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 2h3k_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADESLKDAIK DPALENKEHD IGPREQVNFQ LLDKNNETQY YHFFSIKDPA DATA SEQUENCE DVYYTKKKAE VELDINTAST WKKFEVYENN QKLPVRLVSY SPVPEDHAYI DATA SEQUENCE RFPVSDGTQE LKIVSSTQID DGEETNYDYT KLVFAKPIYN DPSL 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 4.328 4.320 0.013 0.000 0.244 1 A C 0.000 177.593 177.584 0.014 0.000 1.274 1 A CA 0.000 52.044 52.037 0.013 0.000 0.836 1 A CB 0.000 19.006 19.000 0.010 0.000 0.831 2 D N 0.643 121.053 120.400 0.018 0.000 2.369 2 D HA 0.002 4.653 4.640 0.018 0.000 0.241 2 D C -0.167 176.150 176.300 0.027 0.000 1.271 2 D CA 0.157 54.171 54.000 0.022 0.000 0.942 2 D CB 0.581 41.397 40.800 0.027 0.000 1.129 2 D HN -0.133 8.248 8.370 0.018 0.000 0.476 3 E N -0.693 119.526 120.200 0.032 0.000 2.490 3 E HA 0.180 4.547 4.350 0.029 0.000 0.176 3 E C -0.936 175.693 176.600 0.049 0.000 0.781 3 E CA -0.683 55.735 56.400 0.031 0.000 0.911 3 E CB 1.342 31.052 29.700 0.016 0.000 2.014 3 E HN 0.092 8.473 8.360 0.035 0.000 0.388 4 S N -0.736 114.987 115.700 0.039 0.000 2.462 4 S HA 0.396 5.058 4.470 0.085 -0.142 0.294 4 S C -0.021 174.608 174.600 0.048 0.000 1.144 4 S CA -0.942 57.292 58.200 0.056 0.000 1.088 4 S CB 1.421 64.641 63.200 0.034 0.000 1.009 4 S HN 0.153 8.476 8.310 0.023 0.000 0.484 5 L N 4.646 125.926 121.223 0.095 0.000 2.187 5 L HA -0.357 3.995 4.340 0.021 0.000 0.213 5 L C 1.034 177.896 176.870 -0.013 0.000 1.100 5 L CA 3.133 58.009 54.840 0.060 0.000 0.765 5 L CB 0.074 42.234 42.059 0.168 0.000 0.904 5 L HN 0.236 8.556 8.230 0.149 0.000 0.437 6 K N -3.570 116.839 120.400 0.017 0.000 2.167 6 K HA -0.205 4.089 4.320 -0.044 0.000 0.203 6 K C 0.421 176.982 176.600 -0.064 0.000 1.052 6 K CA 2.354 58.627 56.287 -0.024 0.000 0.956 6 K CB -0.293 32.214 32.500 0.012 0.000 0.735 6 K HN -0.104 8.148 8.250 0.055 0.031 0.451 7 D N -2.659 117.716 120.400 -0.042 0.000 2.342 7 D HA 0.069 4.679 4.640 -0.051 0.000 0.221 7 D C -0.298 175.965 176.300 -0.062 0.000 1.101 7 D CA 0.959 54.932 54.000 -0.046 0.000 0.837 7 D CB 0.459 41.247 40.800 -0.020 0.000 0.938 7 D HN -0.579 7.681 8.370 -0.017 0.100 0.508 8 A N -1.504 121.260 122.820 -0.093 0.000 2.074 8 A HA 0.198 4.479 4.320 -0.064 0.000 0.200 8 A C 0.497 177.972 177.584 -0.182 0.000 1.335 8 A CA 0.657 52.637 52.037 -0.094 0.000 0.922 8 A CB 1.061 20.028 19.000 -0.056 0.000 0.972 8 A HN -0.596 7.300 8.150 -0.105 0.191 0.475 9 I N -6.770 113.591 120.570 -0.349 0.000 2.916 9 I HA -0.179 3.625 4.170 -0.609 0.000 0.267 9 I C 0.332 176.115 176.117 -0.557 0.000 1.263 9 I CA 1.501 62.332 61.300 -0.781 0.000 1.471 9 I CB -0.010 37.086 38.000 -1.507 0.000 1.089 9 I HN -0.867 7.158 8.210 -0.307 0.000 0.468 10 K N 0.450 120.687 120.400 -0.272 0.000 2.480 10 K HA 0.003 4.288 4.320 -0.058 0.000 0.241 10 K C -1.073 175.507 176.600 -0.034 0.000 1.261 10 K CA -0.315 55.911 56.287 -0.101 0.000 1.193 10 K CB -1.903 30.555 32.500 -0.071 0.000 1.598 10 K HN -0.164 7.883 8.250 -0.237 0.061 0.278 11 D N 1.617 122.020 120.400 0.004 0.000 2.732 11 D HA 0.309 4.960 4.640 0.018 0.000 0.229 11 D C -1.914 174.426 176.300 0.067 0.000 1.152 11 D CA -2.732 51.286 54.000 0.030 0.000 0.854 11 D CB 2.532 43.343 40.800 0.020 0.000 1.590 11 D HN -0.467 7.864 8.370 0.023 0.053 0.468 12 P HA 0.020 4.654 4.420 0.065 -0.175 0.221 12 P C 0.651 177.986 177.300 0.057 0.000 1.155 12 P CA 0.920 64.053 63.100 0.055 0.000 0.812 12 P CB 0.844 32.566 31.700 0.038 0.000 0.801 13 A N 0.520 123.370 122.820 0.050 0.000 2.016 13 A HA -0.081 4.263 4.320 0.041 0.000 0.217 13 A C 0.547 178.170 177.584 0.066 0.000 1.162 13 A CA 2.235 54.300 52.037 0.047 0.000 0.662 13 A CB -0.456 18.564 19.000 0.033 0.000 0.812 13 A HN 0.236 8.412 8.150 0.043 0.000 0.450 14 L N -4.139 117.137 121.223 0.089 0.000 2.928 14 L HA 0.181 4.591 4.340 0.117 0.000 0.246 14 L C -0.057 176.937 176.870 0.207 0.000 1.239 14 L CA -0.536 54.383 54.840 0.132 0.000 1.035 14 L CB -1.073 41.057 42.059 0.118 0.000 1.360 14 L HN -0.273 7.985 8.230 0.081 0.021 0.529 15 E N 1.074 121.373 120.200 0.166 0.000 2.276 15 E HA -0.047 4.623 4.350 0.281 -0.151 0.193 15 E C -1.014 175.644 176.600 0.097 0.000 0.983 15 E CA 1.548 58.052 56.400 0.172 0.000 0.861 15 E CB 1.054 30.832 29.700 0.130 0.000 0.817 15 E HN -0.719 7.634 8.360 0.121 0.080 0.485 16 N N -3.500 115.255 118.700 0.091 0.000 2.658 16 N HA 0.079 4.872 4.740 0.088 0.000 0.238 16 N C -1.628 173.927 175.510 0.074 0.000 1.495 16 N CA -0.086 53.011 53.050 0.077 0.000 0.883 16 N CB 0.477 38.995 38.487 0.052 0.000 1.463 16 N HN -0.213 8.223 8.380 0.093 0.000 0.531 17 K N 0.981 121.435 120.400 0.091 0.000 2.118 17 K HA 0.145 4.488 4.320 0.039 0.000 0.267 17 K C -0.640 175.996 176.600 0.060 0.000 0.991 17 K CA -1.610 54.714 56.287 0.061 0.000 0.916 17 K CB 1.834 34.370 32.500 0.059 0.000 1.041 17 K HN -0.691 7.629 8.250 0.117 0.000 0.455 18 E N 5.355 125.554 120.200 -0.000 0.000 1.774 18 E HA -0.065 4.229 4.350 -0.093 0.000 0.265 18 E C -0.484 176.034 176.600 -0.137 0.000 1.207 18 E CA 0.018 56.371 56.400 -0.078 0.000 1.054 18 E CB -0.830 28.822 29.700 -0.081 0.000 1.074 18 E HN 0.526 8.882 8.360 -0.006 0.000 0.433 19 H N 3.952 122.898 119.070 -0.206 0.000 3.319 19 H HA -0.044 4.354 4.556 -0.263 0.000 0.213 19 H C -1.586 173.603 175.328 -0.231 0.000 1.782 19 H CA -0.969 54.906 56.048 -0.289 0.000 1.339 19 H CB -1.960 27.526 29.762 -0.461 0.000 1.651 19 H HN 0.221 8.514 8.280 0.053 0.019 0.622 20 D N -0.057 120.155 120.400 -0.314 0.000 3.036 20 D HA 0.197 4.923 4.640 0.144 0.000 0.244 20 D C -2.094 174.184 176.300 -0.037 0.000 1.337 20 D CA 0.517 54.442 54.000 -0.126 0.000 0.829 20 D CB 1.399 42.017 40.800 -0.303 0.000 1.478 20 D HN -0.032 8.123 8.370 -0.234 0.075 0.570 21 I N 0.337 120.914 120.570 0.011 0.000 2.545 21 I HA 0.219 4.384 4.170 -0.009 0.000 0.292 21 I C -0.552 175.603 176.117 0.064 0.000 1.040 21 I CA -0.589 60.715 61.300 0.007 0.000 1.068 21 I CB 2.541 40.521 38.000 -0.034 0.000 1.251 21 I HN -0.331 7.877 8.210 -0.004 0.000 0.424 22 G N 4.580 113.404 108.800 0.040 0.000 2.545 22 G HA2 -0.203 3.774 3.960 0.027 0.000 0.216 22 G HA3 -0.203 3.798 3.960 0.068 0.000 0.216 22 G C -3.032 171.892 174.900 0.040 0.000 1.314 22 G CA -1.013 44.116 45.100 0.048 0.000 0.906 22 G HN 0.090 8.389 8.290 0.015 0.000 0.563 23 P HA 0.188 4.595 4.420 -0.021 0.000 0.275 23 P C -1.469 175.761 177.300 -0.117 0.000 1.266 23 P CA -0.436 62.660 63.100 -0.008 0.000 0.793 23 P CB 0.712 32.438 31.700 0.042 0.000 1.074 24 R N -7.785 112.590 120.500 -0.208 0.000 2.833 24 R HA 0.261 4.391 4.340 -0.713 -0.218 0.259 24 R C -2.076 174.024 176.300 -0.333 0.000 1.047 24 R CA -0.452 55.352 56.100 -0.493 0.000 0.916 24 R CB 1.841 31.777 30.300 -0.607 0.000 1.259 24 R HN 0.110 8.310 8.270 -0.117 0.000 0.482 25 E N -1.110 118.852 120.200 -0.396 0.000 2.442 25 E HA 0.199 4.462 4.350 -0.146 0.000 0.261 25 E C -2.197 174.278 176.600 -0.207 0.000 0.935 25 E CA -1.858 54.414 56.400 -0.214 0.000 0.856 25 E CB 4.118 33.748 29.700 -0.117 0.000 1.571 25 E HN -0.018 8.070 8.360 -0.582 -0.078 0.431 26 Q N -1.271 118.458 119.800 -0.118 0.000 2.310 26 Q HA 0.389 4.679 4.340 -0.083 0.000 0.270 26 Q C -1.125 174.845 176.000 -0.049 0.000 1.025 26 Q CA -1.070 54.687 55.803 -0.078 0.000 0.772 26 Q CB 1.737 30.444 28.738 -0.052 0.000 1.253 26 Q HN 0.220 8.440 8.270 -0.082 0.000 0.450 27 V N 6.528 126.428 119.914 -0.023 0.000 2.443 27 V HA 0.139 4.261 4.120 0.002 0.000 0.293 27 V C -2.158 174.006 176.094 0.118 0.000 1.021 27 V CA -1.793 60.515 62.300 0.013 0.000 0.848 27 V CB 2.201 33.963 31.823 -0.102 0.000 0.998 27 V HN 1.201 9.274 8.190 -0.004 0.114 0.424 28 N N 6.173 124.888 118.700 0.024 0.000 2.285 28 N HA -0.074 4.372 4.740 -0.489 0.000 0.262 28 N C -1.662 173.848 175.510 -0.001 0.000 1.299 28 N CA 0.954 53.866 53.050 -0.230 0.000 0.930 28 N CB 1.348 39.699 38.487 -0.227 0.000 1.157 28 N HN 0.095 8.483 8.380 0.013 0.000 0.532 29 F N -7.423 112.647 119.950 0.199 0.000 2.628 29 F HA 0.341 5.086 4.527 0.176 -0.113 0.309 29 F C -1.635 174.201 175.800 0.061 0.000 1.108 29 F CA -1.748 56.334 58.000 0.137 0.000 0.971 29 F CB 2.130 41.185 39.000 0.093 0.000 1.279 29 F HN -0.241 7.269 8.300 -1.317 0.000 0.441 30 Q N 1.324 121.249 119.800 0.208 0.000 2.360 30 Q HA 0.308 4.735 4.340 0.146 0.000 0.254 30 Q C -0.956 175.099 176.000 0.091 0.000 0.975 30 Q CA -1.470 54.415 55.803 0.136 0.000 0.912 30 Q CB 0.661 29.452 28.738 0.088 0.000 1.212 30 Q HN 0.541 8.774 8.270 0.165 0.135 0.452 31 L N 5.367 126.643 121.223 0.090 0.000 2.281 31 L HA 0.046 4.343 4.340 -0.073 0.000 0.285 31 L C -1.372 175.477 176.870 -0.035 0.000 1.074 31 L CA -0.041 54.786 54.840 -0.021 0.000 0.817 31 L CB -0.047 41.980 42.059 -0.054 0.000 1.168 31 L HN 0.493 8.800 8.230 0.128 0.000 0.434 32 L N 1.763 122.944 121.223 -0.070 0.000 2.409 32 L HA 0.526 5.066 4.340 -0.007 -0.204 0.262 32 L C -1.683 175.161 176.870 -0.042 0.000 0.992 32 L CA -1.650 53.171 54.840 -0.031 0.000 0.817 32 L CB 4.633 46.692 42.059 -0.001 0.000 1.350 32 L HN -0.244 7.913 8.230 -0.122 0.000 0.411 33 D N -0.463 119.949 120.400 0.021 0.000 2.590 33 D HA 0.096 4.766 4.640 0.050 0.000 0.280 33 D C -0.001 176.408 176.300 0.181 0.000 1.197 33 D CA -2.485 51.560 54.000 0.075 0.000 0.967 33 D CB -0.840 39.989 40.800 0.048 0.000 0.987 33 D HN 0.205 8.591 8.370 0.027 0.000 0.508 34 K N -0.788 119.823 120.400 0.352 0.000 2.971 34 K HA -0.487 4.089 4.320 0.427 0.000 0.265 34 K C -0.898 175.782 176.600 0.135 0.000 1.052 34 K CA 1.648 58.131 56.287 0.327 0.000 0.780 34 K CB -0.991 31.644 32.500 0.225 0.000 1.214 34 K HN 0.357 8.834 8.250 0.379 0.000 0.478 35 N N -3.039 115.727 118.700 0.110 0.000 2.261 35 N HA 0.065 4.837 4.740 0.054 0.000 0.241 35 N C -1.977 173.566 175.510 0.055 0.000 1.374 35 N CA 0.151 53.239 53.050 0.064 0.000 0.802 35 N CB 0.957 39.473 38.487 0.048 0.000 1.339 35 N HN -0.142 8.320 8.380 0.121 -0.009 0.498 36 N N -3.398 115.341 118.700 0.065 0.000 2.678 36 N HA -0.419 4.354 4.740 0.055 0.000 0.249 36 N C -1.580 173.958 175.510 0.046 0.000 1.119 36 N CA 1.484 54.566 53.050 0.053 0.000 0.718 36 N CB -0.712 37.804 38.487 0.048 0.000 1.060 36 N HN 0.031 8.462 8.380 0.085 0.000 0.552 37 E N -0.586 119.639 120.200 0.041 0.000 2.089 37 E HA 0.083 4.457 4.350 0.040 0.000 0.284 37 E C -0.651 175.971 176.600 0.035 0.000 1.023 37 E CA -0.708 55.713 56.400 0.035 0.000 0.819 37 E CB 0.774 30.488 29.700 0.022 0.000 1.076 37 E HN -0.731 7.758 8.360 0.043 -0.103 0.396 38 T N 10.667 125.259 114.554 0.064 0.000 2.747 38 T HA 0.331 4.970 4.350 0.058 -0.254 0.301 38 T C -0.230 174.540 174.700 0.116 0.000 0.952 38 T CA 0.260 62.416 62.100 0.093 0.000 0.983 38 T CB 0.212 69.170 68.868 0.150 0.000 0.930 38 T HN 0.236 8.518 8.240 0.070 0.000 0.494 39 Q N 8.614 128.436 119.800 0.037 0.000 2.402 39 Q HA 0.105 4.523 4.340 0.131 0.000 0.238 39 Q C -0.521 175.513 176.000 0.058 0.000 1.126 39 Q CA -0.434 55.402 55.803 0.054 0.000 0.904 39 Q CB -0.695 27.969 28.738 -0.123 0.000 1.357 39 Q HN 0.747 9.004 8.270 -0.022 0.000 0.491 40 Y N 4.839 125.214 120.300 0.126 0.000 2.462 40 Y HA -0.215 4.327 4.550 -0.013 0.000 0.293 40 Y C -0.736 175.286 175.900 0.202 0.000 1.195 40 Y CA 0.745 58.943 58.100 0.163 0.000 1.276 40 Y CB 0.488 39.121 38.460 0.289 0.000 1.082 40 Y HN 0.106 8.655 8.280 0.449 0.000 0.514 41 Y N -2.307 118.073 120.300 0.134 0.000 2.716 41 Y HA 0.206 4.868 4.550 0.186 0.000 0.260 41 Y C -0.873 174.967 175.900 -0.100 0.000 1.141 41 Y CA -0.002 58.163 58.100 0.110 0.000 1.168 41 Y CB -0.103 38.445 38.460 0.146 0.000 1.189 41 Y HN -0.436 7.993 8.280 0.405 0.094 0.549 42 H N -0.171 118.721 119.070 -0.296 0.000 2.492 42 H HA 0.120 4.495 4.556 -0.302 0.000 0.264 42 H C -0.808 174.195 175.328 -0.542 0.000 1.150 42 H CA -0.648 55.199 56.048 -0.335 0.000 0.962 42 H CB 0.833 30.521 29.762 -0.123 0.000 1.766 42 H HN -0.378 7.656 8.280 -0.304 0.063 0.589 43 F N 0.994 120.697 119.950 -0.411 0.000 2.677 43 F HA -0.060 4.399 4.527 -0.112 0.000 0.358 43 F C -0.388 175.208 175.800 -0.340 0.000 1.266 43 F CA 0.723 58.553 58.000 -0.283 0.000 1.262 43 F CB -1.926 36.913 39.000 -0.268 0.000 1.684 43 F HN 0.185 8.223 8.300 -0.338 0.060 0.671 44 F N 0.194 120.229 119.950 0.141 0.000 2.602 44 F HA 0.090 4.677 4.527 0.099 0.000 0.284 44 F C 0.332 176.205 175.800 0.123 0.000 1.111 44 F CA 0.535 58.598 58.000 0.105 0.000 1.405 44 F CB 0.927 39.963 39.000 0.059 0.000 1.121 44 F HN 0.127 8.446 8.300 0.107 0.045 0.603 45 S N -1.856 114.039 115.700 0.326 0.000 2.612 45 S HA 0.084 4.732 4.470 0.296 0.000 0.193 45 S C -0.314 174.424 174.600 0.230 0.000 0.898 45 S CA 0.669 59.051 58.200 0.303 0.000 0.872 45 S CB 1.351 64.783 63.200 0.388 0.000 0.843 45 S HN -0.352 8.133 8.310 0.291 0.000 0.611 46 I N -0.517 120.170 120.570 0.194 0.000 3.060 46 I HA 0.148 4.638 4.170 0.121 -0.247 0.285 46 I C 0.129 176.411 176.117 0.276 0.000 1.190 46 I CA -0.358 61.039 61.300 0.161 0.000 1.363 46 I CB -0.244 37.764 38.000 0.013 0.000 1.396 46 I HN -0.180 8.136 8.210 0.177 0.000 0.607 47 K N 0.960 121.524 120.400 0.274 0.000 2.763 47 K HA 0.074 4.526 4.320 0.219 0.000 0.207 47 K C -0.522 176.199 176.600 0.202 0.000 1.532 47 K CA -0.072 56.349 56.287 0.222 0.000 1.059 47 K CB 1.741 34.343 32.500 0.170 0.000 1.854 47 K HN 0.481 8.881 8.250 0.249 0.000 0.497 48 D N 0.487 121.014 120.400 0.211 0.000 2.432 48 D HA 0.212 4.905 4.640 0.088 0.000 0.258 48 D C -1.692 174.810 176.300 0.336 0.000 1.146 48 D CA -1.066 53.041 54.000 0.179 0.000 1.015 48 D CB 1.108 41.987 40.800 0.132 0.000 1.107 48 D HN -0.065 8.430 8.370 0.208 0.000 0.529 49 P HA -0.043 4.466 4.420 0.147 0.000 0.275 49 P C -0.978 176.555 177.300 0.388 0.000 1.227 49 P CA -0.287 62.944 63.100 0.218 0.000 0.781 49 P CB 0.727 32.421 31.700 -0.010 0.000 0.906 50 A N 3.610 126.807 122.820 0.630 0.000 2.587 50 A HA -0.214 4.482 4.320 0.380 -0.149 0.233 50 A C -0.837 176.844 177.584 0.161 0.000 1.049 50 A CA 0.669 52.962 52.037 0.427 0.000 0.754 50 A CB 0.659 20.038 19.000 0.631 0.000 0.977 50 A HN 0.031 8.785 8.150 1.007 0.000 0.509 51 D N 0.971 121.416 120.400 0.075 0.000 2.437 51 D HA 0.642 5.359 4.640 -0.150 -0.167 0.259 51 D C -0.580 175.548 176.300 -0.286 0.000 1.118 51 D CA -0.296 53.631 54.000 -0.123 0.000 1.017 51 D CB 4.011 44.763 40.800 -0.081 0.000 1.120 51 D HN 0.347 8.684 8.370 0.145 0.119 0.541 52 V N -1.691 117.901 119.914 -0.536 0.000 2.439 52 V HA 0.222 4.106 4.120 -0.584 -0.115 0.277 52 V C -0.927 174.631 176.094 -0.893 0.000 1.008 52 V CA -1.513 60.344 62.300 -0.738 0.000 0.846 52 V CB -0.493 30.794 31.823 -0.892 0.000 1.031 52 V HN -0.128 7.768 8.190 -0.601 -0.067 0.441 53 Y N 6.909 126.911 120.300 -0.497 0.000 2.632 53 Y HA -0.016 4.529 4.550 -0.259 -0.150 0.336 53 Y C -0.791 174.948 175.900 -0.268 0.000 1.237 53 Y CA -0.902 57.008 58.100 -0.317 0.000 1.595 53 Y CB -1.563 36.776 38.460 -0.201 0.000 1.508 53 Y HN 0.907 9.041 8.280 -0.080 0.098 0.480 54 Y N 3.825 124.118 120.300 -0.010 0.000 2.605 54 Y HA -0.159 4.383 4.550 -0.015 0.000 0.336 54 Y C 0.721 176.629 175.900 0.014 0.000 1.111 54 Y CA 0.486 58.580 58.100 -0.010 0.000 1.422 54 Y CB -0.681 37.760 38.460 -0.033 0.000 1.193 54 Y HN -0.438 7.637 8.280 -0.342 0.000 0.526 55 T N 2.467 117.128 114.554 0.178 0.000 2.898 55 T HA 0.331 4.737 4.350 0.094 0.000 0.283 55 T C 0.002 174.751 174.700 0.081 0.000 1.059 55 T CA -1.973 60.189 62.100 0.102 0.000 0.958 55 T CB 1.887 70.796 68.868 0.068 0.000 1.594 55 T HN -0.116 8.236 8.240 0.188 0.000 0.598 56 K N -1.527 118.904 120.400 0.052 0.000 2.243 56 K HA -0.029 4.311 4.320 0.033 0.000 0.201 56 K C 1.654 178.275 176.600 0.034 0.000 1.051 56 K CA 1.859 58.167 56.287 0.036 0.000 0.970 56 K CB 0.140 32.655 32.500 0.025 0.000 0.755 56 K HN 0.270 8.547 8.250 0.045 0.000 0.465 57 K N -1.957 118.466 120.400 0.039 0.000 2.057 57 K HA -0.036 4.302 4.320 0.030 0.000 0.209 57 K C 0.923 177.551 176.600 0.048 0.000 1.028 57 K CA 1.578 57.887 56.287 0.036 0.000 0.950 57 K CB 0.780 33.299 32.500 0.031 0.000 0.784 57 K HN -0.630 7.645 8.250 0.041 0.000 0.448 58 K N -3.481 116.953 120.400 0.058 0.000 2.480 58 K HA 0.206 4.571 4.320 0.076 0.000 0.258 58 K C -2.126 174.539 176.600 0.109 0.000 0.990 58 K CA -2.027 54.304 56.287 0.074 0.000 0.857 58 K CB 2.743 35.278 32.500 0.058 0.000 1.384 58 K HN -0.636 7.646 8.250 0.053 0.000 0.446 59 A N 0.552 123.465 122.820 0.155 0.000 2.406 59 A HA -0.027 4.536 4.320 0.405 0.000 0.243 59 A C -1.546 176.049 177.584 0.019 0.000 1.082 59 A CA 0.415 52.596 52.037 0.241 0.000 0.786 59 A CB 0.570 19.798 19.000 0.379 0.000 1.029 59 A HN 0.429 8.659 8.150 0.133 0.000 0.495 60 E N 1.044 121.183 120.200 -0.102 0.000 2.402 60 E HA 0.294 4.655 4.350 -0.187 -0.124 0.244 60 E C -0.920 175.504 176.600 -0.294 0.000 0.945 60 E CA -0.894 55.404 56.400 -0.170 0.000 0.774 60 E CB 1.873 31.533 29.700 -0.067 0.000 1.296 60 E HN 0.284 8.456 8.360 -0.168 0.087 0.414 61 V N 5.922 125.502 119.914 -0.555 0.000 3.185 61 V HA 0.282 4.333 4.120 -0.454 -0.203 0.305 61 V C -1.059 174.715 176.094 -0.533 0.000 1.090 61 V CA 0.790 62.706 62.300 -0.640 0.000 1.107 61 V CB 1.286 32.553 31.823 -0.928 0.000 1.061 61 V HN 0.202 8.018 8.190 -0.623 0.000 0.480 62 E N 1.495 121.592 120.200 -0.172 0.000 2.343 62 E HA 0.727 5.292 4.350 -0.004 -0.218 0.278 62 E C -2.088 174.638 176.600 0.209 0.000 0.910 62 E CA -1.931 54.507 56.400 0.062 0.000 0.757 62 E CB 4.652 34.522 29.700 0.283 0.000 1.218 62 E HN 0.300 8.516 8.360 -0.111 0.078 0.435 63 L N 2.918 124.293 121.223 0.254 0.000 2.470 63 L HA 0.337 4.821 4.340 0.240 0.000 0.268 63 L C -2.327 174.635 176.870 0.154 0.000 0.964 63 L CA -0.173 54.800 54.840 0.223 0.000 0.839 63 L CB 4.164 46.355 42.059 0.220 0.000 1.276 63 L HN 0.147 8.521 8.230 0.240 0.000 0.403 64 D N 3.282 123.782 120.400 0.166 0.000 2.256 64 D HA 0.246 4.987 4.640 -0.079 -0.149 0.250 64 D C -1.115 175.150 176.300 -0.058 0.000 1.093 64 D CA -0.709 53.317 54.000 0.044 0.000 0.882 64 D CB 1.733 42.650 40.800 0.194 0.000 1.185 64 D HN 0.299 8.794 8.370 0.208 0.000 0.437 65 I N 4.528 124.974 120.570 -0.206 0.000 2.359 65 I HA 0.071 4.190 4.170 -0.086 0.000 0.284 65 I C -0.826 175.239 176.117 -0.087 0.000 1.018 65 I CA -1.376 59.808 61.300 -0.194 0.000 1.173 65 I CB 0.685 38.338 38.000 -0.578 0.000 1.326 65 I HN 0.445 8.335 8.210 -0.359 0.104 0.462 66 N N 8.933 127.642 118.700 0.016 0.000 2.043 66 N HA -0.206 4.126 4.740 -0.861 -0.109 0.193 66 N C 0.874 176.253 175.510 -0.219 0.000 1.037 66 N CA 2.685 55.585 53.050 -0.251 0.000 0.851 66 N CB 0.527 39.014 38.487 0.001 0.000 1.027 66 N HN 0.578 8.919 8.380 0.103 0.100 0.422 67 T N -3.297 111.275 114.554 0.029 0.000 3.607 67 T HA 0.264 4.866 4.350 0.018 -0.242 0.225 67 T C 0.051 174.880 174.700 0.215 0.000 0.904 67 T CA -1.347 60.813 62.100 0.099 0.000 0.962 67 T CB -1.647 67.318 68.868 0.162 0.000 1.221 67 T HN -0.242 8.074 8.240 0.127 0.000 0.641 68 A N 3.614 126.492 122.820 0.097 0.000 2.024 68 A HA -0.265 4.069 4.320 0.024 0.000 0.220 68 A C 1.453 179.161 177.584 0.205 0.000 1.164 68 A CA 2.850 54.965 52.037 0.131 0.000 0.643 68 A CB -0.835 18.277 19.000 0.186 0.000 0.806 68 A HN -0.274 7.778 8.150 -0.025 0.083 0.451 69 S N -4.706 111.094 115.700 0.167 0.000 2.555 69 S HA -0.208 4.317 4.470 0.092 0.000 0.230 69 S C 1.032 175.694 174.600 0.103 0.000 0.978 69 S CA 1.712 59.980 58.200 0.114 0.000 0.934 69 S CB -0.167 63.083 63.200 0.084 0.000 0.766 69 S HN -0.180 8.181 8.310 0.138 0.032 0.533 70 T N -3.786 110.860 114.554 0.153 0.000 3.014 70 T HA 0.157 4.515 4.350 0.012 0.000 0.250 70 T C -0.660 174.058 174.700 0.031 0.000 1.060 70 T CA -0.131 62.004 62.100 0.059 0.000 1.040 70 T CB 0.912 69.792 68.868 0.021 0.000 0.971 70 T HN -0.118 8.068 8.240 0.234 0.194 0.497 71 W N 1.684 122.960 121.300 -0.040 0.000 2.238 71 W HA -0.166 4.455 4.660 -0.066 0.000 0.321 71 W C -0.701 175.794 176.519 -0.040 0.000 1.293 71 W CA 2.004 59.317 57.345 -0.054 0.000 1.204 71 W CB 0.478 29.902 29.460 -0.061 0.000 1.167 71 W HN -0.778 7.590 8.180 0.501 0.112 0.553 72 K N 1.205 121.674 120.400 0.115 0.000 2.362 72 K HA 0.031 4.399 4.320 0.080 0.000 0.203 72 K C -0.772 175.899 176.600 0.119 0.000 1.198 72 K CA -0.194 56.140 56.287 0.079 0.000 0.908 72 K CB 2.740 35.242 32.500 0.003 0.000 1.236 72 K HN 0.070 8.332 8.250 0.020 0.000 0.487 73 K N -3.156 117.322 120.400 0.130 0.000 2.263 73 K HA 0.184 4.616 4.320 0.188 0.000 0.249 73 K C -2.288 174.516 176.600 0.340 0.000 1.076 73 K CA -1.051 55.348 56.287 0.186 0.000 0.884 73 K CB 2.747 35.312 32.500 0.109 0.000 1.394 73 K HN -0.669 7.623 8.250 0.069 0.000 0.476 74 F N -1.220 118.812 119.950 0.136 0.000 2.770 74 F HA 0.274 5.105 4.527 0.180 -0.196 0.334 74 F C -2.406 173.441 175.800 0.079 0.000 1.116 74 F CA -1.116 56.979 58.000 0.159 0.000 1.152 74 F CB 2.317 41.447 39.000 0.216 0.000 1.418 74 F HN 0.303 8.791 8.300 0.312 0.000 0.618 75 E N 6.624 127.090 120.200 0.444 0.000 2.923 75 E HA 0.339 4.706 4.350 0.029 0.000 0.266 75 E C -1.462 175.207 176.600 0.116 0.000 1.157 75 E CA -1.563 54.923 56.400 0.144 0.000 0.795 75 E CB 1.392 31.173 29.700 0.134 0.000 1.454 75 E HN 0.533 9.147 8.360 0.619 0.118 0.386 76 V N 2.513 122.378 119.914 -0.081 0.000 2.740 76 V HA -0.195 4.105 4.120 0.025 -0.166 0.303 76 V C -1.328 174.786 176.094 0.033 0.000 1.054 76 V CA 0.682 62.928 62.300 -0.090 0.000 1.106 76 V CB 0.602 32.165 31.823 -0.434 0.000 0.957 76 V HN 0.395 8.387 8.190 -0.329 0.000 0.486 77 Y N 4.544 124.806 120.300 -0.063 0.000 2.441 77 Y HA 0.507 5.238 4.550 -0.023 -0.195 0.334 77 Y C -2.849 173.048 175.900 -0.005 0.000 1.061 77 Y CA -1.974 56.113 58.100 -0.021 0.000 1.032 77 Y CB 3.678 42.145 38.460 0.010 0.000 1.266 77 Y HN -0.020 8.271 8.280 0.017 0.000 0.441 78 E N 6.900 126.858 120.200 -0.403 0.000 2.222 78 E HA 0.341 4.240 4.350 -0.751 0.000 0.267 78 E C -0.536 175.939 176.600 -0.209 0.000 0.884 78 E CA -2.396 53.721 56.400 -0.472 0.000 0.764 78 E CB 3.772 33.367 29.700 -0.173 0.000 1.169 78 E HN -0.403 7.931 8.360 -0.044 0.000 0.413 79 N N 4.838 123.434 118.700 -0.173 0.000 3.540 79 N HA -0.400 4.376 4.740 0.061 0.000 0.224 79 N C -1.558 174.127 175.510 0.292 0.000 0.162 79 N CA 3.149 56.240 53.050 0.067 0.000 3.550 79 N CB -0.722 37.799 38.487 0.057 0.000 1.144 79 N HN 0.589 8.791 8.380 -0.297 0.000 0.272 80 N N -0.353 118.546 118.700 0.332 0.000 2.537 80 N HA 0.053 5.046 4.740 0.421 0.000 0.239 80 N C -2.390 173.263 175.510 0.238 0.000 1.402 80 N CA 0.343 53.589 53.050 0.327 0.000 1.311 80 N CB 1.888 40.474 38.487 0.164 0.000 1.386 80 N HN 0.276 8.751 8.380 0.231 0.043 0.561 81 Q N 0.089 120.088 119.800 0.332 0.000 2.309 81 Q HA 0.166 4.584 4.340 0.131 0.000 0.254 81 Q C -1.848 174.287 176.000 0.226 0.000 0.938 81 Q CA -0.276 55.643 55.803 0.194 0.000 0.789 81 Q CB 2.702 31.516 28.738 0.127 0.000 1.313 81 Q HN -0.662 7.904 8.270 0.492 0.000 0.438 82 K N 6.974 127.476 120.400 0.169 0.000 2.315 82 K HA -0.028 4.612 4.320 0.238 -0.177 0.291 82 K C -0.401 176.241 176.600 0.071 0.000 1.074 82 K CA 0.167 56.543 56.287 0.149 0.000 0.936 82 K CB -0.170 32.381 32.500 0.085 0.000 1.049 82 K HN 0.384 8.699 8.250 0.108 0.000 0.471 83 L N 7.380 128.628 121.223 0.042 0.000 2.410 83 L HA 0.195 4.560 4.340 0.041 0.000 0.273 83 L C -1.270 175.582 176.870 -0.031 0.000 1.152 83 L CA -2.581 52.270 54.840 0.018 0.000 0.855 83 L CB 0.275 42.352 42.059 0.030 0.000 1.129 83 L HN 0.055 8.310 8.230 0.043 0.000 0.463 84 P HA 0.022 4.453 4.420 -0.038 -0.034 0.263 84 P C -0.962 176.310 177.300 -0.047 0.000 1.601 84 P CA -0.973 62.111 63.100 -0.026 0.000 1.161 84 P CB -1.196 30.505 31.700 0.002 0.000 1.730 85 V N 5.217 125.042 119.914 -0.149 0.000 2.540 85 V HA -0.293 3.823 4.120 -0.006 0.000 0.297 85 V C 0.273 176.323 176.094 -0.074 0.000 1.024 85 V CA 1.425 63.631 62.300 -0.157 0.000 1.105 85 V CB 0.230 31.708 31.823 -0.574 0.000 0.938 85 V HN -0.244 7.809 8.190 -0.228 0.000 0.482 86 R N 5.439 125.936 120.500 -0.004 0.000 2.843 86 R HA 0.389 4.730 4.340 0.002 0.000 0.232 86 R C -2.051 174.260 176.300 0.018 0.000 1.305 86 R CA -2.928 53.175 56.100 0.005 0.000 1.096 86 R CB 1.989 32.294 30.300 0.008 0.000 1.455 86 R HN -0.491 7.799 8.270 0.033 0.000 0.520 87 L N -0.812 120.422 121.223 0.019 0.000 2.346 87 L HA 0.529 5.061 4.340 0.043 -0.166 0.274 87 L C 0.431 177.322 176.870 0.034 0.000 1.007 87 L CA -0.537 54.323 54.840 0.033 0.000 0.818 87 L CB 3.349 45.423 42.059 0.026 0.000 1.284 87 L HN -0.021 8.218 8.230 0.014 0.000 0.424 88 V N -1.505 118.441 119.914 0.052 0.000 3.455 88 V HA 0.404 4.527 4.120 0.004 0.000 0.250 88 V C -0.948 175.190 176.094 0.075 0.000 1.230 88 V CA -0.430 61.885 62.300 0.025 0.000 1.105 88 V CB 1.763 33.563 31.823 -0.039 0.000 0.850 88 V HN 0.925 9.059 8.190 0.084 0.107 0.461 89 S N -1.511 114.286 115.700 0.162 0.000 2.565 89 S HA 0.158 4.739 4.470 0.186 0.000 0.274 89 S C -2.909 171.918 174.600 0.379 0.000 1.144 89 S CA 0.393 58.736 58.200 0.238 0.000 0.849 89 S CB 1.906 65.207 63.200 0.167 0.000 1.103 89 S HN -0.890 7.535 8.310 0.193 0.000 0.455 90 Y N 4.391 124.776 120.300 0.141 0.000 2.401 90 Y HA 0.640 5.333 4.550 -0.090 -0.197 0.330 90 Y C -2.640 173.295 175.900 0.059 0.000 1.071 90 Y CA -1.058 57.059 58.100 0.028 0.000 1.049 90 Y CB 3.675 42.126 38.460 -0.014 0.000 1.239 90 Y HN 0.661 9.017 8.280 0.301 0.104 0.437 91 S N 5.369 120.631 115.700 -0.730 0.000 2.592 91 S HA 0.543 5.040 4.470 -0.259 -0.183 0.271 91 S C -1.074 172.917 174.600 -1.014 0.000 1.326 91 S CA -2.166 55.699 58.200 -0.559 0.000 1.024 91 S CB 1.029 64.095 63.200 -0.224 0.000 0.921 91 S HN 0.672 8.510 8.310 -0.606 0.108 0.527 92 P HA 0.176 4.633 4.420 0.061 0.000 0.272 92 P C 0.626 177.869 177.300 -0.096 0.000 1.240 92 P CA -0.408 62.614 63.100 -0.131 0.000 0.791 92 P CB 0.750 32.450 31.700 -0.001 0.000 0.978 93 V N -0.882 119.070 119.914 0.063 0.000 2.257 93 V HA -0.361 3.815 4.120 0.093 0.000 0.257 93 V C 0.232 176.324 176.094 -0.002 0.000 1.077 93 V CA 5.167 67.500 62.300 0.056 0.000 1.063 93 V CB -1.146 30.717 31.823 0.066 0.000 0.664 93 V HN 0.470 8.745 8.190 0.142 0.000 0.450 94 P HA -0.143 4.278 4.420 0.002 0.000 0.218 94 P C -0.244 177.049 177.300 -0.012 0.000 1.148 94 P CA 1.990 65.088 63.100 -0.003 0.000 0.822 94 P CB -0.069 31.635 31.700 0.007 0.000 0.784 95 E N -3.518 116.662 120.200 -0.032 0.000 2.190 95 E HA -0.087 4.302 4.350 0.066 0.000 0.191 95 E C -0.670 175.880 176.600 -0.083 0.000 0.978 95 E CA 0.597 57.003 56.400 0.009 0.000 0.839 95 E CB 1.038 30.738 29.700 0.001 0.000 0.787 95 E HN -0.284 7.923 8.360 -0.053 0.120 0.473 96 D N -0.170 120.113 120.400 -0.196 0.000 3.400 96 D HA -0.398 4.140 4.640 -0.170 0.000 0.226 96 D C -2.399 173.566 176.300 -0.557 0.000 1.152 96 D CA 1.862 55.695 54.000 -0.278 0.000 1.008 96 D CB -1.224 39.448 40.800 -0.215 0.000 0.866 96 D HN 0.247 8.313 8.370 -0.175 0.199 0.402 97 H N 0.544 119.399 119.070 -0.358 0.000 3.188 97 H HA 0.422 5.031 4.556 -0.322 -0.245 0.325 97 H C -2.170 172.816 175.328 -0.570 0.000 1.033 97 H CA -0.439 55.348 56.048 -0.434 0.000 1.443 97 H CB 2.871 32.380 29.762 -0.423 0.000 1.968 97 H HN -0.759 7.185 8.280 -0.560 0.000 0.449 98 A N 4.436 127.053 122.820 -0.339 0.000 2.330 98 A HA 0.429 4.762 4.320 0.022 0.000 0.327 98 A C -2.334 174.931 177.584 -0.531 0.000 1.155 98 A CA -1.754 50.148 52.037 -0.225 0.000 0.803 98 A CB 3.274 22.231 19.000 -0.071 0.000 1.208 98 A HN 0.762 8.621 8.150 -0.301 0.111 0.477 99 Y N 2.149 122.421 120.300 -0.047 0.000 2.334 99 Y HA 0.334 4.956 4.550 -0.103 -0.134 0.336 99 Y C -0.922 174.945 175.900 -0.055 0.000 0.960 99 Y CA -1.388 56.647 58.100 -0.108 0.000 1.164 99 Y CB 1.450 39.766 38.460 -0.241 0.000 1.155 99 Y HN 0.910 9.096 8.280 -0.005 0.091 0.478 100 I N -2.666 117.973 120.570 0.114 0.000 2.693 100 I HA 1.023 5.409 4.170 0.072 -0.173 0.303 100 I C -1.393 174.810 176.117 0.143 0.000 1.025 100 I CA -2.462 58.899 61.300 0.103 0.000 1.086 100 I CB 4.319 42.370 38.000 0.085 0.000 1.268 100 I HN -0.125 8.158 8.210 0.121 0.000 0.440 101 R N 0.955 121.520 120.500 0.109 0.000 2.725 101 R HA 0.901 5.313 4.340 -0.169 -0.174 0.277 101 R C -1.607 174.738 176.300 0.075 0.000 0.987 101 R CA -1.539 54.544 56.100 -0.028 0.000 0.901 101 R CB 4.883 35.109 30.300 -0.123 0.000 1.207 101 R HN -0.190 8.132 8.270 0.086 0.000 0.463 102 F N -2.458 117.480 119.950 -0.020 0.000 2.619 102 F HA 0.592 5.096 4.527 -0.039 0.000 0.308 102 F C -3.325 172.480 175.800 0.009 0.000 1.097 102 F CA -3.112 54.873 58.000 -0.026 0.000 0.953 102 F CB 1.151 40.117 39.000 -0.058 0.000 1.287 102 F HN -0.123 7.453 8.300 -1.208 0.000 0.446 103 P HA 0.592 5.264 4.420 -0.003 -0.253 0.274 103 P C -0.891 176.498 177.300 0.147 0.000 1.237 103 P CA -0.877 62.265 63.100 0.070 0.000 0.793 103 P CB 0.944 32.688 31.700 0.073 0.000 0.977 104 V N -3.280 116.689 119.914 0.092 0.000 2.568 104 V HA 0.263 4.475 4.120 0.154 0.000 0.276 104 V C -1.350 174.770 176.094 0.043 0.000 1.002 104 V CA -1.444 60.922 62.300 0.109 0.000 0.879 104 V CB 0.530 32.418 31.823 0.108 0.000 1.040 104 V HN -0.331 7.892 8.190 0.055 0.000 0.457 105 S N 4.842 120.569 115.700 0.045 0.000 2.693 105 S HA 0.126 4.615 4.470 0.032 0.000 0.276 105 S C 0.411 175.003 174.600 -0.013 0.000 1.192 105 S CA -0.623 57.595 58.200 0.029 0.000 0.994 105 S CB 1.760 64.993 63.200 0.055 0.000 1.012 105 S HN -0.298 8.051 8.310 0.066 0.000 0.550 106 D N -1.007 119.404 120.400 0.019 0.000 3.041 106 D HA -0.304 4.461 4.640 0.207 0.000 0.220 106 D C -0.616 175.517 176.300 -0.279 0.000 1.157 106 D CA 0.909 54.933 54.000 0.040 0.000 0.876 106 D CB -0.495 40.333 40.800 0.047 0.000 1.107 106 D HN 0.504 8.924 8.370 0.084 0.000 0.422 107 G N -4.863 103.420 108.800 -0.861 0.000 2.225 107 G HA2 -0.506 2.695 3.960 -1.471 0.000 0.267 107 G HA3 -0.506 1.974 3.960 -2.466 0.000 0.267 107 G C 0.118 174.742 174.900 -0.461 0.000 1.024 107 G CA 0.510 44.722 45.100 -1.480 0.000 0.784 107 G HN -0.032 7.878 8.290 -0.579 0.032 0.507 108 T N 0.361 114.796 114.554 -0.199 0.000 2.718 108 T HA -0.357 4.003 4.350 0.017 0.000 0.265 108 T C -0.228 174.569 174.700 0.162 0.000 1.014 108 T CA 2.257 64.369 62.100 0.021 0.000 1.172 108 T CB 0.018 68.948 68.868 0.105 0.000 1.007 108 T HN -0.640 7.350 8.240 -0.201 0.129 0.500 109 Q N 4.051 123.958 119.800 0.178 0.000 2.164 109 Q HA 0.110 4.777 4.340 0.545 0.000 0.226 109 Q C -1.960 174.150 176.000 0.184 0.000 0.813 109 Q CA 0.258 56.242 55.803 0.300 0.000 0.978 109 Q CB 2.050 30.885 28.738 0.162 0.000 1.149 109 Q HN 0.390 8.719 8.270 0.098 0.000 0.489 110 E N -0.941 119.296 120.200 0.062 0.000 2.274 110 E HA 0.380 4.823 4.350 -0.134 -0.173 0.269 110 E C -1.991 174.517 176.600 -0.153 0.000 0.891 110 E CA -1.194 55.161 56.400 -0.075 0.000 0.784 110 E CB 2.079 31.758 29.700 -0.036 0.000 1.225 110 E HN -0.607 7.800 8.360 0.078 0.000 0.412 111 L N 0.851 121.919 121.223 -0.259 0.000 2.422 111 L HA 0.427 4.562 4.340 -0.341 0.000 0.264 111 L C -1.575 175.103 176.870 -0.320 0.000 0.984 111 L CA -1.346 53.311 54.840 -0.305 0.000 0.819 111 L CB 2.773 44.663 42.059 -0.281 0.000 1.330 111 L HN 0.211 8.254 8.230 -0.311 0.000 0.410 112 K N 1.988 122.180 120.400 -0.347 0.000 2.231 112 K HA 0.376 4.714 4.320 -0.306 -0.201 0.275 112 K C 0.064 176.636 176.600 -0.047 0.000 1.105 112 K CA -1.546 54.627 56.287 -0.191 0.000 0.931 112 K CB -0.399 32.133 32.500 0.053 0.000 1.296 112 K HN 0.573 8.390 8.250 -0.546 0.106 0.446 113 I N 6.065 126.574 120.570 -0.102 0.000 2.648 113 I HA -0.175 4.103 4.170 0.180 0.000 0.284 113 I C -1.985 174.192 176.117 0.101 0.000 1.153 113 I CA 0.926 62.270 61.300 0.074 0.000 1.426 113 I CB 1.297 39.301 38.000 0.007 0.000 1.381 113 I HN -0.021 8.062 8.210 -0.212 0.000 0.571 114 V N 6.929 126.985 119.914 0.237 0.000 2.376 114 V HA 0.543 4.898 4.120 0.126 -0.159 0.287 114 V C -1.012 175.186 176.094 0.173 0.000 1.015 114 V CA -1.535 60.872 62.300 0.177 0.000 0.834 114 V CB 0.987 32.919 31.823 0.182 0.000 1.001 114 V HN 0.055 8.477 8.190 0.387 0.000 0.428 115 S N 5.201 120.930 115.700 0.049 0.000 2.636 115 S HA 0.316 4.805 4.470 0.032 0.000 0.266 115 S C -2.319 172.227 174.600 -0.091 0.000 1.147 115 S CA -0.237 57.931 58.200 -0.052 0.000 0.815 115 S CB 2.144 65.149 63.200 -0.325 0.000 1.119 115 S HN 0.015 8.366 8.310 0.069 0.000 0.470 116 S N 1.059 116.658 115.700 -0.168 0.000 2.736 116 S HA 0.779 5.256 4.470 -0.271 -0.170 0.285 116 S C -0.637 173.796 174.600 -0.279 0.000 1.163 116 S CA -0.523 57.545 58.200 -0.220 0.000 1.025 116 S CB 1.591 64.703 63.200 -0.147 0.000 1.030 116 S HN 0.207 8.425 8.310 -0.153 0.000 0.486 117 T N 2.732 117.070 114.554 -0.361 0.000 2.925 117 T HA 0.738 5.097 4.350 -0.284 -0.180 0.285 117 T C -1.696 172.866 174.700 -0.231 0.000 1.021 117 T CA -1.878 60.020 62.100 -0.336 0.000 1.042 117 T CB 3.057 71.630 68.868 -0.492 0.000 1.037 117 T HN 0.374 8.375 8.240 -0.399 0.000 0.481 118 Q N 2.640 122.343 119.800 -0.162 0.000 2.289 118 Q HA 0.379 4.632 4.340 -0.144 0.000 0.270 118 Q C -1.736 174.205 176.000 -0.098 0.000 1.038 118 Q CA -0.504 55.222 55.803 -0.128 0.000 0.812 118 Q CB 4.140 32.816 28.738 -0.104 0.000 1.300 118 Q HN -0.214 7.972 8.270 -0.140 0.000 0.427 119 I N 5.169 125.678 120.570 -0.101 0.000 3.856 119 I HA 0.150 4.279 4.170 -0.069 0.000 0.330 119 I C -0.629 175.442 176.117 -0.077 0.000 1.546 119 I CA -0.970 60.278 61.300 -0.087 0.000 1.132 119 I CB 0.315 38.246 38.000 -0.114 0.000 1.157 119 I HN 0.404 8.546 8.210 -0.113 0.000 0.440 120 D N -0.615 119.742 120.400 -0.071 0.000 2.837 120 D HA -0.377 4.229 4.640 -0.057 0.000 0.230 120 D C -0.260 176.002 176.300 -0.064 0.000 1.152 120 D CA 1.655 55.619 54.000 -0.060 0.000 0.736 120 D CB -0.169 40.602 40.800 -0.048 0.000 1.084 120 D HN -0.241 8.130 8.370 -0.075 -0.046 0.429 121 D N -2.445 117.909 120.400 -0.077 0.000 2.202 121 D HA -0.111 4.485 4.640 -0.073 0.000 0.214 121 D C 0.891 177.153 176.300 -0.064 0.000 0.967 121 D CA 1.462 55.415 54.000 -0.078 0.000 0.871 121 D CB 0.526 41.265 40.800 -0.101 0.000 1.020 121 D HN 0.192 8.487 8.370 -0.086 0.023 0.474 122 G N -0.564 108.197 108.800 -0.066 0.000 3.962 122 G HA2 -0.023 3.909 3.960 -0.048 0.000 0.147 122 G HA3 -0.023 3.907 3.960 -0.051 0.000 0.147 122 G C -0.496 174.368 174.900 -0.059 0.000 1.294 122 G CA 0.174 45.242 45.100 -0.055 0.000 1.011 122 G HN 0.078 8.323 8.290 -0.075 0.000 0.432 123 E N 1.023 121.182 120.200 -0.068 0.000 3.362 123 E HA 0.218 4.529 4.350 -0.066 0.000 0.253 123 E C -1.156 175.386 176.600 -0.097 0.000 0.962 123 E CA -0.895 55.460 56.400 -0.076 0.000 1.399 123 E CB 0.947 30.602 29.700 -0.075 0.000 1.668 123 E HN -0.193 8.126 8.360 -0.069 0.000 0.563 124 E N -0.223 119.908 120.200 -0.114 0.000 2.199 124 E HA 0.164 4.430 4.350 -0.140 0.000 0.265 124 E C -0.741 175.735 176.600 -0.207 0.000 0.882 124 E CA -0.539 55.774 56.400 -0.144 0.000 0.759 124 E CB 1.663 31.290 29.700 -0.122 0.000 1.148 124 E HN 0.096 8.392 8.360 -0.108 0.000 0.412 125 T N 8.863 123.257 114.554 -0.267 0.000 2.978 125 T HA -0.053 4.035 4.350 -0.437 0.000 0.278 125 T C -1.459 172.904 174.700 -0.561 0.000 0.945 125 T CA 1.163 62.993 62.100 -0.449 0.000 1.070 125 T CB 0.107 68.707 68.868 -0.446 0.000 0.948 125 T HN 0.092 8.192 8.240 -0.232 0.000 0.617 126 N N 5.152 123.565 118.700 -0.479 0.000 2.485 126 N HA 0.159 4.712 4.740 -0.311 0.000 0.243 126 N C -0.689 174.594 175.510 -0.379 0.000 0.987 126 N CA -0.594 52.243 53.050 -0.356 0.000 0.940 126 N CB 1.419 39.788 38.487 -0.196 0.000 1.122 126 N HN -0.213 7.927 8.380 -0.400 0.000 0.509 127 Y N 7.762 127.970 120.300 -0.153 0.000 2.570 127 Y HA -0.001 4.484 4.550 -0.109 0.000 0.336 127 Y C -0.091 175.775 175.900 -0.057 0.000 1.284 127 Y CA -1.458 56.565 58.100 -0.129 0.000 1.761 127 Y CB -2.432 35.901 38.460 -0.212 0.000 1.724 127 Y HN 0.694 8.828 8.280 -0.245 0.000 0.455 128 D N 3.976 124.430 120.400 0.090 0.000 2.149 128 D HA -0.352 4.336 4.640 0.081 0.000 0.198 128 D C -1.136 175.294 176.300 0.216 0.000 0.990 128 D CA 2.565 56.633 54.000 0.113 0.000 0.839 128 D CB 0.471 41.320 40.800 0.081 0.000 0.948 128 D HN -0.323 8.030 8.370 0.030 0.035 0.460 129 Y N -1.228 119.118 120.300 0.077 0.000 2.287 129 Y HA 0.091 4.699 4.550 0.096 0.000 0.325 129 Y C -2.204 173.734 175.900 0.063 0.000 1.139 129 Y CA -0.608 57.539 58.100 0.078 0.000 1.167 129 Y CB 1.381 39.879 38.460 0.063 0.000 1.158 129 Y HN -0.665 7.749 8.280 0.247 0.014 0.434 130 T N 11.367 125.623 114.554 -0.498 0.000 2.821 130 T HA 0.243 4.334 4.350 -0.432 0.000 0.307 130 T C -1.748 172.558 174.700 -0.656 0.000 1.034 130 T CA -0.348 61.442 62.100 -0.516 0.000 0.953 130 T CB 1.064 69.708 68.868 -0.374 0.000 0.968 130 T HN -0.104 7.952 8.240 -0.306 0.000 0.462 131 K N 9.336 129.298 120.400 -0.730 0.000 2.228 131 K HA 0.007 4.048 4.320 -0.465 0.000 0.284 131 K C -1.809 174.632 176.600 -0.266 0.000 1.088 131 K CA 0.114 56.128 56.287 -0.455 0.000 0.941 131 K CB 0.037 32.392 32.500 -0.241 0.000 1.158 131 K HN 0.062 7.885 8.250 -0.712 0.000 0.438 132 L N 9.041 130.096 121.223 -0.280 0.000 2.287 132 L HA 0.538 5.019 4.340 -0.165 -0.240 0.280 132 L C -1.849 174.865 176.870 -0.261 0.000 1.055 132 L CA -1.180 53.511 54.840 -0.248 0.000 0.863 132 L CB 1.331 43.193 42.059 -0.329 0.000 1.245 132 L HN -0.008 8.031 8.230 -0.318 0.000 0.432 133 V N 8.594 128.435 119.914 -0.122 0.000 2.353 133 V HA 0.220 4.457 4.120 -0.090 -0.170 0.264 133 V C 0.181 176.299 176.094 0.039 0.000 1.049 133 V CA -0.429 61.838 62.300 -0.055 0.000 0.896 133 V CB 0.155 31.987 31.823 0.014 0.000 1.025 133 V HN 0.103 8.254 8.190 -0.065 0.000 0.475 134 F N 8.519 128.535 119.950 0.110 0.000 2.668 134 F HA -0.316 4.463 4.527 0.206 -0.129 0.338 134 F C 1.089 176.944 175.800 0.091 0.000 1.194 134 F CA 1.704 59.786 58.000 0.137 0.000 1.385 134 F CB 0.395 39.464 39.000 0.115 0.000 1.088 134 F HN 0.651 8.807 8.300 -0.079 0.097 0.624 135 A N 0.011 123.028 122.820 0.329 0.000 2.014 135 A HA -0.178 4.222 4.320 0.133 0.000 0.218 135 A C -0.732 176.935 177.584 0.139 0.000 1.163 135 A CA 1.547 53.681 52.037 0.161 0.000 0.652 135 A CB 0.725 19.781 19.000 0.093 0.000 0.808 135 A HN 0.326 8.655 8.150 0.409 0.066 0.449 136 K N -4.917 115.575 120.400 0.153 0.000 2.548 136 K HA 0.390 4.777 4.320 0.111 0.000 0.282 136 K C -3.033 173.618 176.600 0.086 0.000 1.006 136 K CA -3.522 52.830 56.287 0.107 0.000 0.892 136 K CB 2.697 35.241 32.500 0.074 0.000 1.499 136 K HN -0.406 7.934 8.250 0.194 0.027 0.433 137 P HA 0.028 4.532 4.420 -0.038 -0.107 0.276 137 P C -1.111 176.112 177.300 -0.129 0.000 1.235 137 P CA -0.520 62.554 63.100 -0.044 0.000 0.772 137 P CB 0.369 32.074 31.700 0.009 0.000 0.871 138 I N 3.439 123.867 120.570 -0.236 0.000 2.278 138 I HA -0.000 4.191 4.170 0.035 0.000 0.296 138 I C -0.815 175.186 176.117 -0.193 0.000 1.121 138 I CA -2.141 59.084 61.300 -0.124 0.000 1.267 138 I CB -2.187 35.699 38.000 -0.191 0.000 1.447 138 I HN -0.395 7.616 8.210 -0.230 0.062 0.509 139 Y N 7.854 128.144 120.300 -0.016 0.000 2.353 139 Y HA -0.006 4.521 4.550 -0.039 0.000 0.340 139 Y C -0.758 174.950 175.900 -0.321 0.000 0.972 139 Y CA -0.735 57.301 58.100 -0.107 0.000 1.157 139 Y CB 1.224 39.616 38.460 -0.112 0.000 1.157 139 Y HN -0.594 7.741 8.280 0.092 0.000 0.495 140 N N 4.254 122.933 118.700 -0.035 0.000 2.307 140 N HA -0.234 4.320 4.740 -0.310 0.000 0.230 140 N C -0.653 174.713 175.510 -0.240 0.000 1.297 140 N CA 0.640 53.591 53.050 -0.166 0.000 0.884 140 N CB 1.252 39.760 38.487 0.035 0.000 1.115 140 N HN 0.225 8.657 8.380 0.087 0.000 0.436 141 D N 1.454 121.703 120.400 -0.252 0.000 2.479 141 D HA 0.387 4.927 4.640 -0.167 0.000 0.247 141 D C -1.032 175.224 176.300 -0.073 0.000 1.119 141 D CA -2.620 51.276 54.000 -0.173 0.000 0.922 141 D CB 1.286 41.963 40.800 -0.206 0.000 1.014 141 D HN 0.334 8.577 8.370 -0.211 0.000 0.510 142 P HA 0.094 4.507 4.420 -0.011 0.000 0.229 142 P C -0.542 176.742 177.300 -0.026 0.000 1.160 142 P CA 1.087 64.172 63.100 -0.024 0.000 0.777 142 P CB 0.534 32.223 31.700 -0.017 0.000 0.814 143 S N -3.181 112.495 115.700 -0.039 0.000 2.670 143 S HA 0.007 4.463 4.470 -0.024 0.000 0.241 143 S C -0.329 174.250 174.600 -0.035 0.000 1.077 143 S CA 0.072 58.253 58.200 -0.033 0.000 0.899 143 S CB 1.099 64.276 63.200 -0.037 0.000 0.835 143 S HN -0.096 8.135 8.310 -0.054 0.047 0.481 144 L N 0.000 121.194 121.223 -0.049 0.000 2.949 144 L HA 0.000 4.537 4.340 -0.061 -0.234 0.249 144 L CA 0.000 54.812 54.840 -0.046 0.000 0.813 144 L CB 0.000 42.042 42.059 -0.028 0.000 0.961 144 L HN 0.000 8.252 8.230 -0.063 -0.060 0.502