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 2ju7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNFSGKYQVQ SQENFEPFMK AMGLPEDLIQ KGKDIKGVSE IVHEGKKVKL DATA SEQUENCE TITYGSKVIH NEFTLGEECE LETMTGEKVK AVVKMEGDNK MVTTFKGIKS DATA SEQUENCE VTEFNGDTIT NTMTLGDIVY KRVSKRI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.575 4.480 0.158 0.000 0.227 1 M C 0.000 176.530 176.300 0.384 0.000 1.140 1 M CA 0.000 55.429 55.300 0.215 0.000 0.988 1 M CB 0.000 32.684 32.600 0.140 0.000 1.302 2 N N 1.219 120.122 118.700 0.338 0.000 2.444 2 N HA 0.096 5.075 4.740 0.397 0.000 0.271 2 N C -0.994 174.843 175.510 0.543 0.000 1.069 2 N CA -0.712 52.572 53.050 0.391 0.000 0.965 2 N CB 1.038 39.694 38.487 0.281 0.000 1.092 2 N HN -0.020 8.501 8.380 0.234 0.000 0.476 3 F N -2.625 117.407 119.950 0.138 0.000 1.705 3 F HA 0.408 5.124 4.527 -0.257 -0.343 0.276 3 F C -2.375 173.513 175.800 0.148 0.000 1.197 3 F CA -0.266 57.747 58.000 0.021 0.000 1.299 3 F CB 1.045 40.157 39.000 0.186 0.000 1.873 3 F HN -0.490 8.003 8.300 0.321 0.000 0.260 4 S N -1.394 113.881 115.700 -0.708 0.000 2.720 4 S HA 0.166 4.572 4.470 -0.107 0.000 0.287 4 S C -1.812 172.539 174.600 -0.415 0.000 1.168 4 S CA -0.685 57.249 58.200 -0.443 0.000 0.832 4 S CB 2.489 65.453 63.200 -0.393 0.000 1.166 4 S HN -0.801 6.383 8.310 -1.876 0.000 0.493 5 G N -2.252 106.433 108.800 -0.191 0.000 2.331 5 G HA2 -0.224 3.609 3.960 -0.213 0.000 0.402 5 G HA3 -0.224 3.530 3.960 -0.344 0.000 0.402 5 G C -3.139 171.671 174.900 -0.149 0.000 1.275 5 G CA -0.469 44.496 45.100 -0.224 0.000 1.003 5 G HN 0.225 8.312 8.290 -0.118 0.132 0.500 6 K N 0.244 120.467 120.400 -0.294 0.000 2.234 6 K HA 0.787 5.325 4.320 -0.055 -0.251 0.277 6 K C -1.030 175.339 176.600 -0.384 0.000 1.038 6 K CA -0.468 55.697 56.287 -0.204 0.000 0.888 6 K CB 0.880 33.288 32.500 -0.154 0.000 1.091 6 K HN 0.004 8.047 8.250 -0.344 0.000 0.467 7 Y N 3.048 123.261 120.300 -0.146 0.000 2.331 7 Y HA 0.232 4.778 4.550 -0.126 -0.071 0.334 7 Y C -0.975 174.866 175.900 -0.097 0.000 0.960 7 Y CA -1.240 56.775 58.100 -0.143 0.000 1.130 7 Y CB 2.223 40.552 38.460 -0.219 0.000 1.164 7 Y HN 1.062 9.328 8.280 0.160 0.110 0.458 8 Q N 2.598 122.421 119.800 0.038 0.000 2.243 8 Q HA 0.261 4.608 4.340 0.011 0.000 0.252 8 Q C -1.364 174.646 176.000 0.017 0.000 0.909 8 Q CA -1.224 54.585 55.803 0.010 0.000 0.922 8 Q CB 2.695 31.421 28.738 -0.021 0.000 1.215 8 Q HN 1.189 9.354 8.270 0.019 0.116 0.427 9 V N 6.339 126.260 119.914 0.012 0.000 2.521 9 V HA -0.227 3.900 4.120 0.012 0.000 0.286 9 V C 0.480 176.564 176.094 -0.016 0.000 1.034 9 V CA 1.562 63.865 62.300 0.006 0.000 1.045 9 V CB -0.362 31.471 31.823 0.017 0.000 0.974 9 V HN 0.498 8.588 8.190 0.011 0.106 0.480 10 Q N 8.363 128.151 119.800 -0.021 0.000 2.548 10 Q HA 0.256 4.574 4.340 -0.036 0.000 0.230 10 Q C -0.471 175.499 176.000 -0.050 0.000 0.899 10 Q CA 0.657 56.440 55.803 -0.033 0.000 0.936 10 Q CB 1.959 30.684 28.738 -0.022 0.000 1.114 10 Q HN 0.675 8.936 8.270 -0.015 0.000 0.606 11 S N -2.676 112.996 115.700 -0.047 0.000 2.552 11 S HA 0.311 4.721 4.470 -0.100 0.000 0.272 11 S C -2.433 172.143 174.600 -0.039 0.000 1.150 11 S CA -0.112 58.054 58.200 -0.057 0.000 0.849 11 S CB 3.335 66.516 63.200 -0.031 0.000 1.113 11 S HN -0.678 7.611 8.310 -0.035 0.000 0.458 12 Q N 0.328 120.129 119.800 0.002 0.000 2.462 12 Q HA 0.785 5.274 4.340 -0.094 -0.206 0.285 12 Q C -1.518 174.668 176.000 0.310 0.000 1.035 12 Q CA -1.828 54.015 55.803 0.067 0.000 0.799 12 Q CB 3.721 32.582 28.738 0.204 0.000 1.452 12 Q HN 0.567 8.813 8.270 -0.040 0.000 0.404 13 E N 0.975 121.271 120.200 0.160 0.000 2.231 13 E HA 0.167 4.665 4.350 0.246 0.000 0.277 13 E C -0.323 176.461 176.600 0.307 0.000 0.999 13 E CA -1.335 55.189 56.400 0.206 0.000 0.827 13 E CB 1.110 30.847 29.700 0.061 0.000 1.101 13 E HN 0.528 8.689 8.360 -0.130 0.121 0.393 14 N N -0.163 118.566 118.700 0.047 0.000 2.776 14 N HA -0.309 4.340 4.740 -0.151 0.000 0.250 14 N C 0.156 175.713 175.510 0.078 0.000 1.112 14 N CA 1.298 54.361 53.050 0.022 0.000 0.733 14 N CB -0.941 37.676 38.487 0.218 0.000 1.097 14 N HN 0.632 8.933 8.380 -0.132 0.000 0.558 15 F N -6.915 113.146 119.950 0.184 0.000 2.664 15 F HA -0.207 4.338 4.527 0.030 0.000 0.297 15 F C -0.411 175.451 175.800 0.104 0.000 1.164 15 F CA 1.374 59.438 58.000 0.106 0.000 1.472 15 F CB -0.776 38.279 39.000 0.092 0.000 1.108 15 F HN 0.244 8.341 8.300 -0.282 0.035 0.596 16 E N -0.997 119.137 120.200 -0.109 0.000 2.378 16 E HA 0.174 4.568 4.350 0.072 0.000 0.200 16 E C -0.710 175.900 176.600 0.016 0.000 0.882 16 E CA 1.545 57.924 56.400 -0.035 0.000 1.061 16 E CB -1.404 28.203 29.700 -0.155 0.000 1.049 16 E HN -0.061 7.997 8.360 -0.291 0.127 0.494 17 P HA -0.203 4.217 4.420 0.001 0.000 0.215 17 P C 1.059 178.401 177.300 0.070 0.000 1.153 17 P CA 3.077 66.191 63.100 0.023 0.000 0.853 17 P CB -0.097 31.614 31.700 0.019 0.000 0.788 18 F N -1.018 118.911 119.950 -0.035 0.000 2.102 18 F HA -0.334 4.166 4.527 -0.045 0.000 0.298 18 F C 1.181 176.955 175.800 -0.043 0.000 1.105 18 F CA 3.883 61.852 58.000 -0.051 0.000 1.239 18 F CB 0.072 39.008 39.000 -0.105 0.000 0.991 18 F HN -0.113 8.326 8.300 0.240 0.006 0.474 19 M N -2.378 117.418 119.600 0.327 0.000 2.117 19 M HA -0.433 4.197 4.480 0.249 0.000 0.262 19 M C 2.110 178.459 176.300 0.081 0.000 1.065 19 M CA 2.063 57.484 55.300 0.201 0.000 1.114 19 M CB -1.010 31.683 32.600 0.154 0.000 1.361 19 M HN -0.096 8.384 8.290 0.317 0.000 0.408 20 K N -0.897 119.536 120.400 0.055 0.000 2.097 20 K HA -0.070 4.511 4.320 0.023 -0.248 0.206 20 K C 1.909 178.503 176.600 -0.010 0.000 1.049 20 K CA 2.567 58.865 56.287 0.018 0.000 0.933 20 K CB -0.323 32.184 32.500 0.010 0.000 0.717 20 K HN 0.349 8.445 8.250 0.072 0.196 0.442 21 A N -1.809 120.987 122.820 -0.039 0.000 1.929 21 A HA -0.109 4.177 4.320 -0.055 0.000 0.216 21 A C 1.932 179.467 177.584 -0.082 0.000 1.176 21 A CA 2.273 54.265 52.037 -0.075 0.000 0.628 21 A CB 0.045 18.972 19.000 -0.123 0.000 0.816 21 A HN 0.042 8.162 8.150 -0.034 0.010 0.444 22 M N -5.652 113.895 119.600 -0.089 0.000 2.388 22 M HA -0.055 4.374 4.480 -0.086 0.000 0.265 22 M C 1.231 177.519 176.300 -0.019 0.000 1.088 22 M CA 1.341 56.598 55.300 -0.072 0.000 1.134 22 M CB 0.926 33.475 32.600 -0.084 0.000 1.384 22 M HN -0.645 7.501 8.290 -0.078 0.097 0.447 23 G N -2.995 105.804 108.800 -0.002 0.000 3.758 23 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.206 23 G HA3 -0.137 3.828 3.960 0.007 0.000 0.206 23 G C -1.778 173.131 174.900 0.015 0.000 0.946 23 G CA -0.007 45.096 45.100 0.006 0.000 0.885 23 G HN 0.067 8.358 8.290 0.002 0.000 0.392 24 L N 4.212 125.452 121.223 0.029 0.000 2.319 24 L HA 0.438 4.794 4.340 0.027 0.000 0.280 24 L C -2.045 174.847 176.870 0.037 0.000 1.099 24 L CA -2.885 51.976 54.840 0.035 0.000 0.828 24 L CB 0.859 42.946 42.059 0.047 0.000 1.150 24 L HN -0.518 7.734 8.230 0.038 0.000 0.442 25 P HA 0.187 4.621 4.420 0.022 0.000 0.275 25 P C 0.668 177.991 177.300 0.038 0.000 1.228 25 P CA -0.749 62.368 63.100 0.028 0.000 0.786 25 P CB 1.520 33.234 31.700 0.023 0.000 0.927 26 E N 2.109 122.328 120.200 0.032 0.000 2.114 26 E HA -0.548 3.829 4.350 0.046 0.000 0.199 26 E C 1.820 178.448 176.600 0.046 0.000 1.008 26 E CA 4.641 61.063 56.400 0.037 0.000 0.810 26 E CB -0.179 29.532 29.700 0.019 0.000 0.739 26 E HN 0.572 8.946 8.360 0.023 0.000 0.456 27 D N -2.046 118.377 120.400 0.038 0.000 2.144 27 D HA -0.218 4.448 4.640 0.042 0.000 0.199 27 D C 1.880 178.210 176.300 0.049 0.000 0.984 27 D CA 3.023 57.047 54.000 0.040 0.000 0.834 27 D CB -0.375 40.443 40.800 0.030 0.000 0.955 27 D HN 0.169 8.551 8.370 0.030 0.006 0.465 28 L N -1.545 119.707 121.223 0.049 0.000 2.141 28 L HA -0.302 4.069 4.340 0.052 0.000 0.209 28 L C 2.195 179.111 176.870 0.077 0.000 1.094 28 L CA 2.529 57.403 54.840 0.056 0.000 0.763 28 L CB 0.050 42.138 42.059 0.048 0.000 0.908 28 L HN -0.613 7.556 8.230 0.043 0.088 0.437 29 I N -1.278 119.345 120.570 0.087 0.000 2.179 29 I HA -0.564 3.688 4.170 0.137 0.000 0.242 29 I C 2.485 178.685 176.117 0.138 0.000 1.088 29 I CA 3.729 65.104 61.300 0.125 0.000 1.357 29 I CB -0.491 37.589 38.000 0.133 0.000 1.051 29 I HN 0.240 8.315 8.210 0.074 0.179 0.409 30 Q N -0.131 119.735 119.800 0.109 0.000 2.077 30 Q HA -0.321 4.100 4.340 0.134 0.000 0.206 30 Q C 2.844 178.900 176.000 0.094 0.000 0.989 30 Q CA 2.732 58.599 55.803 0.106 0.000 0.853 30 Q CB -0.897 27.884 28.738 0.072 0.000 0.907 30 Q HN 0.595 8.713 8.270 0.087 0.204 0.418 31 K N -1.421 119.025 120.400 0.076 0.000 2.147 31 K HA -0.174 4.176 4.320 0.051 0.000 0.205 31 K C 1.017 177.655 176.600 0.063 0.000 1.049 31 K CA 1.618 57.941 56.287 0.060 0.000 0.936 31 K CB -0.007 32.524 32.500 0.051 0.000 0.722 31 K HN -0.540 7.753 8.250 0.073 0.000 0.446 32 G N -2.708 106.145 108.800 0.087 0.000 4.803 32 G HA2 0.414 4.407 3.960 0.055 0.000 0.266 32 G HA3 0.414 4.442 3.960 0.113 0.000 0.266 32 G C -1.092 173.879 174.900 0.119 0.000 1.111 32 G CA -0.463 44.692 45.100 0.092 0.000 0.874 32 G HN -0.219 7.972 8.290 0.102 0.160 0.555 33 K N -1.306 119.168 120.400 0.123 0.000 2.076 33 K HA -0.120 4.364 4.320 0.276 0.001 0.204 33 K C -0.163 176.404 176.600 -0.054 0.000 1.051 33 K CA 1.912 58.323 56.287 0.207 0.000 0.949 33 K CB 0.333 33.070 32.500 0.394 0.000 0.726 33 K HN -0.877 7.437 8.250 0.107 0.000 0.443 34 D N -0.600 119.699 120.400 -0.169 0.000 2.970 34 D HA 0.173 4.425 4.640 -0.646 0.000 0.282 34 D C -1.855 174.323 176.300 -0.202 0.000 1.291 34 D CA -1.592 52.188 54.000 -0.367 0.000 0.967 34 D CB -0.912 39.686 40.800 -0.336 0.000 1.017 34 D HN -0.068 8.265 8.370 -0.061 0.000 0.512 35 I N 1.419 121.905 120.570 -0.139 0.000 2.441 35 I HA -0.092 3.983 4.170 -0.159 0.000 0.287 35 I C -0.270 175.771 176.117 -0.127 0.000 1.049 35 I CA -0.417 60.797 61.300 -0.143 0.000 1.381 35 I CB -0.047 37.840 38.000 -0.189 0.000 1.409 35 I HN -0.755 7.334 8.210 -0.100 0.062 0.523 36 K N 5.996 126.316 120.400 -0.132 0.000 2.237 36 K HA 0.040 4.312 4.320 -0.081 0.000 0.270 36 K C -0.560 175.989 176.600 -0.083 0.000 1.015 36 K CA -1.181 55.049 56.287 -0.096 0.000 0.949 36 K CB 0.776 33.224 32.500 -0.087 0.000 0.976 36 K HN 0.224 8.387 8.250 -0.145 0.000 0.472 37 G N -2.092 106.684 108.800 -0.039 0.000 2.695 37 G HA2 0.556 4.529 3.960 -0.031 0.000 0.290 37 G HA3 0.556 4.595 3.960 0.025 -0.064 0.290 37 G C -2.707 172.192 174.900 -0.002 0.000 1.410 37 G CA -0.474 44.620 45.100 -0.011 0.000 0.844 37 G HN -0.342 7.928 8.290 -0.033 0.000 0.478 38 V N -1.856 118.063 119.914 0.008 0.000 2.735 38 V HA 0.259 4.382 4.120 0.006 0.000 0.310 38 V C -1.987 174.123 176.094 0.026 0.000 1.061 38 V CA -2.265 60.039 62.300 0.007 0.000 0.913 38 V CB 3.619 35.435 31.823 -0.011 0.000 1.005 38 V HN -0.392 7.808 8.190 0.016 0.000 0.428 39 S N 4.017 119.738 115.700 0.035 0.000 2.473 39 S HA 0.957 5.689 4.470 0.049 -0.233 0.307 39 S C -1.084 173.544 174.600 0.047 0.000 1.094 39 S CA -2.556 55.674 58.200 0.050 0.000 1.070 39 S CB 2.163 65.400 63.200 0.061 0.000 1.019 39 S HN 0.558 8.790 8.310 0.033 0.098 0.480 40 E N 8.367 128.587 120.200 0.033 0.000 2.218 40 E HA 0.555 5.101 4.350 0.012 -0.188 0.263 40 E C -1.033 175.576 176.600 0.015 0.000 0.879 40 E CA -1.138 55.270 56.400 0.013 0.000 0.762 40 E CB 2.870 32.564 29.700 -0.009 0.000 1.166 40 E HN 0.969 9.216 8.360 0.035 0.134 0.415 41 I N 4.935 125.513 120.570 0.015 0.000 2.474 41 I HA 0.838 5.264 4.170 0.002 -0.255 0.294 41 I C -0.873 175.235 176.117 -0.015 0.000 1.005 41 I CA -1.467 59.838 61.300 0.010 0.000 1.113 41 I CB 3.643 41.666 38.000 0.037 0.000 1.289 41 I HN 1.046 9.137 8.210 0.020 0.131 0.436 42 V N 7.585 127.498 119.914 -0.003 0.000 2.347 42 V HA 0.257 4.373 4.120 -0.007 0.000 0.280 42 V C -1.996 174.157 176.094 0.098 0.000 1.021 42 V CA -1.291 61.019 62.300 0.016 0.000 0.847 42 V CB 1.449 33.273 31.823 0.002 0.000 0.990 42 V HN 0.964 9.022 8.190 -0.015 0.124 0.444 43 H N 9.061 128.154 119.070 0.038 0.000 2.640 43 H HA 0.128 4.732 4.556 0.080 0.000 0.297 43 H C -1.070 174.339 175.328 0.135 0.000 1.073 43 H CA -1.220 54.902 56.048 0.123 0.000 1.305 43 H CB 0.499 30.419 29.762 0.263 0.000 1.404 43 H HN 0.516 8.899 8.280 0.170 0.000 0.459 44 E N 6.240 126.346 120.200 -0.157 0.000 2.293 44 E HA 0.135 4.358 4.350 -0.212 0.000 0.270 44 E C -0.781 175.674 176.600 -0.242 0.000 0.879 44 E CA -1.885 54.399 56.400 -0.194 0.000 0.756 44 E CB 2.791 32.451 29.700 -0.067 0.000 1.208 44 E HN -0.169 8.169 8.360 -0.038 0.000 0.428 45 G N 0.873 109.545 108.800 -0.214 0.000 2.113 45 G HA2 -0.264 3.600 3.960 -0.159 0.000 0.263 45 G HA3 -0.264 3.645 3.960 -0.085 0.000 0.263 45 G C 0.236 175.107 174.900 -0.049 0.000 0.954 45 G CA 1.274 46.297 45.100 -0.129 0.000 0.996 45 G HN 0.555 8.735 8.290 -0.183 0.000 0.381 46 K N -0.608 119.793 120.400 0.002 0.000 4.018 46 K HA -0.530 3.839 4.320 0.081 0.000 0.416 46 K C -0.859 175.786 176.600 0.075 0.000 0.464 46 K CA 2.930 59.249 56.287 0.053 0.000 1.816 46 K CB -1.558 30.964 32.500 0.037 0.000 0.928 46 K HN 0.525 8.782 8.250 0.011 0.000 0.497 47 K N 1.624 122.040 120.400 0.026 0.000 2.268 47 K HA 0.350 4.868 4.320 0.038 -0.175 0.276 47 K C -0.839 175.746 176.600 -0.024 0.000 1.080 47 K CA -0.809 55.482 56.287 0.007 0.000 0.910 47 K CB 0.599 33.089 32.500 -0.016 0.000 1.163 47 K HN -0.437 7.682 8.250 -0.008 0.126 0.465 48 V N 6.786 126.645 119.914 -0.093 0.000 2.394 48 V HA 0.391 4.666 4.120 -0.006 -0.158 0.282 48 V C -1.218 174.605 176.094 -0.452 0.000 1.031 48 V CA -1.083 61.109 62.300 -0.179 0.000 0.881 48 V CB 2.081 33.836 31.823 -0.113 0.000 0.982 48 V HN 0.965 9.106 8.190 -0.083 0.000 0.451 49 K N 7.520 127.776 120.400 -0.241 0.000 2.235 49 K HA 0.354 4.476 4.320 -0.329 0.000 0.266 49 K C -2.036 174.470 176.600 -0.157 0.000 0.980 49 K CA -1.356 54.795 56.287 -0.226 0.000 0.849 49 K CB 1.841 34.276 32.500 -0.108 0.000 1.098 49 K HN 0.652 8.838 8.250 -0.107 0.000 0.445 50 L N 6.491 127.618 121.223 -0.160 0.000 2.349 50 L HA 0.503 4.948 4.340 -0.008 -0.110 0.278 50 L C -1.911 174.974 176.870 0.026 0.000 0.996 50 L CA -1.460 53.359 54.840 -0.035 0.000 0.825 50 L CB 3.680 45.749 42.059 0.017 0.000 1.243 50 L HN 0.258 8.253 8.230 -0.221 0.102 0.412 51 T N 8.540 123.118 114.554 0.040 0.000 2.758 51 T HA 0.282 4.686 4.350 0.091 0.000 0.285 51 T C -1.535 173.202 174.700 0.063 0.000 0.981 51 T CA 0.189 62.325 62.100 0.061 0.000 0.965 51 T CB 0.850 69.742 68.868 0.039 0.000 0.927 51 T HN 1.152 9.272 8.240 0.029 0.138 0.448 52 I N 8.200 128.817 120.570 0.078 0.000 2.478 52 I HA 0.614 5.056 4.170 0.066 -0.233 0.287 52 I C -1.694 174.470 176.117 0.079 0.000 1.042 52 I CA -1.267 60.080 61.300 0.078 0.000 1.067 52 I CB 3.940 41.996 38.000 0.094 0.000 1.233 52 I HN 0.258 8.523 8.210 0.092 0.000 0.431 53 T N 10.711 125.306 114.554 0.067 0.000 2.795 53 T HA 0.208 4.699 4.350 0.073 -0.098 0.282 53 T C -2.193 172.571 174.700 0.106 0.000 0.980 53 T CA 0.151 62.291 62.100 0.067 0.000 1.012 53 T CB 0.928 69.810 68.868 0.024 0.000 0.936 53 T HN 0.819 8.982 8.240 0.055 0.109 0.457 54 Y N 8.099 128.393 120.300 -0.009 0.000 2.388 54 Y HA 0.024 4.565 4.550 -0.015 0.000 0.328 54 Y C -0.285 175.606 175.900 -0.015 0.000 0.963 54 Y CA -1.346 56.746 58.100 -0.012 0.000 1.240 54 Y CB 1.614 40.069 38.460 -0.008 0.000 1.118 54 Y HN 0.831 9.110 8.280 0.197 0.119 0.484 55 G N 8.842 117.403 108.800 -0.398 0.000 3.024 55 G HA2 -0.628 3.160 3.960 -0.287 0.000 0.339 55 G HA3 -0.628 3.046 3.960 -0.477 0.000 0.339 55 G C 0.117 174.939 174.900 -0.130 0.000 1.200 55 G CA 1.944 46.843 45.100 -0.335 0.000 0.968 55 G HN 0.257 8.338 8.290 -0.348 0.000 0.593 56 S N 3.605 119.264 115.700 -0.067 0.000 2.492 56 S HA 0.018 4.470 4.470 -0.029 0.000 0.218 56 S C -0.434 174.179 174.600 0.022 0.000 1.016 56 S CA 0.563 58.754 58.200 -0.016 0.000 0.916 56 S CB 0.843 64.040 63.200 -0.004 0.000 0.791 56 S HN 0.133 8.401 8.310 -0.070 0.000 0.513 57 K N 2.859 123.306 120.400 0.078 0.000 2.265 57 K HA 0.219 4.563 4.320 0.041 0.000 0.267 57 K C -1.801 174.852 176.600 0.088 0.000 0.994 57 K CA -1.492 54.846 56.287 0.086 0.000 0.860 57 K CB 1.467 34.042 32.500 0.125 0.000 1.099 57 K HN -0.010 8.309 8.250 0.114 0.000 0.448 58 V N 6.068 126.002 119.914 0.033 0.000 2.383 58 V HA 0.252 4.540 4.120 0.058 -0.133 0.275 58 V C -0.318 175.772 176.094 -0.006 0.000 1.036 58 V CA -0.826 61.490 62.300 0.027 0.000 0.889 58 V CB 0.138 31.966 31.823 0.008 0.000 0.985 58 V HN 0.537 8.733 8.190 0.009 0.000 0.459 59 I N 8.595 129.185 120.570 0.033 0.000 2.382 59 I HA 0.216 4.441 4.170 -0.057 -0.089 0.285 59 I C -1.246 174.955 176.117 0.140 0.000 1.007 59 I CA -1.567 59.754 61.300 0.035 0.000 1.142 59 I CB 2.503 40.529 38.000 0.043 0.000 1.289 59 I HN 1.243 9.381 8.210 0.065 0.112 0.453 60 H N 8.674 127.759 119.070 0.026 0.000 2.562 60 H HA 0.439 5.141 4.556 0.019 -0.135 0.352 60 H C -1.372 173.978 175.328 0.036 0.000 1.125 60 H CA -3.270 52.791 56.048 0.021 0.000 1.379 60 H CB 1.019 30.785 29.762 0.007 0.000 1.464 60 H HN -0.125 8.265 8.280 -0.005 -0.112 0.563 61 N N 1.080 119.825 118.700 0.075 0.000 2.690 61 N HA 0.276 5.021 4.740 0.007 0.000 0.255 61 N C -1.824 173.605 175.510 -0.135 0.000 1.195 61 N CA 0.207 53.283 53.050 0.044 0.000 0.790 61 N CB 2.525 41.137 38.487 0.209 0.000 1.216 61 N HN 0.770 9.079 8.380 0.071 0.114 0.528 62 E N 3.309 123.378 120.200 -0.219 0.000 2.151 62 E HA 0.705 4.916 4.350 -0.543 -0.186 0.275 62 E C -1.609 174.893 176.600 -0.163 0.000 0.936 62 E CA -0.733 55.471 56.400 -0.327 0.000 0.777 62 E CB 1.959 31.517 29.700 -0.236 0.000 1.108 62 E HN 0.229 8.437 8.360 -0.254 0.000 0.401 63 F N 0.167 120.100 119.950 -0.028 0.000 2.654 63 F HA 0.447 4.953 4.527 -0.035 0.000 0.308 63 F C -2.395 173.404 175.800 -0.002 0.000 1.108 63 F CA -2.280 55.707 58.000 -0.022 0.000 0.957 63 F CB 1.944 40.932 39.000 -0.020 0.000 1.309 63 F HN 0.772 8.561 8.300 -0.851 0.000 0.446 64 T N 3.085 117.784 114.554 0.241 0.000 2.794 64 T HA 0.407 5.031 4.350 0.147 -0.186 0.280 64 T C 0.037 174.842 174.700 0.176 0.000 0.987 64 T CA -0.425 61.773 62.100 0.163 0.000 0.993 64 T CB 1.061 69.977 68.868 0.080 0.000 0.939 64 T HN -0.142 8.226 8.240 0.213 0.000 0.449 65 L N 1.343 122.664 121.223 0.163 0.000 2.573 65 L HA -0.402 4.186 4.340 0.097 -0.189 0.290 65 L C 1.001 177.905 176.870 0.058 0.000 1.247 65 L CA 0.516 55.417 54.840 0.103 0.000 0.876 65 L CB -0.690 41.422 42.059 0.087 0.000 1.123 65 L HN 0.366 8.583 8.230 0.172 0.116 0.505 66 G N 0.623 109.441 108.800 0.030 0.000 2.198 66 G HA2 -0.374 3.591 3.960 0.008 0.000 0.260 66 G HA3 -0.374 3.599 3.960 0.020 0.000 0.260 66 G C -0.776 174.136 174.900 0.019 0.000 1.025 66 G CA 0.309 45.419 45.100 0.018 0.000 0.769 66 G HN 0.332 8.520 8.290 0.017 0.112 0.507 67 E N -0.833 119.381 120.200 0.023 0.000 2.340 67 E HA 0.217 4.578 4.350 0.019 0.000 0.273 67 E C -1.861 174.746 176.600 0.011 0.000 0.891 67 E CA -1.665 54.749 56.400 0.024 0.000 0.757 67 E CB 3.776 33.501 29.700 0.042 0.000 1.231 67 E HN -0.806 7.545 8.360 0.022 0.021 0.439 68 E N 3.759 123.963 120.200 0.007 0.000 2.217 68 E HA -0.099 4.431 4.350 -0.018 -0.191 0.279 68 E C -0.458 176.140 176.600 -0.003 0.000 1.068 68 E CA 0.503 56.900 56.400 -0.005 0.000 0.882 68 E CB 0.098 29.798 29.700 -0.000 0.000 1.039 68 E HN 0.368 8.735 8.360 0.011 0.000 0.418 69 C N 5.754 125.046 119.300 -0.014 0.000 2.889 69 C HA 0.242 4.707 4.460 0.008 0.000 0.307 69 C C -1.780 173.192 174.990 -0.030 0.000 1.251 69 C CA -1.176 57.847 59.018 0.009 0.000 1.593 69 C CB 5.120 32.918 27.740 0.098 0.000 2.104 69 C HN 0.627 8.833 8.230 -0.040 0.000 0.476 70 E N 1.676 121.863 120.200 -0.021 0.000 2.146 70 E HA 0.569 5.016 4.350 -0.095 -0.154 0.282 70 E C -0.619 175.970 176.600 -0.018 0.000 0.989 70 E CA -0.598 55.773 56.400 -0.049 0.000 0.799 70 E CB 1.144 30.818 29.700 -0.043 0.000 1.088 70 E HN 0.436 8.793 8.360 -0.006 0.000 0.397 71 L N 6.123 127.322 121.223 -0.040 0.000 2.265 71 L HA 0.215 4.705 4.340 0.072 -0.107 0.288 71 L C -0.576 176.307 176.870 0.022 0.000 1.058 71 L CA -0.939 53.907 54.840 0.010 0.000 0.809 71 L CB 0.813 42.854 42.059 -0.029 0.000 1.179 71 L HN 1.097 9.142 8.230 -0.103 0.124 0.429 72 E N 5.896 126.140 120.200 0.073 0.000 2.146 72 E HA 0.145 4.664 4.350 0.055 -0.137 0.282 72 E C -0.365 176.275 176.600 0.068 0.000 0.989 72 E CA -0.845 55.606 56.400 0.086 0.000 0.799 72 E CB 1.877 31.683 29.700 0.177 0.000 1.088 72 E HN 0.039 8.690 8.360 0.098 -0.232 0.397 73 T N 2.336 116.912 114.554 0.036 0.000 2.874 73 T HA 0.157 4.526 4.350 0.032 0.000 0.281 73 T C 0.339 175.019 174.700 -0.033 0.000 0.994 73 T CA -1.859 60.253 62.100 0.020 0.000 1.015 73 T CB 2.350 71.249 68.868 0.053 0.000 1.028 73 T HN 0.304 8.455 8.240 0.027 0.105 0.523 74 M N 0.682 120.236 119.600 -0.078 0.000 2.539 74 M HA -0.208 4.218 4.480 -0.090 0.000 0.261 74 M C -0.195 175.911 176.300 -0.323 0.000 1.069 74 M CA 3.242 58.455 55.300 -0.144 0.000 1.081 74 M CB -0.201 32.338 32.600 -0.103 0.000 1.412 74 M HN 0.463 8.701 8.290 -0.087 0.000 0.482 75 T N -3.266 111.166 114.554 -0.203 0.000 2.939 75 T HA -0.092 4.060 4.350 -0.331 0.000 0.254 75 T C 0.380 174.980 174.700 -0.167 0.000 1.041 75 T CA 1.252 63.229 62.100 -0.206 0.000 1.142 75 T CB 0.342 69.170 68.868 -0.066 0.000 0.874 75 T HN -0.584 7.532 8.240 -0.109 0.059 0.452 76 G N -0.485 108.259 108.800 -0.093 0.000 2.672 76 G HA2 -0.272 3.656 3.960 -0.054 0.000 0.197 76 G HA3 -0.272 3.650 3.960 -0.064 0.000 0.197 76 G C -1.636 173.252 174.900 -0.019 0.000 0.995 76 G CA -0.358 44.708 45.100 -0.057 0.000 0.754 76 G HN -0.760 7.396 8.290 -0.068 0.093 0.505 77 E N 2.409 122.603 120.200 -0.010 0.000 2.290 77 E HA 0.021 4.369 4.350 -0.004 0.000 0.277 77 E C -0.759 175.840 176.600 -0.002 0.000 1.035 77 E CA -0.736 55.663 56.400 -0.002 0.000 0.873 77 E CB 0.724 30.428 29.700 0.006 0.000 1.029 77 E HN -0.361 7.991 8.360 -0.012 0.000 0.419 78 K N 6.115 126.509 120.400 -0.011 0.000 2.206 78 K HA 0.882 5.452 4.320 -0.015 -0.259 0.264 78 K C -0.832 175.719 176.600 -0.082 0.000 0.967 78 K CA -2.481 53.792 56.287 -0.024 0.000 0.844 78 K CB 0.902 33.405 32.500 0.005 0.000 1.099 78 K HN 0.229 8.474 8.250 -0.009 0.000 0.441 79 V N -0.991 118.834 119.914 -0.149 0.000 2.876 79 V HA 0.331 4.288 4.120 -0.272 0.000 0.312 79 V C -1.127 174.748 176.094 -0.366 0.000 1.085 79 V CA -3.113 58.997 62.300 -0.318 0.000 0.945 79 V CB 3.519 35.042 31.823 -0.500 0.000 1.017 79 V HN 0.717 8.792 8.190 -0.118 0.044 0.428 80 K N 5.273 125.414 120.400 -0.432 0.000 2.312 80 K HA 0.324 4.743 4.320 -0.198 -0.218 0.287 80 K C -0.776 175.582 176.600 -0.403 0.000 1.062 80 K CA 0.130 56.235 56.287 -0.304 0.000 0.934 80 K CB -0.033 32.370 32.500 -0.161 0.000 1.027 80 K HN 0.342 8.322 8.250 -0.449 0.000 0.478 81 A N 4.302 126.991 122.820 -0.219 0.000 2.515 81 A HA 0.314 4.641 4.320 0.012 0.000 0.298 81 A C -2.511 175.036 177.584 -0.062 0.000 1.059 81 A CA -1.329 50.648 52.037 -0.098 0.000 0.698 81 A CB 4.002 22.942 19.000 -0.099 0.000 1.289 81 A HN 0.698 8.746 8.150 -0.171 0.000 0.404 82 V N 3.752 123.658 119.914 -0.013 0.000 2.368 82 V HA 0.402 4.645 4.120 -0.036 -0.144 0.266 82 V C -0.897 175.155 176.094 -0.070 0.000 1.045 82 V CA -0.645 61.637 62.300 -0.030 0.000 0.899 82 V CB 0.054 31.877 31.823 0.000 0.000 1.006 82 V HN 0.028 8.241 8.190 0.039 0.000 0.470 83 V N 8.449 128.287 119.914 -0.125 0.000 2.435 83 V HA 0.739 4.950 4.120 -0.165 -0.190 0.290 83 V C -1.764 174.270 176.094 -0.100 0.000 1.030 83 V CA -3.243 58.939 62.300 -0.196 0.000 0.881 83 V CB 2.587 34.103 31.823 -0.511 0.000 0.983 83 V HN 0.016 8.140 8.190 -0.109 0.000 0.445 84 K N 8.082 128.438 120.400 -0.074 0.000 2.208 84 K HA 0.363 4.781 4.320 0.004 -0.095 0.247 84 K C -1.980 174.610 176.600 -0.016 0.000 0.953 84 K CA -1.765 54.509 56.287 -0.022 0.000 0.837 84 K CB 2.481 34.972 32.500 -0.015 0.000 1.131 84 K HN 1.031 9.129 8.250 -0.090 0.099 0.431 85 M N 2.155 121.769 119.600 0.024 0.000 2.197 85 M HA 0.774 5.561 4.480 -0.011 -0.314 0.301 85 M C -0.328 175.987 176.300 0.025 0.000 0.987 85 M CA -2.399 52.920 55.300 0.031 0.000 0.921 85 M CB 2.397 35.062 32.600 0.108 0.000 1.569 85 M HN -0.032 8.280 8.290 0.036 0.000 0.431 86 E N 6.553 126.748 120.200 -0.008 0.000 2.012 86 E HA -0.208 4.142 4.350 0.000 0.000 0.197 86 E C 0.163 176.779 176.600 0.027 0.000 1.007 86 E CA 2.154 58.552 56.400 -0.004 0.000 0.816 86 E CB 0.723 30.404 29.700 -0.032 0.000 0.762 86 E HN 0.777 9.007 8.360 -0.040 0.106 0.451 87 G N -2.474 106.348 108.800 0.036 0.000 4.077 87 G HA2 -0.249 3.808 3.960 0.162 0.000 0.199 87 G HA3 -0.249 3.753 3.960 0.069 0.000 0.199 87 G C -0.966 173.967 174.900 0.056 0.000 1.302 87 G CA -0.370 44.782 45.100 0.087 0.000 0.918 87 G HN -0.615 7.676 8.290 0.001 0.000 0.369 88 D N 4.240 124.643 120.400 0.005 0.000 2.400 88 D HA -0.073 4.578 4.640 0.019 0.000 0.243 88 D C -0.486 175.764 176.300 -0.084 0.000 1.184 88 D CA -0.532 53.462 54.000 -0.009 0.000 0.853 88 D CB -0.092 40.712 40.800 0.006 0.000 0.944 88 D HN 0.115 8.487 8.370 0.004 0.000 0.501 89 N N -5.795 112.798 118.700 -0.178 0.000 2.753 89 N HA -0.514 4.012 4.740 -0.358 0.000 0.252 89 N C -1.890 173.288 175.510 -0.553 0.000 1.071 89 N CA 1.079 53.887 53.050 -0.403 0.000 0.690 89 N CB -2.041 36.229 38.487 -0.362 0.000 0.906 89 N HN -0.207 7.993 8.380 -0.115 0.111 0.552 90 K N -1.613 118.602 120.400 -0.308 0.000 2.265 90 K HA 0.732 5.031 4.320 -0.361 -0.195 0.267 90 K C -0.687 175.791 176.600 -0.203 0.000 0.994 90 K CA -1.123 55.005 56.287 -0.265 0.000 0.860 90 K CB 1.460 33.879 32.500 -0.135 0.000 1.099 90 K HN -0.204 7.932 8.250 -0.190 0.000 0.448 91 M N 5.999 125.468 119.600 -0.219 0.000 2.078 91 M HA 0.555 5.181 4.480 -0.091 -0.200 0.320 91 M C -1.567 174.658 176.300 -0.125 0.000 0.969 91 M CA -0.429 54.793 55.300 -0.130 0.000 0.929 91 M CB 2.481 35.047 32.600 -0.056 0.000 1.504 91 M HN 1.153 9.152 8.290 -0.283 0.122 0.419 92 V N 6.251 126.097 119.914 -0.114 0.000 2.444 92 V HA 1.024 5.347 4.120 -0.075 -0.248 0.294 92 V C -1.062 174.968 176.094 -0.106 0.000 1.022 92 V CA -1.763 60.484 62.300 -0.087 0.000 0.850 92 V CB 1.955 33.746 31.823 -0.054 0.000 0.992 92 V HN 1.038 9.165 8.190 -0.105 0.000 0.426 93 T N 6.050 120.543 114.554 -0.102 0.000 2.876 93 T HA 0.803 5.288 4.350 -0.091 -0.190 0.289 93 T C -1.090 173.598 174.700 -0.020 0.000 1.014 93 T CA -2.254 59.789 62.100 -0.095 0.000 0.986 93 T CB 2.483 71.246 68.868 -0.175 0.000 1.021 93 T HN 0.915 9.107 8.240 -0.079 0.000 0.458 94 T N 9.687 124.247 114.554 0.010 0.000 2.812 94 T HA 0.655 5.206 4.350 0.047 -0.172 0.282 94 T C -2.005 172.775 174.700 0.134 0.000 0.990 94 T CA -0.580 61.548 62.100 0.048 0.000 0.960 94 T CB 1.803 70.681 68.868 0.017 0.000 0.948 94 T HN 0.149 8.387 8.240 -0.003 0.000 0.438 95 F N 7.799 127.724 119.950 -0.041 0.000 2.612 95 F HA 0.340 4.845 4.527 -0.036 0.000 0.332 95 F C -1.180 174.596 175.800 -0.040 0.000 1.167 95 F CA -1.500 56.477 58.000 -0.039 0.000 0.970 95 F CB 2.381 41.357 39.000 -0.040 0.000 1.234 95 F HN 0.587 8.976 8.300 0.148 0.000 0.453 96 K N 4.516 124.585 120.400 -0.552 0.000 4.289 96 K HA -0.490 3.602 4.320 -0.380 0.000 0.230 96 K C 0.151 176.595 176.600 -0.259 0.000 0.717 96 K CA 2.139 58.121 56.287 -0.508 0.000 0.703 96 K CB -0.824 31.205 32.500 -0.784 0.000 0.779 96 K HN 0.633 8.666 8.250 -0.362 0.000 0.801 97 G N -1.900 106.760 108.800 -0.234 0.000 3.519 97 G HA2 0.259 4.157 3.960 -0.103 0.000 0.269 97 G HA3 0.259 4.146 3.960 -0.123 0.000 0.269 97 G C -1.081 173.768 174.900 -0.085 0.000 1.028 97 G CA -0.367 44.655 45.100 -0.129 0.000 0.809 97 G HN 0.263 8.369 8.290 -0.306 0.000 0.521 98 I N 2.795 123.323 120.570 -0.070 0.000 2.301 98 I HA 0.369 4.789 4.170 -0.018 -0.261 0.292 98 I C -1.523 174.620 176.117 0.043 0.000 1.046 98 I CA -3.176 58.127 61.300 0.005 0.000 1.282 98 I CB -0.817 37.235 38.000 0.087 0.000 1.409 98 I HN 0.154 8.098 8.210 -0.118 0.195 0.484 99 K N 9.197 129.623 120.400 0.043 0.000 2.339 99 K HA 0.437 4.910 4.320 0.038 -0.131 0.264 99 K C -1.360 175.286 176.600 0.078 0.000 0.986 99 K CA -1.135 55.180 56.287 0.047 0.000 0.866 99 K CB 2.224 34.743 32.500 0.031 0.000 1.103 99 K HN -0.148 8.125 8.250 0.038 0.000 0.441 100 S N 7.302 123.040 115.700 0.063 0.000 2.456 100 S HA 0.561 5.265 4.470 0.135 -0.153 0.316 100 S C -1.807 172.814 174.600 0.035 0.000 1.089 100 S CA -1.589 56.658 58.200 0.080 0.000 1.101 100 S CB 1.571 64.810 63.200 0.065 0.000 0.995 100 S HN 0.675 9.008 8.310 0.038 0.000 0.468 101 V N 8.847 128.793 119.914 0.054 0.000 2.378 101 V HA 0.488 4.727 4.120 -0.015 -0.127 0.288 101 V C -1.360 174.748 176.094 0.024 0.000 1.016 101 V CA -1.721 60.588 62.300 0.016 0.000 0.840 101 V CB 1.897 33.729 31.823 0.015 0.000 0.994 101 V HN 1.118 9.253 8.190 0.095 0.111 0.431 102 T N 10.323 124.866 114.554 -0.018 0.000 2.786 102 T HA 0.484 5.029 4.350 0.060 -0.159 0.283 102 T C -1.815 172.794 174.700 -0.152 0.000 0.992 102 T CA -0.620 61.473 62.100 -0.012 0.000 0.954 102 T CB 1.606 70.494 68.868 0.034 0.000 0.934 102 T HN 1.242 9.334 8.240 -0.056 0.115 0.440 103 E N 7.151 127.320 120.200 -0.052 0.000 2.246 103 E HA 0.620 4.946 4.350 -0.280 -0.144 0.266 103 E C -2.378 174.317 176.600 0.159 0.000 0.880 103 E CA -1.673 54.672 56.400 -0.090 0.000 0.762 103 E CB 3.926 33.608 29.700 -0.030 0.000 1.180 103 E HN 0.061 8.458 8.360 0.062 0.000 0.416 104 F N 4.561 124.459 119.950 -0.086 0.000 2.361 104 F HA 0.470 5.038 4.527 -0.147 -0.129 0.364 104 F C -0.424 175.349 175.800 -0.046 0.000 1.120 104 F CA -3.335 54.595 58.000 -0.116 0.000 1.102 104 F CB -0.049 38.846 39.000 -0.175 0.000 1.183 104 F HN 0.024 8.184 8.300 -0.234 0.000 0.476 105 N N 3.029 121.824 118.700 0.158 0.000 2.352 105 N HA 0.162 4.969 4.740 0.112 0.000 0.291 105 N C -0.291 175.280 175.510 0.100 0.000 1.040 105 N CA -0.313 52.802 53.050 0.108 0.000 0.864 105 N CB 3.810 42.339 38.487 0.071 0.000 1.440 105 N HN 0.081 8.546 8.380 0.141 0.000 0.483 106 G N 7.250 116.112 108.800 0.103 0.000 2.283 106 G HA2 -0.392 3.622 3.960 0.091 0.000 0.280 106 G HA3 -0.392 3.612 3.960 0.073 0.000 0.280 106 G C -0.791 174.179 174.900 0.116 0.000 1.029 106 G CA 1.175 46.331 45.100 0.094 0.000 0.840 106 G HN 0.744 9.098 8.290 0.106 0.000 0.505 107 D N -6.643 113.860 120.400 0.171 0.000 3.059 107 D HA -0.454 4.455 4.640 0.448 0.000 0.220 107 D C -1.209 175.260 176.300 0.282 0.000 1.169 107 D CA 1.498 55.676 54.000 0.296 0.000 0.902 107 D CB -1.020 39.886 40.800 0.177 0.000 1.116 107 D HN 0.177 8.628 8.370 0.173 0.022 0.417 108 T N -5.779 108.856 114.554 0.135 0.000 2.807 108 T HA 0.471 4.896 4.350 0.125 0.000 0.279 108 T C -1.221 173.483 174.700 0.006 0.000 0.993 108 T CA -1.208 60.941 62.100 0.081 0.000 0.970 108 T CB 2.102 71.006 68.868 0.060 0.000 0.950 108 T HN -0.271 7.843 8.240 0.113 0.193 0.441 109 I N 6.168 126.703 120.570 -0.058 0.000 2.378 109 I HA 0.514 4.871 4.170 0.034 -0.167 0.291 109 I C -0.918 175.203 176.117 0.007 0.000 0.992 109 I CA -1.240 60.014 61.300 -0.076 0.000 1.154 109 I CB 2.126 39.919 38.000 -0.345 0.000 1.315 109 I HN 0.953 9.152 8.210 -0.018 0.000 0.448 110 T N 9.478 124.065 114.554 0.056 0.000 2.786 110 T HA 0.609 5.176 4.350 -0.008 -0.222 0.283 110 T C -1.573 173.151 174.700 0.040 0.000 0.992 110 T CA -0.852 61.262 62.100 0.022 0.000 0.954 110 T CB 1.086 69.960 68.868 0.010 0.000 0.934 110 T HN 0.109 8.412 8.240 0.106 0.000 0.440 111 N N 7.755 126.462 118.700 0.010 0.000 2.424 111 N HA 0.640 5.632 4.740 0.081 -0.204 0.271 111 N C -1.276 174.222 175.510 -0.020 0.000 0.985 111 N CA -1.236 51.843 53.050 0.049 0.000 0.921 111 N CB 2.251 40.813 38.487 0.124 0.000 1.149 111 N HN 0.212 8.573 8.380 -0.032 0.000 0.492 112 T N 9.991 124.579 114.554 0.057 0.000 2.809 112 T HA 0.885 5.487 4.350 -0.017 -0.261 0.284 112 T C -1.119 173.715 174.700 0.223 0.000 0.992 112 T CA -0.765 61.380 62.100 0.076 0.000 0.957 112 T CB 1.629 70.521 68.868 0.039 0.000 0.942 112 T HN 0.949 9.126 8.240 0.075 0.109 0.439 113 M N 6.908 126.773 119.600 0.441 0.000 2.528 113 M HA 0.910 5.809 4.480 0.268 -0.258 0.321 113 M C -1.237 175.258 176.300 0.324 0.000 1.153 113 M CA -1.297 54.251 55.300 0.414 0.000 0.951 113 M CB 4.984 37.909 32.600 0.541 0.000 1.705 113 M HN 1.061 9.594 8.290 0.591 0.111 0.451 114 T N 5.100 119.766 114.554 0.186 0.000 2.791 114 T HA 0.820 5.493 4.350 0.142 -0.238 0.288 114 T C -1.980 172.730 174.700 0.018 0.000 0.999 114 T CA -0.493 61.671 62.100 0.108 0.000 0.952 114 T CB 1.564 70.467 68.868 0.059 0.000 0.938 114 T HN 0.459 8.792 8.240 0.155 0.000 0.444 115 L N 7.250 128.440 121.223 -0.055 0.000 2.342 115 L HA 0.380 4.588 4.340 -0.220 0.000 0.276 115 L C 0.075 176.837 176.870 -0.179 0.000 0.997 115 L CA -1.693 52.998 54.840 -0.247 0.000 0.838 115 L CB 2.205 43.826 42.059 -0.729 0.000 1.224 115 L HN 0.090 8.325 8.230 0.008 0.000 0.416 116 G N 8.826 117.538 108.800 -0.147 0.000 3.729 116 G HA2 -0.553 3.344 3.960 -0.104 0.000 0.327 116 G HA3 -0.553 3.341 3.960 -0.110 0.000 0.327 116 G C -0.728 174.131 174.900 -0.069 0.000 1.293 116 G CA 2.037 47.073 45.100 -0.106 0.000 1.011 116 G HN 0.793 8.991 8.290 -0.152 0.000 0.673 117 D N 3.631 123.999 120.400 -0.052 0.000 2.556 117 D HA 0.160 4.786 4.640 -0.025 0.000 0.237 117 D C -0.480 175.815 176.300 -0.007 0.000 1.296 117 D CA -0.947 53.037 54.000 -0.027 0.000 0.807 117 D CB 1.422 42.206 40.800 -0.026 0.000 1.084 117 D HN -0.219 8.114 8.370 -0.061 0.000 0.510 118 I N -2.258 118.310 120.570 -0.003 0.000 2.428 118 I HA 0.247 4.437 4.170 0.034 0.000 0.296 118 I C -1.887 174.286 176.117 0.093 0.000 0.985 118 I CA -0.837 60.486 61.300 0.039 0.000 1.260 118 I CB 2.134 40.161 38.000 0.045 0.000 1.389 118 I HN -0.155 7.854 8.210 -0.031 0.183 0.484 119 V N 5.975 125.956 119.914 0.112 0.000 2.334 119 V HA 0.333 4.659 4.120 0.154 -0.114 0.281 119 V C -2.000 174.220 176.094 0.210 0.000 1.016 119 V CA -2.142 60.242 62.300 0.139 0.000 0.832 119 V CB 1.350 33.220 31.823 0.079 0.000 0.999 119 V HN -0.148 8.205 8.190 0.088 -0.110 0.439 120 Y N 9.515 129.888 120.300 0.122 0.000 2.341 120 Y HA 0.316 5.050 4.550 0.113 -0.117 0.338 120 Y C -2.598 173.361 175.900 0.098 0.000 0.965 120 Y CA -1.951 56.229 58.100 0.133 0.000 1.108 120 Y CB 3.093 41.686 38.460 0.222 0.000 1.180 120 Y HN 1.163 9.555 8.280 0.353 0.100 0.458 121 K N 8.578 128.728 120.400 -0.417 0.000 2.376 121 K HA 0.609 4.865 4.320 -0.427 -0.192 0.257 121 K C -1.891 174.367 176.600 -0.569 0.000 0.939 121 K CA -1.673 54.353 56.287 -0.436 0.000 0.809 121 K CB 3.640 36.045 32.500 -0.159 0.000 1.121 121 K HN 0.604 8.708 8.250 -0.242 0.000 0.425 122 R N 5.943 126.120 120.500 -0.538 0.000 2.562 122 R HA 0.577 4.916 4.340 -0.267 -0.160 0.298 122 R C -2.198 174.022 176.300 -0.133 0.000 0.961 122 R CA -1.344 54.565 56.100 -0.319 0.000 0.881 122 R CB 3.860 34.009 30.300 -0.252 0.000 1.159 122 R HN 1.061 8.942 8.270 -0.462 0.112 0.450 123 V N 6.810 126.678 119.914 -0.077 0.000 2.350 123 V HA 0.457 4.686 4.120 -0.033 -0.129 0.276 123 V C -2.462 173.621 176.094 -0.017 0.000 1.028 123 V CA -1.715 60.563 62.300 -0.037 0.000 0.860 123 V CB 2.017 33.825 31.823 -0.025 0.000 0.990 123 V HN 0.845 8.878 8.190 -0.076 0.112 0.453 124 S N 10.234 125.930 115.700 -0.007 0.000 2.519 124 S HA 0.712 5.383 4.470 0.018 -0.190 0.309 124 S C -1.729 172.902 174.600 0.053 0.000 1.100 124 S CA -0.664 57.544 58.200 0.014 0.000 1.059 124 S CB 2.301 65.499 63.200 -0.003 0.000 1.008 124 S HN 0.784 9.086 8.310 -0.013 0.000 0.478 125 K N 3.908 124.354 120.400 0.075 0.000 2.324 125 K HA 0.517 4.916 4.320 0.132 0.000 0.253 125 K C -1.060 175.575 176.600 0.058 0.000 0.932 125 K CA -1.449 54.891 56.287 0.088 0.000 0.799 125 K CB 3.714 36.230 32.500 0.026 0.000 1.154 125 K HN 0.752 9.032 8.250 0.050 0.000 0.425 126 R N 5.768 126.267 120.500 -0.002 0.000 2.643 126 R HA 0.162 4.337 4.340 -0.617 -0.205 0.270 126 R C 0.160 176.318 176.300 -0.236 0.000 1.061 126 R CA 0.756 56.610 56.100 -0.409 0.000 1.107 126 R CB 0.859 30.747 30.300 -0.687 0.000 0.999 126 R HN -0.240 8.096 8.270 0.111 0.000 0.460 127 I N 0.000 120.415 120.570 -0.258 0.000 2.984 127 I HA 0.000 4.102 4.170 -0.114 0.000 0.288 127 I CA 0.000 61.208 61.300 -0.154 0.000 1.566 127 I CB 0.000 37.919 38.000 -0.134 0.000 1.214 127 I HN 0.000 7.994 8.210 -0.360 0.000 0.494