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 3jwf_1_B DATA FIRST_RESID -2 DATA SEQUENCE HHHMRVSFMV AMDENRVIGK DNNLPWRLPS ELQYVKKTTM GHPLIMGRKN DATA SEQUENCE YEAIGRPLPG RRNIIVTRNE GYHVEGCEVA HSVEEVFELC KNEEEIFIFG DATA SEQUENCE GAQIFDLFLP YVDKLYITKI HHAFEGDTFF PEMDMTNWKE VFVEKGLTDE DATA SEQUENCE KNPYTYYYHV YEKQQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 -2 H C 0.000 175.139 175.328 -0.316 0.000 0.993 -2 H CA 0.000 55.985 56.048 -0.105 0.000 1.023 -2 H CB 0.000 29.776 29.762 0.023 0.000 1.292 -1 H N 1.685 120.616 119.070 -0.231 0.000 2.511 -1 H HA 0.309 4.847 4.556 -0.030 0.000 0.346 -1 H C 0.036 175.182 175.328 -0.303 0.000 1.128 -1 H CA 0.124 55.869 56.048 -0.506 0.000 1.342 -1 H CB 1.437 30.608 29.762 -0.985 0.000 1.470 -1 H HN 0.191 8.471 8.280 -0.000 0.000 0.546 0 H N 2.527 121.553 119.070 -0.073 0.000 2.654 0 H HA 0.040 4.577 4.556 -0.031 0.000 0.264 0 H C 1.224 176.541 175.328 -0.018 0.000 0.954 0 H CA 0.003 56.012 56.048 -0.065 0.000 1.199 0 H CB 0.408 30.155 29.762 -0.026 0.000 1.446 0 H HN 0.585 8.865 8.280 -0.000 0.000 0.516 1 M N 0.858 120.527 119.600 0.115 0.000 2.241 1 M HA 0.233 4.694 4.480 -0.032 0.000 0.335 1 M C 0.299 176.665 176.300 0.110 0.000 1.122 1 M CA -0.352 55.005 55.300 0.096 0.000 1.164 1 M CB 0.874 33.521 32.600 0.078 0.000 1.459 1 M HN -0.049 8.241 8.290 -0.000 0.000 0.461 2 R N 2.198 122.735 120.500 0.063 0.000 2.316 2 R HA 0.453 4.774 4.340 -0.032 0.000 0.314 2 R C -1.421 174.906 176.300 0.045 0.000 1.069 2 R CA -0.387 55.746 56.100 0.054 0.000 0.959 2 R CB 0.419 30.722 30.300 0.006 0.000 0.987 2 R HN 0.697 8.967 8.270 -0.000 0.000 0.446 3 V N 4.606 124.598 119.914 0.130 0.000 2.389 3 V HA 0.169 4.270 4.120 -0.032 0.000 0.264 3 V C -0.155 176.058 176.094 0.198 0.000 1.049 3 V CA -0.042 62.362 62.300 0.173 0.000 0.932 3 V CB 1.143 33.142 31.823 0.293 0.000 1.011 3 V HN 0.775 8.965 8.190 -0.000 0.000 0.475 4 S N 4.823 120.605 115.700 0.136 0.000 2.537 4 S HA 0.724 5.175 4.470 -0.032 0.000 0.301 4 S C -0.761 174.214 174.600 0.624 0.000 1.092 4 S CA -0.401 57.963 58.200 0.273 0.000 1.048 4 S CB 1.303 64.496 63.200 -0.011 0.000 1.053 4 S HN 0.428 8.738 8.310 -0.000 0.000 0.501 5 F N 2.391 122.596 119.950 0.425 0.000 2.420 5 F HA 0.591 5.102 4.527 -0.026 0.000 0.342 5 F C 0.082 176.194 175.800 0.520 0.000 1.113 5 F CA -1.359 56.914 58.000 0.454 0.000 1.059 5 F CB 1.538 40.745 39.000 0.346 0.000 1.128 5 F HN 0.358 8.658 8.300 -0.000 0.000 0.475 6 M N 5.931 125.869 119.600 0.564 0.000 2.046 6 M HA 0.644 5.105 4.480 -0.032 0.000 0.309 6 M C -1.991 174.393 176.300 0.140 0.000 0.935 6 M CA -0.578 54.953 55.300 0.385 0.000 0.915 6 M CB 1.071 33.880 32.600 0.349 0.000 1.474 6 M HN 0.309 8.599 8.290 -0.000 0.000 0.415 7 V N 3.719 123.667 119.914 0.055 0.000 3.087 7 V HA 0.991 5.092 4.120 -0.032 0.000 0.306 7 V C -1.778 174.299 176.094 -0.028 0.000 1.187 7 V CA -0.260 61.974 62.300 -0.111 0.000 0.999 7 V CB 2.350 33.794 31.823 -0.632 0.000 1.049 7 V HN 1.013 9.203 8.190 -0.000 0.000 0.431 8 A N 7.069 129.911 122.820 0.036 0.000 2.343 8 A HA 0.985 5.286 4.320 -0.032 0.000 0.316 8 A C -0.673 177.006 177.584 0.157 0.000 1.104 8 A CA -0.438 51.666 52.037 0.113 0.000 0.768 8 A CB 1.494 20.639 19.000 0.242 0.000 1.213 8 A HN 1.537 9.687 8.150 -0.000 0.000 0.456 9 M N 1.508 121.112 119.600 0.006 0.000 2.575 9 M HA 0.691 5.152 4.480 -0.032 0.000 0.284 9 M C -1.414 174.846 176.300 -0.066 0.000 1.253 9 M CA -0.780 54.555 55.300 0.058 0.000 0.861 9 M CB 2.030 34.658 32.600 0.046 0.000 1.733 9 M HN 0.646 8.936 8.290 -0.000 0.000 0.462 10 D N 0.849 121.270 120.400 0.035 0.000 2.539 10 D HA 0.244 4.865 4.640 -0.032 0.000 0.276 10 D C 0.349 176.696 176.300 0.078 0.000 1.206 10 D CA -0.101 53.938 54.000 0.065 0.000 1.081 10 D CB 0.379 41.358 40.800 0.298 0.000 1.142 10 D HN 0.832 9.202 8.370 -0.000 0.000 0.595 11 E N -1.095 119.137 120.200 0.054 0.000 2.267 11 E HA -0.157 4.174 4.350 -0.032 0.000 0.197 11 E C 0.428 177.056 176.600 0.047 0.000 0.998 11 E CA 1.124 57.525 56.400 0.002 0.000 0.830 11 E CB -0.372 29.301 29.700 -0.045 0.000 0.751 11 E HN 0.455 8.815 8.360 -0.000 0.000 0.491 12 N N -0.101 118.670 118.700 0.119 0.000 2.275 12 N HA 0.214 4.935 4.740 -0.032 0.000 0.236 12 N C -0.655 175.042 175.510 0.313 0.000 1.154 12 N CA -0.197 52.963 53.050 0.182 0.000 0.866 12 N CB 0.656 39.269 38.487 0.211 0.000 1.093 12 N HN -0.025 8.355 8.380 -0.000 0.000 0.515 13 R N -1.224 119.431 120.500 0.257 0.000 3.989 13 R HA -0.134 4.187 4.340 -0.032 0.000 0.377 13 R C -0.568 175.938 176.300 0.342 0.000 1.158 13 R CA 0.266 56.561 56.100 0.325 0.000 1.035 13 R CB -2.401 28.115 30.300 0.361 0.000 1.557 13 R HN 0.069 8.339 8.270 -0.000 0.000 0.551 14 V N 2.498 122.536 119.914 0.206 0.000 2.599 14 V HA -0.023 4.078 4.120 -0.032 0.000 0.300 14 V C 1.913 178.080 176.094 0.122 0.000 1.034 14 V CA 1.329 63.585 62.300 -0.073 0.000 1.115 14 V CB 0.739 32.532 31.823 -0.049 0.000 0.934 14 V HN 0.370 8.560 8.190 -0.000 0.000 0.485 15 I N 1.532 122.105 120.570 0.005 0.000 4.456 15 I HA 0.678 4.829 4.170 -0.032 0.000 0.329 15 I C 0.764 176.742 176.117 -0.230 0.000 1.313 15 I CA 0.278 61.605 61.300 0.044 0.000 1.205 15 I CB 0.750 38.847 38.000 0.160 0.000 1.179 15 I HN 0.608 8.818 8.210 -0.000 0.000 0.419 16 G N 1.269 109.916 108.800 -0.254 0.000 2.704 16 G HA2 0.548 4.489 3.960 -0.032 0.000 0.293 16 G HA3 0.548 4.489 3.960 -0.032 0.000 0.293 16 G C -2.046 172.704 174.900 -0.250 0.000 1.421 16 G CA -0.619 44.305 45.100 -0.293 0.000 0.870 16 G HN 0.057 8.347 8.290 -0.000 0.000 0.492 17 K N 1.196 121.460 120.400 -0.228 0.000 2.535 17 K HA 0.343 4.644 4.320 -0.032 0.000 0.250 17 K C -0.932 175.598 176.600 -0.116 0.000 0.948 17 K CA -0.546 55.653 56.287 -0.147 0.000 0.796 17 K CB 1.354 33.784 32.500 -0.117 0.000 1.216 17 K HN 0.560 8.810 8.250 -0.000 0.000 0.432 18 D N 3.097 123.452 120.400 -0.076 0.000 2.697 18 D HA -0.212 4.409 4.640 -0.032 0.000 0.235 18 D C -0.299 175.958 176.300 -0.072 0.000 1.167 18 D CA 1.168 55.133 54.000 -0.057 0.000 0.656 18 D CB -0.817 39.957 40.800 -0.042 0.000 1.025 18 D HN 0.897 9.267 8.370 -0.000 0.000 0.419 19 N N -0.009 118.643 118.700 -0.080 0.000 2.725 19 N HA -0.261 4.460 4.740 -0.032 0.000 0.249 19 N C -0.415 175.030 175.510 -0.110 0.000 1.103 19 N CA 1.700 54.701 53.050 -0.083 0.000 0.707 19 N CB -0.690 37.763 38.487 -0.057 0.000 1.043 19 N HN 0.883 9.263 8.380 -0.000 0.000 0.553 20 N N -2.436 116.174 118.700 -0.150 0.000 3.277 20 N HA 0.350 5.071 4.740 -0.032 0.000 0.278 20 N C -1.391 173.932 175.510 -0.311 0.000 1.544 20 N CA -0.963 51.970 53.050 -0.196 0.000 0.869 20 N CB 0.425 38.815 38.487 -0.161 0.000 1.584 20 N HN -0.122 8.258 8.380 -0.000 0.000 0.564 21 L N 1.104 122.089 121.223 -0.398 0.000 2.367 21 L HA 0.344 4.665 4.340 -0.032 0.000 0.275 21 L C -1.483 174.968 176.870 -0.698 0.000 1.129 21 L CA -1.757 52.660 54.840 -0.705 0.000 0.839 21 L CB 0.314 41.934 42.059 -0.733 0.000 1.133 21 L HN 0.589 8.819 8.230 -0.000 0.000 0.453 22 P HA -0.044 4.376 4.420 -0.000 0.000 0.226 22 P C -1.187 175.847 177.300 -0.442 0.000 1.153 22 P CA 0.578 63.327 63.100 -0.585 0.000 0.777 22 P CB 0.097 31.434 31.700 -0.604 0.000 0.794 23 W N -1.189 119.840 121.300 -0.451 0.000 2.950 23 W HA 0.609 5.266 4.660 -0.005 0.000 0.340 23 W C -0.738 175.713 176.519 -0.114 0.000 1.139 23 W CA -1.463 55.716 57.345 -0.277 0.000 1.188 23 W CB 0.980 30.113 29.460 -0.544 0.000 1.426 23 W HN -0.452 7.728 8.180 -0.000 0.000 0.531 24 R N 2.968 123.620 120.500 0.254 0.000 2.288 24 R HA 0.545 4.866 4.340 -0.032 0.000 0.326 24 R C -1.778 174.642 176.300 0.199 0.000 0.959 24 R CA -0.714 55.478 56.100 0.152 0.000 0.834 24 R CB 0.700 31.050 30.300 0.084 0.000 1.157 24 R HN 0.660 8.930 8.270 -0.000 0.000 0.470 25 L N 8.113 129.446 121.223 0.183 0.000 2.462 25 L HA 0.387 4.708 4.340 -0.032 0.000 0.255 25 L C -2.002 174.924 176.870 0.094 0.000 1.076 25 L CA -2.318 52.576 54.840 0.090 0.000 0.920 25 L CB 1.802 43.822 42.059 -0.065 0.000 1.214 25 L HN 0.532 8.762 8.230 -0.000 0.000 0.472 26 P HA -0.099 4.321 4.420 -0.000 0.000 0.218 26 P C 1.713 179.091 177.300 0.130 0.000 1.149 26 P CA 0.934 64.090 63.100 0.095 0.000 0.817 26 P CB 0.549 32.292 31.700 0.072 0.000 0.785 27 S N -0.830 114.965 115.700 0.159 0.000 2.383 27 S HA -0.163 4.288 4.470 -0.032 0.000 0.227 27 S C 2.016 176.814 174.600 0.330 0.000 1.026 27 S CA 0.969 59.305 58.200 0.227 0.000 0.981 27 S CB -0.750 62.607 63.200 0.261 0.000 0.818 27 S HN 0.044 8.354 8.310 -0.000 0.000 0.472 28 E N 0.501 120.890 120.200 0.314 0.000 2.072 28 E HA -0.077 4.254 4.350 -0.032 0.000 0.191 28 E C 1.963 178.782 176.600 0.366 0.000 0.985 28 E CA 0.808 57.453 56.400 0.408 0.000 0.801 28 E CB -0.231 29.553 29.700 0.141 0.000 0.750 28 E HN 0.401 8.761 8.360 -0.000 0.000 0.452 29 L N 1.327 122.690 121.223 0.234 0.000 2.141 29 L HA -0.160 4.161 4.340 -0.032 0.000 0.209 29 L C 2.634 179.595 176.870 0.152 0.000 1.094 29 L CA 1.453 56.401 54.840 0.180 0.000 0.763 29 L CB -0.553 41.581 42.059 0.124 0.000 0.908 29 L HN 0.200 8.430 8.230 -0.000 0.000 0.437 30 Q N -1.371 118.525 119.800 0.160 0.000 2.123 30 Q HA -0.267 4.054 4.340 -0.032 0.000 0.199 30 Q C 2.345 178.408 176.000 0.106 0.000 0.966 30 Q CA 1.642 57.513 55.803 0.113 0.000 0.845 30 Q CB -0.345 28.462 28.738 0.115 0.000 0.907 30 Q HN 0.580 8.850 8.270 -0.000 0.000 0.439 31 Y N 0.779 121.104 120.300 0.042 0.000 2.181 31 Y HA -0.195 4.335 4.550 -0.034 0.000 0.288 31 Y C 1.975 177.840 175.900 -0.059 0.000 1.146 31 Y CA 1.591 59.660 58.100 -0.053 0.000 1.164 31 Y CB -0.344 38.026 38.460 -0.150 0.000 0.982 31 Y HN -0.053 8.227 8.280 -0.000 0.000 0.515 32 V N 1.247 121.132 119.914 -0.050 0.000 2.287 32 V HA -0.334 3.767 4.120 -0.032 0.000 0.248 32 V C 2.501 178.472 176.094 -0.205 0.000 1.053 32 V CA 2.445 64.659 62.300 -0.144 0.000 1.027 32 V CB -0.703 31.191 31.823 0.119 0.000 0.646 32 V HN 0.388 8.578 8.190 -0.000 0.000 0.447 33 K N -0.160 120.179 120.400 -0.102 0.000 2.097 33 K HA -0.199 4.102 4.320 -0.032 0.000 0.205 33 K C 2.331 178.832 176.600 -0.165 0.000 1.050 33 K CA 1.421 57.643 56.287 -0.109 0.000 0.938 33 K CB -0.106 32.368 32.500 -0.045 0.000 0.718 33 K HN 0.327 8.577 8.250 -0.000 0.000 0.442 34 K N -0.252 120.035 120.400 -0.187 0.000 2.097 34 K HA -0.079 4.222 4.320 -0.032 0.000 0.205 34 K C 1.685 178.131 176.600 -0.257 0.000 1.050 34 K CA 1.637 57.814 56.287 -0.183 0.000 0.938 34 K CB 0.107 32.518 32.500 -0.148 0.000 0.718 34 K HN 0.131 8.381 8.250 -0.000 0.000 0.442 35 T N -0.127 114.159 114.554 -0.446 0.000 2.896 35 T HA -0.083 4.248 4.350 -0.032 0.000 0.263 35 T C 1.744 176.109 174.700 -0.558 0.000 1.050 35 T CA 1.708 63.487 62.100 -0.536 0.000 1.140 35 T CB -0.115 68.234 68.868 -0.866 0.000 0.877 35 T HN 0.472 8.712 8.240 -0.000 0.000 0.457 36 T N -0.861 113.325 114.554 -0.614 0.000 3.065 36 T HA 0.285 4.616 4.350 -0.032 0.000 0.252 36 T C 0.783 175.372 174.700 -0.185 0.000 1.099 36 T CA -0.269 61.418 62.100 -0.689 0.000 1.063 36 T CB -0.370 68.103 68.868 -0.659 0.000 0.948 36 T HN 0.040 8.280 8.240 -0.000 0.000 0.506 37 M N 2.770 122.283 119.600 -0.144 0.000 2.290 37 M HA 0.389 4.850 4.480 -0.032 0.000 0.356 37 M C 1.415 177.669 176.300 -0.076 0.000 1.448 37 M CA 0.388 55.634 55.300 -0.090 0.000 0.993 37 M CB -0.846 31.700 32.600 -0.090 0.000 1.934 37 M HN 0.621 8.911 8.290 -0.000 0.000 0.461 38 G N 3.054 111.782 108.800 -0.120 0.000 2.159 38 G HA2 -0.206 3.735 3.960 -0.032 0.000 0.256 38 G HA3 -0.206 3.735 3.960 -0.032 0.000 0.256 38 G C -0.058 174.619 174.900 -0.372 0.000 0.977 38 G CA 0.248 45.210 45.100 -0.230 0.000 0.652 38 G HN 0.885 9.175 8.290 -0.000 0.000 0.531 39 H N -0.154 118.948 119.070 0.053 0.000 2.637 39 H HA 0.396 4.933 4.556 -0.032 0.000 0.363 39 H C -2.598 172.798 175.328 0.113 0.000 1.131 39 H CA -1.851 54.281 56.048 0.140 0.000 1.183 39 H CB 2.115 32.095 29.762 0.365 0.000 1.637 39 H HN 0.016 8.296 8.280 -0.000 0.000 0.531 40 P HA -0.035 4.385 4.420 -0.000 0.000 0.266 40 P C -0.482 176.890 177.300 0.120 0.000 1.195 40 P CA -0.227 62.939 63.100 0.111 0.000 0.768 40 P CB 0.581 32.334 31.700 0.089 0.000 0.838 41 L N 4.917 126.138 121.223 -0.004 0.000 2.287 41 L HA 0.331 4.652 4.340 -0.032 0.000 0.287 41 L C -0.216 176.618 176.870 -0.060 0.000 1.022 41 L CA -0.197 54.598 54.840 -0.076 0.000 0.814 41 L CB 0.603 42.458 42.059 -0.341 0.000 1.217 41 L HN 0.250 8.480 8.230 -0.000 0.000 0.420 42 I N 5.681 126.236 120.570 -0.025 0.000 2.307 42 I HA 0.408 4.559 4.170 -0.032 0.000 0.289 42 I C 0.082 176.169 176.117 -0.050 0.000 1.021 42 I CA -0.286 60.959 61.300 -0.091 0.000 1.224 42 I CB 0.769 38.611 38.000 -0.262 0.000 1.376 42 I HN 0.595 8.805 8.210 -0.000 0.000 0.470 43 M N 3.755 123.336 119.600 -0.032 0.000 2.464 43 M HA 0.727 5.188 4.480 -0.032 0.000 0.308 43 M C 0.151 176.436 176.300 -0.025 0.000 1.127 43 M CA -0.715 54.587 55.300 0.003 0.000 0.913 43 M CB 2.065 34.731 32.600 0.110 0.000 1.689 43 M HN 0.426 8.716 8.290 -0.000 0.000 0.445 44 G N 1.497 110.265 108.800 -0.053 0.000 2.554 44 G HA2 0.120 4.061 3.960 -0.032 0.000 0.238 44 G HA3 0.120 4.061 3.960 -0.032 0.000 0.238 44 G C 0.645 175.524 174.900 -0.036 0.000 1.259 44 G CA -0.413 44.652 45.100 -0.059 0.000 0.843 44 G HN 0.950 9.240 8.290 -0.000 0.000 0.582 45 R N 1.053 121.497 120.500 -0.094 0.000 2.096 45 R HA -0.108 4.213 4.340 -0.032 0.000 0.240 45 R C 2.299 178.598 176.300 -0.002 0.000 1.139 45 R CA 1.837 57.866 56.100 -0.119 0.000 0.952 45 R CB -0.443 29.666 30.300 -0.318 0.000 0.854 45 R HN 0.668 8.938 8.270 -0.000 0.000 0.436 46 K N 0.188 120.570 120.400 -0.029 0.000 2.032 46 K HA -0.174 4.127 4.320 -0.032 0.000 0.209 46 K C 1.986 178.584 176.600 -0.003 0.000 1.048 46 K CA 1.642 57.921 56.287 -0.013 0.000 0.927 46 K CB -0.330 32.152 32.500 -0.029 0.000 0.712 46 K HN 0.160 8.410 8.250 -0.000 0.000 0.441 47 N N 0.801 119.498 118.700 -0.004 0.000 2.069 47 N HA -0.228 4.493 4.740 -0.032 0.000 0.191 47 N C 1.694 177.230 175.510 0.043 0.000 1.031 47 N CA 1.414 54.467 53.050 0.004 0.000 0.852 47 N CB -0.376 38.110 38.487 -0.003 0.000 1.018 47 N HN 0.231 8.611 8.380 -0.000 0.000 0.423 48 Y N 1.258 121.554 120.300 -0.007 0.000 2.145 48 Y HA -0.109 4.423 4.550 -0.029 0.000 0.286 48 Y C 2.080 177.993 175.900 0.022 0.000 1.145 48 Y CA 1.990 60.098 58.100 0.013 0.000 1.148 48 Y CB -0.405 38.070 38.460 0.025 0.000 0.981 48 Y HN 0.206 8.486 8.280 -0.000 0.000 0.507 49 E N -0.090 120.094 120.200 -0.026 0.000 2.153 49 E HA -0.199 4.132 4.350 -0.032 0.000 0.194 49 E C 2.321 178.825 176.600 -0.160 0.000 0.988 49 E CA 0.845 57.192 56.400 -0.088 0.000 0.811 49 E CB -0.294 29.452 29.700 0.077 0.000 0.746 49 E HN 0.605 8.965 8.360 -0.000 0.000 0.466 50 A N 1.064 123.810 122.820 -0.123 0.000 1.902 50 A HA -0.179 4.122 4.320 -0.032 0.000 0.217 50 A C 2.141 179.632 177.584 -0.155 0.000 1.181 50 A CA 1.113 53.079 52.037 -0.117 0.000 0.623 50 A CB -0.526 18.418 19.000 -0.093 0.000 0.818 50 A HN 0.141 8.291 8.150 -0.000 0.000 0.443 51 I N -1.396 119.052 120.570 -0.203 0.000 2.202 51 I HA -0.061 4.090 4.170 -0.032 0.000 0.242 51 I C 2.162 178.112 176.117 -0.278 0.000 1.091 51 I CA 1.295 62.469 61.300 -0.210 0.000 1.368 51 I CB -0.438 37.450 38.000 -0.187 0.000 1.058 51 I HN 0.512 8.722 8.210 -0.000 0.000 0.410 52 G N 0.765 109.279 108.800 -0.478 0.000 2.217 52 G HA2 -0.285 3.656 3.960 -0.032 0.000 0.246 52 G HA3 -0.285 3.656 3.960 -0.032 0.000 0.246 52 G C 0.537 175.236 174.900 -0.335 0.000 0.990 52 G CA 0.249 45.121 45.100 -0.379 0.000 0.627 52 G HN 0.420 8.710 8.290 -0.000 0.000 0.522 53 R N 0.405 120.704 120.500 -0.335 0.000 2.626 53 R HA 0.516 4.837 4.340 -0.032 0.000 0.274 53 R C -2.972 173.371 176.300 0.072 0.000 1.031 53 R CA -1.846 54.214 56.100 -0.067 0.000 0.898 53 R CB 1.814 32.084 30.300 -0.051 0.000 1.222 53 R HN 0.003 8.273 8.270 -0.000 0.000 0.455 54 P HA 0.027 4.447 4.420 -0.000 0.000 0.264 54 P C -0.720 176.608 177.300 0.047 0.000 1.193 54 P CA 0.226 63.420 63.100 0.157 0.000 0.763 54 P CB 0.381 32.132 31.700 0.085 0.000 0.810 55 L N 6.248 127.477 121.223 0.010 0.000 2.319 55 L HA 0.309 4.630 4.340 -0.032 0.000 0.280 55 L C -1.648 175.189 176.870 -0.054 0.000 1.099 55 L CA -2.066 52.745 54.840 -0.048 0.000 0.828 55 L CB 0.448 42.436 42.059 -0.118 0.000 1.150 55 L HN 0.228 8.458 8.230 -0.000 0.000 0.442 56 P HA 0.068 4.488 4.420 -0.000 0.000 0.272 56 P C 0.721 177.987 177.300 -0.056 0.000 1.223 56 P CA 0.256 63.331 63.100 -0.042 0.000 0.784 56 P CB 1.080 32.760 31.700 -0.033 0.000 0.923 57 G N 1.344 110.114 108.800 -0.050 0.000 2.162 57 G HA2 -0.255 3.686 3.960 -0.032 0.000 0.260 57 G HA3 -0.255 3.686 3.960 -0.032 0.000 0.260 57 G C 0.140 175.000 174.900 -0.065 0.000 0.976 57 G CA 0.068 45.134 45.100 -0.057 0.000 0.655 57 G HN 0.684 8.974 8.290 -0.000 0.000 0.533 58 R N -0.962 119.499 120.500 -0.065 0.000 2.651 58 R HA 0.519 4.840 4.340 -0.032 0.000 0.278 58 R C -0.033 176.235 176.300 -0.052 0.000 1.010 58 R CA -1.035 55.028 56.100 -0.062 0.000 0.896 58 R CB 1.220 31.464 30.300 -0.092 0.000 1.211 58 R HN 0.171 8.441 8.270 -0.000 0.000 0.456 59 R N 1.786 122.266 120.500 -0.033 0.000 2.399 59 R HA 0.081 4.402 4.340 -0.032 0.000 0.324 59 R C -0.634 175.636 176.300 -0.050 0.000 1.030 59 R CA -0.003 56.078 56.100 -0.031 0.000 0.984 59 R CB 0.044 30.338 30.300 -0.010 0.000 0.961 59 R HN 0.366 8.636 8.270 -0.000 0.000 0.433 60 N N 3.523 122.184 118.700 -0.064 0.000 2.408 60 N HA 0.230 4.951 4.740 -0.032 0.000 0.257 60 N C -0.715 174.736 175.510 -0.099 0.000 1.064 60 N CA -0.038 52.961 53.050 -0.085 0.000 0.952 60 N CB 0.919 39.362 38.487 -0.073 0.000 1.093 60 N HN 0.385 8.765 8.380 -0.000 0.000 0.490 61 I N 3.162 123.676 120.570 -0.093 0.000 2.382 61 I HA 0.385 4.536 4.170 -0.032 0.000 0.286 61 I C -0.345 175.704 176.117 -0.113 0.000 1.002 61 I CA -0.604 60.637 61.300 -0.097 0.000 1.135 61 I CB 1.179 39.141 38.000 -0.064 0.000 1.288 61 I HN 0.262 8.472 8.210 -0.000 0.000 0.448 62 I N 6.761 127.241 120.570 -0.149 0.000 2.336 62 I HA 0.316 4.468 4.170 -0.032 0.000 0.292 62 I C -0.310 175.701 176.117 -0.175 0.000 0.991 62 I CA -0.872 60.336 61.300 -0.153 0.000 1.227 62 I CB 1.649 39.538 38.000 -0.186 0.000 1.366 62 I HN 0.178 8.388 8.210 -0.000 0.000 0.466 63 V N 5.104 124.933 119.914 -0.142 0.000 2.383 63 V HA 0.517 4.618 4.120 -0.032 0.000 0.275 63 V C 0.151 176.132 176.094 -0.190 0.000 1.036 63 V CA -0.149 62.066 62.300 -0.141 0.000 0.889 63 V CB 1.142 32.950 31.823 -0.025 0.000 0.985 63 V HN 0.856 9.046 8.190 -0.000 0.000 0.459 64 T N 4.060 118.478 114.554 -0.227 0.000 2.889 64 T HA 0.397 4.728 4.350 -0.032 0.000 0.315 64 T C 0.489 175.168 174.700 -0.035 0.000 1.291 64 T CA -0.663 61.314 62.100 -0.205 0.000 1.028 64 T CB 1.804 70.421 68.868 -0.419 0.000 1.235 64 T HN 0.596 8.836 8.240 -0.000 0.000 0.491 65 R N 1.377 121.870 120.500 -0.012 0.000 2.297 65 R HA 0.166 4.487 4.340 -0.032 0.000 0.197 65 R C 0.631 176.977 176.300 0.076 0.000 0.943 65 R CA 0.025 56.155 56.100 0.049 0.000 1.038 65 R CB -0.122 30.178 30.300 0.001 0.000 0.957 65 R HN 0.534 8.804 8.270 -0.000 0.000 0.484 66 N N 1.801 120.544 118.700 0.072 0.000 2.406 66 N HA -0.063 4.658 4.740 -0.032 0.000 0.265 66 N C 0.640 176.243 175.510 0.156 0.000 1.203 66 N CA -0.132 52.974 53.050 0.092 0.000 0.945 66 N CB 0.603 39.141 38.487 0.085 0.000 1.165 66 N HN 0.004 8.384 8.380 -0.000 0.000 0.485 67 E N 2.280 122.496 120.200 0.027 0.000 2.478 67 E HA -0.055 4.276 4.350 -0.032 0.000 0.198 67 E C 1.064 177.681 176.600 0.029 0.000 1.046 67 E CA 0.353 56.695 56.400 -0.096 0.000 0.870 67 E CB 0.261 29.873 29.700 -0.147 0.000 0.818 67 E HN 0.745 9.105 8.360 -0.000 0.000 0.527 68 G N -0.253 108.615 108.800 0.113 0.000 3.651 68 G HA2 -0.019 3.922 3.960 -0.032 0.000 0.279 68 G HA3 -0.019 3.922 3.960 -0.032 0.000 0.279 68 G C -0.263 174.771 174.900 0.223 0.000 1.024 68 G CA -0.444 44.760 45.100 0.173 0.000 0.813 68 G HN 0.078 8.368 8.290 -0.000 0.000 0.518 69 Y N 2.564 122.867 120.300 0.004 0.000 2.402 69 Y HA 0.415 4.946 4.550 -0.032 0.000 0.333 69 Y C 0.047 175.786 175.900 -0.268 0.000 1.076 69 Y CA -0.127 57.948 58.100 -0.042 0.000 1.299 69 Y CB 0.243 38.677 38.460 -0.043 0.000 1.197 69 Y HN 0.198 8.478 8.280 -0.000 0.000 0.517 70 H N 4.176 123.007 119.070 -0.399 0.000 2.894 70 H HA 0.589 5.126 4.556 -0.031 0.000 0.367 70 H C -1.492 173.570 175.328 -0.442 0.000 1.144 70 H CA -0.813 55.059 56.048 -0.293 0.000 1.180 70 H CB 2.053 31.727 29.762 -0.146 0.000 1.758 70 H HN 0.514 8.794 8.280 -0.000 0.000 0.541 71 V N 2.292 122.086 119.914 -0.200 0.000 2.733 71 V HA 0.168 4.269 4.120 -0.032 0.000 0.306 71 V C -0.461 175.582 176.094 -0.086 0.000 1.084 71 V CA -0.674 61.520 62.300 -0.175 0.000 0.905 71 V CB 2.159 33.836 31.823 -0.244 0.000 1.010 71 V HN 0.860 9.050 8.190 -0.000 0.000 0.424 72 E N 4.171 124.345 120.200 -0.043 0.000 2.480 72 E HA 0.404 4.735 4.350 -0.032 0.000 0.258 72 E C 1.110 177.699 176.600 -0.018 0.000 0.984 72 E CA 1.311 57.698 56.400 -0.022 0.000 0.930 72 E CB 0.577 30.271 29.700 -0.011 0.000 0.936 72 E HN 1.571 9.931 8.360 -0.000 0.000 0.466 73 G N 2.901 111.689 108.800 -0.021 0.000 2.143 73 G HA2 -0.275 3.666 3.960 -0.032 0.000 0.248 73 G HA3 -0.275 3.666 3.960 -0.032 0.000 0.248 73 G C -0.169 174.706 174.900 -0.041 0.000 0.991 73 G CA 0.007 45.095 45.100 -0.020 0.000 0.689 73 G HN 0.585 8.875 8.290 -0.000 0.000 0.522 74 C N -0.316 118.941 119.300 -0.072 0.000 2.898 74 C HA 0.699 5.140 4.460 -0.032 0.000 0.304 74 C C 0.113 175.044 174.990 -0.097 0.000 1.237 74 C CA -1.074 57.873 59.018 -0.118 0.000 1.529 74 C CB 2.003 29.595 27.740 -0.247 0.000 2.021 74 C HN 0.533 8.763 8.230 -0.000 0.000 0.474 75 E N 0.613 120.755 120.200 -0.097 0.000 2.214 75 E HA 0.596 4.927 4.350 -0.032 0.000 0.274 75 E C -1.253 175.277 176.600 -0.117 0.000 0.977 75 E CA -0.472 55.880 56.400 -0.080 0.000 0.827 75 E CB 1.713 31.381 29.700 -0.053 0.000 1.130 75 E HN 0.376 8.736 8.360 -0.000 0.000 0.394 76 V N 2.000 121.837 119.914 -0.129 0.000 2.409 76 V HA 0.570 4.672 4.120 -0.032 0.000 0.291 76 V C -0.176 175.729 176.094 -0.315 0.000 1.020 76 V CA -0.555 61.616 62.300 -0.214 0.000 0.848 76 V CB 1.250 32.950 31.823 -0.205 0.000 0.990 76 V HN 0.795 8.985 8.190 -0.000 0.000 0.430 77 A N 2.816 125.423 122.820 -0.355 0.000 2.322 77 A HA 0.818 5.119 4.320 -0.032 0.000 0.327 77 A C -0.107 177.145 177.584 -0.553 0.000 1.134 77 A CA -0.382 51.453 52.037 -0.337 0.000 0.831 77 A CB 0.835 19.756 19.000 -0.132 0.000 1.288 77 A HN 1.001 9.151 8.150 -0.000 0.000 0.472 78 H N -0.551 118.485 119.070 -0.056 0.000 3.233 78 H HA 0.358 4.895 4.556 -0.032 0.000 0.263 78 H C -0.023 175.256 175.328 -0.081 0.000 1.168 78 H CA 0.652 56.660 56.048 -0.067 0.000 1.159 78 H CB 0.679 30.407 29.762 -0.057 0.000 1.593 78 H HN 0.732 9.012 8.280 -0.000 0.000 0.580 79 S N -1.580 114.105 115.700 -0.024 0.000 2.587 79 S HA 0.187 4.638 4.470 -0.032 0.000 0.269 79 S C 0.561 175.026 174.600 -0.225 0.000 1.154 79 S CA -0.557 57.577 58.200 -0.110 0.000 0.824 79 S CB 1.065 64.218 63.200 -0.079 0.000 1.118 79 S HN -0.137 8.173 8.310 -0.000 0.000 0.462 80 V N 1.665 121.326 119.914 -0.422 0.000 2.282 80 V HA -0.164 3.937 4.120 -0.032 0.000 0.249 80 V C 2.647 178.305 176.094 -0.726 0.000 1.057 80 V CA 2.371 64.197 62.300 -0.790 0.000 1.032 80 V CB -0.932 30.295 31.823 -0.994 0.000 0.645 80 V HN 0.897 9.087 8.190 -0.000 0.000 0.447 81 E N -0.252 119.707 120.200 -0.401 0.000 2.077 81 E HA -0.258 4.073 4.350 -0.032 0.000 0.193 81 E C 2.197 178.754 176.600 -0.071 0.000 0.989 81 E CA 1.349 57.642 56.400 -0.178 0.000 0.800 81 E CB -0.227 29.442 29.700 -0.052 0.000 0.746 81 E HN 0.744 9.104 8.360 -0.000 0.000 0.452 82 E N 0.755 120.913 120.200 -0.070 0.000 2.110 82 E HA -0.141 4.190 4.350 -0.032 0.000 0.193 82 E C 2.162 178.763 176.600 0.003 0.000 0.988 82 E CA 0.978 57.374 56.400 -0.007 0.000 0.804 82 E CB 0.215 29.925 29.700 0.017 0.000 0.745 82 E HN -0.009 8.351 8.360 -0.000 0.000 0.458 83 V N 0.674 120.562 119.914 -0.043 0.000 2.287 83 V HA -0.269 3.832 4.120 -0.032 0.000 0.248 83 V C 2.088 178.266 176.094 0.141 0.000 1.053 83 V CA 1.920 64.231 62.300 0.018 0.000 1.027 83 V CB -0.693 31.167 31.823 0.061 0.000 0.646 83 V HN 0.366 8.556 8.190 -0.000 0.000 0.447 84 F N 0.101 120.064 119.950 0.023 0.000 2.216 84 F HA -0.216 4.293 4.527 -0.030 0.000 0.300 84 F C 2.598 178.402 175.800 0.008 0.000 1.085 84 F CA 1.298 59.298 58.000 -0.000 0.000 1.326 84 F CB -0.113 38.865 39.000 -0.038 0.000 1.027 84 F HN 0.233 8.533 8.300 -0.000 0.000 0.497 85 E N 1.358 121.672 120.200 0.190 0.000 2.028 85 E HA -0.178 4.153 4.350 -0.032 0.000 0.191 85 E C 2.023 178.678 176.600 0.092 0.000 0.988 85 E CA 1.242 57.708 56.400 0.111 0.000 0.799 85 E CB -0.513 29.232 29.700 0.074 0.000 0.755 85 E HN 0.363 8.723 8.360 -0.000 0.000 0.447 86 L N -0.508 120.765 121.223 0.083 0.000 2.187 86 L HA -0.160 4.161 4.340 -0.032 0.000 0.213 86 L C 1.539 178.454 176.870 0.075 0.000 1.100 86 L CA 0.798 55.676 54.840 0.063 0.000 0.765 86 L CB -0.078 42.006 42.059 0.041 0.000 0.904 86 L HN 0.294 8.524 8.230 -0.000 0.000 0.437 87 C N -1.262 118.104 119.300 0.110 0.000 2.760 87 C HA 0.092 4.533 4.460 -0.032 0.000 0.293 87 C C 2.226 177.280 174.990 0.107 0.000 1.383 87 C CA -0.862 58.224 59.018 0.113 0.000 1.771 87 C CB -0.633 27.192 27.740 0.142 0.000 2.353 87 C HN 0.359 8.589 8.230 -0.000 0.000 0.578 88 K N 1.857 122.315 120.400 0.095 0.000 2.059 88 K HA -0.166 4.135 4.320 -0.032 0.000 0.212 88 K C 1.236 177.893 176.600 0.096 0.000 1.050 88 K CA 1.444 57.778 56.287 0.078 0.000 0.927 88 K CB 0.073 32.616 32.500 0.072 0.000 0.714 88 K HN 0.496 8.746 8.250 -0.000 0.000 0.447 89 N N 0.618 119.371 118.700 0.088 0.000 2.236 89 N HA 0.000 4.721 4.740 -0.032 0.000 0.196 89 N C -0.477 175.082 175.510 0.081 0.000 1.114 89 N CA 0.269 53.370 53.050 0.085 0.000 0.859 89 N CB 0.493 39.019 38.487 0.065 0.000 0.982 89 N HN 0.151 8.531 8.380 -0.000 0.000 0.493 90 E N 0.926 121.179 120.200 0.088 0.000 2.383 90 E HA -0.029 4.302 4.350 -0.032 0.000 0.264 90 E C 0.950 177.613 176.600 0.105 0.000 1.050 90 E CA 0.054 56.512 56.400 0.098 0.000 0.896 90 E CB 1.527 31.291 29.700 0.106 0.000 0.982 90 E HN 0.165 8.525 8.360 -0.000 0.000 0.424 91 E N 2.160 122.438 120.200 0.130 0.000 2.016 91 E HA -0.126 4.206 4.350 -0.032 0.000 0.190 91 E C 0.014 176.667 176.600 0.089 0.000 0.985 91 E CA 1.271 57.747 56.400 0.127 0.000 0.802 91 E CB 0.363 30.176 29.700 0.188 0.000 0.762 91 E HN 0.494 8.854 8.360 -0.000 0.000 0.448 92 E N -0.354 119.902 120.200 0.094 0.000 2.321 92 E HA 0.333 4.664 4.350 -0.032 0.000 0.281 92 E C -1.156 175.376 176.600 -0.114 0.000 0.910 92 E CA -0.594 55.741 56.400 -0.108 0.000 0.770 92 E CB 1.083 30.575 29.700 -0.348 0.000 1.225 92 E HN 0.274 8.634 8.360 -0.000 0.000 0.417 93 I N -0.147 120.327 120.570 -0.160 0.000 2.648 93 I HA 0.604 4.755 4.170 -0.032 0.000 0.304 93 I C -1.162 174.791 176.117 -0.273 0.000 1.009 93 I CA -0.962 60.286 61.300 -0.086 0.000 1.114 93 I CB 1.297 39.310 38.000 0.023 0.000 1.293 93 I HN 0.323 8.533 8.210 -0.000 0.000 0.449 94 F N 5.270 125.267 119.950 0.080 0.000 2.347 94 F HA 0.466 4.973 4.527 -0.033 0.000 0.366 94 F C 0.039 175.913 175.800 0.125 0.000 1.107 94 F CA -0.796 57.289 58.000 0.141 0.000 1.058 94 F CB 1.282 40.365 39.000 0.139 0.000 1.236 94 F HN 0.220 8.520 8.300 -0.000 0.000 0.456 95 I N 4.355 125.072 120.570 0.246 0.000 2.517 95 I HA -0.092 4.059 4.170 -0.032 0.000 0.285 95 I C 0.504 176.755 176.117 0.224 0.000 1.106 95 I CA 0.458 61.785 61.300 0.045 0.000 1.402 95 I CB -0.248 37.677 38.000 -0.125 0.000 1.399 95 I HN 0.630 8.840 8.210 -0.000 0.000 0.535 96 F N 4.353 124.250 119.950 -0.089 0.000 2.682 96 F HA 0.448 4.955 4.527 -0.034 0.000 0.308 96 F C 1.130 176.785 175.800 -0.242 0.000 1.093 96 F CA 0.587 58.572 58.000 -0.024 0.000 1.244 96 F CB 0.561 39.551 39.000 -0.016 0.000 1.052 96 F HN 0.696 8.996 8.300 -0.000 0.000 0.573 97 G N 0.042 108.393 108.800 -0.749 0.000 2.592 97 G HA2 0.169 4.110 3.960 -0.032 0.000 0.684 97 G HA3 0.169 4.110 3.960 -0.032 0.000 0.684 97 G C 0.223 174.812 174.900 -0.519 0.000 1.291 97 G CA -0.681 43.675 45.100 -1.239 0.000 0.891 97 G HN 0.563 8.853 8.290 -0.000 0.000 0.544 98 G N -1.108 107.467 108.800 -0.375 0.000 2.975 98 G HA2 0.680 4.621 3.960 -0.032 0.000 0.159 98 G HA3 0.680 4.621 3.960 -0.032 0.000 0.159 98 G C 1.754 176.479 174.900 -0.293 0.000 1.525 98 G CA 1.580 46.475 45.100 -0.342 0.000 1.075 98 G HN 2.018 10.308 8.290 -0.000 0.000 0.574 99 A N -0.915 121.946 122.820 0.068 0.000 1.883 99 A HA -0.107 4.194 4.320 -0.032 0.000 0.217 99 A C 2.322 179.986 177.584 0.134 0.000 1.186 99 A CA 2.195 54.372 52.037 0.232 0.000 0.624 99 A CB -0.704 18.422 19.000 0.211 0.000 0.822 99 A HN 0.608 8.758 8.150 -0.000 0.000 0.444 100 Q N -1.287 118.540 119.800 0.046 0.000 2.084 100 Q HA -0.150 4.171 4.340 -0.032 0.000 0.202 100 Q C 1.965 177.992 176.000 0.044 0.000 0.978 100 Q CA 1.412 57.238 55.803 0.038 0.000 0.844 100 Q CB -0.282 28.460 28.738 0.007 0.000 0.898 100 Q HN 0.621 8.891 8.270 -0.000 0.000 0.426 101 I N -0.299 120.262 120.570 -0.016 0.000 2.353 101 I HA -0.182 3.969 4.170 -0.032 0.000 0.248 101 I C 1.672 177.879 176.117 0.150 0.000 1.119 101 I CA 0.958 62.282 61.300 0.039 0.000 1.417 101 I CB -0.218 37.742 38.000 -0.066 0.000 1.078 101 I HN 0.050 8.260 8.210 -0.000 0.000 0.421 102 F N 0.853 120.857 119.950 0.090 0.000 2.134 102 F HA -0.227 4.280 4.527 -0.034 0.000 0.299 102 F C 2.380 178.331 175.800 0.253 0.000 1.097 102 F CA 1.258 59.290 58.000 0.054 0.000 1.264 102 F CB -1.129 37.900 39.000 0.049 0.000 1.001 102 F HN 0.125 8.425 8.300 -0.000 0.000 0.479 103 D N 0.271 120.867 120.400 0.327 0.000 2.087 103 D HA -0.197 4.424 4.640 -0.032 0.000 0.192 103 D C 2.674 179.102 176.300 0.212 0.000 0.993 103 D CA 1.053 55.178 54.000 0.209 0.000 0.828 103 D CB -0.803 40.067 40.800 0.116 0.000 0.968 103 D HN 0.178 8.548 8.370 -0.000 0.000 0.448 104 L N -0.459 120.861 121.223 0.162 0.000 2.021 104 L HA -0.238 4.083 4.340 -0.032 0.000 0.215 104 L C 2.057 178.949 176.870 0.038 0.000 1.074 104 L CA 1.415 56.265 54.840 0.016 0.000 0.760 104 L CB -0.269 41.717 42.059 -0.123 0.000 0.889 104 L HN 0.038 8.268 8.230 -0.000 0.000 0.433 105 F N -1.823 118.338 119.950 0.353 0.000 2.727 105 F HA -0.013 4.493 4.527 -0.035 0.000 0.302 105 F C 1.713 177.889 175.800 0.628 0.000 1.097 105 F CA -0.259 58.061 58.000 0.533 0.000 1.330 105 F CB 0.075 39.385 39.000 0.517 0.000 1.084 105 F HN -0.020 8.280 8.300 -0.000 0.000 0.578 106 L N 1.971 123.555 121.223 0.603 0.000 2.042 106 L HA -0.089 4.232 4.340 -0.032 0.000 0.210 106 L C -0.683 176.266 176.870 0.131 0.000 1.076 106 L CA 2.192 57.227 54.840 0.326 0.000 0.749 106 L CB -1.664 40.517 42.059 0.204 0.000 0.893 106 L HN -0.093 8.137 8.230 -0.000 0.000 0.432 107 P HA -0.145 4.275 4.420 -0.000 0.000 0.226 107 P C 0.272 177.400 177.300 -0.288 0.000 1.146 107 P CA 1.493 64.451 63.100 -0.237 0.000 0.773 107 P CB -0.117 31.277 31.700 -0.510 0.000 0.772 108 Y N -2.630 117.806 120.300 0.228 0.000 2.481 108 Y HA 0.133 4.663 4.550 -0.033 0.000 0.247 108 Y C 0.898 176.945 175.900 0.245 0.000 1.151 108 Y CA -0.547 57.720 58.100 0.279 0.000 1.238 108 Y CB -0.218 38.465 38.460 0.372 0.000 1.179 108 Y HN -0.341 7.939 8.280 -0.000 0.000 0.524 109 V N 2.170 122.241 119.914 0.261 0.000 2.599 109 V HA -0.050 4.051 4.120 -0.032 0.000 0.300 109 V C 0.394 176.628 176.094 0.233 0.000 1.034 109 V CA 0.300 62.687 62.300 0.145 0.000 1.115 109 V CB 0.758 32.448 31.823 -0.221 0.000 0.934 109 V HN 0.334 8.524 8.190 -0.000 0.000 0.485 110 D N 2.479 123.003 120.400 0.207 0.000 2.463 110 D HA 0.142 4.763 4.640 -0.032 0.000 0.237 110 D C 0.636 176.988 176.300 0.086 0.000 1.013 110 D CA 0.509 54.549 54.000 0.066 0.000 0.910 110 D CB 0.983 41.824 40.800 0.069 0.000 1.080 110 D HN 0.564 8.934 8.370 -0.000 0.000 0.498 111 K N 0.439 121.002 120.400 0.272 0.000 2.464 111 K HA 0.440 4.741 4.320 -0.032 0.000 0.253 111 K C -1.974 174.853 176.600 0.378 0.000 0.933 111 K CA -0.743 55.728 56.287 0.307 0.000 0.801 111 K CB 2.275 34.855 32.500 0.134 0.000 1.271 111 K HN -0.139 8.111 8.250 -0.000 0.000 0.430 112 L N 4.346 125.775 121.223 0.344 0.000 2.372 112 L HA 0.444 4.765 4.340 -0.032 0.000 0.274 112 L C -1.972 175.037 176.870 0.231 0.000 0.988 112 L CA -0.268 54.758 54.840 0.310 0.000 0.833 112 L CB 0.957 43.097 42.059 0.136 0.000 1.236 112 L HN 0.551 8.781 8.230 -0.000 0.000 0.410 113 Y N 6.361 126.900 120.300 0.399 0.000 2.504 113 Y HA 0.530 5.061 4.550 -0.033 0.000 0.339 113 Y C -0.016 176.078 175.900 0.322 0.000 0.974 113 Y CA -0.369 57.970 58.100 0.400 0.000 1.232 113 Y CB 1.030 39.746 38.460 0.427 0.000 1.108 113 Y HN 0.535 8.815 8.280 -0.000 0.000 0.509 114 I N 2.906 123.728 120.570 0.418 0.000 2.418 114 I HA 0.412 4.563 4.170 -0.032 0.000 0.287 114 I C -0.607 175.705 176.117 0.324 0.000 1.008 114 I CA -0.236 61.214 61.300 0.250 0.000 1.104 114 I CB 1.068 39.129 38.000 0.102 0.000 1.264 114 I HN 0.414 8.624 8.210 -0.000 0.000 0.438 115 T N 7.086 121.790 114.554 0.251 0.000 2.771 115 T HA 0.323 4.654 4.350 -0.032 0.000 0.291 115 T C -0.362 174.416 174.700 0.130 0.000 0.954 115 T CA -0.481 61.751 62.100 0.220 0.000 1.045 115 T CB 0.572 69.554 68.868 0.191 0.000 0.917 115 T HN 0.456 8.696 8.240 -0.000 0.000 0.484 116 K N 3.359 123.889 120.400 0.217 0.000 2.240 116 K HA 0.500 4.801 4.320 -0.032 0.000 0.271 116 K C -0.558 176.180 176.600 0.229 0.000 1.018 116 K CA -0.466 55.936 56.287 0.191 0.000 0.874 116 K CB 1.375 34.026 32.500 0.252 0.000 1.098 116 K HN 0.526 8.776 8.250 -0.000 0.000 0.458 117 I N 3.249 123.864 120.570 0.075 0.000 2.339 117 I HA 0.141 4.292 4.170 -0.032 0.000 0.290 117 I C 0.252 176.505 176.117 0.226 0.000 0.994 117 I CA -0.626 60.700 61.300 0.043 0.000 1.191 117 I CB 0.978 38.714 38.000 -0.439 0.000 1.343 117 I HN 0.538 8.748 8.210 -0.000 0.000 0.458 118 H N 5.934 125.053 119.070 0.082 0.000 2.998 118 H HA 0.213 4.749 4.556 -0.033 0.000 0.241 118 H C -0.725 174.662 175.328 0.099 0.000 1.852 118 H CA -0.171 55.932 56.048 0.091 0.000 1.419 118 H CB -0.183 29.657 29.762 0.130 0.000 1.793 118 H HN 0.527 8.807 8.280 -0.000 0.000 0.553 119 H N 0.346 119.397 119.070 -0.032 0.000 3.068 119 H HA 0.397 4.932 4.556 -0.035 0.000 0.342 119 H C -1.598 173.562 175.328 -0.280 0.000 1.284 119 H CA -0.581 55.318 56.048 -0.248 0.000 1.181 119 H CB 1.263 30.673 29.762 -0.586 0.000 1.898 119 H HN 0.395 8.675 8.280 -0.000 0.000 0.540 120 A N 4.297 126.650 122.820 -0.779 0.000 2.582 120 A HA 0.452 4.753 4.320 -0.032 0.000 0.336 120 A C -1.137 176.212 177.584 -0.392 0.000 1.445 120 A CA -0.400 51.397 52.037 -0.400 0.000 0.997 120 A CB -0.859 17.979 19.000 -0.269 0.000 1.148 120 A HN 0.409 8.559 8.150 -0.000 0.000 0.514 121 F N 0.504 120.474 119.950 0.034 0.000 2.382 121 F HA 0.373 4.884 4.527 -0.027 0.000 0.331 121 F C 0.989 176.829 175.800 0.066 0.000 1.121 121 F CA -0.136 57.944 58.000 0.133 0.000 1.183 121 F CB 0.957 40.093 39.000 0.227 0.000 1.207 121 F HN 0.528 8.828 8.300 -0.000 0.000 0.555 122 E N 0.855 121.214 120.200 0.266 0.000 2.316 122 E HA 0.519 4.850 4.350 -0.032 0.000 0.275 122 E C -0.038 176.625 176.600 0.105 0.000 1.029 122 E CA 0.080 56.571 56.400 0.151 0.000 0.871 122 E CB 0.834 30.607 29.700 0.121 0.000 1.022 122 E HN 0.726 9.086 8.360 -0.000 0.000 0.418 123 G N 2.400 111.212 108.800 0.020 0.000 2.660 123 G HA2 0.343 4.284 3.960 -0.032 0.000 0.290 123 G HA3 0.343 4.284 3.960 -0.032 0.000 0.290 123 G C -0.734 174.073 174.900 -0.154 0.000 1.432 123 G CA -0.385 44.642 45.100 -0.120 0.000 0.807 123 G HN 0.555 8.845 8.290 -0.000 0.000 0.485 124 D N -1.949 118.340 120.400 -0.185 0.000 2.489 124 D HA 0.196 4.817 4.640 -0.032 0.000 0.231 124 D C 0.656 176.911 176.300 -0.076 0.000 1.114 124 D CA 0.268 54.235 54.000 -0.054 0.000 0.842 124 D CB 0.876 41.676 40.800 -0.001 0.000 1.133 124 D HN 0.347 8.717 8.370 -0.000 0.000 0.506 125 T N 0.258 114.651 114.554 -0.267 0.000 2.807 125 T HA 0.555 4.886 4.350 -0.032 0.000 0.279 125 T C -1.056 173.481 174.700 -0.270 0.000 0.993 125 T CA -0.489 61.541 62.100 -0.116 0.000 0.970 125 T CB 1.112 69.952 68.868 -0.046 0.000 0.950 125 T HN -0.076 8.164 8.240 -0.000 0.000 0.441 126 F N 1.411 121.435 119.950 0.125 0.000 2.561 126 F HA 0.615 5.129 4.527 -0.021 0.000 0.321 126 F C -0.232 175.703 175.800 0.225 0.000 1.065 126 F CA -1.546 56.550 58.000 0.159 0.000 0.934 126 F CB 1.246 40.310 39.000 0.106 0.000 1.215 126 F HN 0.483 8.783 8.300 -0.000 0.000 0.471 127 F N 5.571 125.681 119.950 0.267 0.000 2.420 127 F HA 0.459 4.964 4.527 -0.038 0.000 0.352 127 F C -2.064 173.817 175.800 0.134 0.000 1.108 127 F CA -3.006 55.081 58.000 0.146 0.000 1.162 127 F CB 0.406 39.409 39.000 0.006 0.000 1.118 127 F HN 0.163 8.463 8.300 -0.000 0.000 0.510 128 P HA -0.042 4.378 4.420 -0.000 0.000 0.267 128 P C -0.609 176.461 177.300 -0.383 0.000 1.200 128 P CA 0.068 62.959 63.100 -0.349 0.000 0.772 128 P CB 0.490 32.005 31.700 -0.308 0.000 0.855 129 E N 2.114 122.203 120.200 -0.185 0.000 2.436 129 E HA 0.118 4.449 4.350 -0.032 0.000 0.262 129 E C 0.114 176.606 176.600 -0.180 0.000 1.063 129 E CA 0.651 56.965 56.400 -0.142 0.000 0.944 129 E CB 0.263 29.903 29.700 -0.100 0.000 0.950 129 E HN 0.465 8.825 8.360 -0.000 0.000 0.444 130 M N 1.650 121.147 119.600 -0.172 0.000 2.326 130 M HA 0.110 4.572 4.480 -0.032 0.000 0.292 130 M C -0.817 175.367 176.300 -0.192 0.000 1.081 130 M CA -0.925 54.248 55.300 -0.211 0.000 0.919 130 M CB 2.183 34.594 32.600 -0.315 0.000 1.634 130 M HN 0.207 8.497 8.290 -0.000 0.000 0.451 131 D N 3.490 123.812 120.400 -0.129 0.000 2.342 131 D HA 0.126 4.747 4.640 -0.032 0.000 0.260 131 D C 0.482 176.730 176.300 -0.088 0.000 1.278 131 D CA 0.155 54.111 54.000 -0.073 0.000 0.910 131 D CB 0.809 41.607 40.800 -0.004 0.000 1.079 131 D HN 0.436 8.806 8.370 -0.000 0.000 0.496 132 M N 2.166 121.686 119.600 -0.134 0.000 2.561 132 M HA 0.034 4.495 4.480 -0.032 0.000 0.238 132 M C 0.334 176.723 176.300 0.149 0.000 1.131 132 M CA 0.194 55.408 55.300 -0.143 0.000 1.046 132 M CB -0.993 31.437 32.600 -0.284 0.000 1.532 132 M HN 0.198 8.488 8.290 -0.000 0.000 0.497 133 T N 2.147 116.782 114.554 0.135 0.000 2.928 133 T HA 0.131 4.462 4.350 -0.032 0.000 0.305 133 T C 0.806 175.637 174.700 0.217 0.000 1.035 133 T CA 0.233 62.416 62.100 0.140 0.000 1.145 133 T CB 0.211 69.124 68.868 0.074 0.000 0.963 133 T HN 0.508 8.748 8.240 -0.000 0.000 0.545 134 N N -0.955 117.822 118.700 0.128 0.000 2.984 134 N HA -0.139 4.582 4.740 -0.032 0.000 0.227 134 N C -1.131 174.330 175.510 -0.081 0.000 0.903 134 N CA 0.933 53.990 53.050 0.013 0.000 0.995 134 N CB -1.096 37.361 38.487 -0.050 0.000 1.065 134 N HN 0.650 9.030 8.380 -0.000 0.000 0.585 135 W N 1.582 122.891 121.300 0.015 0.000 2.573 135 W HA 0.559 5.202 4.660 -0.029 0.000 0.326 135 W C 0.292 176.877 176.519 0.110 0.000 1.049 135 W CA -0.535 56.841 57.345 0.052 0.000 1.220 135 W CB 1.117 30.584 29.460 0.010 0.000 1.373 135 W HN -0.153 8.027 8.180 -0.000 0.000 0.507 136 K N 2.199 122.805 120.400 0.343 0.000 2.292 136 K HA 0.239 4.540 4.320 -0.032 0.000 0.257 136 K C -0.512 176.278 176.600 0.316 0.000 0.940 136 K CA -0.610 55.836 56.287 0.264 0.000 0.811 136 K CB 1.328 33.903 32.500 0.125 0.000 1.120 136 K HN 0.514 8.764 8.250 -0.000 0.000 0.428 137 E N 3.678 124.024 120.200 0.243 0.000 2.217 137 E HA 0.033 4.364 4.350 -0.032 0.000 0.279 137 E C 0.457 177.057 176.600 0.001 0.000 1.068 137 E CA -0.286 56.095 56.400 -0.032 0.000 0.882 137 E CB 0.679 30.316 29.700 -0.105 0.000 1.039 137 E HN 0.539 8.899 8.360 -0.000 0.000 0.418 138 V N 2.870 122.788 119.914 0.006 0.000 3.643 138 V HA 0.382 4.483 4.120 -0.032 0.000 0.280 138 V C -0.096 176.103 176.094 0.175 0.000 1.351 138 V CA -0.217 62.130 62.300 0.077 0.000 1.073 138 V CB -0.367 31.502 31.823 0.078 0.000 0.863 138 V HN 0.481 8.671 8.190 -0.000 0.000 0.436 139 F N -0.413 119.492 119.950 -0.076 0.000 2.672 139 F HA 0.748 5.255 4.527 -0.033 0.000 0.311 139 F C -1.510 174.239 175.800 -0.085 0.000 1.113 139 F CA -0.844 57.129 58.000 -0.044 0.000 0.996 139 F CB 2.005 41.011 39.000 0.009 0.000 1.286 139 F HN -0.145 8.155 8.300 -0.000 0.000 0.441 140 V N 5.478 124.847 119.914 -0.907 0.000 2.891 140 V HA 0.740 4.841 4.120 -0.032 0.000 0.304 140 V C -1.926 173.646 176.094 -0.870 0.000 1.171 140 V CA 0.026 61.865 62.300 -0.767 0.000 0.943 140 V CB 2.050 33.605 31.823 -0.447 0.000 1.037 140 V HN 0.948 9.138 8.190 -0.000 0.000 0.427 141 E N 4.696 124.562 120.200 -0.555 0.000 2.375 141 E HA 0.435 4.766 4.350 -0.032 0.000 0.280 141 E C -1.616 174.850 176.600 -0.224 0.000 0.972 141 E CA -1.038 55.185 56.400 -0.294 0.000 0.782 141 E CB 2.015 31.587 29.700 -0.213 0.000 1.229 141 E HN 0.591 8.951 8.360 -0.000 0.000 0.439 142 K N 1.635 121.836 120.400 -0.330 0.000 2.412 142 K HA 0.262 4.563 4.320 -0.032 0.000 0.281 142 K C 0.200 176.363 176.600 -0.729 0.000 1.027 142 K CA 0.276 56.060 56.287 -0.838 0.000 0.989 142 K CB 0.625 32.707 32.500 -0.697 0.000 0.935 142 K HN 0.647 8.897 8.250 -0.000 0.000 0.475 143 G N 3.092 111.164 108.800 -1.213 0.000 2.599 143 G HA2 0.153 4.094 3.960 -0.032 0.000 0.264 143 G HA3 0.153 4.094 3.960 -0.032 0.000 0.264 143 G C -0.537 173.830 174.900 -0.890 0.000 1.200 143 G CA -0.765 43.539 45.100 -1.326 0.000 0.896 143 G HN 0.633 8.923 8.290 -0.000 0.000 0.536 144 L N 0.754 121.718 121.223 -0.432 0.000 2.361 144 L HA 0.290 4.611 4.340 -0.032 0.000 0.278 144 L C -0.151 176.699 176.870 -0.032 0.000 1.113 144 L CA 0.015 54.770 54.840 -0.143 0.000 0.849 144 L CB 0.607 42.683 42.059 0.028 0.000 1.155 144 L HN 0.365 8.595 8.230 -0.000 0.000 0.452 145 T N 4.078 118.587 114.554 -0.076 0.000 2.770 145 T HA 0.511 4.842 4.350 -0.032 0.000 0.283 145 T C -0.760 173.931 174.700 -0.016 0.000 0.988 145 T CA -0.589 61.508 62.100 -0.006 0.000 0.957 145 T CB 1.346 70.183 68.868 -0.053 0.000 0.930 145 T HN 0.776 9.016 8.240 -0.000 0.000 0.443 146 D N 1.386 121.785 120.400 -0.001 0.000 2.946 146 D HA 0.250 4.871 4.640 -0.032 0.000 0.337 146 D C 0.698 176.983 176.300 -0.025 0.000 1.332 146 D CA -0.708 53.283 54.000 -0.014 0.000 0.935 146 D CB 0.214 41.012 40.800 -0.003 0.000 1.440 146 D HN 0.167 8.537 8.370 -0.000 0.000 0.540 147 E N -0.601 119.585 120.200 -0.023 0.000 2.130 147 E HA -0.136 4.195 4.350 -0.032 0.000 0.196 147 E C 1.285 177.868 176.600 -0.029 0.000 0.998 147 E CA 1.540 57.922 56.400 -0.030 0.000 0.806 147 E CB 0.009 29.698 29.700 -0.019 0.000 0.738 147 E HN 0.281 8.641 8.360 -0.000 0.000 0.459 148 K N -0.024 120.372 120.400 -0.008 0.000 2.379 148 K HA 0.129 4.430 4.320 -0.032 0.000 0.194 148 K C -0.014 176.595 176.600 0.014 0.000 1.031 148 K CA 0.232 56.523 56.287 0.006 0.000 1.037 148 K CB 0.387 32.900 32.500 0.022 0.000 0.824 148 K HN 0.077 8.327 8.250 -0.000 0.000 0.516 149 N N 2.076 120.783 118.700 0.011 0.000 2.790 149 N HA 0.125 4.846 4.740 -0.032 0.000 0.256 149 N C -2.430 173.064 175.510 -0.026 0.000 1.409 149 N CA -0.949 52.122 53.050 0.035 0.000 0.799 149 N CB 1.745 40.311 38.487 0.131 0.000 1.170 149 N HN -0.070 8.310 8.380 -0.000 0.000 0.507 150 P HA 0.056 4.476 4.420 -0.000 0.000 0.253 150 P C -0.769 176.185 177.300 -0.576 0.000 1.281 150 P CA 0.439 63.298 63.100 -0.401 0.000 0.792 150 P CB -0.084 31.298 31.700 -0.530 0.000 1.193 151 Y N -1.518 118.783 120.300 0.002 0.000 2.602 151 Y HA 0.438 4.971 4.550 -0.030 0.000 0.342 151 Y C 0.940 176.894 175.900 0.090 0.000 1.029 151 Y CA -1.057 57.047 58.100 0.007 0.000 1.080 151 Y CB 0.624 39.065 38.460 -0.032 0.000 1.284 151 Y HN -0.427 7.853 8.280 -0.000 0.000 0.485 152 T N 2.601 117.284 114.554 0.216 0.000 2.817 152 T HA 0.458 4.789 4.350 -0.032 0.000 0.293 152 T C -1.191 173.523 174.700 0.024 0.000 0.964 152 T CA -0.386 61.727 62.100 0.022 0.000 1.085 152 T CB -0.340 68.491 68.868 -0.061 0.000 0.921 152 T HN 0.581 8.821 8.240 -0.000 0.000 0.502 153 Y N 0.220 120.260 120.300 -0.435 0.000 2.592 153 Y HA 0.687 5.221 4.550 -0.027 0.000 0.334 153 Y C -2.114 173.408 175.900 -0.631 0.000 1.136 153 Y CA -1.811 56.050 58.100 -0.398 0.000 1.042 153 Y CB 1.128 39.388 38.460 -0.333 0.000 1.325 153 Y HN 0.474 8.754 8.280 -0.000 0.000 0.457 154 Y N 0.960 121.048 120.300 -0.354 0.000 2.499 154 Y HA 0.530 5.060 4.550 -0.033 0.000 0.347 154 Y C -1.167 174.483 175.900 -0.417 0.000 0.987 154 Y CA -1.484 56.331 58.100 -0.476 0.000 1.044 154 Y CB 1.828 40.111 38.460 -0.296 0.000 1.245 154 Y HN 0.611 8.891 8.280 -0.000 0.000 0.461 155 Y N 2.638 122.835 120.300 -0.172 0.000 2.313 155 Y HA 0.400 4.931 4.550 -0.033 0.000 0.332 155 Y C 0.204 175.980 175.900 -0.207 0.000 1.071 155 Y CA -0.308 57.723 58.100 -0.115 0.000 1.169 155 Y CB 0.677 39.003 38.460 -0.222 0.000 1.192 155 Y HN 0.465 8.745 8.280 -0.000 0.000 0.487 156 H N 1.896 121.116 119.070 0.250 0.000 2.637 156 H HA 0.610 5.147 4.556 -0.032 0.000 0.363 156 H C -1.258 174.133 175.328 0.105 0.000 1.131 156 H CA -0.892 55.198 56.048 0.069 0.000 1.183 156 H CB 2.356 32.128 29.762 0.016 0.000 1.637 156 H HN 0.371 8.651 8.280 -0.000 0.000 0.531 157 V N 3.558 123.492 119.914 0.034 0.000 2.531 157 V HA 0.279 4.380 4.120 -0.032 0.000 0.301 157 V C -1.122 174.853 176.094 -0.198 0.000 1.034 157 V CA -0.817 61.469 62.300 -0.022 0.000 0.865 157 V CB 1.284 33.111 31.823 0.006 0.000 0.995 157 V HN 0.600 8.790 8.190 -0.000 0.000 0.424 158 Y N 1.700 122.087 120.300 0.145 0.000 2.446 158 Y HA 0.647 5.178 4.550 -0.032 0.000 0.345 158 Y C 0.278 176.401 175.900 0.370 0.000 0.984 158 Y CA -0.749 57.520 58.100 0.282 0.000 1.058 158 Y CB 2.065 40.719 38.460 0.323 0.000 1.220 158 Y HN 0.567 8.847 8.280 -0.000 0.000 0.455 159 E N 1.921 122.371 120.200 0.417 0.000 2.238 159 E HA 0.294 4.625 4.350 -0.032 0.000 0.267 159 E C -1.074 175.374 176.600 -0.253 0.000 0.887 159 E CA -1.252 55.210 56.400 0.104 0.000 0.769 159 E CB 2.300 32.011 29.700 0.019 0.000 1.187 159 E HN 0.370 8.730 8.360 -0.000 0.000 0.416 160 K N 2.255 122.159 120.400 -0.826 0.000 2.270 160 K HA 0.089 4.390 4.320 -0.032 0.000 0.276 160 K C -0.452 175.855 176.600 -0.489 0.000 1.023 160 K CA -0.345 55.273 56.287 -1.114 0.000 0.955 160 K CB 0.687 32.444 32.500 -1.239 0.000 0.975 160 K HN 0.394 8.644 8.250 -0.000 0.000 0.471 161 Q N 2.387 121.954 119.800 -0.389 0.000 2.222 161 Q HA 0.193 4.515 4.340 -0.032 0.000 0.252 161 Q C -0.064 175.827 176.000 -0.181 0.000 0.926 161 Q CA -0.659 55.020 55.803 -0.207 0.000 0.899 161 Q CB 1.484 30.144 28.738 -0.131 0.000 1.250 161 Q HN 0.491 8.761 8.270 -0.000 0.000 0.441 162 Q N 0.000 119.725 119.800 -0.125 0.000 2.315 162 Q HA 0.000 4.321 4.340 -0.032 0.000 0.214 162 Q CA 0.000 55.743 55.803 -0.099 0.000 1.022 162 Q CB 0.000 28.689 28.738 -0.082 0.000 1.108 162 Q HN 0.000 8.270 8.270 -0.000 0.000 0.481