000 0.015 0.000 1.287 0 A HN -0.502 7.595 8.150 0.011 0.059 0.402 1 M N 1.326 120.948 119.600 0.036 0.000 2.250 1 M HA -0.146 4.827 4.480 0.053 -0.462 0.337 1 M C -1.042 175.280 176.300 0.036 0.000 1.161 1 M CA 1.432 56.762 55.300 0.050 0.000 1.088 1 M CB 0.748 33.392 32.600 0.073 0.000 1.639 1 M HN 0.215 8.529 8.290 0.039 0.000 0.447 2 Q N 2.418 122.236 119.800 0.030 0.000 2.377 2 Q HA 0.298 4.632 4.340 -0.011 0.000 0.271 2 Q C -2.065 173.904 176.000 -0.052 0.000 1.077 2 Q CA -1.568 54.230 55.803 -0.010 0.000 0.820 2 Q CB 3.979 32.703 28.738 -0.024 0.000 1.347 2 Q HN 0.297 8.593 8.270 0.044 0.000 0.444 3 L N 4.077 125.233 121.223 -0.112 0.000 2.404 3 L HA 0.834 5.153 4.340 -0.386 -0.211 0.272 3 L C -1.605 175.109 176.870 -0.260 0.000 0.980 3 L CA -0.934 53.747 54.840 -0.266 0.000 0.836 3 L CB 2.401 44.312 42.059 -0.247 0.000 1.238 3 L HN 0.287 8.470 8.230 -0.078 0.000 0.408 4 T N 0.950 115.305 114.554 -0.332 0.000 2.838 4 T HA 0.364 4.505 4.350 -0.348 0.000 0.292 4 T C -2.101 172.321 174.700 -0.463 0.000 1.113 4 T CA -1.978 59.917 62.100 -0.342 0.000 1.008 4 T CB 2.550 71.280 68.868 -0.230 0.000 1.259 4 T HN 0.394 8.413 8.240 -0.368 0.000 0.520 5 S N -0.662 114.701 115.700 -0.562 0.000 2.571 5 S HA 0.405 4.596 4.470 -0.465 0.000 0.284 5 S C -0.100 174.242 174.600 -0.429 0.000 1.128 5 S CA -1.808 56.029 58.200 -0.606 0.000 0.970 5 S CB 2.222 64.770 63.200 -1.087 0.000 1.039 5 S HN 0.335 8.308 8.310 -0.562 0.000 0.485 6 Q N 7.182 126.824 119.800 -0.263 0.000 2.364 6 Q HA -0.165 4.093 4.340 -0.136 0.000 0.209 6 Q C 0.608 176.548 176.000 -0.100 0.000 0.977 6 Q CA 2.610 58.325 55.803 -0.147 0.000 0.885 6 Q CB -0.039 28.650 28.738 -0.081 0.000 0.941 6 Q HN 0.666 8.794 8.270 -0.238 0.000 0.464 7 A N -1.738 121.007 122.820 -0.125 0.000 2.081 7 A HA -0.011 4.386 4.320 0.128 0.000 0.214 7 A C -1.030 176.686 177.584 0.220 0.000 1.158 7 A CA 0.593 52.687 52.037 0.095 0.000 0.724 7 A CB 1.324 20.447 19.000 0.206 0.000 0.826 7 A HN -0.454 7.492 8.150 -0.246 0.056 0.463 8 F N -5.017 114.891 119.950 -0.070 0.000 2.708 8 F HA 0.200 4.710 4.527 -0.028 0.000 0.309 8 F C -2.459 173.292 175.800 -0.081 0.000 1.120 8 F CA -2.353 55.612 58.000 -0.058 0.000 0.978 8 F CB 0.928 39.894 39.000 -0.056 0.000 1.283 8 F HN -0.892 7.142 8.300 -0.443 0.000 0.439 9 S N -0.182 115.556 115.700 0.063 0.000 2.730 9 S HA 0.161 4.567 4.470 -0.107 0.000 0.284 9 S C -0.238 174.446 174.600 0.141 0.000 1.153 9 S CA -1.667 56.542 58.200 0.014 0.000 0.995 9 S CB 1.857 65.077 63.200 0.034 0.000 1.058 9 S HN -0.123 8.267 8.310 0.132 0.000 0.552 10 Y N 2.689 122.999 120.300 0.017 0.000 2.802 10 Y HA -0.389 4.376 4.550 0.073 -0.171 0.333 10 Y C 1.289 177.230 175.900 0.067 0.000 1.244 10 Y CA 2.167 60.296 58.100 0.048 0.000 1.558 10 Y CB -0.377 38.092 38.460 0.014 0.000 1.233 10 Y HN 0.076 8.482 8.280 0.210 0.000 0.547 11 G N 7.657 116.334 108.800 -0.205 0.000 2.179 11 G HA2 -0.412 3.425 3.960 -0.206 0.000 0.260 11 G HA3 -0.412 3.593 3.960 0.074 0.000 0.260 11 G C -0.807 174.092 174.900 -0.001 0.000 0.977 11 G CA 0.151 45.204 45.100 -0.078 0.000 0.641 11 G HN 0.649 8.542 8.290 -0.476 0.111 0.533 12 R N -0.011 120.517 120.500 0.047 0.000 2.691 12 R HA 0.482 4.840 4.340 0.031 0.000 0.259 12 R C -2.205 174.090 176.300 -0.008 0.000 1.048 12 R CA -4.159 51.972 56.100 0.052 0.000 1.086 12 R CB -1.327 29.037 30.300 0.106 0.000 1.166 12 R HN -0.421 7.854 8.270 0.093 0.050 0.526 13 P HA 0.010 4.542 4.420 -0.089 -0.165 0.271 13 P C -0.928 176.314 177.300 -0.097 0.000 1.220 13 P CA 0.277 63.337 63.100 -0.066 0.000 0.768 13 P CB 0.349 32.015 31.700 -0.056 0.000 0.848 14 I N 4.885 125.326 120.570 -0.214 0.000 2.556 14 I HA -0.064 3.828 4.170 -0.463 0.000 0.284 14 I C -1.537 174.660 176.117 0.133 0.000 1.114 14 I CA -1.166 59.973 61.300 -0.268 0.000 1.418 14 I CB -0.276 37.501 38.000 -0.371 0.000 1.394 14 I HN 0.105 8.208 8.210 -0.179 0.000 0.552 15 P HA -0.019 4.483 4.420 0.136 0.000 0.267 15 P C -0.104 177.246 177.300 0.083 0.000 1.200 15 P CA -0.568 62.629 63.100 0.162 0.000 0.772 15 P CB 0.862 32.649 31.700 0.144 0.000 0.855 16 K N 4.499 124.947 120.400 0.080 0.000 2.160 16 K HA -0.417 4.008 4.320 0.175 0.000 0.206 16 K C 2.186 178.667 176.600 -0.199 0.000 1.047 16 K CA 3.694 60.007 56.287 0.043 0.000 0.930 16 K CB -0.125 32.413 32.500 0.063 0.000 0.720 16 K HN 0.337 8.635 8.250 0.080 0.000 0.450 17 K N -2.211 117.976 120.400 -0.355 0.000 2.218 17 K HA -0.264 3.854 4.320 -0.338 0.000 0.205 17 K C 1.464 177.735 176.600 -0.548 0.000 1.046 17 K CA 2.703 58.675 56.287 -0.526 0.000 0.933 17 K CB -0.312 31.721 32.500 -0.779 0.000 0.728 17 K HN 0.086 8.100 8.250 -0.349 0.027 0.454 18 Y N -6.078 114.163 120.300 -0.098 0.000 2.457 18 Y HA 0.378 5.052 4.550 -0.055 -0.157 0.263 18 Y C -0.661 175.139 175.900 -0.167 0.000 1.164 18 Y CA -1.603 56.444 58.100 -0.087 0.000 1.274 18 Y CB -0.257 38.173 38.460 -0.050 0.000 1.097 18 Y HN -0.482 7.479 8.280 -0.470 0.037 0.523 19 S N -0.073 115.457 115.700 -0.283 0.000 2.758 19 S HA 0.426 4.681 4.470 -0.483 -0.075 0.292 19 S C 1.555 175.976 174.600 -0.298 0.000 1.131 19 S CA -2.519 55.380 58.200 -0.502 0.000 0.997 19 S CB 2.337 64.826 63.200 -1.184 0.000 1.111 19 S HN -0.320 7.575 8.310 -0.315 0.226 0.552 20 c N -1.543 116.887 118.600 -0.283 0.000 2.437 20 c HA -0.079 4.410 4.570 -0.135 0.000 0.283 20 c C 1.343 175.357 174.090 -0.125 0.000 1.424 20 c CA 0.406 56.636 56.329 -0.165 0.000 1.782 20 c CB -1.361 41.066 42.510 -0.138 0.000 1.833 20 c HN 0.252 8.279 8.230 -0.338 0.000 0.532 21 Q N 0.186 119.904 119.800 -0.136 0.000 2.432 21 Q HA -0.042 4.270 4.340 -0.045 0.000 0.205 21 Q C 0.511 176.469 176.000 -0.069 0.000 0.945 21 Q CA 0.634 56.401 55.803 -0.061 0.000 0.924 21 Q CB 0.572 29.324 28.738 0.023 0.000 1.016 21 Q HN -0.365 7.748 8.270 -0.203 0.035 0.503 22 G N -3.179 105.554 108.800 -0.112 0.000 3.122 22 G HA2 0.268 4.174 3.960 -0.089 0.000 0.180 22 G HA3 0.268 4.243 3.960 -0.143 -0.101 0.180 22 G C -0.664 174.177 174.900 -0.099 0.000 1.279 22 G CA -1.072 43.962 45.100 -0.112 0.000 0.987 22 G HN -0.742 7.422 8.290 -0.147 0.038 0.589 23 V N -2.970 116.882 119.914 -0.104 0.000 2.759 23 V HA -0.247 3.838 4.120 -0.058 0.000 0.256 23 V C 0.291 176.357 176.094 -0.047 0.000 1.080 23 V CA 1.190 63.448 62.300 -0.070 0.000 1.101 23 V CB -0.127 31.656 31.823 -0.065 0.000 0.698 23 V HN -0.100 8.014 8.190 -0.127 0.000 0.477 24 G N 0.726 109.495 108.800 -0.051 0.000 2.160 24 G HA2 -0.337 3.741 3.960 0.013 0.000 0.244 24 G HA3 -0.337 3.622 3.960 -0.002 0.000 0.244 24 G C -0.429 174.552 174.900 0.135 0.000 1.022 24 G CA 0.461 45.572 45.100 0.019 0.000 0.741 24 G HN -0.345 7.868 8.290 -0.091 0.022 0.508 25 I N -5.650 114.969 120.570 0.083 0.000 2.886 25 I HA 0.326 4.492 4.170 -0.007 0.000 0.299 25 I C -0.653 175.363 176.117 -0.168 0.000 1.044 25 I CA -2.188 59.119 61.300 0.013 0.000 1.310 25 I CB 2.121 40.127 38.000 0.011 0.000 1.441 25 I HN -1.098 7.137 8.210 0.042 0.000 0.578 26 S N -0.047 115.245 115.700 -0.680 0.000 2.562 26 S HA 0.113 3.216 4.470 -2.279 0.000 0.281 26 S C -0.790 173.482 174.600 -0.546 0.000 1.333 26 S CA -1.832 55.597 58.200 -1.285 0.000 1.052 26 S CB -0.078 62.292 63.200 -1.383 0.000 0.884 26 S HN 0.081 8.059 8.310 -0.554 0.000 0.506 27 P HA 0.251 3.735 4.420 -1.559 0.000 0.276 27 P C -1.970 175.106 177.300 -0.373 0.000 1.244 27 P CA -2.032 60.572 63.100 -0.827 0.000 0.801 27 P CB -0.269 31.078 31.700 -0.588 0.000 1.006 28 P HA 0.041 4.614 4.420 -0.085 -0.205 0.271 28 P C -1.269 175.905 177.300 -0.210 0.000 1.216 28 P CA -0.303 62.694 63.100 -0.171 0.000 0.771 28 P CB 1.302 32.926 31.700 -0.127 0.000 0.864 29 L N 1.893 123.035 121.223 -0.134 0.000 2.409 29 L HA 0.547 4.832 4.340 -0.351 -0.156 0.262 29 L C -1.201 175.549 176.870 -0.201 0.000 0.992 29 L CA -1.019 53.673 54.840 -0.246 0.000 0.817 29 L CB 4.743 46.662 42.059 -0.233 0.000 1.350 29 L HN 0.167 8.367 8.230 -0.050 0.000 0.411 30 S N 0.312 115.823 115.700 -0.315 0.000 2.532 30 S HA 0.726 5.620 4.470 -0.018 -0.435 0.299 30 S C -0.999 173.414 174.600 -0.311 0.000 1.105 30 S CA -1.352 56.742 58.200 -0.177 0.000 1.018 30 S CB 2.363 65.492 63.200 -0.118 0.000 1.021 30 S HN 0.572 8.644 8.310 -0.397 0.000 0.483 31 F N 4.649 124.582 119.950 -0.027 0.000 2.436 31 F HA 0.707 5.412 4.527 -0.017 -0.188 0.340 31 F C -0.219 175.574 175.800 -0.013 0.000 1.113 31 F CA -1.505 56.486 58.000 -0.015 0.000 1.022 31 F CB 2.501 41.501 39.000 -0.001 0.000 1.128 31 F HN 0.640 9.152 8.300 0.353 0.000 0.466 32 S N 0.273 116.053 115.700 0.134 0.000 2.638 32 S HA 0.349 4.876 4.470 0.096 0.000 0.274 32 S C -1.029 173.613 174.600 0.069 0.000 1.157 32 S CA -1.200 57.050 58.200 0.084 0.000 0.826 32 S CB 2.841 66.062 63.200 0.036 0.000 1.139 32 S HN 0.345 8.717 8.310 0.105 0.000 0.474 33 D N -1.515 118.914 120.400 0.050 0.000 2.772 33 D HA -0.274 4.386 4.640 0.033 0.000 0.233 33 D C -1.230 175.101 176.300 0.051 0.000 1.143 33 D CA 1.265 55.289 54.000 0.040 0.000 0.700 33 D CB -1.656 39.161 40.800 0.029 0.000 1.076 33 D HN 0.430 8.827 8.370 0.044 0.000 0.430 34 V N -1.359 118.592 119.914 0.061 0.000 2.572 34 V HA -0.069 4.095 4.120 0.072 0.000 0.291 34 V C -1.702 174.417 176.094 0.041 0.000 1.039 34 V CA -0.988 61.348 62.300 0.061 0.000 1.055 34 V CB 0.398 32.255 31.823 0.056 0.000 0.969 34 V HN -0.227 7.972 8.190 0.063 0.029 0.482 35 P HA 0.047 4.485 4.420 0.030 0.000 0.266 35 P C 0.070 177.386 177.300 0.026 0.000 1.195 35 P CA -0.071 63.049 63.100 0.033 0.000 0.768 35 P CB 0.872 32.595 31.700 0.038 0.000 0.838 36 R N 3.182 123.694 120.500 0.020 0.000 2.152 36 R HA -0.368 3.980 4.340 0.013 0.000 0.232 36 R C 0.257 176.565 176.300 0.014 0.000 1.117 36 R CA 2.565 58.673 56.100 0.015 0.000 0.981 36 R CB 0.051 30.359 30.300 0.012 0.000 0.870 36 R HN 0.444 8.726 8.270 0.020 0.000 0.451 37 E N -3.737 116.475 120.200 0.019 0.000 2.418 37 E HA -0.077 4.282 4.350 0.016 0.000 0.197 37 E C -0.503 176.111 176.600 0.022 0.000 1.026 37 E CA -0.039 56.373 56.400 0.020 0.000 0.862 37 E CB -0.330 29.385 29.700 0.025 0.000 0.799 37 E HN -0.048 8.301 8.360 0.021 0.023 0.518 38 A N -0.828 122.006 122.820 0.023 0.000 2.520 38 A HA -0.159 4.343 4.320 0.032 -0.164 0.245 38 A C -0.281 177.308 177.584 0.008 0.000 1.072 38 A CA 0.698 52.749 52.037 0.023 0.000 0.761 38 A CB 0.235 19.250 19.000 0.026 0.000 1.004 38 A HN -0.648 7.365 8.150 0.024 0.152 0.499 39 K N 2.386 122.790 120.400 0.005 0.000 2.354 39 K HA 0.127 4.441 4.320 -0.010 0.000 0.194 39 K C -0.221 176.370 176.600 -0.015 0.000 1.038 39 K CA 0.402 56.684 56.287 -0.008 0.000 1.052 39 K CB 1.504 33.996 32.500 -0.013 0.000 0.861 39 K HN 0.379 8.635 8.250 0.011 0.000 0.535 40 S N -4.282 111.413 115.700 -0.008 0.000 2.588 40 S HA 0.613 5.217 4.470 -0.037 -0.157 0.269 40 S C -2.324 172.271 174.600 -0.009 0.000 1.157 40 S CA -1.178 57.013 58.200 -0.015 0.000 0.824 40 S CB 2.951 66.154 63.200 0.006 0.000 1.126 40 S HN -0.778 7.534 8.310 0.004 0.000 0.464 41 L N -0.475 120.721 121.223 -0.045 0.000 2.341 41 L HA 0.924 5.467 4.340 0.032 -0.184 0.267 41 L C -1.246 175.639 176.870 0.025 0.000 1.009 41 L CA -1.508 53.308 54.840 -0.040 0.000 0.819 41 L CB 4.146 46.053 42.059 -0.254 0.000 1.323 41 L HN 0.167 8.353 8.230 -0.073 0.000 0.425 42 V N -0.960 119.043 119.914 0.147 0.000 2.735 42 V HA 0.627 5.004 4.120 0.164 -0.158 0.310 42 V C -1.999 174.290 176.094 0.324 0.000 1.061 42 V CA -1.643 60.790 62.300 0.222 0.000 0.913 42 V CB 3.570 35.537 31.823 0.240 0.000 1.005 42 V HN 0.331 8.644 8.190 0.205 0.000 0.428 43 L N 6.717 128.081 121.223 0.235 0.000 2.381 43 L HA 0.916 5.679 4.340 0.354 -0.210 0.274 43 L C -2.307 174.698 176.870 0.224 0.000 0.988 43 L CA -1.480 53.510 54.840 0.250 0.000 0.824 43 L CB 4.169 46.299 42.059 0.117 0.000 1.263 43 L HN 0.669 8.987 8.230 0.146 0.000 0.410 44 I N 5.825 126.609 120.570 0.358 0.000 2.466 44 I HA 0.564 5.061 4.170 0.259 -0.171 0.289 44 I C -1.555 174.758 176.117 0.326 0.000 1.026 44 I CA -1.153 60.353 61.300 0.344 0.000 1.078 44 I CB 3.248 41.498 38.000 0.417 0.000 1.249 44 I HN 0.480 8.952 8.210 0.436 0.000 0.429 45 V N 7.275 127.342 119.914 0.255 0.000 2.448 45 V HA 0.888 5.201 4.120 -0.066 -0.232 0.295 45 V C -1.229 174.991 176.094 0.210 0.000 1.025 45 V CA -1.787 60.557 62.300 0.073 0.000 0.859 45 V CB 1.948 33.746 31.823 -0.042 0.000 0.988 45 V HN 0.628 8.995 8.190 0.294 0.000 0.431 46 E N 4.649 124.965 120.200 0.193 0.000 2.433 46 E HA 0.700 5.439 4.350 0.421 -0.137 0.278 46 E C -2.549 174.216 176.600 0.275 0.000 0.976 46 E CA -2.405 54.186 56.400 0.319 0.000 0.793 46 E CB 4.561 34.449 29.700 0.314 0.000 1.311 46 E HN 0.784 9.204 8.360 0.101 0.000 0.460 47 D N 0.118 120.706 120.400 0.314 0.000 2.454 47 D HA 0.787 5.553 4.640 -0.081 -0.174 0.247 47 D C -1.002 175.361 176.300 0.106 0.000 1.129 47 D CA -3.859 50.195 54.000 0.091 0.000 0.877 47 D CB 2.522 43.394 40.800 0.120 0.000 1.082 47 D HN 0.257 8.881 8.370 0.423 0.000 0.537 48 P HA 0.375 4.989 4.420 0.061 -0.157 0.249 48 P C -1.260 176.006 177.300 -0.057 0.000 1.229 48 P CA 0.315 63.437 63.100 0.036 0.000 0.788 48 P CB 0.624 32.349 31.700 0.042 0.000 1.072 49 D N -1.825 118.455 120.400 -0.200 0.000 2.402 49 D HA 0.141 4.615 4.640 -0.276 0.000 0.216 49 D C -0.155 175.745 176.300 -0.667 0.000 1.128 49 D CA -0.563 53.179 54.000 -0.430 0.000 0.833 49 D CB 0.167 40.633 40.800 -0.557 0.000 0.971 49 D HN -0.191 8.286 8.370 -0.221 -0.239 0.503 50 V N 2.194 121.940 119.914 -0.279 0.000 2.788 50 V HA -0.145 3.955 4.120 -0.033 0.000 0.307 50 V C -2.298 173.764 176.094 -0.053 0.000 1.069 50 V CA -0.999 61.257 62.300 -0.073 0.000 1.173 50 V CB 1.037 32.952 31.823 0.153 0.000 0.925 50 V HN -1.027 7.032 8.190 -0.127 0.055 0.492 51 P HA 0.244 4.662 4.420 -0.004 0.000 0.263 51 P C -1.514 175.806 177.300 0.033 0.000 1.195 51 P CA -1.061 62.048 63.100 0.015 0.000 0.762 51 P CB -0.636 31.085 31.700 0.036 0.000 0.799 52 P HA 0.003 4.661 4.420 0.055 -0.205 0.226 52 P C 0.737 178.064 177.300 0.046 0.000 1.153 52 P CA 1.603 64.727 63.100 0.040 0.000 0.777 52 P CB 0.500 32.214 31.700 0.024 0.000 0.794 53 S N -3.141 112.581 115.700 0.038 0.000 2.481 53 S HA -0.092 4.399 4.470 0.035 0.000 0.231 53 S C 1.110 175.740 174.600 0.050 0.000 0.996 53 S CA 1.987 60.209 58.200 0.037 0.000 0.942 53 S CB -0.418 62.797 63.200 0.026 0.000 0.768 53 S HN 0.149 8.446 8.310 0.031 0.031 0.520 54 V N -4.637 115.316 119.914 0.065 0.000 3.661 54 V HA 0.203 4.375 4.120 0.086 0.000 0.271 54 V C -0.694 175.511 176.094 0.185 0.000 1.315 54 V CA -0.087 62.270 62.300 0.095 0.000 1.072 54 V CB 1.404 33.254 31.823 0.045 0.000 0.830 54 V HN -0.487 7.710 8.190 0.062 0.030 0.443 55 R N 0.341 120.945 120.500 0.174 0.000 2.695 55 R HA 0.149 4.604 4.340 0.192 0.000 0.288 55 R C -0.561 175.809 176.300 0.116 0.000 1.344 55 R CA -0.863 55.361 56.100 0.205 0.000 1.005 55 R CB 1.114 31.637 30.300 0.372 0.000 1.233 55 R HN -0.617 7.625 8.270 0.131 0.106 0.442 56 E N 5.887 126.133 120.200 0.077 0.000 2.118 56 E HA -0.343 4.145 4.350 0.046 -0.110 0.195 56 E C -0.349 176.274 176.600 0.039 0.000 0.992 56 E CA 2.888 59.316 56.400 0.048 0.000 0.804 56 E CB 0.072 29.792 29.700 0.033 0.000 0.741 56 E HN 0.206 8.610 8.360 0.074 0.000 0.458 57 D N -4.573 115.850 120.400 0.038 0.000 2.363 57 D HA -0.135 4.516 4.640 0.019 0.000 0.226 57 D C 0.736 177.060 176.300 0.038 0.000 1.020 57 D CA -0.297 53.719 54.000 0.026 0.000 0.892 57 D CB -0.974 39.832 40.800 0.009 0.000 0.900 57 D HN -0.583 7.811 8.370 0.040 0.000 0.531 58 G N -0.816 108.021 108.800 0.061 0.000 2.179 58 G HA2 -0.520 3.481 3.960 0.068 0.000 0.257 58 G HA3 -0.520 3.463 3.960 0.037 0.000 0.257 58 G C -1.976 172.973 174.900 0.082 0.000 1.010 58 G CA 0.777 45.914 45.100 0.061 0.000 0.736 58 G HN -0.109 7.993 8.290 0.073 0.232 0.513 59 L N -1.940 119.354 121.223 0.118 0.000 2.482 59 L HA 0.516 5.127 4.340 0.159 -0.175 0.269 59 L C -2.454 174.538 176.870 0.203 0.000 0.967 59 L CA -0.320 54.606 54.840 0.143 0.000 0.851 59 L CB 2.749 44.858 42.059 0.082 0.000 1.242 59 L HN -0.581 7.929 8.230 0.117 -0.210 0.404 60 W N 7.529 128.885 121.300 0.093 0.000 2.417 60 W HA 0.335 5.022 4.660 0.045 0.000 0.315 60 W C -2.354 174.258 176.519 0.155 0.000 1.045 60 W CA -1.623 55.778 57.345 0.092 0.000 1.221 60 W CB 2.822 32.345 29.460 0.104 0.000 1.309 60 W HN 0.236 8.670 8.180 0.424 0.000 0.453 61 I N 7.343 127.885 120.570 -0.046 0.000 2.352 61 I HA 0.019 4.453 4.170 0.239 -0.120 0.290 61 I C -0.118 176.064 176.117 0.109 0.000 1.036 61 I CA -2.170 59.186 61.300 0.094 0.000 1.336 61 I CB -1.235 36.762 38.000 -0.005 0.000 1.407 61 I HN 0.755 8.749 8.210 -0.359 0.000 0.497 62 H N 6.622 125.841 119.070 0.248 0.000 2.547 62 H HA 0.326 5.012 4.556 0.217 0.000 0.272 62 H C -0.710 174.772 175.328 0.256 0.000 0.971 62 H CA 1.644 57.816 56.048 0.206 0.000 1.245 62 H CB 2.795 32.626 29.762 0.114 0.000 1.440 62 H HN 0.630 9.206 8.280 0.492 0.000 0.540 63 W N -2.349 119.069 121.300 0.196 0.000 3.707 63 W HA 0.300 5.074 4.660 0.191 0.000 0.294 63 W C -2.642 173.993 176.519 0.192 0.000 1.248 63 W CA -0.434 57.039 57.345 0.214 0.000 1.217 63 W CB 2.288 31.944 29.460 0.327 0.000 1.306 63 W HN -0.671 7.782 8.180 0.454 0.000 0.532 64 I N 5.397 126.148 120.570 0.302 0.000 2.498 64 I HA 0.690 5.089 4.170 0.089 -0.176 0.290 64 I C -1.580 174.509 176.117 -0.046 0.000 1.032 64 I CA -1.135 60.230 61.300 0.109 0.000 1.073 64 I CB 3.313 41.407 38.000 0.156 0.000 1.251 64 I HN 0.353 8.825 8.210 0.435 0.000 0.426 65 V N 6.611 126.451 119.914 -0.122 0.000 2.686 65 V HA 0.833 5.088 4.120 -0.099 -0.194 0.306 65 V C -1.607 174.516 176.094 0.048 0.000 1.065 65 V CA -1.718 60.497 62.300 -0.142 0.000 0.894 65 V CB 3.135 34.727 31.823 -0.385 0.000 1.004 65 V HN 0.549 8.693 8.190 -0.078 0.000 0.424 66 Y N 2.737 122.999 120.300 -0.064 0.000 2.638 66 Y HA 0.669 5.323 4.550 -0.042 -0.130 0.339 66 Y C -1.567 174.306 175.900 -0.045 0.000 1.084 66 Y CA -2.650 55.424 58.100 -0.044 0.000 1.068 66 Y CB 3.008 41.449 38.460 -0.032 0.000 1.294 66 Y HN 0.820 8.995 8.280 -0.174 0.000 0.480 67 N N -3.523 115.217 118.700 0.066 0.000 2.741 67 N HA -0.356 4.401 4.740 0.027 0.000 0.250 67 N C -1.036 174.419 175.510 -0.092 0.000 1.115 67 N CA 1.334 54.363 53.050 -0.036 0.000 0.724 67 N CB -1.194 37.225 38.487 -0.113 0.000 1.090 67 N HN 0.462 8.974 8.380 0.219 0.000 0.558 68 L N -1.895 119.268 121.223 -0.099 0.000 2.461 68 L HA -0.075 4.200 4.340 -0.108 0.000 0.272 68 L C 0.676 177.474 176.870 -0.120 0.000 1.197 68 L CA 0.521 55.282 54.840 -0.132 0.000 0.836 68 L CB 0.598 42.516 42.059 -0.235 0.000 1.105 68 L HN -0.618 7.525 8.230 -0.083 0.037 0.477 69 S N 2.185 117.824 115.700 -0.101 0.000 2.552 69 S HA -0.019 4.409 4.470 -0.069 0.000 0.289 69 S C 0.170 174.695 174.600 -0.126 0.000 1.304 69 S CA -1.657 56.490 58.200 -0.088 0.000 1.063 69 S CB 0.565 63.725 63.200 -0.065 0.000 0.848 69 S HN 0.539 8.801 8.310 -0.080 0.000 0.499 70 P HA 0.037 4.385 4.420 -0.120 0.000 0.233 70 P C -0.529 176.730 177.300 -0.067 0.000 1.167 70 P CA 0.867 63.916 63.100 -0.085 0.000 0.770 70 P CB -0.051 31.625 31.700 -0.040 0.000 0.837 71 V N -7.840 112.040 119.914 -0.057 0.000 3.271 71 V HA 0.281 4.390 4.120 -0.019 0.000 0.327 71 V C 0.424 176.498 176.094 -0.033 0.000 1.389 71 V CA -1.006 61.275 62.300 -0.033 0.000 1.156 71 V CB -0.273 31.536 31.823 -0.022 0.000 1.103 71 V HN -0.674 7.445 8.190 -0.059 0.035 0.453 72 V N 0.891 120.762 119.914 -0.071 0.000 2.469 72 V HA -0.337 3.766 4.120 -0.027 0.000 0.251 72 V C 1.277 177.389 176.094 0.030 0.000 1.064 72 V CA 2.487 64.760 62.300 -0.046 0.000 1.066 72 V CB 0.340 32.093 31.823 -0.117 0.000 0.667 72 V HN -0.440 7.620 8.190 -0.119 0.059 0.461 73 S N -5.662 110.078 115.700 0.068 0.000 1.891 73 S HA -0.486 4.236 4.470 0.154 -0.160 0.224 73 S C -1.093 173.623 174.600 0.194 0.000 0.993 73 S CA 2.432 60.710 58.200 0.130 0.000 1.595 73 S CB -1.202 62.038 63.200 0.067 0.000 2.103 73 S HN 0.539 8.862 8.310 0.036 0.008 0.555 74 N N 1.528 120.333 118.700 0.175 0.000 2.493 74 N HA 0.427 5.440 4.740 0.161 -0.176 0.279 74 N C -1.119 174.489 175.510 0.163 0.000 1.082 74 N CA 0.127 53.267 53.050 0.151 0.000 0.963 74 N CB 3.372 41.905 38.487 0.077 0.000 1.627 74 N HN -0.360 8.019 8.380 0.145 0.088 0.499 75 L N 2.833 124.166 121.223 0.183 0.000 2.265 75 L HA 0.274 4.715 4.340 0.168 0.000 0.289 75 L C -1.155 175.777 176.870 0.105 0.000 1.033 75 L CA -1.256 53.687 54.840 0.171 0.000 0.814 75 L CB 1.152 43.352 42.059 0.235 0.000 1.203 75 L HN 0.714 9.057 8.230 0.187 0.000 0.423 76 A N 3.839 126.715 122.820 0.093 0.000 2.346 76 A HA 0.091 4.435 4.320 0.040 0.000 0.252 76 A C -0.476 177.138 177.584 0.049 0.000 1.089 76 A CA -0.920 51.153 52.037 0.060 0.000 0.797 76 A CB 1.141 20.180 19.000 0.065 0.000 1.047 76 A HN 0.371 8.586 8.150 0.108 0.000 0.494 77 E N 0.512 120.733 120.200 0.036 0.000 2.415 77 E HA -0.288 4.197 4.350 -0.029 -0.152 0.263 77 E C 0.870 177.490 176.600 0.033 0.000 0.995 77 E CA 0.327 56.749 56.400 0.036 0.000 0.915 77 E CB -0.604 29.197 29.700 0.168 0.000 0.951 77 E HN 0.192 8.579 8.360 0.044 0.000 0.449 78 G N 3.704 112.489 108.800 -0.025 0.000 2.212 78 G HA2 -0.495 3.407 3.960 -0.097 0.000 0.267 78 G HA3 -0.495 3.456 3.960 -0.015 0.000 0.267 78 G C -0.649 174.252 174.900 0.001 0.000 1.002 78 G CA 0.510 45.587 45.100 -0.037 0.000 0.729 78 G HN 0.177 8.415 8.290 -0.087 0.000 0.517 79 A N -1.271 121.571 122.820 0.037 0.000 2.313 79 A HA -0.037 4.310 4.320 0.045 0.000 0.261 79 A C -0.762 176.834 177.584 0.020 0.000 1.090 79 A CA -0.294 51.775 52.037 0.053 0.000 0.807 79 A CB 0.936 19.993 19.000 0.095 0.000 1.055 79 A HN -0.637 7.517 8.150 0.050 0.025 0.492 80 Q N 0.443 120.220 119.800 -0.039 0.000 2.330 80 Q HA -0.129 4.096 4.340 -0.192 0.000 0.279 80 Q C -1.084 174.719 176.000 -0.328 0.000 1.024 80 Q CA 0.019 55.678 55.803 -0.241 0.000 0.900 80 Q CB 0.528 29.002 28.738 -0.441 0.000 1.221 80 Q HN 0.099 8.369 8.270 -0.001 0.000 0.396 81 I N 4.059 124.433 120.570 -0.327 0.000 2.307 81 I HA 0.051 4.174 4.170 -0.078 0.000 0.289 81 I C -0.377 175.527 176.117 -0.354 0.000 1.021 81 I CA -1.568 59.620 61.300 -0.187 0.000 1.224 81 I CB -0.429 37.581 38.000 0.015 0.000 1.376 81 I HN 0.155 8.190 8.210 -0.291 0.000 0.470 82 F N 8.614 128.563 119.950 -0.001 0.000 2.573 82 F HA 0.080 4.594 4.527 -0.022 0.000 0.349 82 F C -1.546 174.215 175.800 -0.064 0.000 1.213 82 F CA -0.910 57.074 58.000 -0.027 0.000 1.300 82 F CB -1.775 37.212 39.000 -0.022 0.000 1.661 82 F HN 0.608 8.974 8.300 0.111 0.000 0.616 83 A N -0.349 122.462 122.820 -0.014 0.000 2.457 83 A HA 0.237 4.493 4.320 -0.106 0.000 0.305 83 A C -2.498 174.976 177.584 -0.183 0.000 1.110 83 A CA -0.452 51.520 52.037 -0.107 0.000 0.616 83 A CB 2.157 21.084 19.000 -0.123 0.000 1.371 83 A HN -0.586 7.491 8.150 -0.057 0.038 0.525 84 V N 0.141 119.841 119.914 -0.357 0.000 2.427 84 V HA 0.135 4.103 4.120 -0.252 0.000 0.286 84 V C -1.060 174.871 176.094 -0.271 0.000 1.034 84 V CA -0.676 61.375 62.300 -0.415 0.000 0.893 84 V CB 1.643 32.934 31.823 -0.886 0.000 0.982 84 V HN 0.068 7.980 8.190 -0.463 0.000 0.452 85 Q N 6.251 126.007 119.800 -0.073 0.000 2.256 85 Q HA 0.497 5.035 4.340 0.052 -0.166 0.257 85 Q C -0.134 175.942 176.000 0.127 0.000 0.936 85 Q CA -1.073 54.770 55.803 0.067 0.000 0.903 85 Q CB 2.757 31.598 28.738 0.172 0.000 1.263 85 Q HN 0.450 8.689 8.270 -0.052 0.000 0.440 86 G N -0.150 108.761 108.800 0.185 0.000 2.568 86 G HA2 0.715 4.783 3.960 0.179 0.000 0.293 86 G HA3 0.715 4.861 3.960 0.190 -0.072 0.293 86 G C -2.237 172.754 174.900 0.150 0.000 1.347 86 G CA -2.134 43.075 45.100 0.182 0.000 1.039 86 G HN 0.188 8.480 8.290 0.188 0.111 0.523 87 L N -2.641 118.641 121.223 0.099 0.000 2.312 87 L HA 0.430 4.995 4.340 0.075 -0.180 0.281 87 L C 0.321 177.217 176.870 0.044 0.000 1.070 87 L CA -0.497 54.380 54.840 0.062 0.000 0.805 87 L CB 0.573 42.642 42.059 0.017 0.000 1.174 87 L HN -0.092 8.187 8.230 0.083 0.000 0.434 88 N N 2.893 121.614 118.700 0.036 0.000 2.364 88 N HA 0.116 4.851 4.740 -0.009 0.000 0.264 88 N C 0.953 176.352 175.510 -0.185 0.000 1.263 88 N CA -1.206 51.828 53.050 -0.027 0.000 0.959 88 N CB 0.576 39.075 38.487 0.021 0.000 1.204 88 N HN 0.328 8.739 8.380 0.052 0.000 0.550 89 T N 0.041 114.327 114.554 -0.447 0.000 3.035 89 T HA -0.219 3.791 4.350 -0.567 0.000 0.268 89 T C 0.162 174.492 174.700 -0.615 0.000 1.109 89 T CA 2.794 64.407 62.100 -0.812 0.000 1.119 89 T CB -0.111 67.722 68.868 -1.724 0.000 0.900 89 T HN 0.102 8.043 8.240 -0.498 0.000 0.503 90 A N -1.587 121.112 122.820 -0.200 0.000 2.209 90 A HA -0.038 4.358 4.320 0.127 0.000 0.212 90 A C 0.634 178.211 177.584 -0.011 0.000 1.158 90 A CA 0.517 52.590 52.037 0.060 0.000 0.742 90 A CB 0.068 19.188 19.000 0.200 0.000 0.790 90 A HN -0.495 7.709 8.150 -0.101 -0.114 0.472 91 G N -3.901 104.859 108.800 -0.065 0.000 2.132 91 G HA2 -0.355 3.572 3.960 -0.055 0.000 0.234 91 G HA3 -0.355 3.585 3.960 -0.032 0.000 0.234 91 G C -0.664 174.234 174.900 -0.004 0.000 0.989 91 G CA -0.050 45.026 45.100 -0.039 0.000 0.676 91 G HN -0.272 7.847 8.290 -0.107 0.108 0.522 92 E N -0.685 119.522 120.200 0.011 0.000 2.281 92 E HA 0.261 4.627 4.350 0.027 0.000 0.262 92 E C -1.289 175.341 176.600 0.050 0.000 0.933 92 E CA -2.314 54.104 56.400 0.030 0.000 0.809 92 E CB 3.043 32.762 29.700 0.032 0.000 1.242 92 E HN -0.645 7.906 8.360 0.008 -0.186 0.418 93 I N 0.222 120.830 120.570 0.063 0.000 2.696 93 I HA -0.194 4.225 4.170 0.112 -0.182 0.284 93 I C 0.795 176.990 176.117 0.130 0.000 1.129 93 I CA 0.658 62.017 61.300 0.099 0.000 1.410 93 I CB 0.751 38.802 38.000 0.084 0.000 1.399 93 I HN 0.115 8.357 8.210 0.053 0.000 0.579 94 G N 7.245 116.180 108.800 0.226 0.000 2.615 94 G HA2 -0.340 4.077 3.960 0.497 0.000 0.218 94 G HA3 -0.340 3.744 3.960 0.206 0.000 0.218 94 G C -2.072 172.941 174.900 0.189 0.000 1.339 94 G CA -0.478 44.801 45.100 0.299 0.000 0.884 94 G HN -0.285 8.161 8.290 0.261 0.000 0.559 95 Y N 2.886 123.002 120.300 -0.306 0.000 2.402 95 Y HA 0.314 4.669 4.550 -0.597 -0.163 0.333 95 Y C 0.254 176.019 175.900 -0.224 0.000 1.076 95 Y CA -0.315 57.424 58.100 -0.602 0.000 1.299 95 Y CB 1.048 38.826 38.460 -1.136 0.000 1.197 95 Y HN -0.001 8.239 8.280 -0.066 0.000 0.517 96 C N 7.073 126.023 119.300 -0.583 0.000 2.369 96 C HA 0.565 4.786 4.460 -0.398 0.000 0.322 96 C C -2.234 172.325 174.990 -0.718 0.000 1.258 96 C CA -4.020 54.712 59.018 -0.477 0.000 1.487 96 C CB 2.268 29.900 27.740 -0.181 0.000 2.165 96 C HN 0.432 8.370 8.230 -0.486 0.000 0.483 97 P HA 0.284 4.222 4.420 -0.804 0.000 0.272 97 P C -2.114 174.989 177.300 -0.328 0.000 1.223 97 P CA -1.422 61.355 63.100 -0.537 0.000 0.784 97 P CB -0.473 31.092 31.700 -0.225 0.000 0.923 98 P HA -0.172 3.922 4.420 -0.545 0.000 0.263 98 P C -1.926 175.167 177.300 -0.345 0.000 1.175 98 P CA 1.234 63.963 63.100 -0.619 0.000 0.761 98 P CB 0.447 31.494 31.700 -1.089 0.000 0.794 99 c N 2.525 121.039 118.600 -0.144 0.000 3.319 99 c HA 0.355 4.850 4.570 -0.125 0.000 0.200 99 c C -2.387 171.646 174.090 -0.094 0.000 1.332 99 c CA -2.542 53.717 56.329 -0.117 0.000 1.170 99 c CB 0.305 42.743 42.510 -0.120 0.000 1.855 99 c HN 0.503 8.705 8.230 -0.046 0.000 0.593 100 P HA 0.283 4.454 4.420 -0.415 0.000 0.276 100 P C -1.670 175.510 177.300 -0.200 0.000 1.253 100 P CA -1.109 61.765 63.100 -0.378 0.000 0.766 100 P CB -0.137 31.111 31.700 -0.753 0.000 0.845 101 P HA 0.078 4.466 4.420 -0.053 0.000 0.228 101 P C -0.562 176.723 177.300 -0.024 0.000 1.166 101 P CA 1.324 64.392 63.100 -0.054 0.000 0.812 101 P CB 0.499 32.177 31.700 -0.035 0.000 0.857 102 D N -2.843 117.565 120.400 0.013 0.000 2.479 102 D HA -0.029 4.626 4.640 0.024 0.000 0.221 102 D C -0.695 175.638 176.300 0.056 0.000 1.104 102 D CA 0.106 54.135 54.000 0.048 0.000 0.849 102 D CB 0.798 41.649 40.800 0.084 0.000 1.072 102 D HN 0.270 8.654 8.370 0.022 0.000 0.502 103 A N -1.201 121.655 122.820 0.059 0.000 2.490 103 A HA 0.044 4.386 4.320 0.037 0.000 0.292 103 A C -1.818 175.808 177.584 0.070 0.000 1.047 103 A CA -0.420 51.664 52.037 0.079 0.000 0.632 103 A CB 1.457 20.537 19.000 0.133 0.000 1.323 103 A HN -0.713 7.445 8.150 0.013 0.000 0.448 104 K N 0.707 121.147 120.400 0.066 0.000 2.412 104 K HA -0.070 4.432 4.320 0.005 -0.179 0.281 104 K C -0.547 176.185 176.600 0.218 0.000 1.027 104 K CA 0.454 56.778 56.287 0.061 0.000 0.989 104 K CB -0.116 32.391 32.500 0.010 0.000 0.935 104 K HN 0.291 8.568 8.250 0.045 0.000 0.475 105 H N 5.704 124.769 119.070 -0.007 0.000 2.670 105 H HA 0.300 4.897 4.556 -0.137 -0.124 0.361 105 H C -0.818 174.364 175.328 -0.244 0.000 1.169 105 H CA -1.565 54.389 56.048 -0.156 0.000 1.198 105 H CB 4.131 33.700 29.762 -0.323 0.000 1.700 105 H HN 0.300 8.695 8.280 0.191 0.000 0.542 106 R N -0.232 120.138 120.500 -0.217 0.000 2.312 106 R HA 0.218 4.552 4.340 -0.209 -0.120 0.311 106 R C -1.241 174.730 176.300 -0.548 0.000 1.004 106 R CA -0.714 55.211 56.100 -0.292 0.000 0.902 106 R CB 1.527 31.728 30.300 -0.165 0.000 1.073 106 R HN 0.166 8.627 8.270 -0.185 -0.301 0.457 107 Y N 2.252 122.452 120.300 -0.167 0.000 2.328 107 Y HA 0.376 5.042 4.550 -0.075 -0.161 0.333 107 Y C -0.843 174.929 175.900 -0.212 0.000 0.958 107 Y CA -1.558 56.454 58.100 -0.147 0.000 1.167 107 Y CB 1.510 39.874 38.460 -0.159 0.000 1.151 107 Y HN 0.463 8.689 8.280 -0.089 0.000 0.470 108 Y N 1.822 122.078 120.300 -0.074 0.000 2.330 108 Y HA 0.293 4.952 4.550 -0.061 -0.145 0.336 108 Y C -0.851 174.819 175.900 -0.384 0.000 1.036 108 Y CA -1.178 56.798 58.100 -0.206 0.000 1.125 108 Y CB 1.991 40.244 38.460 -0.344 0.000 1.194 108 Y HN 0.594 8.975 8.280 0.170 0.000 0.469 109 F N 1.665 121.485 119.950 -0.217 0.000 2.402 109 F HA 0.409 5.083 4.527 0.029 -0.130 0.355 109 F C -1.000 174.663 175.800 -0.228 0.000 1.123 109 F CA -1.822 56.119 58.000 -0.098 0.000 1.021 109 F CB 1.228 40.236 39.000 0.013 0.000 1.160 109 F HN 0.833 9.284 8.300 0.252 0.000 0.451 110 Y N 3.532 123.985 120.300 0.255 0.000 2.335 110 Y HA 0.523 5.243 4.550 0.016 -0.160 0.338 110 Y C -1.113 174.767 175.900 -0.033 0.000 0.977 110 Y CA -2.032 56.093 58.100 0.042 0.000 1.114 110 Y CB 2.281 40.744 38.460 0.004 0.000 1.182 110 Y HN 0.674 9.109 8.280 0.258 0.000 0.463 111 A N 2.270 125.088 122.820 -0.003 0.000 2.337 111 A HA 1.005 5.693 4.320 0.249 -0.218 0.329 111 A C -1.796 175.665 177.584 -0.204 0.000 1.146 111 A CA -2.701 49.386 52.037 0.082 0.000 0.800 111 A CB 3.257 22.414 19.000 0.263 0.000 1.220 111 A HN 0.589 8.731 8.150 -0.013 0.000 0.472 112 Y N 0.197 120.618 120.300 0.202 0.000 2.406 112 Y HA 0.480 5.276 4.550 0.131 -0.167 0.340 112 Y C -1.426 174.537 175.900 0.105 0.000 0.975 112 Y CA -1.796 56.385 58.100 0.135 0.000 1.056 112 Y CB 3.746 42.267 38.460 0.101 0.000 1.210 112 Y HN 0.190 8.703 8.280 0.387 0.000 0.448 113 A N 2.532 125.480 122.820 0.213 0.000 2.274 113 A HA 0.709 5.237 4.320 0.115 -0.139 0.309 113 A C -1.973 175.691 177.584 0.133 0.000 1.226 113 A CA -1.923 50.196 52.037 0.137 0.000 0.853 113 A CB 1.843 20.903 19.000 0.100 0.000 1.146 113 A HN 0.687 8.954 8.150 0.195 0.000 0.518 114 L N 2.125 123.408 121.223 0.101 0.000 2.330 114 L HA 0.909 5.547 4.340 0.119 -0.226 0.271 114 L C 0.420 177.328 176.870 0.062 0.000 1.013 114 L CA -2.215 52.680 54.840 0.093 0.000 0.816 114 L CB 2.808 44.909 42.059 0.069 0.000 1.287 114 L HN 0.247 8.525 8.230 0.082 0.000 0.435 115 D N -1.104 119.342 120.400 0.078 0.000 2.336 115 D HA 0.093 4.756 4.640 0.038 0.000 0.228 115 D C -1.206 175.097 176.300 0.006 0.000 1.120 115 D CA -0.834 53.197 54.000 0.052 0.000 0.839 115 D CB -0.337 40.509 40.800 0.078 0.000 0.932 115 D HN 0.005 8.446 8.370 0.118 0.000 0.509 116 V N -2.522 117.360 119.914 -0.054 0.000 2.969 116 V HA 0.099 4.162 4.120 -0.094 0.000 0.304 116 V C -1.909 174.116 176.094 -0.115 0.000 1.192 116 V CA -1.804 60.412 62.300 -0.140 0.000 0.962 116 V CB 4.316 35.910 31.823 -0.383 0.000 1.045 116 V HN -0.715 7.372 8.190 -0.038 0.080 0.428 117 V N 4.268 124.135 119.914 -0.078 0.000 2.508 117 V HA -0.143 3.969 4.120 -0.013 0.000 0.281 117 V C -0.376 175.692 176.094 -0.043 0.000 1.041 117 V CA 0.141 62.420 62.300 -0.035 0.000 1.016 117 V CB 0.309 32.120 31.823 -0.019 0.000 0.984 117 V HN -0.011 8.136 8.190 -0.071 0.000 0.478 118 L N 7.071 128.304 121.223 0.016 0.000 2.453 118 L HA 0.074 4.377 4.340 -0.061 0.000 0.261 118 L C -0.038 176.876 176.870 0.073 0.000 1.179 118 L CA -0.428 54.421 54.840 0.014 0.000 0.813 118 L CB 0.541 42.607 42.059 0.012 0.000 1.110 118 L HN -0.214 8.325 8.230 0.069 -0.267 0.466 119 S N -0.454 115.269 115.700 0.038 0.000 2.558 119 S HA -0.159 4.337 4.470 0.043 0.000 0.288 119 S C -0.692 173.994 174.600 0.144 0.000 1.318 119 S CA -0.002 58.233 58.200 0.058 0.000 1.056 119 S CB 0.597 63.811 63.200 0.024 0.000 0.853 119 S HN -0.085 8.224 8.310 -0.003 0.000 0.505 120 D N 4.621 125.083 120.400 0.104 0.000 2.422 120 D HA 0.012 4.733 4.640 0.135 0.000 0.227 120 D C -0.964 175.400 176.300 0.107 0.000 1.190 120 D CA 0.010 54.072 54.000 0.103 0.000 0.905 120 D CB -0.290 40.533 40.800 0.038 0.000 1.034 120 D HN 0.119 8.529 8.370 0.067 0.000 0.507 121 E N 6.128 126.442 120.200 0.189 0.000 2.272 121 E HA 0.369 4.773 4.350 0.090 0.000 0.269 121 E C -0.810 175.885 176.600 0.158 0.000 0.877 121 E CA -1.844 54.641 56.400 0.142 0.000 0.755 121 E CB 3.221 32.989 29.700 0.112 0.000 1.192 121 E HN 0.077 8.630 8.360 0.322 0.000 0.422 122 E N 2.257 122.512 120.200 0.091 0.000 2.283 122 E HA 0.114 4.522 4.350 0.097 0.000 0.267 122 E C 0.997 177.643 176.600 0.076 0.000 1.045 122 E CA -0.596 55.852 56.400 0.081 0.000 0.884 122 E CB 0.855 30.584 29.700 0.048 0.000 1.106 122 E HN 0.238 8.639 8.360 0.068 0.000 0.408 123 G N 0.369 109.215 108.800 0.075 0.000 2.147 123 G HA2 -0.369 3.622 3.960 0.051 0.000 0.244 123 G HA3 -0.369 3.615 3.960 0.039 0.000 0.244 123 G C -0.936 173.994 174.900 0.050 0.000 1.005 123 G CA 0.170 45.302 45.100 0.054 0.000 0.713 123 G HN 0.413 8.752 8.290 0.081 0.000 0.515 124 V N 1.064 121.028 119.914 0.084 0.000 2.508 124 V HA -0.050 4.268 4.120 0.004 -0.195 0.281 124 V C 0.295 176.400 176.094 0.019 0.000 1.041 124 V CA -0.251 62.073 62.300 0.040 0.000 1.016 124 V CB 0.374 32.222 31.823 0.041 0.000 0.984 124 V HN -0.402 7.867 8.190 0.132 0.000 0.478 125 T N 3.302 117.843 114.554 -0.021 0.000 2.902 125 T HA 0.348 4.687 4.350 -0.018 0.000 0.280 125 T C 0.763 175.434 174.700 -0.047 0.000 0.992 125 T CA -2.192 59.889 62.100 -0.031 0.000 1.015 125 T CB 2.313 71.152 68.868 -0.047 0.000 1.044 125 T HN -0.019 8.464 8.240 -0.033 -0.263 0.520 126 K N 2.200 122.576 120.400 -0.040 0.000 2.044 126 K HA -0.522 3.774 4.320 -0.041 0.000 0.210 126 K C 2.041 178.597 176.600 -0.073 0.000 1.049 126 K CA 4.576 60.836 56.287 -0.045 0.000 0.927 126 K CB -0.417 32.069 32.500 -0.023 0.000 0.713 126 K HN 0.835 9.063 8.250 -0.038 0.000 0.443 127 E N -2.521 117.638 120.200 -0.069 0.000 2.077 127 E HA -0.354 3.952 4.350 -0.073 0.000 0.193 127 E C 2.608 179.158 176.600 -0.084 0.000 0.989 127 E CA 3.358 59.714 56.400 -0.072 0.000 0.800 127 E CB -0.388 29.276 29.700 -0.061 0.000 0.746 127 E HN 0.229 8.550 8.360 -0.064 0.000 0.452 128 Q N -1.086 118.663 119.800 -0.086 0.000 2.079 128 Q HA -0.274 4.015 4.340 -0.086 0.000 0.200 128 Q C 2.759 178.673 176.000 -0.144 0.000 0.974 128 Q CA 2.730 58.474 55.803 -0.099 0.000 0.840 128 Q CB 0.076 28.761 28.738 -0.088 0.000 0.898 128 Q HN -0.721 7.503 8.270 -0.078 0.000 0.430 129 L N 0.788 121.907 121.223 -0.173 0.000 2.046 129 L HA -0.282 3.864 4.340 -0.323 0.000 0.208 129 L C 1.411 178.153 176.870 -0.213 0.000 1.077 129 L CA 3.014 57.707 54.840 -0.245 0.000 0.747 129 L CB -0.363 41.559 42.059 -0.228 0.000 0.896 129 L HN -0.214 7.928 8.230 -0.147 0.000 0.432 130 L N -2.813 118.303 121.223 -0.179 0.000 2.083 130 L HA -0.399 3.801 4.340 -0.233 0.000 0.209 130 L C 2.513 179.301 176.870 -0.136 0.000 1.083 130 L CA 2.858 57.590 54.840 -0.180 0.000 0.752 130 L CB -0.733 41.236 42.059 -0.149 0.000 0.899 130 L HN -0.102 8.035 8.230 -0.155 0.000 0.433 131 E N -0.868 119.266 120.200 -0.112 0.000 2.072 131 E HA -0.298 4.006 4.350 -0.076 0.000 0.191 131 E C 2.386 178.945 176.600 -0.069 0.000 0.985 131 E CA 2.620 58.970 56.400 -0.083 0.000 0.801 131 E CB -0.414 29.244 29.700 -0.071 0.000 0.750 131 E HN -0.686 7.606 8.360 -0.113 0.000 0.452 132 A N -0.840 121.925 122.820 -0.092 0.000 1.969 132 A HA -0.196 4.105 4.320 -0.031 0.000 0.218 132 A C 1.481 179.071 177.584 0.010 0.000 1.169 132 A CA 2.510 54.507 52.037 -0.066 0.000 0.635 132 A CB -0.259 18.650 19.000 -0.152 0.000 0.810 132 A HN -0.480 7.595 8.150 -0.125 0.000 0.445 133 M N -4.650 114.924 119.600 -0.044 0.000 2.506 133 M HA -0.196 4.333 4.480 0.081 0.000 0.260 133 M C 0.009 176.331 176.300 0.037 0.000 1.104 133 M CA 2.226 57.531 55.300 0.009 0.000 1.112 133 M CB 0.622 33.142 32.600 -0.132 0.000 1.401 133 M HN -0.646 7.563 8.290 -0.106 0.018 0.473 134 D N 0.021 120.399 120.400 -0.038 0.000 2.531 134 D HA -0.291 4.291 4.640 -0.097 0.000 0.239 134 D C 0.212 176.367 176.300 -0.242 0.000 1.144 134 D CA 2.513 56.452 54.000 -0.102 0.000 0.869 134 D CB 0.018 40.763 40.800 -0.091 0.000 1.160 134 D HN -0.858 7.451 8.370 -0.045 0.034 0.484 135 G N 3.898 112.544 108.800 -0.258 0.000 2.175 135 G HA2 -0.237 3.577 3.960 -0.244 0.000 0.244 135 G HA3 -0.237 3.414 3.960 -0.516 0.000 0.244 135 G C -0.236 174.381 174.900 -0.472 0.000 0.982 135 G CA 0.236 45.099 45.100 -0.394 0.000 0.641 135 G HN 0.359 8.550 8.290 -0.164 0.000 0.527 136 H N -3.104 115.959 119.070 -0.012 0.000 3.058 136 H HA 0.182 4.840 4.556 0.003 -0.100 0.266 136 H C -0.818 174.520 175.328 0.017 0.000 1.135 136 H CA -0.485 55.562 56.048 -0.001 0.000 1.174 136 H CB 1.750 31.506 29.762 -0.009 0.000 1.581 136 H HN -0.096 8.072 8.280 -0.111 0.045 0.553 137 I N 0.824 121.453 120.570 0.098 0.000 2.436 137 I HA -0.155 4.250 4.170 0.141 -0.150 0.289 137 I C 0.590 176.765 176.117 0.096 0.000 1.083 137 I CA 1.310 62.679 61.300 0.115 0.000 1.372 137 I CB -0.310 37.766 38.000 0.126 0.000 1.408 137 I HN -0.551 7.688 8.210 0.048 0.000 0.516 138 I N 3.855 124.486 120.570 0.102 0.000 4.035 138 I HA 0.258 4.467 4.170 0.064 0.000 0.321 138 I C -0.738 175.425 176.117 0.076 0.000 1.289 138 I CA -0.610 60.736 61.300 0.077 0.000 1.236 138 I CB 1.142 39.182 38.000 0.067 0.000 1.076 138 I HN 0.648 8.927 8.210 0.115 0.000 0.418 139 A N -0.382 122.497 122.820 0.097 0.000 2.608 139 A HA 0.336 4.698 4.320 0.071 0.000 0.292 139 A C -2.598 175.043 177.584 0.095 0.000 1.066 139 A CA 0.209 52.296 52.037 0.083 0.000 0.676 139 A CB 2.218 21.260 19.000 0.069 0.000 1.277 139 A HN -0.699 7.523 8.150 0.120 0.000 0.413 140 T N 1.520 116.107 114.554 0.054 0.000 2.903 140 T HA 0.895 5.407 4.350 -0.057 -0.196 0.299 140 T C -1.581 173.120 174.700 0.001 0.000 1.093 140 T CA -1.426 60.664 62.100 -0.017 0.000 1.002 140 T CB 2.543 71.382 68.868 -0.047 0.000 1.127 140 T HN 0.084 8.353 8.240 0.049 0.000 0.488 141 A N 2.609 125.421 122.820 -0.014 0.000 2.527 141 A HA 0.472 4.820 4.320 0.047 0.000 0.293 141 A C -2.980 174.653 177.584 0.082 0.000 1.117 141 A CA -1.410 50.650 52.037 0.037 0.000 0.723 141 A CB 3.265 22.285 19.000 0.033 0.000 1.313 141 A HN 0.285 8.395 8.150 -0.067 0.000 0.411 142 E N -0.218 120.056 120.200 0.124 0.000 2.308 142 E HA 0.883 5.527 4.350 0.161 -0.198 0.275 142 E C -1.840 174.890 176.600 0.217 0.000 0.890 142 E CA -1.219 55.301 56.400 0.199 0.000 0.754 142 E CB 3.833 33.732 29.700 0.332 0.000 1.207 142 E HN 0.164 8.587 8.360 0.105 0.000 0.426 143 L N 4.131 125.453 121.223 0.166 0.000 2.388 143 L HA 0.458 4.957 4.340 0.264 0.000 0.264 143 L C -2.766 174.103 176.870 -0.001 0.000 0.998 143 L CA -0.544 54.360 54.840 0.107 0.000 0.817 143 L CB 4.805 46.786 42.059 -0.130 0.000 1.338 143 L HN 0.605 8.910 8.230 0.126 0.000 0.414 144 M N 3.499 122.842 119.600 -0.428 0.000 2.446 144 M HA 0.946 5.501 4.480 -0.223 -0.209 0.294 144 M C -2.041 174.086 176.300 -0.288 0.000 1.158 144 M CA -1.434 53.538 55.300 -0.547 0.000 0.899 144 M CB 3.988 35.864 32.600 -1.206 0.000 1.687 144 M HN 0.148 8.036 8.290 -0.671 0.000 0.455 145 G N 2.314 111.058 108.800 -0.093 0.000 2.642 145 G HA2 0.757 4.709 3.960 -0.181 0.000 0.293 145 G HA3 0.757 4.340 3.960 -0.629 0.000 0.293 145 G C -2.689 172.136 174.900 -0.125 0.000 1.341 145 G CA -0.668 44.285 45.100 -0.245 0.000 0.916 145 G HN 0.320 8.627 8.290 0.029 0.000 0.474 146 T N -2.438 112.056 114.554 -0.100 0.000 2.945 146 T HA 0.940 5.531 4.350 0.125 -0.166 0.286 146 T C -1.763 173.021 174.700 0.140 0.000 1.025 146 T CA -2.702 59.427 62.100 0.047 0.000 1.039 146 T CB 3.185 72.041 68.868 -0.019 0.000 1.068 146 T HN 0.177 8.328 8.240 -0.147 0.000 0.497 147 Y N 0.685 121.068 120.300 0.139 0.000 2.470 147 Y HA 0.323 4.852 4.550 -0.034 0.000 0.341 147 Y C -2.680 173.231 175.900 0.019 0.000 1.021 147 Y CA -0.217 57.901 58.100 0.030 0.000 1.025 147 Y CB 4.455 42.870 38.460 -0.075 0.000 1.266 147 Y HN 0.115 8.623 8.280 0.380 0.000 0.448 148 E N 6.622 126.400 120.200 -0.704 0.000 2.278 148 E HA 0.194 4.424 4.350 -0.199 0.000 0.272 148 E C -1.893 174.401 176.600 -0.509 0.000 0.890 148 E CA -1.925 54.240 56.400 -0.391 0.000 0.770 148 E CB 2.695 32.247 29.700 -0.247 0.000 1.212 148 E HN 0.054 7.649 8.360 -1.276 0.000 0.415 149 K N 5.911 126.211 120.400 -0.167 0.000 2.401 149 K HA -0.147 4.386 4.320 0.046 -0.186 0.278 149 K C -0.322 176.219 176.600 -0.099 0.000 1.018 149 K CA 0.750 57.011 56.287 -0.043 0.000 0.981 149 K CB 0.505 33.023 32.500 0.031 0.000 0.933 149 K HN 0.272 8.469 8.250 -0.088 0.000 0.477 150 D N 0.000 120.356 120.400 -0.073 0.000 6.856 150 D HA 0.000 4.598 4.640 -0.070 0.000 0.175 150 D CA 0.000 53.961 54.000 -0.065 0.000 0.868 150 D CB 0.000 40.749 40.800 -0.084 0.000 0.688 150 D HN 0.000 8.554 8.370 -0.037 -0.206 0.683