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 1jbh_1_A DATA FIRST_RESID 0 DATA SEQUENCE MPVDFNGYWK MLSNENFEEY LRALDVNVAL RKIANLLKPD KEIVQDGDHM DATA SEQUENCE IIRTLSTFRN YIMDFQVGKE FEEDLTGIDD RKCMTTVSWD GDKLQCVQKG DATA SEQUENCE EKEGRGWTQW IEGDELHLEM RAEGVTCKQV FKKVH 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 0 M HA 0.000 4.377 4.480 -0.172 0.000 0.227 0 M C 0.000 176.155 176.300 -0.242 0.000 1.140 0 M CA 0.000 55.206 55.300 -0.156 0.000 0.988 0 M CB 0.000 32.536 32.600 -0.106 0.000 1.302 1 P HA 0.096 4.388 4.420 -0.587 -0.224 0.276 1 P C -0.442 176.495 177.300 -0.604 0.000 1.235 1 P CA -0.762 61.839 63.100 -0.832 0.000 0.772 1 P CB -0.097 30.527 31.700 -1.793 0.000 0.871 2 V N 0.494 120.187 119.914 -0.368 0.000 2.508 2 V HA 0.062 4.050 4.120 -0.219 0.000 0.281 2 V C -0.720 175.135 176.094 -0.399 0.000 1.041 2 V CA -0.525 61.590 62.300 -0.307 0.000 1.016 2 V CB 0.462 32.136 31.823 -0.248 0.000 0.984 2 V HN -0.355 7.723 8.190 -0.187 0.000 0.478 3 D N 7.716 128.000 120.400 -0.193 0.000 2.383 3 D HA -0.005 4.661 4.640 0.043 0.000 0.245 3 D C -0.609 175.738 176.300 0.078 0.000 1.263 3 D CA 0.980 54.962 54.000 -0.030 0.000 0.936 3 D CB -0.759 40.050 40.800 0.015 0.000 1.053 3 D HN 0.415 8.698 8.370 -0.145 0.000 0.507 4 F N 0.722 120.833 119.950 0.268 0.000 2.771 4 F HA -0.180 4.567 4.527 0.367 0.000 0.299 4 F C -0.493 175.554 175.800 0.412 0.000 1.177 4 F CA 0.777 58.948 58.000 0.285 0.000 1.450 4 F CB -0.396 38.655 39.000 0.085 0.000 1.114 4 F HN -0.625 7.682 8.300 0.012 0.000 0.587 5 N N -0.425 118.524 118.700 0.416 0.000 2.394 5 N HA -0.133 4.965 4.740 0.274 -0.194 0.277 5 N C 0.363 176.035 175.510 0.270 0.000 1.346 5 N CA 1.813 55.040 53.050 0.296 0.000 0.910 5 N CB -0.435 38.157 38.487 0.175 0.000 1.201 5 N HN -0.494 8.010 8.380 0.328 0.073 0.488 6 G N 2.413 111.387 108.800 0.291 0.000 2.320 6 G HA2 -0.017 4.039 3.960 0.159 0.000 0.297 6 G HA3 -0.017 3.792 3.960 -0.251 0.000 0.297 6 G C -3.560 171.424 174.900 0.141 0.000 1.344 6 G CA -0.007 45.146 45.100 0.088 0.000 0.851 6 G HN -0.015 8.481 8.290 0.343 0.000 0.567 7 Y N 0.456 120.688 120.300 -0.113 0.000 2.335 7 Y HA 0.464 5.233 4.550 0.156 -0.126 0.338 7 Y C -1.998 173.854 175.900 -0.079 0.000 0.977 7 Y CA -1.509 56.596 58.100 0.008 0.000 1.114 7 Y CB 3.037 41.510 38.460 0.021 0.000 1.182 7 Y HN 0.355 8.622 8.280 -0.021 0.000 0.463 8 W N 6.341 127.664 121.300 0.038 0.000 2.683 8 W HA 0.546 5.471 4.660 0.169 -0.163 0.329 8 W C -1.626 175.026 176.519 0.222 0.000 1.037 8 W CA -1.930 55.484 57.345 0.114 0.000 1.232 8 W CB 2.707 32.154 29.460 -0.022 0.000 1.390 8 W HN 1.101 9.290 8.180 0.202 0.112 0.465 9 K N 2.675 123.330 120.400 0.425 0.000 2.174 9 K HA 0.574 5.185 4.320 0.251 -0.141 0.275 9 K C -0.843 175.808 176.600 0.085 0.000 1.015 9 K CA -1.312 55.132 56.287 0.262 0.000 0.933 9 K CB 2.022 34.618 32.500 0.161 0.000 1.025 9 K HN 1.025 9.507 8.250 0.386 0.000 0.463 10 M N 5.652 125.068 119.600 -0.307 0.000 2.188 10 M HA -0.184 3.609 4.480 -1.339 -0.116 0.354 10 M C -0.638 175.435 176.300 -0.379 0.000 1.342 10 M CA 1.325 56.137 55.300 -0.813 0.000 1.117 10 M CB 0.545 32.540 32.600 -1.008 0.000 1.670 10 M HN -0.014 8.178 8.290 -0.164 0.000 0.466 11 L N 5.505 126.524 121.223 -0.341 0.000 2.145 11 L HA 0.051 4.309 4.340 -0.137 0.000 0.201 11 L C 0.060 176.813 176.870 -0.196 0.000 1.075 11 L CA 1.173 55.895 54.840 -0.197 0.000 0.773 11 L CB 0.770 42.746 42.059 -0.138 0.000 0.936 11 L HN 0.921 8.761 8.230 -0.469 0.109 0.451 12 S N -3.415 112.136 115.700 -0.249 0.000 2.540 12 S HA 0.095 4.481 4.470 -0.139 0.000 0.275 12 S C -1.688 172.781 174.600 -0.219 0.000 1.123 12 S CA -1.189 56.900 58.200 -0.184 0.000 0.907 12 S CB 2.940 66.061 63.200 -0.132 0.000 1.081 12 S HN -0.688 7.424 8.310 -0.329 0.000 0.476 13 N N 3.717 122.332 118.700 -0.141 0.000 2.706 13 N HA 0.279 4.889 4.740 -0.215 0.000 0.240 13 N C -0.387 175.106 175.510 -0.028 0.000 1.039 13 N CA -0.246 52.736 53.050 -0.112 0.000 0.888 13 N CB 0.560 39.037 38.487 -0.015 0.000 1.128 13 N HN 0.409 8.728 8.380 -0.102 0.000 0.512 14 E N 4.279 124.451 120.200 -0.046 0.000 2.011 14 E HA -0.098 4.249 4.350 -0.004 0.000 0.191 14 E C 0.490 177.113 176.600 0.039 0.000 0.979 14 E CA 2.196 58.592 56.400 -0.007 0.000 0.822 14 E CB 0.540 30.229 29.700 -0.019 0.000 0.782 14 E HN 0.300 8.597 8.360 -0.105 0.000 0.459 15 N N -1.720 117.014 118.700 0.057 0.000 2.535 15 N HA 0.144 4.938 4.740 0.089 0.000 0.294 15 N C -0.466 175.158 175.510 0.189 0.000 1.408 15 N CA -1.530 51.579 53.050 0.098 0.000 0.927 15 N CB 0.186 38.719 38.487 0.076 0.000 1.276 15 N HN -0.073 8.325 8.380 0.030 0.000 0.505 16 F N 4.151 124.103 119.950 0.004 0.000 2.206 16 F HA -0.290 4.287 4.527 0.084 0.000 0.298 16 F C 0.770 176.621 175.800 0.085 0.000 1.090 16 F CA 1.066 59.092 58.000 0.044 0.000 1.323 16 F CB 0.543 39.529 39.000 -0.023 0.000 1.028 16 F HN -0.407 8.020 8.300 0.231 0.012 0.492 17 E N -0.801 119.425 120.200 0.042 0.000 2.049 17 E HA -0.490 3.765 4.350 -0.158 0.000 0.198 17 E C 2.380 178.966 176.600 -0.024 0.000 1.007 17 E CA 4.143 60.511 56.400 -0.053 0.000 0.809 17 E CB -0.686 29.004 29.700 -0.017 0.000 0.749 17 E HN -0.209 8.506 8.360 0.128 -0.278 0.450 18 E N -1.071 119.153 120.200 0.040 0.000 2.107 18 E HA -0.259 4.093 4.350 0.004 0.000 0.191 18 E C 2.102 178.747 176.600 0.075 0.000 0.982 18 E CA 2.469 58.895 56.400 0.043 0.000 0.809 18 E CB -0.138 29.595 29.700 0.055 0.000 0.756 18 E HN -0.042 8.359 8.360 0.067 0.000 0.459 19 Y N 1.226 121.537 120.300 0.018 0.000 2.128 19 Y HA -0.429 4.139 4.550 0.031 0.000 0.284 19 Y C 1.861 177.748 175.900 -0.022 0.000 1.154 19 Y CA 3.578 61.699 58.100 0.034 0.000 1.149 19 Y CB -0.043 38.491 38.460 0.123 0.000 0.976 19 Y HN -0.530 7.910 8.280 0.266 0.000 0.505 20 L N -2.565 118.581 121.223 -0.128 0.000 2.083 20 L HA -0.516 3.608 4.340 -0.361 0.000 0.209 20 L C 2.225 178.969 176.870 -0.210 0.000 1.083 20 L CA 2.922 57.599 54.840 -0.270 0.000 0.752 20 L CB -0.605 41.245 42.059 -0.349 0.000 0.899 20 L HN 0.122 8.377 8.230 0.042 0.000 0.433 21 R N -0.023 120.392 120.500 -0.141 0.000 2.094 21 R HA -0.425 3.850 4.340 -0.108 0.000 0.239 21 R C 2.871 179.107 176.300 -0.107 0.000 1.137 21 R CA 3.309 59.346 56.100 -0.105 0.000 0.943 21 R CB -0.201 30.060 30.300 -0.065 0.000 0.850 21 R HN -0.180 8.021 8.270 -0.115 0.000 0.433 22 A N -2.090 120.664 122.820 -0.108 0.000 2.024 22 A HA -0.184 4.088 4.320 -0.080 0.000 0.220 22 A C 0.970 178.454 177.584 -0.167 0.000 1.164 22 A CA 2.214 54.182 52.037 -0.115 0.000 0.643 22 A CB -0.329 18.619 19.000 -0.086 0.000 0.806 22 A HN -0.171 7.922 8.150 -0.094 0.000 0.451 23 L N -4.569 116.505 121.223 -0.249 0.000 2.645 23 L HA -0.095 4.129 4.340 -0.193 0.000 0.235 23 L C -1.004 175.776 176.870 -0.151 0.000 1.150 23 L CA -0.484 54.220 54.840 -0.227 0.000 0.911 23 L CB -0.747 41.116 42.059 -0.326 0.000 1.077 23 L HN -0.655 7.246 8.230 -0.271 0.167 0.438 24 D N -5.059 115.266 120.400 -0.126 0.000 2.800 24 D HA -0.354 4.234 4.640 -0.087 0.000 0.232 24 D C -1.034 175.204 176.300 -0.103 0.000 1.137 24 D CA 1.476 55.418 54.000 -0.097 0.000 0.718 24 D CB -2.044 38.711 40.800 -0.075 0.000 1.084 24 D HN -0.373 7.721 8.370 -0.134 0.196 0.432 25 V N -1.199 118.638 119.914 -0.129 0.000 2.713 25 V HA 0.091 4.136 4.120 -0.125 0.000 0.307 25 V C -0.236 175.782 176.094 -0.127 0.000 1.052 25 V CA -1.450 60.765 62.300 -0.141 0.000 0.967 25 V CB 2.040 33.750 31.823 -0.189 0.000 1.019 25 V HN -0.276 7.826 8.190 -0.147 0.000 0.459 26 N N 3.317 121.943 118.700 -0.123 0.000 2.482 26 N HA -0.042 4.649 4.740 -0.082 0.000 0.260 26 N C 0.840 176.284 175.510 -0.109 0.000 1.236 26 N CA 0.110 53.099 53.050 -0.101 0.000 0.938 26 N CB 0.901 39.336 38.487 -0.086 0.000 1.128 26 N HN 0.086 8.385 8.380 -0.136 0.000 0.448 27 V N 2.291 122.158 119.914 -0.079 0.000 2.282 27 V HA -0.454 3.619 4.120 -0.078 0.000 0.249 27 V C 1.866 177.919 176.094 -0.069 0.000 1.057 27 V CA 3.782 66.040 62.300 -0.069 0.000 1.032 27 V CB -0.643 31.154 31.823 -0.044 0.000 0.645 27 V HN 0.566 8.717 8.190 -0.065 0.000 0.447 28 A N -0.306 122.481 122.820 -0.055 0.000 1.877 28 A HA -0.174 4.142 4.320 -0.007 0.000 0.216 28 A C 2.426 179.965 177.584 -0.075 0.000 1.186 28 A CA 3.191 55.211 52.037 -0.029 0.000 0.620 28 A CB -0.915 18.091 19.000 0.010 0.000 0.822 28 A HN 0.122 8.240 8.150 -0.053 0.000 0.443 29 L N -1.219 119.885 121.223 -0.199 0.000 2.012 29 L HA -0.329 3.670 4.340 -0.569 0.000 0.210 29 L C 2.338 179.026 176.870 -0.303 0.000 1.073 29 L CA 2.636 57.238 54.840 -0.396 0.000 0.748 29 L CB -1.093 40.680 42.059 -0.477 0.000 0.891 29 L HN -0.483 7.646 8.230 -0.168 0.000 0.431 30 R N -1.385 118.965 120.500 -0.250 0.000 2.115 30 R HA -0.521 3.605 4.340 -0.355 0.000 0.239 30 R C 2.551 178.751 176.300 -0.168 0.000 1.133 30 R CA 4.030 59.984 56.100 -0.243 0.000 0.935 30 R CB -0.470 29.725 30.300 -0.176 0.000 0.853 30 R HN 0.071 8.213 8.270 -0.213 0.000 0.433 31 K N -0.807 119.537 120.400 -0.093 0.000 2.009 31 K HA -0.248 4.052 4.320 -0.033 0.000 0.210 31 K C 2.681 179.279 176.600 -0.003 0.000 1.049 31 K CA 2.739 59.003 56.287 -0.037 0.000 0.929 31 K CB -0.368 32.121 32.500 -0.018 0.000 0.714 31 K HN -0.055 8.031 8.250 -0.093 0.108 0.440 32 I N -1.266 119.320 120.570 0.026 0.000 2.202 32 I HA -0.496 3.731 4.170 0.094 0.000 0.242 32 I C 1.692 177.873 176.117 0.107 0.000 1.091 32 I CA 3.792 65.158 61.300 0.110 0.000 1.368 32 I CB -0.165 37.997 38.000 0.269 0.000 1.058 32 I HN -0.145 8.066 8.210 0.002 0.000 0.410 33 A N -0.779 122.054 122.820 0.023 0.000 1.940 33 A HA -0.360 4.067 4.320 0.177 0.000 0.219 33 A C 0.740 178.422 177.584 0.163 0.000 1.176 33 A CA 2.992 55.052 52.037 0.040 0.000 0.631 33 A CB -0.470 18.383 19.000 -0.245 0.000 0.814 33 A HN 0.182 8.287 8.150 -0.076 0.000 0.446 34 N N -3.393 115.342 118.700 0.057 0.000 2.309 34 N HA -0.232 4.735 4.740 0.377 0.000 0.182 34 N C 1.442 177.015 175.510 0.106 0.000 1.018 34 N CA 2.358 55.508 53.050 0.166 0.000 0.876 34 N CB 0.380 38.912 38.487 0.076 0.000 0.972 34 N HN -0.574 7.759 8.380 -0.077 0.000 0.434 35 L N -3.162 118.105 121.223 0.073 0.000 2.109 35 L HA -0.239 4.122 4.340 0.036 0.000 0.207 35 L C 0.769 177.671 176.870 0.053 0.000 1.086 35 L CA 1.783 56.655 54.840 0.053 0.000 0.760 35 L CB 0.350 42.437 42.059 0.045 0.000 0.910 35 L HN -0.716 7.461 8.230 0.066 0.093 0.437 36 L N -1.708 119.566 121.223 0.086 0.000 2.456 36 L HA -0.165 4.206 4.340 0.053 0.000 0.272 36 L C -1.199 175.687 176.870 0.026 0.000 1.189 36 L CA 0.527 55.412 54.840 0.075 0.000 0.846 36 L CB 0.571 42.708 42.059 0.131 0.000 1.111 36 L HN -0.580 7.719 8.230 0.115 0.000 0.475 37 K N 2.444 122.837 120.400 -0.011 0.000 2.459 37 K HA 0.424 4.651 4.320 -0.155 0.000 0.218 37 K C -1.844 174.720 176.600 -0.060 0.000 1.067 37 K CA -3.287 52.950 56.287 -0.083 0.000 1.045 37 K CB -1.285 31.165 32.500 -0.083 0.000 1.623 37 K HN 0.164 8.419 8.250 0.009 0.000 0.509 38 P HA 0.093 4.584 4.420 0.054 -0.039 0.276 38 P C -1.736 175.615 177.300 0.085 0.000 1.261 38 P CA -0.719 62.401 63.100 0.033 0.000 0.800 38 P CB 1.541 33.280 31.700 0.065 0.000 1.066 39 D N -0.503 119.960 120.400 0.106 0.000 2.256 39 D HA 0.453 5.369 4.640 0.202 -0.154 0.240 39 D C -0.797 175.478 176.300 -0.041 0.000 1.062 39 D CA -0.438 53.606 54.000 0.073 0.000 0.832 39 D CB 2.531 43.327 40.800 -0.006 0.000 1.135 39 D HN 0.041 8.460 8.370 0.081 0.000 0.484 40 K N 4.206 124.585 120.400 -0.035 0.000 2.264 40 K HA 0.387 4.783 4.320 -0.231 -0.215 0.277 40 K C -1.269 175.182 176.600 -0.249 0.000 1.067 40 K CA -0.909 55.219 56.287 -0.264 0.000 0.900 40 K CB 1.537 33.634 32.500 -0.672 0.000 1.124 40 K HN 0.880 9.104 8.250 0.132 0.105 0.469 41 E N 8.234 128.256 120.200 -0.296 0.000 2.046 41 E HA 0.509 5.022 4.350 -0.051 -0.192 0.279 41 E C -1.163 175.413 176.600 -0.040 0.000 0.989 41 E CA -1.360 54.948 56.400 -0.153 0.000 0.798 41 E CB 1.737 31.337 29.700 -0.166 0.000 1.086 41 E HN 0.408 8.506 8.360 -0.261 0.105 0.399 42 I N 8.145 128.761 120.570 0.076 0.000 2.315 42 I HA 0.263 4.593 4.170 -0.083 -0.210 0.291 42 I C -0.964 175.198 176.117 0.076 0.000 1.006 42 I CA -0.676 60.638 61.300 0.024 0.000 1.265 42 I CB 0.986 38.985 38.000 -0.001 0.000 1.387 42 I HN 0.780 9.141 8.210 0.252 0.000 0.475 43 V N 9.671 129.571 119.914 -0.023 0.000 2.320 43 V HA 0.104 4.248 4.120 0.039 0.000 0.265 43 V C -1.821 174.231 176.094 -0.069 0.000 1.048 43 V CA -0.826 61.457 62.300 -0.029 0.000 0.865 43 V CB -0.014 31.762 31.823 -0.078 0.000 1.043 43 V HN 0.489 8.624 8.190 -0.093 0.000 0.474 44 Q N 8.367 128.191 119.800 0.040 0.000 2.368 44 Q HA 0.149 4.606 4.340 0.008 -0.113 0.256 44 Q C -1.325 174.722 176.000 0.078 0.000 0.980 44 Q CA -0.908 54.943 55.803 0.080 0.000 0.887 44 Q CB 1.208 30.089 28.738 0.238 0.000 1.221 44 Q HN 0.443 8.771 8.270 0.096 0.000 0.458 45 D N 8.175 128.607 120.400 0.054 0.000 2.517 45 D HA 0.227 4.918 4.640 0.085 0.000 0.301 45 D C -0.039 176.338 176.300 0.128 0.000 1.202 45 D CA -0.584 53.467 54.000 0.086 0.000 0.910 45 D CB 1.488 42.332 40.800 0.074 0.000 1.021 45 D HN 0.737 8.999 8.370 -0.005 0.105 0.499 46 G N 6.382 115.272 108.800 0.151 0.000 2.950 46 G HA2 -0.537 3.517 3.960 0.155 0.000 0.299 46 G HA3 -0.537 3.504 3.960 0.134 0.000 0.299 46 G C 0.213 175.272 174.900 0.264 0.000 1.310 46 G CA 1.506 46.710 45.100 0.172 0.000 0.994 46 G HN 0.437 9.111 8.290 0.160 -0.287 0.575 47 D N 4.588 125.120 120.400 0.221 0.000 2.240 47 D HA -0.096 4.730 4.640 0.311 0.000 0.206 47 D C -0.864 175.544 176.300 0.180 0.000 0.963 47 D CA 1.317 55.455 54.000 0.230 0.000 0.863 47 D CB 0.279 41.188 40.800 0.182 0.000 0.973 47 D HN -0.111 8.361 8.370 0.171 0.000 0.501 48 H N 2.938 122.014 119.070 0.010 0.000 2.944 48 H HA 0.198 4.824 4.556 -0.147 -0.159 0.278 48 H C -1.878 173.345 175.328 -0.175 0.000 1.083 48 H CA -0.377 55.611 56.048 -0.099 0.000 1.479 48 H CB 0.007 29.728 29.762 -0.069 0.000 1.486 48 H HN -0.652 7.755 8.280 0.211 0.000 0.493 49 M N 9.185 128.464 119.600 -0.535 0.000 2.142 49 M HA 0.625 5.061 4.480 -0.417 -0.207 0.299 49 M C -2.297 173.432 176.300 -0.951 0.000 0.960 49 M CA -1.212 53.683 55.300 -0.676 0.000 0.920 49 M CB 3.481 35.744 32.600 -0.562 0.000 1.541 49 M HN 1.016 8.877 8.290 -0.540 0.106 0.429 50 I N 7.073 127.281 120.570 -0.603 0.000 2.337 50 I HA 0.332 4.401 4.170 -0.454 -0.171 0.285 50 I C -1.073 174.893 176.117 -0.253 0.000 1.041 50 I CA -0.927 60.119 61.300 -0.423 0.000 1.199 50 I CB 0.632 38.435 38.000 -0.328 0.000 1.370 50 I HN 0.871 8.796 8.210 -0.476 0.000 0.470 51 I N 9.108 129.574 120.570 -0.173 0.000 2.269 51 I HA 0.094 4.156 4.170 -0.180 0.000 0.293 51 I C -1.120 174.956 176.117 -0.068 0.000 1.106 51 I CA -0.400 60.825 61.300 -0.123 0.000 1.248 51 I CB -0.742 37.202 38.000 -0.093 0.000 1.444 51 I HN 0.930 8.951 8.210 -0.155 0.096 0.497 52 R N 9.110 129.556 120.500 -0.089 0.000 2.308 52 R HA 0.191 4.528 4.340 -0.005 0.000 0.325 52 R C -0.732 175.532 176.300 -0.060 0.000 1.161 52 R CA -1.064 55.007 56.100 -0.048 0.000 1.022 52 R CB -0.510 29.763 30.300 -0.045 0.000 1.091 52 R HN 0.663 8.768 8.270 -0.113 0.097 0.497 53 T N 7.609 122.167 114.554 0.007 0.000 2.739 53 T HA 0.056 4.515 4.350 -0.035 -0.130 0.298 53 T C -1.361 173.385 174.700 0.077 0.000 0.929 53 T CA 0.841 62.955 62.100 0.024 0.000 1.014 53 T CB 0.117 69.016 68.868 0.052 0.000 0.914 53 T HN 0.039 8.314 8.240 0.059 0.000 0.509 54 L N 8.928 130.179 121.223 0.047 0.000 2.276 54 L HA 0.366 4.895 4.340 0.084 -0.139 0.286 54 L C -1.511 175.413 176.870 0.090 0.000 1.024 54 L CA -0.681 54.200 54.840 0.067 0.000 0.826 54 L CB 0.665 42.749 42.059 0.042 0.000 1.211 54 L HN 1.118 9.240 8.230 0.002 0.110 0.422 55 S N 3.292 119.058 115.700 0.110 0.000 2.595 55 S HA 0.354 4.886 4.470 0.103 0.000 0.281 55 S C -0.289 174.379 174.600 0.113 0.000 1.117 55 S CA -2.344 55.929 58.200 0.121 0.000 0.873 55 S CB 2.639 65.934 63.200 0.158 0.000 1.108 55 S HN 0.184 8.878 8.310 0.111 -0.318 0.477 56 T N 4.279 118.889 114.554 0.094 0.000 2.746 56 T HA -0.167 4.192 4.350 0.015 0.000 0.267 56 T C 1.092 175.792 174.700 0.001 0.000 1.039 56 T CA 2.931 65.047 62.100 0.027 0.000 1.142 56 T CB 0.029 68.886 68.868 -0.017 0.000 0.866 56 T HN 0.340 8.639 8.240 0.099 0.000 0.444 57 F N 0.490 120.470 119.950 0.050 0.000 2.060 57 F HA -0.206 4.344 4.527 0.038 0.000 0.295 57 F C 0.230 176.067 175.800 0.062 0.000 1.120 57 F CA 1.838 59.867 58.000 0.048 0.000 1.205 57 F CB 0.669 39.694 39.000 0.043 0.000 0.986 57 F HN -0.273 8.191 8.300 0.272 0.000 0.470 58 R N -2.041 118.630 120.500 0.285 0.000 2.566 58 R HA 0.009 4.451 4.340 0.169 0.000 0.271 58 R C -1.793 174.626 176.300 0.199 0.000 1.071 58 R CA -0.800 55.427 56.100 0.212 0.000 0.915 58 R CB 1.821 32.255 30.300 0.223 0.000 1.228 58 R HN -0.566 7.883 8.270 0.298 0.000 0.449 59 N N 5.216 124.009 118.700 0.155 0.000 2.416 59 N HA -0.122 4.869 4.740 0.154 -0.158 0.265 59 N C -0.647 174.971 175.510 0.181 0.000 1.195 59 N CA 0.173 53.312 53.050 0.148 0.000 0.943 59 N CB -0.556 37.990 38.487 0.098 0.000 1.115 59 N HN 0.193 8.651 8.380 0.130 0.000 0.481 60 Y N 6.863 127.208 120.300 0.075 0.000 2.138 60 Y HA -0.258 4.347 4.550 0.092 0.000 0.286 60 Y C -0.112 175.842 175.900 0.090 0.000 1.115 60 Y CA 2.175 60.327 58.100 0.087 0.000 1.105 60 Y CB 1.914 40.431 38.460 0.095 0.000 1.004 60 Y HN 0.055 8.504 8.280 0.282 0.000 0.494 61 I N -2.763 117.882 120.570 0.125 0.000 7.571 61 I HA -0.372 4.030 4.170 0.065 -0.194 0.126 61 I C -1.064 175.083 176.117 0.050 0.000 1.842 61 I CA 0.449 61.777 61.300 0.047 0.000 2.038 61 I CB -1.575 36.433 38.000 0.014 0.000 3.675 61 I HN -0.398 7.958 8.210 0.243 0.000 0.169 62 M N 7.633 127.336 119.600 0.172 0.000 2.152 62 M HA 0.263 4.969 4.480 0.376 0.000 0.354 62 M C -1.347 175.058 176.300 0.175 0.000 1.173 62 M CA -0.609 54.898 55.300 0.345 0.000 1.110 62 M CB 0.790 33.757 32.600 0.612 0.000 1.366 62 M HN 0.369 8.644 8.290 0.149 0.104 0.415 63 D N 2.993 123.386 120.400 -0.011 0.000 2.359 63 D HA 0.229 4.670 4.640 -0.331 0.000 0.230 63 D C -1.031 175.046 176.300 -0.372 0.000 1.118 63 D CA -0.819 53.056 54.000 -0.207 0.000 0.844 63 D CB 0.288 41.035 40.800 -0.089 0.000 1.059 63 D HN -0.159 8.238 8.370 0.046 0.000 0.493 64 F N -0.861 118.880 119.950 -0.350 0.000 2.693 64 F HA 0.411 4.643 4.527 -0.491 0.000 0.309 64 F C -2.559 173.212 175.800 -0.048 0.000 1.129 64 F CA -1.219 56.518 58.000 -0.438 0.000 0.948 64 F CB 1.759 40.254 39.000 -0.841 0.000 1.315 64 F HN 0.271 8.006 8.300 -0.943 0.000 0.447 65 Q N 1.093 120.972 119.800 0.133 0.000 2.290 65 Q HA 0.325 4.944 4.340 0.141 -0.194 0.259 65 Q C -0.127 176.027 176.000 0.256 0.000 0.941 65 Q CA -1.380 54.519 55.803 0.160 0.000 0.912 65 Q CB 1.737 30.521 28.738 0.077 0.000 1.244 65 Q HN 0.299 8.637 8.270 0.113 0.000 0.441 66 V N 4.368 124.430 119.914 0.248 0.000 2.493 66 V HA -0.587 3.759 4.120 0.189 -0.113 0.292 66 V C 1.205 177.376 176.094 0.129 0.000 1.016 66 V CA 1.874 64.278 62.300 0.174 0.000 1.097 66 V CB -1.852 30.003 31.823 0.054 0.000 0.947 66 V HN 0.615 8.813 8.190 0.205 0.115 0.479 67 G N 8.448 117.299 108.800 0.085 0.000 2.397 67 G HA2 -0.355 3.641 3.960 0.059 0.000 0.211 67 G HA3 -0.355 3.658 3.960 0.088 0.000 0.211 67 G C -0.895 174.047 174.900 0.070 0.000 1.077 67 G CA -0.166 44.980 45.100 0.076 0.000 0.649 67 G HN 0.952 9.269 8.290 0.046 0.000 0.511 68 K N 2.563 123.022 120.400 0.099 0.000 2.118 68 K HA 0.134 4.500 4.320 0.078 0.000 0.264 68 K C -1.062 175.624 176.600 0.142 0.000 1.000 68 K CA -0.399 55.950 56.287 0.105 0.000 0.929 68 K CB 1.006 33.568 32.500 0.104 0.000 1.021 68 K HN -0.076 8.071 8.250 0.125 0.177 0.463 69 E N 2.764 123.040 120.200 0.126 0.000 2.113 69 E HA 0.307 4.934 4.350 0.107 -0.213 0.273 69 E C -0.805 175.905 176.600 0.182 0.000 0.924 69 E CA -1.315 55.153 56.400 0.114 0.000 0.764 69 E CB 1.315 31.034 29.700 0.033 0.000 1.104 69 E HN 0.176 8.595 8.360 0.097 0.000 0.406 70 F N 3.969 123.910 119.950 -0.014 0.000 2.577 70 F HA 0.479 5.014 4.527 0.012 0.000 0.318 70 F C -1.736 174.061 175.800 -0.005 0.000 1.065 70 F CA -2.441 55.564 58.000 0.009 0.000 0.929 70 F CB 3.221 42.253 39.000 0.053 0.000 1.237 70 F HN 0.458 8.778 8.300 0.209 0.105 0.468 71 E N 1.972 122.127 120.200 -0.076 0.000 2.223 71 E HA -0.063 4.313 4.350 -0.202 -0.148 0.282 71 E C -0.023 176.448 176.600 -0.214 0.000 1.046 71 E CA -0.717 55.591 56.400 -0.152 0.000 0.857 71 E CB 0.010 29.688 29.700 -0.036 0.000 1.055 71 E HN 0.301 8.736 8.360 0.125 0.000 0.409 72 E N 5.955 125.994 120.200 -0.268 0.000 2.452 72 E HA 0.056 4.306 4.350 -0.168 0.000 0.293 72 E C -0.679 175.886 176.600 -0.059 0.000 1.535 72 E CA -0.820 55.476 56.400 -0.173 0.000 1.816 72 E CB -0.840 28.765 29.700 -0.159 0.000 1.494 72 E HN 0.058 8.240 8.360 -0.296 0.000 0.464 73 D N -0.212 120.162 120.400 -0.043 0.000 2.551 73 D HA -0.003 4.634 4.640 -0.005 0.000 0.223 73 D C -1.149 175.135 176.300 -0.027 0.000 1.144 73 D CA -0.803 53.187 54.000 -0.017 0.000 1.025 73 D CB -1.743 39.053 40.800 -0.008 0.000 1.085 73 D HN -0.366 7.891 8.370 -0.044 0.087 0.506 74 L N 0.714 121.915 121.223 -0.036 0.000 2.381 74 L HA 0.325 4.612 4.340 -0.089 0.000 0.274 74 L C 0.579 177.491 176.870 0.069 0.000 0.988 74 L CA -1.260 53.516 54.840 -0.106 0.000 0.824 74 L CB 3.159 44.890 42.059 -0.548 0.000 1.263 74 L HN -0.621 7.554 8.230 0.004 0.057 0.410 75 T N 0.448 115.048 114.554 0.078 0.000 4.099 75 T HA -0.036 4.372 4.350 0.096 0.000 0.223 75 T C -0.039 174.763 174.700 0.170 0.000 0.968 75 T CA -0.176 61.990 62.100 0.111 0.000 0.966 75 T CB -1.155 67.758 68.868 0.075 0.000 1.328 75 T HN 0.566 8.823 8.240 0.029 0.000 0.783 76 G N 2.213 111.162 108.800 0.248 0.000 3.128 76 G HA2 0.115 4.144 3.960 0.115 0.000 0.158 76 G HA3 0.115 4.261 3.960 0.309 0.000 0.158 76 G C -0.130 174.813 174.900 0.073 0.000 1.289 76 G CA 0.318 45.539 45.100 0.202 0.000 0.829 76 G HN -0.277 8.117 8.290 0.310 0.082 0.618 77 I N 1.879 122.479 120.570 0.049 0.000 2.188 77 I HA -0.081 4.033 4.170 -0.093 0.000 0.237 77 I C -0.359 175.743 176.117 -0.026 0.000 1.073 77 I CA 1.275 62.524 61.300 -0.084 0.000 1.359 77 I CB 0.260 38.069 38.000 -0.320 0.000 1.083 77 I HN -0.334 7.994 8.210 0.197 0.000 0.412 78 D N -2.546 117.895 120.400 0.068 0.000 2.470 78 D HA 0.059 4.693 4.640 -0.010 0.000 0.233 78 D C -1.675 174.670 176.300 0.076 0.000 1.372 78 D CA -0.534 53.481 54.000 0.026 0.000 0.994 78 D CB 1.951 42.730 40.800 -0.034 0.000 1.377 78 D HN -0.174 8.317 8.370 0.201 0.000 0.586 79 D N 5.770 126.204 120.400 0.056 0.000 2.470 79 D HA -0.067 4.717 4.640 0.075 -0.100 0.226 79 D C -0.958 175.352 176.300 0.018 0.000 1.196 79 D CA 0.264 54.295 54.000 0.051 0.000 0.979 79 D CB -0.750 40.077 40.800 0.045 0.000 1.059 79 D HN 0.139 8.529 8.370 0.033 0.000 0.515 80 R N 1.183 121.689 120.500 0.010 0.000 2.644 80 R HA 0.141 4.474 4.340 -0.010 0.000 0.257 80 R C -1.479 174.805 176.300 -0.027 0.000 1.082 80 R CA -1.030 55.064 56.100 -0.011 0.000 0.927 80 R CB 1.888 32.177 30.300 -0.018 0.000 1.258 80 R HN -0.558 7.727 8.270 0.025 0.000 0.459 81 K N 4.532 124.911 120.400 -0.034 0.000 2.054 81 K HA -0.083 4.199 4.320 -0.064 0.000 0.242 81 K C -0.886 175.670 176.600 -0.074 0.000 1.157 81 K CA 0.355 56.611 56.287 -0.053 0.000 1.079 81 K CB -1.201 31.277 32.500 -0.037 0.000 1.331 81 K HN 0.531 8.765 8.250 -0.026 0.000 0.317 82 C N 1.972 121.211 119.300 -0.101 0.000 2.415 82 C HA -0.062 4.481 4.460 -0.096 -0.141 0.369 82 C C 0.227 175.104 174.990 -0.188 0.000 1.279 82 C CA -0.143 58.801 59.018 -0.123 0.000 1.886 82 C CB 1.308 28.981 27.740 -0.111 0.000 2.468 82 C HN 0.322 8.434 8.230 -0.090 0.064 0.553 83 M N 7.841 127.349 119.600 -0.152 0.000 2.618 83 M HA 0.003 4.492 4.480 -0.168 -0.110 0.322 83 M C -0.762 175.420 176.300 -0.196 0.000 1.471 83 M CA -0.447 54.761 55.300 -0.154 0.000 1.450 83 M CB -1.662 30.886 32.600 -0.086 0.000 1.444 83 M HN 0.840 8.952 8.290 -0.118 0.108 0.471 84 T N 9.602 123.960 114.554 -0.327 0.000 2.733 84 T HA 0.517 4.877 4.350 -0.313 -0.197 0.294 84 T C -0.368 174.206 174.700 -0.209 0.000 0.956 84 T CA 0.206 62.069 62.100 -0.396 0.000 0.987 84 T CB 1.056 69.476 68.868 -0.746 0.000 0.920 84 T HN 1.093 8.955 8.240 -0.431 0.119 0.470 85 T N 10.477 124.915 114.554 -0.194 0.000 2.770 85 T HA 0.424 4.936 4.350 -0.037 -0.184 0.283 85 T C -1.231 173.325 174.700 -0.239 0.000 0.988 85 T CA -0.167 61.855 62.100 -0.129 0.000 0.957 85 T CB 1.429 70.238 68.868 -0.098 0.000 0.930 85 T HN 0.893 8.985 8.240 -0.246 0.000 0.443 86 V N 9.276 129.049 119.914 -0.234 0.000 2.417 86 V HA 0.627 4.630 4.120 -0.472 -0.166 0.291 86 V C -1.480 174.495 176.094 -0.199 0.000 1.024 86 V CA -1.361 60.720 62.300 -0.364 0.000 0.861 86 V CB 1.620 33.066 31.823 -0.628 0.000 0.985 86 V HN 0.209 8.334 8.190 -0.110 0.000 0.436 87 S N 5.081 120.661 115.700 -0.199 0.000 2.599 87 S HA 0.414 4.852 4.470 -0.053 0.000 0.287 87 S C -1.509 173.054 174.600 -0.061 0.000 1.105 87 S CA -1.645 56.503 58.200 -0.087 0.000 0.899 87 S CB 3.109 66.297 63.200 -0.020 0.000 1.100 87 S HN 0.830 8.873 8.310 -0.259 0.111 0.482 88 W N 0.800 122.155 121.300 0.091 0.000 2.342 88 W HA 0.228 5.107 4.660 0.139 -0.135 0.310 88 W C 0.446 177.003 176.519 0.064 0.000 1.128 88 W CA -0.711 56.694 57.345 0.101 0.000 1.322 88 W CB 1.289 30.807 29.460 0.097 0.000 1.251 88 W HN 0.291 8.612 8.180 0.235 0.000 0.439 89 D N 6.916 127.509 120.400 0.322 0.000 2.631 89 D HA 0.078 4.803 4.640 0.142 0.000 0.227 89 D C 0.886 177.283 176.300 0.162 0.000 1.146 89 D CA -1.394 52.717 54.000 0.184 0.000 1.009 89 D CB -0.882 39.992 40.800 0.123 0.000 1.057 89 D HN 0.559 9.168 8.370 0.397 0.000 0.509 90 G N 5.242 114.125 108.800 0.138 0.000 3.729 90 G HA2 -0.585 3.389 3.960 0.023 0.000 0.327 90 G HA3 -0.585 3.395 3.960 0.033 0.000 0.327 90 G C 0.466 175.389 174.900 0.038 0.000 1.293 90 G CA 1.607 46.742 45.100 0.059 0.000 1.011 90 G HN -0.244 8.089 8.290 0.169 0.058 0.673 91 D N 4.775 125.207 120.400 0.054 0.000 2.216 91 D HA 0.030 4.752 4.640 -0.037 -0.104 0.208 91 D C 0.576 177.040 176.300 0.273 0.000 0.960 91 D CA 1.589 55.627 54.000 0.063 0.000 0.861 91 D CB 0.915 41.727 40.800 0.021 0.000 0.985 91 D HN -0.271 8.130 8.370 0.051 0.000 0.493 92 K N -0.980 119.610 120.400 0.318 0.000 2.098 92 K HA 0.262 4.904 4.320 0.537 0.000 0.261 92 K C -1.690 175.223 176.600 0.521 0.000 0.987 92 K CA -0.488 56.057 56.287 0.431 0.000 0.916 92 K CB 2.144 34.789 32.500 0.242 0.000 1.039 92 K HN -0.628 7.755 8.250 0.221 0.000 0.455 93 L N 2.727 124.245 121.223 0.491 0.000 2.259 93 L HA 0.435 4.942 4.340 0.020 -0.154 0.288 93 L C -1.758 175.220 176.870 0.181 0.000 1.051 93 L CA -1.081 53.883 54.840 0.207 0.000 0.824 93 L CB 1.501 43.658 42.059 0.163 0.000 1.206 93 L HN 0.704 9.304 8.230 0.616 0.000 0.429 94 Q N 7.530 127.337 119.800 0.013 0.000 2.303 94 Q HA 0.433 4.886 4.340 -0.028 -0.129 0.257 94 Q C -1.211 174.563 176.000 -0.376 0.000 0.941 94 Q CA -1.226 54.519 55.803 -0.097 0.000 0.931 94 Q CB 1.492 30.207 28.738 -0.037 0.000 1.215 94 Q HN 1.014 9.278 8.270 -0.010 0.000 0.437 95 C N 6.358 125.242 119.300 -0.695 0.000 2.351 95 C HA 0.652 4.855 4.460 -0.740 -0.187 0.326 95 C C -2.265 172.363 174.990 -0.603 0.000 1.272 95 C CA -2.431 56.011 59.018 -0.959 0.000 1.650 95 C CB 2.566 29.007 27.740 -2.164 0.000 2.257 95 C HN 1.157 9.050 8.230 -0.563 0.000 0.505 96 V N 8.652 128.316 119.914 -0.417 0.000 2.409 96 V HA 0.407 4.489 4.120 -0.245 -0.109 0.291 96 V C -2.594 173.344 176.094 -0.260 0.000 1.020 96 V CA -1.699 60.440 62.300 -0.269 0.000 0.848 96 V CB 3.569 35.288 31.823 -0.172 0.000 0.990 96 V HN 0.915 8.860 8.190 -0.409 0.000 0.430 97 Q N 9.928 129.601 119.800 -0.212 0.000 2.456 97 Q HA 0.205 4.401 4.340 -0.241 0.000 0.234 97 Q C -1.245 174.676 176.000 -0.131 0.000 1.061 97 Q CA -1.271 54.420 55.803 -0.186 0.000 0.896 97 Q CB 0.364 29.021 28.738 -0.135 0.000 1.233 97 Q HN 0.554 8.617 8.270 -0.173 0.103 0.506 98 K N 4.560 124.881 120.400 -0.132 0.000 2.316 98 K HA 0.041 4.312 4.320 -0.082 0.000 0.289 98 K C -0.451 176.102 176.600 -0.079 0.000 1.070 98 K CA -0.213 56.018 56.287 -0.094 0.000 0.928 98 K CB 0.160 32.608 32.500 -0.086 0.000 1.039 98 K HN -0.368 7.786 8.250 -0.160 0.000 0.480 99 G N 4.615 113.378 108.800 -0.062 0.000 2.947 99 G HA2 0.264 4.195 3.960 -0.048 0.000 0.115 99 G HA3 0.264 4.192 3.960 -0.054 0.000 0.115 99 G C -0.941 173.934 174.900 -0.042 0.000 1.214 99 G CA 0.926 45.995 45.100 -0.051 0.000 1.324 99 G HN 0.350 8.605 8.290 -0.059 0.000 0.645 100 E N 1.433 121.609 120.200 -0.040 0.000 2.190 100 E HA 0.027 4.359 4.350 -0.031 0.000 0.191 100 E C 0.065 176.644 176.600 -0.034 0.000 0.978 100 E CA 0.512 56.892 56.400 -0.034 0.000 0.839 100 E CB 0.637 30.318 29.700 -0.033 0.000 0.787 100 E HN 0.315 8.650 8.360 -0.042 0.000 0.473 101 K N 0.241 120.618 120.400 -0.038 0.000 2.205 101 K HA 0.078 4.484 4.320 -0.034 -0.107 0.279 101 K C -0.593 175.990 176.600 -0.028 0.000 1.027 101 K CA -0.612 55.653 56.287 -0.036 0.000 0.932 101 K CB 0.871 33.342 32.500 -0.048 0.000 1.032 101 K HN -0.386 7.839 8.250 -0.042 0.000 0.466 102 E N 3.490 123.677 120.200 -0.020 0.000 2.003 102 E HA -0.044 4.296 4.350 -0.016 0.000 0.279 102 E C -0.311 176.288 176.600 -0.002 0.000 1.132 102 E CA 0.158 56.550 56.400 -0.013 0.000 0.888 102 E CB -0.648 29.046 29.700 -0.011 0.000 1.056 102 E HN 0.466 9.195 8.360 -0.023 -0.382 0.399 103 G N 4.639 113.437 108.800 -0.004 0.000 2.248 103 G HA2 -0.487 3.473 3.960 -0.000 0.000 0.252 103 G HA3 -0.487 3.486 3.960 0.022 0.000 0.252 103 G C -0.677 174.238 174.900 0.025 0.000 1.085 103 G CA -0.177 44.929 45.100 0.009 0.000 0.845 103 G HN 0.246 8.528 8.290 -0.014 0.000 0.494 104 R N 1.193 121.696 120.500 0.004 0.000 2.248 104 R HA 0.331 4.925 4.340 0.071 -0.211 0.328 104 R C -0.639 175.658 176.300 -0.005 0.000 1.067 104 R CA -0.324 55.788 56.100 0.020 0.000 0.924 104 R CB 1.184 31.476 30.300 -0.014 0.000 1.013 104 R HN -0.783 7.478 8.270 -0.015 0.000 0.454 105 G N 5.526 114.356 108.800 0.051 0.000 2.325 105 G HA2 0.494 4.338 3.960 -0.193 0.000 0.295 105 G HA3 0.494 4.480 3.960 -0.137 -0.109 0.295 105 G C -3.378 171.570 174.900 0.080 0.000 1.274 105 G CA 0.509 45.569 45.100 -0.068 0.000 0.857 105 G HN 0.663 9.047 8.290 0.156 0.000 0.499 106 W N -4.688 116.609 121.300 -0.006 0.000 3.146 106 W HA 0.836 5.627 4.660 -0.003 -0.133 0.319 106 W C -2.796 173.726 176.519 0.005 0.000 1.258 106 W CA -1.821 55.514 57.345 -0.018 0.000 1.189 106 W CB 2.827 32.246 29.460 -0.067 0.000 1.412 106 W HN 0.827 8.660 8.180 -0.399 0.108 0.567 107 T N 3.006 117.841 114.554 0.469 0.000 2.809 107 T HA 0.581 5.335 4.350 0.397 -0.166 0.284 107 T C -1.703 173.326 174.700 0.548 0.000 0.992 107 T CA -0.465 61.915 62.100 0.466 0.000 0.957 107 T CB 2.045 71.136 68.868 0.371 0.000 0.942 107 T HN 0.829 9.209 8.240 0.414 0.109 0.439 108 Q N 8.653 128.779 119.800 0.543 0.000 2.333 108 Q HA 0.865 5.405 4.340 0.035 -0.178 0.267 108 Q C -2.024 174.343 176.000 0.613 0.000 1.012 108 Q CA -1.705 54.258 55.803 0.266 0.000 0.824 108 Q CB 4.056 32.679 28.738 -0.191 0.000 1.290 108 Q HN 0.836 9.354 8.270 0.590 0.107 0.449 109 W N 4.166 125.633 121.300 0.278 0.000 3.018 109 W HA 0.480 5.417 4.660 0.462 0.000 0.352 109 W C -3.062 173.614 176.519 0.261 0.000 1.230 109 W CA -1.076 56.464 57.345 0.326 0.000 1.162 109 W CB 1.994 31.568 29.460 0.189 0.000 1.483 109 W HN 0.865 9.011 8.180 -0.057 0.000 0.584 110 I N -0.183 120.589 120.570 0.336 0.000 2.433 110 I HA 0.525 4.944 4.170 0.114 -0.180 0.292 110 I C -0.661 175.621 176.117 0.274 0.000 1.001 110 I CA -0.816 60.607 61.300 0.206 0.000 1.119 110 I CB 2.641 40.752 38.000 0.186 0.000 1.289 110 I HN 0.028 8.519 8.210 0.469 0.000 0.438 111 E N 7.181 127.513 120.200 0.219 0.000 2.173 111 E HA 0.202 4.655 4.350 0.172 0.000 0.249 111 E C 0.347 177.061 176.600 0.190 0.000 0.923 111 E CA -1.376 55.128 56.400 0.173 0.000 0.754 111 E CB 0.127 29.843 29.700 0.025 0.000 1.177 111 E HN 0.804 9.203 8.360 0.249 0.111 0.430 112 G N 7.914 116.813 108.800 0.165 0.000 2.815 112 G HA2 -0.501 3.526 3.960 0.113 0.000 0.326 112 G HA3 -0.501 3.529 3.960 0.118 0.000 0.326 112 G C -0.311 174.695 174.900 0.177 0.000 1.191 112 G CA 1.899 47.084 45.100 0.142 0.000 0.965 112 G HN 0.506 8.889 8.290 0.155 0.000 0.564 113 D N 4.986 125.485 120.400 0.166 0.000 2.349 113 D HA -0.011 4.708 4.640 0.130 0.000 0.224 113 D C -0.784 175.724 176.300 0.347 0.000 1.029 113 D CA 0.138 54.244 54.000 0.176 0.000 0.879 113 D CB 0.028 40.883 40.800 0.090 0.000 0.906 113 D HN 0.107 8.566 8.370 0.148 0.000 0.528 114 E N -1.459 118.979 120.200 0.396 0.000 2.199 114 E HA 0.556 5.309 4.350 0.445 -0.137 0.269 114 E C -2.220 174.570 176.600 0.317 0.000 0.899 114 E CA -1.472 55.164 56.400 0.392 0.000 0.772 114 E CB 3.969 33.842 29.700 0.288 0.000 1.155 114 E HN -0.321 8.062 8.360 0.314 0.165 0.408 115 L N 5.115 126.373 121.223 0.058 0.000 2.265 115 L HA 0.481 4.775 4.340 -0.337 -0.157 0.288 115 L C -1.779 174.867 176.870 -0.374 0.000 1.058 115 L CA -0.929 53.677 54.840 -0.391 0.000 0.809 115 L CB 1.683 43.081 42.059 -1.103 0.000 1.179 115 L HN 0.551 8.775 8.230 0.198 0.125 0.429 116 H N 8.010 126.692 119.070 -0.648 0.000 2.504 116 H HA 0.441 4.672 4.556 -0.541 0.000 0.322 116 H C -1.595 173.159 175.328 -0.956 0.000 1.055 116 H CA -0.497 55.010 56.048 -0.902 0.000 1.231 116 H CB 1.720 30.602 29.762 -1.468 0.000 1.417 116 H HN 1.047 8.952 8.280 -0.450 0.106 0.472 117 L N 5.804 126.715 121.223 -0.519 0.000 2.349 117 L HA 0.703 5.018 4.340 -0.316 -0.165 0.278 117 L C -2.297 174.447 176.870 -0.210 0.000 0.996 117 L CA -1.032 53.586 54.840 -0.369 0.000 0.825 117 L CB 3.634 45.438 42.059 -0.425 0.000 1.243 117 L HN 0.702 8.672 8.230 -0.433 0.000 0.412 118 E N 7.718 127.915 120.200 -0.006 0.000 2.113 118 E HA 0.688 5.217 4.350 -0.025 -0.194 0.273 118 E C -1.079 175.558 176.600 0.061 0.000 0.924 118 E CA -1.474 54.964 56.400 0.063 0.000 0.764 118 E CB 1.912 31.751 29.700 0.232 0.000 1.104 118 E HN 0.788 9.209 8.360 0.101 0.000 0.406 119 M N 5.066 124.607 119.600 -0.098 0.000 2.227 119 M HA 0.466 5.165 4.480 0.147 -0.131 0.335 119 M C -1.101 175.178 176.300 -0.036 0.000 1.053 119 M CA -0.558 54.670 55.300 -0.119 0.000 0.973 119 M CB 2.516 34.790 32.600 -0.543 0.000 1.623 119 M HN 0.899 9.078 8.290 -0.184 0.000 0.434 120 R N 2.292 122.919 120.500 0.212 0.000 2.589 120 R HA 0.910 5.634 4.340 0.270 -0.222 0.293 120 R C -1.531 174.990 176.300 0.368 0.000 0.963 120 R CA -1.962 54.299 56.100 0.270 0.000 0.905 120 R CB 3.424 33.814 30.300 0.150 0.000 1.144 120 R HN 0.982 9.284 8.270 0.246 0.115 0.459 121 A N 1.271 124.254 122.820 0.272 0.000 2.513 121 A HA 0.254 4.740 4.320 0.066 -0.127 0.296 121 A C -1.677 175.925 177.584 0.031 0.000 1.052 121 A CA -0.144 51.940 52.037 0.079 0.000 0.714 121 A CB 2.584 21.518 19.000 -0.110 0.000 1.279 121 A HN 0.534 8.856 8.150 0.287 0.000 0.397 122 E N -0.024 120.180 120.200 0.007 0.000 2.476 122 E HA -0.517 3.920 4.350 -0.003 -0.089 0.251 122 E C 0.441 177.054 176.600 0.022 0.000 1.130 122 E CA 0.951 57.353 56.400 0.002 0.000 0.736 122 E CB -2.766 26.923 29.700 -0.019 0.000 1.298 122 E HN 0.604 8.967 8.360 0.006 0.000 0.400 123 G N -4.444 104.377 108.800 0.036 0.000 2.377 123 G HA2 -0.538 3.449 3.960 0.045 0.000 0.250 123 G HA3 -0.538 3.444 3.960 0.036 0.000 0.250 123 G C -0.293 174.651 174.900 0.073 0.000 1.039 123 G CA 0.842 45.970 45.100 0.047 0.000 0.625 123 G HN 0.121 8.432 8.290 0.036 0.000 0.526 124 V N 3.762 123.731 119.914 0.093 0.000 2.455 124 V HA 0.082 4.257 4.120 0.092 0.000 0.273 124 V C -0.682 175.525 176.094 0.188 0.000 1.045 124 V CA 0.432 62.804 62.300 0.121 0.000 0.976 124 V CB -0.268 31.621 31.823 0.109 0.000 0.993 124 V HN -0.301 7.743 8.190 0.078 0.193 0.475 125 T N 9.544 124.180 114.554 0.137 0.000 2.749 125 T HA 0.359 4.972 4.350 0.122 -0.190 0.287 125 T C -0.750 173.994 174.700 0.072 0.000 0.970 125 T CA -0.232 61.933 62.100 0.108 0.000 0.980 125 T CB 0.102 69.021 68.868 0.084 0.000 0.924 125 T HN 0.004 8.309 8.240 0.108 0.000 0.456 126 C N 7.138 126.423 119.300 -0.024 0.000 2.452 126 C HA 0.082 4.545 4.460 0.005 0.000 0.379 126 C C -1.539 173.379 174.990 -0.121 0.000 1.275 126 C CA -1.297 57.664 59.018 -0.094 0.000 2.056 126 C CB 1.626 29.199 27.740 -0.277 0.000 2.506 126 C HN 1.069 9.135 8.230 -0.095 0.107 0.560 127 K N 6.754 127.102 120.400 -0.085 0.000 2.235 127 K HA 0.468 4.877 4.320 -0.101 -0.150 0.266 127 K C -1.536 174.954 176.600 -0.184 0.000 0.980 127 K CA -0.832 55.395 56.287 -0.099 0.000 0.849 127 K CB 1.731 34.218 32.500 -0.022 0.000 1.098 127 K HN 0.432 8.649 8.250 -0.056 0.000 0.445 128 Q N 4.705 124.356 119.800 -0.248 0.000 2.330 128 Q HA 0.841 5.188 4.340 -0.329 -0.204 0.269 128 Q C -1.612 174.208 176.000 -0.299 0.000 1.022 128 Q CA -1.434 54.182 55.803 -0.311 0.000 0.796 128 Q CB 3.834 32.362 28.738 -0.351 0.000 1.271 128 Q HN 0.866 8.995 8.270 -0.234 0.000 0.450 129 V N 3.257 122.952 119.914 -0.366 0.000 2.435 129 V HA 0.464 4.373 4.120 -0.559 -0.124 0.290 129 V C -1.447 174.447 176.094 -0.332 0.000 1.030 129 V CA -1.181 60.862 62.300 -0.427 0.000 0.881 129 V CB 1.323 32.876 31.823 -0.449 0.000 0.983 129 V HN -0.048 7.916 8.190 -0.378 0.000 0.445 130 F N 6.729 126.485 119.950 -0.324 0.000 2.561 130 F HA 0.730 5.357 4.527 -0.095 -0.157 0.321 130 F C -0.924 174.903 175.800 0.045 0.000 1.065 130 F CA -1.501 56.422 58.000 -0.128 0.000 0.934 130 F CB 4.793 43.694 39.000 -0.164 0.000 1.215 130 F HN 1.071 9.311 8.300 -0.100 0.000 0.471 131 K N 1.575 122.179 120.400 0.341 0.000 2.324 131 K HA 0.519 5.159 4.320 0.333 -0.121 0.253 131 K C -1.480 175.318 176.600 0.329 0.000 0.932 131 K CA -2.255 54.215 56.287 0.305 0.000 0.799 131 K CB 4.023 36.608 32.500 0.142 0.000 1.154 131 K HN 1.058 9.376 8.250 0.290 0.106 0.425 132 K N 7.834 128.321 120.400 0.146 0.000 2.383 132 K HA -0.140 3.837 4.320 -0.573 0.000 0.286 132 K C 0.072 176.571 176.600 -0.168 0.000 1.051 132 K CA 1.328 57.402 56.287 -0.355 0.000 0.974 132 K CB 0.009 32.039 32.500 -0.783 0.000 0.968 132 K HN 0.401 8.780 8.250 0.215 0.000 0.475 133 V N 2.386 122.240 119.914 -0.100 0.000 2.788 133 V HA 0.200 4.302 4.120 -0.029 0.000 0.241 133 V C -0.131 175.949 176.094 -0.023 0.000 1.083 133 V CA 0.272 62.563 62.300 -0.015 0.000 1.103 133 V CB 1.388 33.255 31.823 0.072 0.000 0.800 133 V HN 0.860 8.981 8.190 -0.114 0.000 0.476 134 H N 0.000 118.992 119.070 -0.131 0.000 2.539 134 H HA 0.000 4.486 4.556 -0.117 0.000 0.296 134 H CA 0.000 55.969 56.048 -0.131 0.000 1.023 134 H CB 0.000 29.715 29.762 -0.078 0.000 1.292 134 H HN 0.000 8.290 8.280 0.017 0.000 0.496