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 1eq1_2_A DATA FIRST_RESID 1 DATA SEQUENCE DAPAGGNAFE EMEKHAKEFQ KTFSEQFNSL VNSKNTQDFN KALKDGSDSV DATA SEQUENCE LQQLSAFSSS LQGAISDANG KAKEALEQAR QNVEKTAEEL RKAHPDVEKE DATA SEQUENCE ANAFKDKLQA AVQTTVQESQ KLAKEVASNM EETNKKLAPK IKQAYDDFVK DATA SEQUENCE HAEEVQKKLH EAATKQ 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 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 1 D C 0.000 176.302 176.300 0.004 0.000 2.045 1 D CA 0.000 54.001 54.000 0.001 0.000 0.868 1 D CB 0.000 40.801 40.800 0.001 0.000 0.688 2 A N 3.302 126.124 122.820 0.004 0.000 2.330 2 A HA 0.069 4.394 4.320 0.008 0.000 0.303 2 A C -2.266 175.323 177.584 0.009 0.000 1.150 2 A CA -0.409 51.633 52.037 0.008 0.000 0.921 2 A CB 0.759 19.766 19.000 0.012 0.000 1.462 2 A HN 0.138 8.289 8.150 0.002 0.000 0.388 3 P HA 0.164 4.588 4.420 0.006 0.000 0.237 3 P C -1.596 175.711 177.300 0.012 0.000 1.723 3 P CA 0.365 63.470 63.100 0.008 0.000 0.882 3 P CB -1.670 30.033 31.700 0.005 0.000 1.810 4 A N -0.042 122.788 122.820 0.016 0.000 1.868 4 A HA 0.034 4.365 4.320 0.019 0.000 0.132 4 A C 0.233 177.834 177.584 0.028 0.000 1.440 4 A CA 0.388 52.437 52.037 0.020 0.000 2.235 4 A CB 1.040 20.050 19.000 0.018 0.000 2.253 4 A HN -0.067 7.987 8.150 0.017 0.106 1.206 5 G N -3.380 105.438 108.800 0.030 0.000 2.597 5 G HA2 0.192 4.180 3.960 0.046 0.000 0.317 5 G HA3 0.192 4.176 3.960 0.041 0.000 0.317 5 G C -0.299 174.625 174.900 0.040 0.000 1.230 5 G CA -0.548 44.576 45.100 0.040 0.000 0.996 5 G HN -0.363 7.942 8.290 0.025 0.000 0.490 6 G N -1.089 107.741 108.800 0.051 0.000 2.253 6 G HA2 -0.260 3.726 3.960 0.044 0.000 0.209 6 G HA3 -0.260 3.720 3.960 0.033 0.000 0.209 6 G C 0.275 175.210 174.900 0.057 0.000 0.997 6 G CA 0.119 45.246 45.100 0.045 0.000 0.640 6 G HN 0.427 8.754 8.290 0.061 0.000 0.496 7 N N 0.801 119.548 118.700 0.079 0.000 2.349 7 N HA -0.034 4.744 4.740 0.064 0.000 0.216 7 N C -0.734 174.892 175.510 0.194 0.000 1.025 7 N CA -0.039 53.076 53.050 0.109 0.000 1.074 7 N CB 0.619 39.175 38.487 0.114 0.000 1.323 7 N HN -0.128 8.231 8.380 0.079 0.069 0.560 8 A N -0.172 122.818 122.820 0.283 0.000 2.348 8 A HA -0.272 4.115 4.320 0.112 0.000 0.653 8 A C -1.974 175.838 177.584 0.379 0.000 0.215 8 A CA 0.652 52.829 52.037 0.234 0.000 0.165 8 A CB -1.157 17.938 19.000 0.157 0.000 3.786 8 A HN -0.001 8.325 8.150 0.294 0.000 0.522 9 F N -3.213 116.752 119.950 0.025 0.000 3.732 9 F HA 0.397 4.961 4.527 0.061 0.000 0.330 9 F C -0.781 175.049 175.800 0.049 0.000 1.111 9 F CA -1.311 56.714 58.000 0.041 0.000 0.854 9 F CB 0.495 39.509 39.000 0.023 0.000 1.653 9 F HN -0.673 7.487 8.300 -0.233 0.000 0.508 10 E N 1.371 121.572 120.200 0.002 0.000 2.253 10 E HA -0.488 3.848 4.350 -0.023 0.000 0.202 10 E C 1.599 177.921 176.600 -0.464 0.000 1.014 10 E CA 3.917 60.250 56.400 -0.112 0.000 0.823 10 E CB -0.469 29.302 29.700 0.117 0.000 0.736 10 E HN 0.557 9.215 8.360 0.496 0.000 0.478 11 E N -0.631 118.763 120.200 -1.344 0.000 2.147 11 E HA -0.291 3.705 4.350 -0.590 0.000 0.199 11 E C 2.323 178.613 176.600 -0.518 0.000 1.005 11 E CA 2.766 58.564 56.400 -1.003 0.000 0.810 11 E CB -0.763 28.067 29.700 -1.449 0.000 0.736 11 E HN -0.035 6.576 8.360 -2.842 0.044 0.460 12 M N -1.893 117.449 119.600 -0.430 0.000 2.098 12 M HA -0.230 4.004 4.480 -0.410 0.000 0.262 12 M C 2.508 178.982 176.300 0.289 0.000 1.072 12 M CA 3.291 58.534 55.300 -0.095 0.000 1.133 12 M CB -0.077 32.557 32.600 0.057 0.000 1.344 12 M HN 0.526 8.368 8.290 -0.537 0.126 0.414 13 E N -0.195 120.081 120.200 0.126 0.000 2.268 13 E HA -0.281 4.108 4.350 0.064 0.000 0.195 13 E C 2.421 179.041 176.600 0.033 0.000 0.995 13 E CA 2.651 59.091 56.400 0.066 0.000 0.836 13 E CB -0.803 28.901 29.700 0.007 0.000 0.763 13 E HN -0.186 8.199 8.360 0.042 0.000 0.491 14 K N -0.777 119.640 120.400 0.028 0.000 2.007 14 K HA -0.312 4.007 4.320 -0.001 0.000 0.206 14 K C 2.131 178.778 176.600 0.078 0.000 1.047 14 K CA 3.843 60.140 56.287 0.018 0.000 0.937 14 K CB 0.108 32.590 32.500 -0.029 0.000 0.718 14 K HN 0.657 8.663 8.250 -0.022 0.232 0.438 15 H N -2.249 116.794 119.070 -0.046 0.000 2.470 15 H HA -0.036 4.529 4.556 0.016 0.000 0.289 15 H C 1.366 176.772 175.328 0.130 0.000 1.033 15 H CA 2.453 58.514 56.048 0.021 0.000 1.331 15 H CB -0.012 29.744 29.762 -0.011 0.000 1.414 15 H HN -0.458 8.001 8.280 0.298 0.000 0.545 16 A N 0.329 122.933 122.820 -0.360 0.000 1.874 16 A HA -0.214 3.892 4.320 -0.357 0.000 0.214 16 A C 1.782 179.339 177.584 -0.045 0.000 1.189 16 A CA 2.566 54.453 52.037 -0.250 0.000 0.615 16 A CB -0.343 18.704 19.000 0.078 0.000 0.830 16 A HN 0.435 8.644 8.150 0.139 0.024 0.443 17 K N -0.615 119.742 120.400 -0.073 0.000 2.173 17 K HA -0.342 3.908 4.320 -0.117 0.000 0.207 17 K C 1.583 178.146 176.600 -0.062 0.000 1.046 17 K CA 2.887 59.124 56.287 -0.085 0.000 0.929 17 K CB -0.301 32.149 32.500 -0.083 0.000 0.720 17 K HN 0.178 8.264 8.250 -0.056 0.131 0.453 18 E N -2.587 117.581 120.200 -0.054 0.000 2.204 18 E HA -0.249 4.027 4.350 -0.123 0.000 0.194 18 E C 2.117 178.631 176.600 -0.143 0.000 0.989 18 E CA 2.411 58.748 56.400 -0.104 0.000 0.824 18 E CB -1.037 28.602 29.700 -0.101 0.000 0.756 18 E HN -0.598 7.716 8.360 -0.040 0.023 0.477 19 F N -1.602 118.280 119.950 -0.114 0.000 2.558 19 F HA -0.094 4.390 4.527 -0.072 0.000 0.298 19 F C 1.122 176.898 175.800 -0.040 0.000 1.119 19 F CA 2.862 60.822 58.000 -0.067 0.000 1.451 19 F CB 0.712 39.691 39.000 -0.035 0.000 1.091 19 F HN 0.101 8.318 8.300 0.136 0.165 0.563 20 Q N -2.688 117.172 119.800 0.099 0.000 2.245 20 Q HA -0.271 4.419 4.340 0.584 0.000 0.201 20 Q C 1.306 176.782 176.000 -0.872 0.000 0.955 20 Q CA 3.055 58.875 55.803 0.028 0.000 0.870 20 Q CB 0.128 28.974 28.738 0.179 0.000 0.945 20 Q HN -0.525 7.619 8.270 0.061 0.163 0.461 21 K N -4.222 115.877 120.400 -0.502 0.000 2.432 21 K HA -0.104 3.846 4.320 -0.617 0.000 0.196 21 K C 1.325 177.620 176.600 -0.508 0.000 1.038 21 K CA 2.099 58.075 56.287 -0.518 0.000 0.986 21 K CB -0.978 31.349 32.500 -0.288 0.000 0.782 21 K HN -0.705 7.248 8.250 -0.288 0.125 0.485 22 T N 0.124 114.413 114.554 -0.442 0.000 2.942 22 T HA -0.183 4.003 4.350 -0.274 0.000 0.265 22 T C 1.223 175.755 174.700 -0.279 0.000 1.062 22 T CA 3.628 65.546 62.100 -0.303 0.000 1.139 22 T CB -0.124 68.596 68.868 -0.247 0.000 0.883 22 T HN -0.708 7.132 8.240 -0.389 0.167 0.468 23 F N -0.562 119.281 119.950 -0.178 0.000 2.293 23 F HA 0.056 4.349 4.527 -0.400 -0.007 0.297 23 F C 0.862 176.323 175.800 -0.565 0.000 1.089 23 F CA 0.395 58.156 58.000 -0.398 0.000 1.377 23 F CB -1.816 36.954 39.000 -0.383 0.000 1.051 23 F HN -0.257 7.719 8.300 -0.541 0.000 0.511 24 S N 1.083 116.340 115.700 -0.738 0.000 2.400 24 S HA -0.391 4.460 4.470 0.635 0.000 0.232 24 S C 1.351 175.972 174.600 0.035 0.000 1.025 24 S CA 3.768 61.925 58.200 -0.070 0.000 0.993 24 S CB -0.577 62.463 63.200 -0.266 0.000 0.808 24 S HN -0.511 6.860 8.310 -1.565 0.000 0.478 25 E N 0.254 120.376 120.200 -0.130 0.000 2.140 25 E HA -0.040 4.309 4.350 -0.002 0.000 0.191 25 E C 2.190 178.756 176.600 -0.057 0.000 0.973 25 E CA 2.034 58.396 56.400 -0.062 0.000 0.829 25 E CB 0.217 29.854 29.700 -0.105 0.000 0.781 25 E HN -0.657 7.530 8.360 -0.255 0.020 0.466 26 Q N 1.138 120.851 119.800 -0.145 0.000 2.181 26 Q HA -0.268 3.974 4.340 -0.162 0.000 0.205 26 Q C 2.289 178.247 176.000 -0.071 0.000 0.980 26 Q CA 3.035 58.739 55.803 -0.166 0.000 0.862 26 Q CB -0.498 28.105 28.738 -0.224 0.000 0.905 26 Q HN -0.578 7.503 8.270 -0.196 0.072 0.429 27 F N -0.599 119.383 119.950 0.054 0.000 2.176 27 F HA -0.461 4.106 4.527 0.066 0.000 0.301 27 F C 2.083 177.901 175.800 0.029 0.000 1.071 27 F CA 2.943 60.980 58.000 0.062 0.000 1.289 27 F CB -0.858 38.199 39.000 0.095 0.000 1.028 27 F HN 0.185 8.344 8.300 -0.202 0.019 0.494 28 N N -0.574 118.240 118.700 0.190 0.000 2.192 28 N HA -0.340 4.469 4.740 0.115 0.000 0.188 28 N C 2.311 177.866 175.510 0.075 0.000 1.013 28 N CA 3.220 56.333 53.050 0.105 0.000 0.863 28 N CB 0.050 38.569 38.487 0.053 0.000 0.990 28 N HN -0.220 8.119 8.380 0.160 0.137 0.430 29 S N 0.617 116.341 115.700 0.039 0.000 2.423 29 S HA -0.189 4.298 4.470 0.028 0.000 0.231 29 S C 1.100 175.747 174.600 0.079 0.000 1.014 29 S CA 3.070 61.282 58.200 0.021 0.000 0.965 29 S CB -0.432 62.709 63.200 -0.098 0.000 0.785 29 S HN 0.608 8.778 8.310 0.016 0.150 0.495 30 L N 1.546 122.845 121.223 0.127 0.000 2.549 30 L HA -0.151 4.272 4.340 0.139 0.000 0.229 30 L C -0.003 176.946 176.870 0.133 0.000 1.158 30 L CA 1.042 55.975 54.840 0.154 0.000 0.842 30 L CB 0.112 42.309 42.059 0.229 0.000 0.952 30 L HN -0.150 8.010 8.230 0.154 0.162 0.452 31 V N 1.775 121.754 119.914 0.108 0.000 1.983 31 V HA -0.342 3.835 4.120 0.096 0.000 0.237 31 V C -0.465 175.668 176.094 0.066 0.000 1.601 31 V CA 0.089 62.440 62.300 0.084 0.000 1.566 31 V CB -2.558 29.301 31.823 0.060 0.000 1.557 31 V HN -0.616 7.436 8.190 0.103 0.200 0.500 32 N N 2.544 121.299 118.700 0.092 0.000 2.329 32 N HA -0.207 4.569 4.740 0.060 0.000 0.237 32 N C 0.473 175.965 175.510 -0.031 0.000 1.258 32 N CA 1.052 54.139 53.050 0.061 0.000 0.866 32 N CB 0.323 38.892 38.487 0.137 0.000 1.102 32 N HN 0.098 8.509 8.380 0.135 0.050 0.440 33 S N 1.063 116.732 115.700 -0.051 0.000 2.582 33 S HA 0.083 4.483 4.470 -0.116 0.000 0.234 33 S C -0.826 173.674 174.600 -0.166 0.000 0.961 33 S CA 0.610 58.751 58.200 -0.099 0.000 0.953 33 S CB 0.230 63.400 63.200 -0.051 0.000 0.800 33 S HN 0.393 8.693 8.310 -0.016 0.000 0.471 34 K N -0.597 119.665 120.400 -0.229 0.000 2.090 34 K HA 0.094 4.319 4.320 -0.158 0.000 0.250 34 K C -0.952 175.287 176.600 -0.601 0.000 1.004 34 K CA -0.358 55.772 56.287 -0.263 0.000 0.919 34 K CB 0.727 33.180 32.500 -0.078 0.000 1.045 34 K HN -0.366 7.684 8.250 -0.191 0.085 0.471 35 N N -0.178 118.295 118.700 -0.379 0.000 2.805 35 N HA 0.053 4.336 4.740 -0.761 0.000 0.216 35 N C -1.546 173.938 175.510 -0.043 0.000 1.447 35 N CA 0.524 53.350 53.050 -0.373 0.000 0.785 35 N CB 0.737 39.069 38.487 -0.259 0.000 1.458 35 N HN 0.112 8.384 8.380 -0.179 0.000 0.547 36 T N 0.734 115.371 114.554 0.139 0.000 3.393 36 T HA 0.046 4.446 4.350 0.084 0.000 0.298 36 T C -0.942 173.873 174.700 0.192 0.000 1.004 36 T CA 0.032 62.214 62.100 0.137 0.000 0.956 36 T CB 0.803 69.728 68.868 0.094 0.000 1.182 36 T HN -0.229 8.193 8.240 0.303 0.000 0.497 37 Q N -1.293 118.691 119.800 0.307 0.000 2.439 37 Q HA -0.330 4.098 4.340 0.145 0.000 0.247 37 Q C -1.495 174.531 176.000 0.043 0.000 0.899 37 Q CA 1.698 57.591 55.803 0.151 0.000 1.201 37 Q CB -1.165 27.615 28.738 0.069 0.000 1.608 37 Q HN -0.020 8.524 8.270 0.455 0.000 0.563 38 D N -4.206 116.274 120.400 0.133 0.000 2.712 38 D HA 0.148 4.750 4.640 -0.064 0.000 0.300 38 D C -0.767 175.573 176.300 0.067 0.000 1.521 38 D CA -0.070 53.947 54.000 0.028 0.000 0.790 38 D CB 0.412 41.243 40.800 0.052 0.000 1.155 38 D HN -0.157 8.372 8.370 0.364 0.060 0.456 39 F N -4.208 115.735 119.950 -0.012 0.000 2.727 39 F HA 0.230 4.755 4.527 -0.004 0.000 0.302 39 F C 0.221 176.016 175.800 -0.008 0.000 1.107 39 F CA -0.168 57.829 58.000 -0.006 0.000 1.277 39 F CB 0.390 39.391 39.000 0.002 0.000 1.079 39 F HN -0.268 7.938 8.300 -0.157 0.000 0.594 40 N N 1.415 119.512 118.700 -1.006 0.000 2.270 40 N HA -0.317 4.146 4.740 -0.462 0.000 0.181 40 N C 1.275 176.605 175.510 -0.300 0.000 1.016 40 N CA 2.588 55.254 53.050 -0.640 0.000 0.870 40 N CB -0.165 37.899 38.487 -0.704 0.000 0.979 40 N HN 0.226 7.799 8.380 -1.346 0.000 0.431 41 K N -0.430 119.811 120.400 -0.266 0.000 2.242 41 K HA -0.300 4.130 4.320 -0.232 -0.249 0.206 41 K C 0.955 177.472 176.600 -0.139 0.000 1.045 41 K CA 2.727 58.899 56.287 -0.192 0.000 0.930 41 K CB -0.272 32.144 32.500 -0.139 0.000 0.726 41 K HN 0.139 8.205 8.250 -0.307 0.000 0.462 42 A N -1.598 121.171 122.820 -0.085 0.000 1.968 42 A HA -0.152 4.152 4.320 -0.027 0.000 0.217 42 A C 1.899 179.472 177.584 -0.019 0.000 1.169 42 A CA 2.506 54.527 52.037 -0.026 0.000 0.638 42 A CB -0.647 18.372 19.000 0.031 0.000 0.812 42 A HN -0.699 7.353 8.150 -0.092 0.043 0.446 43 L N -0.440 120.763 121.223 -0.032 0.000 1.971 43 L HA -0.443 3.924 4.340 0.045 0.000 0.215 43 L C 2.252 179.117 176.870 -0.008 0.000 1.072 43 L CA 3.483 58.323 54.840 -0.000 0.000 0.758 43 L CB -0.753 41.295 42.059 -0.018 0.000 0.889 43 L HN 0.476 8.537 8.230 -0.067 0.129 0.433 44 K N -5.804 114.551 120.400 -0.074 0.000 2.360 44 K HA -0.279 4.059 4.320 0.031 0.000 0.201 44 K C 1.105 177.684 176.600 -0.036 0.000 1.046 44 K CA 1.465 57.708 56.287 -0.075 0.000 0.945 44 K CB -1.072 31.186 32.500 -0.404 0.000 0.750 44 K HN -0.630 7.542 8.250 -0.129 0.000 0.464 45 D N -2.086 118.290 120.400 -0.040 0.000 2.110 45 D HA -0.069 4.567 4.640 -0.006 0.000 0.202 45 D C 1.289 177.606 176.300 0.028 0.000 0.975 45 D CA 2.936 56.932 54.000 -0.006 0.000 0.839 45 D CB 0.586 41.380 40.800 -0.010 0.000 0.996 45 D HN -0.505 7.638 8.370 -0.057 0.193 0.464 46 G N -2.418 106.408 108.800 0.044 0.000 2.396 46 G HA2 -0.082 3.915 3.960 0.061 0.000 0.214 46 G HA3 -0.082 3.928 3.960 0.083 0.000 0.214 46 G C 0.782 175.734 174.900 0.085 0.000 1.166 46 G CA 1.338 46.479 45.100 0.069 0.000 0.793 46 G HN -0.037 8.276 8.290 0.037 0.000 0.533 47 S N 0.696 116.454 115.700 0.096 0.000 2.335 47 S HA -0.190 4.376 4.470 0.161 0.000 0.217 47 S C 2.087 176.732 174.600 0.075 0.000 1.032 47 S CA 3.595 61.863 58.200 0.114 0.000 0.985 47 S CB 0.307 63.566 63.200 0.098 0.000 0.896 47 S HN 0.206 8.461 8.310 0.081 0.104 0.445 48 D N 0.972 121.416 120.400 0.073 0.000 2.351 48 D HA -0.171 4.511 4.640 0.070 0.000 0.216 48 D C 1.297 177.631 176.300 0.056 0.000 0.968 48 D CA 2.483 56.532 54.000 0.081 0.000 0.899 48 D CB -0.210 40.679 40.800 0.148 0.000 0.907 48 D HN -0.530 7.785 8.370 0.070 0.096 0.514 49 S N -1.461 114.269 115.700 0.050 0.000 2.461 49 S HA -0.136 4.356 4.470 0.037 0.000 0.228 49 S C 1.615 176.233 174.600 0.030 0.000 1.005 49 S CA 2.943 61.167 58.200 0.040 0.000 0.942 49 S CB -0.006 63.220 63.200 0.043 0.000 0.776 49 S HN -0.457 7.706 8.310 0.055 0.180 0.514 50 V N 1.840 121.769 119.914 0.026 0.000 3.129 50 V HA -0.078 4.245 4.120 0.028 -0.186 0.259 50 V C 0.858 176.933 176.094 -0.032 0.000 1.116 50 V CA 1.583 63.887 62.300 0.007 0.000 1.127 50 V CB -0.206 31.611 31.823 -0.011 0.000 0.742 50 V HN -0.349 7.712 8.190 0.035 0.150 0.474 51 L N -0.459 120.751 121.223 -0.021 0.000 1.988 51 L HA -0.368 3.940 4.340 -0.054 0.000 0.207 51 L C 2.197 179.033 176.870 -0.057 0.000 1.071 51 L CA 3.491 58.308 54.840 -0.038 0.000 0.744 51 L CB -1.029 41.022 42.059 -0.013 0.000 0.893 51 L HN -0.523 7.559 8.230 0.003 0.150 0.433 52 Q N -4.695 115.085 119.800 -0.034 0.000 2.291 52 Q HA -0.282 4.032 4.340 -0.043 0.000 0.205 52 Q C 2.368 178.326 176.000 -0.071 0.000 0.970 52 Q CA 2.372 58.151 55.803 -0.039 0.000 0.876 52 Q CB -0.770 27.962 28.738 -0.010 0.000 0.935 52 Q HN -0.479 7.784 8.270 -0.011 0.000 0.455 53 Q N -2.082 117.672 119.800 -0.076 0.000 2.062 53 Q HA -0.098 4.232 4.340 -0.016 0.000 0.196 53 Q C 2.815 178.490 176.000 -0.542 0.000 0.967 53 Q CA 2.294 58.048 55.803 -0.083 0.000 0.832 53 Q CB 0.384 29.168 28.738 0.076 0.000 0.899 53 Q HN -0.479 7.614 8.270 -0.050 0.147 0.442 54 L N -2.767 118.102 121.223 -0.590 0.000 2.240 54 L HA 0.095 3.000 4.340 -2.392 0.000 0.211 54 L C 2.185 178.798 176.870 -0.427 0.000 1.106 54 L CA 2.084 56.376 54.840 -0.912 0.000 0.793 54 L CB -0.629 41.261 42.059 -0.283 0.000 0.927 54 L HN 0.275 8.224 8.230 -0.275 0.116 0.446 55 S N 0.331 115.895 115.700 -0.226 0.000 2.423 55 S HA -0.490 3.962 4.470 -0.029 0.000 0.238 55 S C 1.604 176.160 174.600 -0.074 0.000 1.028 55 S CA 4.257 62.404 58.200 -0.088 0.000 1.000 55 S CB -0.381 62.781 63.200 -0.064 0.000 0.797 55 S HN 0.533 8.589 8.310 -0.211 0.128 0.487 56 A N 0.675 123.407 122.820 -0.147 0.000 1.933 56 A HA -0.204 4.082 4.320 -0.057 0.000 0.218 56 A C 1.983 179.544 177.584 -0.038 0.000 1.175 56 A CA 2.547 54.540 52.037 -0.073 0.000 0.628 56 A CB -0.849 18.133 19.000 -0.030 0.000 0.814 56 A HN -0.745 7.199 8.150 -0.267 0.045 0.444 57 F N 0.034 119.880 119.950 -0.172 0.000 2.085 57 F HA -0.412 4.091 4.527 -0.153 -0.068 0.299 57 F C 2.090 177.820 175.800 -0.116 0.000 1.096 57 F CA 3.147 61.049 58.000 -0.163 0.000 1.227 57 F CB 0.016 38.871 39.000 -0.243 0.000 0.983 57 F HN 0.441 8.565 8.300 -0.053 0.145 0.482 58 S N -1.015 114.717 115.700 0.053 0.000 2.368 58 S HA -0.396 4.007 4.470 -0.112 0.000 0.225 58 S C 2.076 176.582 174.600 -0.156 0.000 1.030 58 S CA 3.733 61.908 58.200 -0.042 0.000 0.999 58 S CB -0.957 62.300 63.200 0.095 0.000 0.844 58 S HN -0.205 8.256 8.310 0.246 -0.003 0.459 59 S N -0.838 114.793 115.700 -0.116 0.000 2.547 59 S HA -0.158 4.261 4.470 -0.086 0.000 0.235 59 S C 1.269 175.776 174.600 -0.156 0.000 0.980 59 S CA 2.150 60.286 58.200 -0.107 0.000 0.941 59 S CB -0.630 62.527 63.200 -0.072 0.000 0.763 59 S HN -0.580 7.593 8.310 -0.077 0.091 0.532 60 S N 1.763 117.309 115.700 -0.256 0.000 2.362 60 S HA -0.117 4.236 4.470 -0.195 0.000 0.221 60 S C 1.880 176.323 174.600 -0.262 0.000 1.032 60 S CA 3.163 61.195 58.200 -0.280 0.000 0.973 60 S CB 0.044 62.995 63.200 -0.416 0.000 0.849 60 S HN -0.210 7.686 8.310 -0.324 0.220 0.465 61 L N 1.005 122.032 121.223 -0.327 0.000 2.240 61 L HA -0.146 4.087 4.340 -0.178 0.000 0.211 61 L C 0.900 177.695 176.870 -0.125 0.000 1.106 61 L CA 2.364 57.078 54.840 -0.211 0.000 0.793 61 L CB -0.376 41.555 42.059 -0.214 0.000 0.927 61 L HN -0.562 7.392 8.230 -0.459 0.000 0.446 62 Q N -0.707 119.021 119.800 -0.119 0.000 2.268 62 Q HA -0.443 3.865 4.340 -0.054 0.000 0.210 62 Q C 2.269 178.233 176.000 -0.060 0.000 0.988 62 Q CA 2.961 58.721 55.803 -0.071 0.000 0.883 62 Q CB -1.316 27.384 28.738 -0.064 0.000 0.911 62 Q HN -0.209 7.946 8.270 -0.154 0.023 0.430 63 G N -2.451 106.306 108.800 -0.072 0.000 2.421 63 G HA2 -0.168 3.765 3.960 -0.045 0.000 0.217 63 G HA3 -0.168 3.756 3.960 -0.060 0.000 0.217 63 G C -0.313 174.560 174.900 -0.045 0.000 1.143 63 G CA 0.667 45.734 45.100 -0.055 0.000 0.784 63 G HN -0.621 7.578 8.290 -0.095 0.034 0.541 64 A N 0.686 123.476 122.820 -0.050 0.000 1.855 64 A HA -0.066 4.238 4.320 -0.027 0.000 0.213 64 A C 1.621 179.192 177.584 -0.023 0.000 1.195 64 A CA 1.908 53.925 52.037 -0.033 0.000 0.610 64 A CB 0.407 19.386 19.000 -0.034 0.000 0.837 64 A HN -0.195 7.771 8.150 -0.068 0.144 0.444 65 I N -1.831 118.725 120.570 -0.025 0.000 2.916 65 I HA -0.302 3.864 4.170 -0.007 0.000 0.267 65 I C 0.333 176.441 176.117 -0.013 0.000 1.263 65 I CA 1.016 62.308 61.300 -0.014 0.000 1.471 65 I CB -0.860 37.133 38.000 -0.012 0.000 1.089 65 I HN -0.162 8.027 8.210 -0.035 0.000 0.468 66 S N -0.565 115.124 115.700 -0.019 0.000 2.413 66 S HA -0.265 4.195 4.470 -0.016 0.000 0.237 66 S C 0.572 175.165 174.600 -0.011 0.000 1.044 66 S CA 2.644 60.834 58.200 -0.017 0.000 1.024 66 S CB -0.017 63.172 63.200 -0.020 0.000 0.829 66 S HN -0.337 7.772 8.310 -0.025 0.185 0.475 67 D N -0.900 119.495 120.400 -0.009 0.000 2.001 67 D HA 0.052 4.689 4.640 -0.004 0.000 0.337 67 D C -0.991 175.308 176.300 -0.002 0.000 1.148 67 D CA 0.620 54.617 54.000 -0.005 0.000 1.057 67 D CB 2.673 43.470 40.800 -0.005 0.000 1.884 67 D HN -0.729 7.602 8.370 -0.010 0.033 0.529 68 A N -1.012 121.807 122.820 -0.002 0.000 6.082 68 A HA -0.403 3.918 4.320 0.002 0.000 0.269 68 A C -1.560 176.026 177.584 0.003 0.000 2.078 68 A CA 1.632 53.670 52.037 0.001 0.000 0.711 68 A CB -0.948 18.054 19.000 0.004 0.000 1.114 68 A HN -0.242 7.905 8.150 -0.005 0.000 0.371 69 N N -1.089 117.614 118.700 0.005 0.000 2.128 69 N HA 0.043 4.785 4.740 0.004 0.000 0.276 69 N C 0.601 176.115 175.510 0.007 0.000 1.008 69 N CA 0.207 53.260 53.050 0.005 0.000 0.762 69 N CB 0.714 39.204 38.487 0.006 0.000 1.811 69 N HN 0.199 8.583 8.380 0.007 0.000 0.722 70 G N 1.613 110.418 108.800 0.009 0.000 3.380 70 G HA2 0.004 3.969 3.960 0.008 0.000 0.188 70 G HA3 0.004 3.970 3.960 0.011 0.000 0.188 70 G C -0.345 174.562 174.900 0.010 0.000 1.892 70 G CA -0.181 44.925 45.100 0.010 0.000 0.912 70 G HN -0.067 8.229 8.290 0.010 0.000 0.609 71 K N -0.955 119.453 120.400 0.013 0.000 2.447 71 K HA 0.162 4.489 4.320 0.012 0.000 0.205 71 K C 0.903 177.514 176.600 0.017 0.000 1.059 71 K CA -0.120 56.175 56.287 0.014 0.000 1.065 71 K CB -0.157 32.352 32.500 0.014 0.000 0.885 71 K HN -0.183 8.076 8.250 0.014 0.000 0.545 72 A N 0.363 123.194 122.820 0.019 0.000 2.172 72 A HA -0.247 4.090 4.320 0.028 0.000 0.216 72 A C 0.635 178.231 177.584 0.021 0.000 1.154 72 A CA 2.250 54.301 52.037 0.024 0.000 0.701 72 A CB -0.458 18.558 19.000 0.026 0.000 0.789 72 A HN 0.480 8.585 8.150 0.017 0.055 0.465 73 K N -1.643 118.766 120.400 0.015 0.000 2.057 73 K HA -0.381 3.944 4.320 0.008 0.000 0.207 73 K C 1.737 178.345 176.600 0.013 0.000 1.049 73 K CA 2.761 59.055 56.287 0.010 0.000 0.931 73 K CB -1.454 31.050 32.500 0.007 0.000 0.714 73 K HN 0.279 8.478 8.250 0.014 0.059 0.440 74 E N -0.991 119.219 120.200 0.016 0.000 2.216 74 E HA -0.155 4.204 4.350 0.016 0.000 0.192 74 E C 1.752 178.368 176.600 0.025 0.000 0.988 74 E CA 2.216 58.627 56.400 0.018 0.000 0.834 74 E CB -0.803 28.907 29.700 0.016 0.000 0.772 74 E HN -0.606 7.757 8.360 0.015 0.006 0.479 75 A N -0.648 122.189 122.820 0.029 0.000 1.970 75 A HA -0.064 4.280 4.320 0.040 0.000 0.216 75 A C 1.581 179.194 177.584 0.048 0.000 1.170 75 A CA 2.362 54.423 52.037 0.040 0.000 0.645 75 A CB -0.108 18.917 19.000 0.042 0.000 0.816 75 A HN -0.744 7.306 8.150 0.026 0.116 0.447 76 L N -3.131 118.116 121.223 0.040 0.000 2.240 76 L HA -0.307 4.069 4.340 0.059 0.000 0.211 76 L C 2.067 178.958 176.870 0.035 0.000 1.106 76 L CA 2.351 57.215 54.840 0.039 0.000 0.793 76 L CB -0.278 41.792 42.059 0.018 0.000 0.927 76 L HN 0.443 8.592 8.230 0.031 0.100 0.446 77 E N -0.435 119.782 120.200 0.027 0.000 2.208 77 E HA -0.373 3.987 4.350 0.016 0.000 0.193 77 E C 1.759 178.382 176.600 0.039 0.000 0.988 77 E CA 2.986 59.400 56.400 0.024 0.000 0.828 77 E CB -0.314 29.396 29.700 0.016 0.000 0.763 77 E HN -0.417 7.841 8.360 0.025 0.117 0.478 78 Q N 0.144 119.972 119.800 0.047 0.000 2.062 78 Q HA -0.249 4.117 4.340 0.045 0.000 0.196 78 Q C 1.876 177.924 176.000 0.079 0.000 0.967 78 Q CA 3.147 58.982 55.803 0.053 0.000 0.832 78 Q CB 0.018 28.785 28.738 0.048 0.000 0.899 78 Q HN -0.595 7.573 8.270 0.045 0.129 0.442 79 A N -3.177 119.706 122.820 0.104 0.000 2.172 79 A HA -0.190 4.220 4.320 0.148 0.000 0.216 79 A C 1.974 179.688 177.584 0.217 0.000 1.154 79 A CA 2.272 54.408 52.037 0.166 0.000 0.701 79 A CB -0.650 18.472 19.000 0.204 0.000 0.789 79 A HN -0.516 7.689 8.150 0.092 0.000 0.465 80 R N -1.154 119.431 120.500 0.142 0.000 2.055 80 R HA -0.224 4.221 4.340 0.174 0.000 0.226 80 R C 2.038 178.409 176.300 0.119 0.000 1.135 80 R CA 3.087 59.261 56.100 0.123 0.000 0.959 80 R CB -0.126 30.196 30.300 0.037 0.000 0.854 80 R HN -0.480 7.678 8.270 0.100 0.172 0.431 81 Q N -0.825 119.021 119.800 0.078 0.000 2.049 81 Q HA -0.292 4.079 4.340 0.051 0.000 0.198 81 Q C 2.052 178.091 176.000 0.066 0.000 0.971 81 Q CA 3.526 59.363 55.803 0.058 0.000 0.833 81 Q CB 0.031 28.791 28.738 0.036 0.000 0.896 81 Q HN -0.543 7.767 8.270 0.066 0.000 0.434 82 N N -0.077 118.665 118.700 0.071 0.000 2.096 82 N HA -0.353 4.411 4.740 0.041 0.000 0.195 82 N C 2.461 178.012 175.510 0.067 0.000 1.017 82 N CA 3.752 56.838 53.050 0.060 0.000 0.870 82 N CB -0.094 38.432 38.487 0.065 0.000 1.024 82 N HN -0.084 8.339 8.380 0.072 0.000 0.434 83 V N -2.045 117.937 119.914 0.112 0.000 2.649 83 V HA -0.252 4.128 4.120 0.059 -0.224 0.248 83 V C 1.668 177.814 176.094 0.086 0.000 1.054 83 V CA 3.846 66.212 62.300 0.109 0.000 1.073 83 V CB -0.243 31.704 31.823 0.207 0.000 0.699 83 V HN -0.757 7.413 8.190 0.151 0.111 0.463 84 E N 0.746 121.000 120.200 0.091 0.000 2.158 84 E HA -0.256 4.118 4.350 0.040 0.000 0.191 84 E C 1.880 178.492 176.600 0.020 0.000 0.982 84 E CA 3.276 59.705 56.400 0.049 0.000 0.823 84 E CB -0.303 29.424 29.700 0.044 0.000 0.766 84 E HN -0.708 7.605 8.360 0.108 0.112 0.468 85 K N -0.972 119.441 120.400 0.022 0.000 2.076 85 K HA -0.181 4.276 4.320 -0.001 -0.137 0.204 85 K C 2.115 178.713 176.600 -0.003 0.000 1.051 85 K CA 3.205 59.495 56.287 0.006 0.000 0.949 85 K CB -0.053 32.452 32.500 0.008 0.000 0.726 85 K HN 0.686 8.837 8.250 0.035 0.120 0.443 86 T N -0.344 114.211 114.554 0.002 0.000 2.833 86 T HA -0.256 4.254 4.350 -0.016 -0.170 0.269 86 T C 0.678 175.366 174.700 -0.019 0.000 1.054 86 T CA 3.202 65.296 62.100 -0.010 0.000 1.135 86 T CB -0.286 68.579 68.868 -0.005 0.000 0.869 86 T HN -0.488 7.761 8.240 0.014 0.000 0.466 87 A N -0.450 122.361 122.820 -0.016 0.000 1.850 87 A HA -0.169 4.129 4.320 -0.036 0.000 0.212 87 A C 1.564 179.134 177.584 -0.024 0.000 1.208 87 A CA 2.232 54.253 52.037 -0.028 0.000 0.609 87 A CB 0.366 19.346 19.000 -0.033 0.000 0.860 87 A HN -0.720 7.409 8.150 -0.004 0.018 0.448 88 E N -2.499 117.689 120.200 -0.020 0.000 2.511 88 E HA -0.264 4.075 4.350 -0.019 0.000 0.196 88 E C 1.246 177.830 176.600 -0.027 0.000 1.066 88 E CA 1.277 57.664 56.400 -0.022 0.000 0.871 88 E CB -0.675 29.012 29.700 -0.022 0.000 0.863 88 E HN -0.310 8.040 8.360 -0.016 0.000 0.520 89 E N -0.084 120.100 120.200 -0.026 0.000 2.068 89 E HA -0.347 3.953 4.350 -0.028 0.033 0.207 89 E C 2.568 179.147 176.600 -0.035 0.000 1.032 89 E CA 3.060 59.442 56.400 -0.030 0.000 0.839 89 E CB -0.204 29.476 29.700 -0.034 0.000 0.758 89 E HN 0.209 8.389 8.360 -0.022 0.167 0.457 90 L N -7.322 113.883 121.223 -0.030 0.000 2.554 90 L HA 0.106 4.438 4.340 -0.013 0.000 0.226 90 L C 1.226 178.077 176.870 -0.031 0.000 1.137 90 L CA 1.958 56.791 54.840 -0.013 0.000 0.863 90 L CB -0.315 41.749 42.059 0.008 0.000 0.985 90 L HN -0.426 7.787 8.230 -0.028 0.000 0.451 91 R N 0.564 121.037 120.500 -0.044 0.000 2.236 91 R HA -0.140 4.471 4.340 -0.072 -0.315 0.208 91 R C 1.301 177.495 176.300 -0.175 0.000 1.036 91 R CA 1.693 57.742 56.100 -0.084 0.000 1.001 91 R CB -0.536 29.747 30.300 -0.029 0.000 0.896 91 R HN 0.139 8.172 8.270 -0.031 0.218 0.464 92 K N -2.139 118.184 120.400 -0.129 0.000 2.362 92 K HA -0.190 4.067 4.320 -0.105 0.000 0.200 92 K C -0.989 175.503 176.600 -0.181 0.000 1.046 92 K CA 1.339 57.554 56.287 -0.120 0.000 0.952 92 K CB 0.673 33.133 32.500 -0.068 0.000 0.753 92 K HN -0.560 7.590 8.250 -0.088 0.047 0.466 93 A N -2.580 120.078 122.820 -0.269 0.000 2.596 93 A HA 0.099 4.158 4.320 -0.435 0.000 0.305 93 A C -2.856 174.598 177.584 -0.217 0.000 1.032 93 A CA 0.359 52.218 52.037 -0.296 0.000 0.776 93 A CB 1.366 20.306 19.000 -0.099 0.000 1.253 93 A HN -0.863 7.093 8.150 -0.251 0.044 0.402 94 H N -0.349 118.738 119.070 0.029 0.000 2.712 94 H HA 0.440 5.065 4.556 0.115 0.000 0.226 94 H C -2.039 173.264 175.328 -0.043 0.000 1.422 94 H CA -2.720 53.352 56.048 0.040 0.000 1.270 94 H CB 0.238 30.023 29.762 0.038 0.000 1.891 94 H HN 0.056 8.219 8.280 -0.196 0.000 0.518 95 P HA 0.028 4.450 4.420 0.004 0.000 0.213 95 P C 0.838 178.028 177.300 -0.184 0.000 1.176 95 P CA 1.295 64.377 63.100 -0.030 0.000 0.894 95 P CB 0.606 32.284 31.700 -0.036 0.000 0.771 96 D N -0.563 119.629 120.400 -0.347 0.000 2.126 96 D HA -0.275 4.121 4.640 -0.407 0.000 0.190 96 D C 2.609 178.538 176.300 -0.618 0.000 1.001 96 D CA 3.257 56.886 54.000 -0.620 0.000 0.841 96 D CB -0.772 39.299 40.800 -1.216 0.000 0.949 96 D HN 0.298 8.499 8.370 -0.282 0.000 0.446 97 V N -0.091 119.445 119.914 -0.631 0.000 2.277 97 V HA -0.499 3.493 4.120 -0.212 0.000 0.253 97 V C 1.223 177.165 176.094 -0.253 0.000 1.067 97 V CA 3.573 65.718 62.300 -0.259 0.000 1.047 97 V CB 0.211 32.043 31.823 0.016 0.000 0.649 97 V HN -0.038 7.736 8.190 -0.694 0.000 0.447 98 E N -2.641 117.421 120.200 -0.230 0.000 2.230 98 E HA -0.221 3.942 4.350 -0.311 0.000 0.192 98 E C 1.731 178.204 176.600 -0.212 0.000 0.987 98 E CA 2.207 58.463 56.400 -0.241 0.000 0.841 98 E CB -0.073 29.514 29.700 -0.188 0.000 0.783 98 E HN -0.458 7.715 8.360 -0.191 0.072 0.481 99 K N -1.627 118.654 120.400 -0.199 0.000 2.020 99 K HA -0.179 4.069 4.320 -0.121 0.000 0.206 99 K C 1.173 177.684 176.600 -0.148 0.000 1.038 99 K CA 2.646 58.840 56.287 -0.155 0.000 0.947 99 K CB 0.706 33.116 32.500 -0.150 0.000 0.744 99 K HN 0.064 7.942 8.250 -0.226 0.237 0.442 100 E N -4.209 115.876 120.200 -0.191 0.000 2.190 100 E HA -0.115 4.188 4.350 -0.079 0.000 0.191 100 E C 0.356 176.900 176.600 -0.094 0.000 0.978 100 E CA 0.948 57.271 56.400 -0.129 0.000 0.839 100 E CB 0.677 30.285 29.700 -0.154 0.000 0.787 100 E HN -0.005 8.061 8.360 -0.271 0.131 0.473 101 A N -2.250 120.473 122.820 -0.161 0.000 2.765 101 A HA -0.350 4.260 4.320 -0.173 -0.394 0.286 101 A C -0.363 177.251 177.584 0.049 0.000 1.457 101 A CA 1.116 53.072 52.037 -0.136 0.000 0.899 101 A CB -1.799 17.017 19.000 -0.308 0.000 0.983 101 A HN -0.066 7.857 8.150 -0.237 0.084 0.584 102 N N -3.330 115.400 118.700 0.050 0.000 2.188 102 N HA -0.259 4.547 4.740 0.110 0.000 0.184 102 N C -0.404 175.184 175.510 0.130 0.000 1.018 102 N CA 1.999 55.109 53.050 0.101 0.000 0.858 102 N CB 0.096 38.635 38.487 0.087 0.000 0.989 102 N HN 0.182 8.508 8.380 -0.010 0.049 0.426 103 A N -4.577 118.342 122.820 0.166 0.000 2.029 103 A HA 0.021 4.413 4.320 0.121 0.000 0.230 103 A C -1.361 176.339 177.584 0.193 0.000 2.841 103 A CA 0.141 52.265 52.037 0.144 0.000 2.008 103 A CB -1.107 17.948 19.000 0.092 0.000 0.283 103 A HN -0.330 7.941 8.150 0.200 0.000 0.875 104 F N -0.150 119.782 119.950 -0.030 0.000 2.748 104 F HA -0.282 4.225 4.527 -0.032 0.000 0.299 104 F C 0.590 176.357 175.800 -0.056 0.000 1.154 104 F CA 0.460 58.438 58.000 -0.036 0.000 1.446 104 F CB 0.286 39.268 39.000 -0.029 0.000 1.112 104 F HN 0.461 8.958 8.300 0.329 0.000 0.584 105 K N -0.617 119.818 120.400 0.058 0.000 2.103 105 K HA -0.465 3.834 4.320 -0.035 0.000 0.207 105 K C 1.738 178.231 176.600 -0.178 0.000 1.048 105 K CA 2.994 59.243 56.287 -0.063 0.000 0.930 105 K CB -1.091 31.360 32.500 -0.082 0.000 0.716 105 K HN -0.196 8.041 8.250 0.094 0.070 0.444 106 D N 0.592 120.889 120.400 -0.171 0.000 2.254 106 D HA -0.291 4.209 4.640 -0.233 0.000 0.201 106 D C 1.975 178.151 176.300 -0.207 0.000 0.998 106 D CA 3.245 57.125 54.000 -0.201 0.000 0.885 106 D CB -0.342 40.363 40.800 -0.159 0.000 0.915 106 D HN -0.502 7.788 8.370 -0.112 0.013 0.460 107 K N -1.294 118.975 120.400 -0.219 0.000 2.057 107 K HA -0.305 3.896 4.320 -0.199 0.000 0.207 107 K C 2.034 178.556 176.600 -0.131 0.000 1.049 107 K CA 3.109 59.282 56.287 -0.191 0.000 0.931 107 K CB -0.057 32.325 32.500 -0.196 0.000 0.714 107 K HN -0.179 7.770 8.250 -0.225 0.165 0.440 108 L N -0.428 120.715 121.223 -0.133 0.000 2.034 108 L HA -0.161 4.143 4.340 -0.060 0.000 0.203 108 L C 1.105 177.890 176.870 -0.141 0.000 1.074 108 L CA 2.981 57.760 54.840 -0.101 0.000 0.748 108 L CB -0.473 41.550 42.059 -0.060 0.000 0.905 108 L HN 0.043 8.088 8.230 -0.144 0.098 0.439 109 Q N -0.499 119.068 119.800 -0.388 0.000 2.096 109 Q HA -0.425 3.787 4.340 -0.215 0.000 0.208 109 Q C 2.236 178.240 176.000 0.007 0.000 0.993 109 Q CA 3.736 59.290 55.803 -0.415 0.000 0.862 109 Q CB -0.071 28.184 28.738 -0.804 0.000 0.915 109 Q HN -0.365 7.607 8.270 -0.498 0.000 0.416 110 A N -3.729 119.051 122.820 -0.066 0.000 2.167 110 A HA -0.054 4.295 4.320 0.049 0.000 0.214 110 A C 0.808 178.389 177.584 -0.005 0.000 1.151 110 A CA 1.498 53.530 52.037 -0.008 0.000 0.735 110 A CB -0.679 18.288 19.000 -0.054 0.000 0.802 110 A HN 0.160 8.106 8.150 -0.146 0.116 0.467 111 A N -1.111 121.690 122.820 -0.032 0.000 1.898 111 A HA -0.120 4.181 4.320 -0.032 0.000 0.214 111 A C 1.623 179.191 177.584 -0.027 0.000 1.183 111 A CA 2.481 54.498 52.037 -0.034 0.000 0.622 111 A CB 0.209 19.180 19.000 -0.049 0.000 0.824 111 A HN -0.345 7.565 8.150 -0.057 0.206 0.444 112 V N -4.440 115.443 119.914 -0.051 0.000 2.407 112 V HA -0.256 3.801 4.120 -0.105 0.000 0.245 112 V C 1.668 177.812 176.094 0.083 0.000 1.041 112 V CA 2.489 64.715 62.300 -0.124 0.000 1.040 112 V CB -0.254 31.221 31.823 -0.581 0.000 0.671 112 V HN -0.078 8.084 8.190 -0.046 0.000 0.455 113 Q N -2.165 117.792 119.800 0.261 0.000 2.325 113 Q HA -0.376 4.243 4.340 0.465 0.000 0.211 113 Q C 2.036 178.099 176.000 0.106 0.000 0.988 113 Q CA 2.995 58.978 55.803 0.301 0.000 0.887 113 Q CB -0.039 28.837 28.738 0.230 0.000 0.915 113 Q HN -0.525 7.890 8.270 0.242 0.000 0.440 114 T N -3.454 111.129 114.554 0.048 0.000 2.851 114 T HA -0.199 4.149 4.350 -0.004 0.000 0.262 114 T C 1.543 176.214 174.700 -0.048 0.000 1.043 114 T CA 3.728 65.826 62.100 -0.003 0.000 1.140 114 T CB -0.559 68.305 68.868 -0.006 0.000 0.872 114 T HN -0.750 7.364 8.240 0.049 0.156 0.446 115 T N 6.250 120.768 114.554 -0.060 0.000 2.680 115 T HA -0.420 4.054 4.350 -0.121 -0.196 0.268 115 T C 1.835 176.321 174.700 -0.356 0.000 1.033 115 T CA 4.896 66.901 62.100 -0.157 0.000 1.152 115 T CB -0.738 68.071 68.868 -0.099 0.000 0.859 115 T HN -0.286 7.848 8.240 -0.026 0.090 0.452 116 V N 0.570 120.325 119.914 -0.265 0.000 2.626 116 V HA -0.185 3.593 4.120 -0.571 0.000 0.252 116 V C 2.244 178.210 176.094 -0.214 0.000 1.067 116 V CA 3.040 65.149 62.300 -0.319 0.000 1.081 116 V CB -0.438 31.296 31.823 -0.147 0.000 0.686 116 V HN -0.239 7.997 8.190 -0.111 -0.112 0.468 117 Q N 1.122 120.845 119.800 -0.128 0.000 2.187 117 Q HA -0.184 4.117 4.340 -0.066 0.000 0.199 117 Q C 1.912 177.873 176.000 -0.066 0.000 0.957 117 Q CA 2.666 58.425 55.803 -0.074 0.000 0.857 117 Q CB -0.112 28.603 28.738 -0.038 0.000 0.929 117 Q HN 0.373 8.404 8.270 -0.106 0.175 0.453 118 E N -0.054 120.097 120.200 -0.082 0.000 2.112 118 E HA -0.287 4.069 4.350 0.010 0.000 0.190 118 E C 2.300 178.894 176.600 -0.010 0.000 0.979 118 E CA 2.902 59.290 56.400 -0.020 0.000 0.814 118 E CB -0.146 29.562 29.700 0.014 0.000 0.762 118 E HN -0.079 8.120 8.360 -0.114 0.093 0.460 119 S N -1.446 114.172 115.700 -0.137 0.000 2.465 119 S HA -0.370 4.185 4.470 0.142 0.000 0.241 119 S C 0.923 175.526 174.600 0.006 0.000 1.000 119 S CA 2.989 61.145 58.200 -0.074 0.000 0.964 119 S CB -0.502 62.432 63.200 -0.443 0.000 0.763 119 S HN -0.258 7.880 8.310 -0.288 0.000 0.512 120 Q N 0.836 120.623 119.800 -0.021 0.000 2.033 120 Q HA -0.291 4.060 4.340 0.018 0.000 0.196 120 Q C 1.673 177.701 176.000 0.047 0.000 0.970 120 Q CA 3.359 59.169 55.803 0.011 0.000 0.828 120 Q CB -0.002 28.732 28.738 -0.006 0.000 0.895 120 Q HN -0.645 7.412 8.270 -0.056 0.179 0.440 121 K N -0.790 119.638 120.400 0.046 0.000 2.009 121 K HA -0.315 4.036 4.320 0.053 0.000 0.210 121 K C 2.622 179.273 176.600 0.086 0.000 1.049 121 K CA 3.105 59.428 56.287 0.060 0.000 0.929 121 K CB -0.739 31.794 32.500 0.054 0.000 0.714 121 K HN -0.601 7.667 8.250 0.031 0.000 0.440 122 L N -2.069 119.222 121.223 0.113 0.000 2.349 122 L HA -0.186 4.229 4.340 0.124 0.000 0.220 122 L C 1.368 178.327 176.870 0.148 0.000 1.130 122 L CA 2.374 57.301 54.840 0.145 0.000 0.791 122 L CB -0.120 42.069 42.059 0.216 0.000 0.918 122 L HN -0.433 7.865 8.230 0.113 0.000 0.444 123 A N -1.881 121.020 122.820 0.134 0.000 1.930 123 A HA -0.182 4.234 4.320 0.159 0.000 0.215 123 A C 1.818 179.484 177.584 0.136 0.000 1.176 123 A CA 2.917 55.037 52.037 0.138 0.000 0.632 123 A CB -0.735 18.330 19.000 0.108 0.000 0.819 123 A HN -0.536 7.487 8.150 0.115 0.196 0.445 124 K N -1.809 118.656 120.400 0.108 0.000 2.296 124 K HA -0.187 4.198 4.320 0.108 0.000 0.200 124 K C 2.240 178.891 176.600 0.085 0.000 1.048 124 K CA 2.052 58.396 56.287 0.095 0.000 0.966 124 K CB -0.156 32.387 32.500 0.071 0.000 0.754 124 K HN -0.438 7.779 8.250 0.095 0.091 0.466 125 E N -0.318 119.934 120.200 0.086 0.000 2.028 125 E HA -0.237 4.150 4.350 0.061 0.000 0.191 125 E C 2.844 179.491 176.600 0.078 0.000 0.988 125 E CA 3.418 59.863 56.400 0.075 0.000 0.799 125 E CB 0.001 29.747 29.700 0.077 0.000 0.755 125 E HN -0.549 7.749 8.360 0.094 0.118 0.447 126 V N -1.269 118.704 119.914 0.098 0.000 3.041 126 V HA -0.201 3.967 4.120 0.079 0.000 0.260 126 V C 1.645 177.803 176.094 0.106 0.000 1.105 126 V CA 1.527 63.887 62.300 0.099 0.000 1.125 126 V CB -0.889 31.006 31.823 0.120 0.000 0.730 126 V HN -0.688 7.569 8.190 0.112 0.000 0.479 127 A N -0.445 122.446 122.820 0.119 0.000 2.070 127 A HA -0.198 4.205 4.320 0.139 0.000 0.220 127 A C 0.527 178.141 177.584 0.049 0.000 1.159 127 A CA 2.223 54.326 52.037 0.110 0.000 0.656 127 A CB -0.843 18.231 19.000 0.122 0.000 0.800 127 A HN -0.608 7.464 8.150 0.122 0.150 0.453 128 S N -3.010 112.718 115.700 0.047 0.000 2.419 128 S HA -0.265 4.215 4.470 0.018 0.000 0.235 128 S C 0.860 175.470 174.600 0.017 0.000 1.019 128 S CA 2.281 60.496 58.200 0.026 0.000 0.982 128 S CB 0.199 63.417 63.200 0.029 0.000 0.789 128 S HN -0.619 7.685 8.310 0.059 0.041 0.490 129 N N -1.428 117.288 118.700 0.026 0.000 3.540 129 N HA -0.502 4.255 4.740 0.028 0.000 0.224 129 N C 1.266 176.785 175.510 0.015 0.000 0.162 129 N CA 3.133 56.194 53.050 0.017 0.000 3.550 129 N CB -1.487 36.998 38.487 -0.004 0.000 1.144 129 N HN 0.033 8.297 8.380 0.042 0.141 0.272 130 M N -1.413 118.192 119.600 0.008 0.000 2.781 130 M HA -0.439 4.045 4.480 0.005 0.000 0.138 130 M C -0.631 175.672 176.300 0.006 0.000 0.709 130 M CA 2.977 58.281 55.300 0.008 0.000 0.527 130 M CB -0.438 32.170 32.600 0.013 0.000 1.956 130 M HN 0.476 8.725 8.290 0.004 0.043 0.254 131 E N -2.809 117.396 120.200 0.008 0.000 3.303 131 E HA -0.356 3.999 4.350 0.009 0.000 0.302 131 E C -1.450 175.154 176.600 0.006 0.000 0.902 131 E CA 1.311 57.714 56.400 0.006 0.000 1.042 131 E CB -0.800 28.901 29.700 0.002 0.000 1.528 131 E HN 0.379 8.668 8.360 0.012 0.079 0.424 132 E N -4.892 115.313 120.200 0.008 0.000 2.858 132 E HA 0.178 4.532 4.350 0.006 0.000 0.195 132 E C -0.786 175.820 176.600 0.008 0.000 0.952 132 E CA -0.234 56.170 56.400 0.007 0.000 1.294 132 E CB 0.777 30.480 29.700 0.005 0.000 1.048 132 E HN -0.174 8.157 8.360 0.010 0.035 0.485 133 T N -0.945 113.615 114.554 0.011 0.000 5.047 133 T HA -0.021 4.334 4.350 0.010 0.000 0.324 133 T C -2.150 172.559 174.700 0.015 0.000 0.885 133 T CA 0.992 63.099 62.100 0.012 0.000 0.672 133 T CB -0.101 68.773 68.868 0.012 0.000 0.762 133 T HN -0.210 8.038 8.240 0.012 0.000 0.353 134 N N -0.932 117.779 118.700 0.017 0.000 2.588 134 N HA 0.240 4.994 4.740 0.023 0.000 0.298 134 N C -1.125 174.398 175.510 0.022 0.000 1.718 134 N CA -0.416 52.648 53.050 0.023 0.000 0.888 134 N CB 0.468 38.972 38.487 0.029 0.000 1.389 134 N HN -0.305 8.084 8.380 0.015 0.000 0.491 135 K N -0.710 119.699 120.400 0.016 0.000 2.168 135 K HA -0.085 4.245 4.320 0.017 0.000 0.201 135 K C 1.492 178.099 176.600 0.011 0.000 1.049 135 K CA 1.408 57.703 56.287 0.014 0.000 0.974 135 K CB 0.286 32.792 32.500 0.010 0.000 0.792 135 K HN 0.067 8.325 8.250 0.013 0.000 0.463 136 K N -0.068 120.336 120.400 0.008 0.000 2.148 136 K HA -0.205 4.115 4.320 -0.001 0.000 0.204 136 K C 0.820 177.422 176.600 0.002 0.000 1.050 136 K CA 2.410 58.698 56.287 0.002 0.000 0.942 136 K CB -0.341 32.159 32.500 -0.001 0.000 0.724 136 K HN -0.136 8.119 8.250 0.008 0.000 0.446 137 L N -4.857 116.373 121.223 0.011 0.000 2.552 137 L HA -0.109 4.233 4.340 0.004 0.000 0.227 137 L C 0.879 177.764 176.870 0.025 0.000 1.146 137 L CA 0.893 55.742 54.840 0.016 0.000 0.858 137 L CB -0.802 41.275 42.059 0.029 0.000 0.969 137 L HN -0.273 7.944 8.230 0.014 0.022 0.451 138 A N 0.156 122.991 122.820 0.024 0.000 1.854 138 A HA 0.037 4.386 4.320 0.049 0.000 0.214 138 A C -0.982 176.617 177.584 0.025 0.000 1.192 138 A CA 3.247 55.304 52.037 0.033 0.000 0.611 138 A CB -2.284 16.733 19.000 0.029 0.000 0.832 138 A HN -0.236 7.720 8.150 0.019 0.205 0.442 139 P HA 0.073 4.493 4.420 0.000 0.000 0.237 139 P C -1.487 175.798 177.300 -0.025 0.000 1.723 139 P CA 0.035 63.132 63.100 -0.005 0.000 0.882 139 P CB -1.846 29.849 31.700 -0.009 0.000 1.810 140 K N -6.317 114.068 120.400 -0.026 0.000 2.765 140 K HA 0.054 4.320 4.320 -0.091 0.000 0.168 140 K C 0.401 176.960 176.600 -0.069 0.000 1.849 140 K CA 0.568 56.815 56.287 -0.067 0.000 1.350 140 K CB 0.178 32.636 32.500 -0.070 0.000 2.021 140 K HN -0.226 7.920 8.250 -0.001 0.104 0.603 141 I N 2.054 122.625 120.570 0.002 0.000 2.226 141 I HA -0.443 3.754 4.170 0.045 0.000 0.245 141 I C 0.298 176.488 176.117 0.121 0.000 1.100 141 I CA 3.741 65.083 61.300 0.070 0.000 1.374 141 I CB 0.428 38.502 38.000 0.124 0.000 1.057 141 I HN -0.559 7.662 8.210 0.018 0.000 0.413 142 K N -0.787 119.683 120.400 0.117 0.000 2.020 142 K HA -0.494 4.180 4.320 0.589 0.000 0.212 142 K C 1.869 178.275 176.600 -0.323 0.000 1.050 142 K CA 3.391 59.769 56.287 0.151 0.000 0.929 142 K CB -1.553 31.023 32.500 0.128 0.000 0.714 142 K HN -0.714 7.588 8.250 0.086 0.000 0.443 143 Q N -2.054 117.601 119.800 -0.242 0.000 2.500 143 Q HA -0.212 3.892 4.340 -0.393 0.000 0.213 143 Q C 0.858 176.647 176.000 -0.351 0.000 0.974 143 Q CA 2.116 57.727 55.803 -0.320 0.000 0.918 143 Q CB -0.794 27.817 28.738 -0.212 0.000 0.980 143 Q HN 0.216 8.403 8.270 -0.138 0.000 0.505 144 A N -0.521 122.131 122.820 -0.280 0.000 1.855 144 A HA -0.196 3.767 4.320 -0.595 0.000 0.213 144 A C 1.428 179.017 177.584 0.010 0.000 1.195 144 A CA 2.632 54.535 52.037 -0.224 0.000 0.610 144 A CB -0.126 18.833 19.000 -0.069 0.000 0.837 144 A HN -0.244 7.567 8.150 -0.188 0.226 0.444 145 Y N -3.777 116.623 120.300 0.166 0.000 2.200 145 Y HA -0.417 4.453 4.550 0.533 0.000 0.290 145 Y C 1.431 177.422 175.900 0.151 0.000 1.137 145 Y CA 1.307 59.590 58.100 0.307 0.000 1.163 145 Y CB -0.746 37.951 38.460 0.394 0.000 0.988 145 Y HN -0.521 7.879 8.280 0.200 0.000 0.518 146 D N -1.071 118.684 120.400 -1.075 0.000 2.311 146 D HA -0.335 4.159 4.640 -0.244 0.000 0.212 146 D C 1.209 177.303 176.300 -0.344 0.000 0.972 146 D CA 3.684 57.310 54.000 -0.623 0.000 0.887 146 D CB -0.265 40.095 40.800 -0.733 0.000 0.915 146 D HN -0.591 6.631 8.370 -1.913 0.000 0.497 147 D N -0.581 119.632 120.400 -0.311 0.000 2.162 147 D HA -0.155 4.271 4.640 -0.357 0.000 0.203 147 D C 2.023 178.227 176.300 -0.160 0.000 0.967 147 D CA 3.351 57.222 54.000 -0.213 0.000 0.840 147 D CB 0.068 40.934 40.800 0.110 0.000 0.972 147 D HN -0.651 7.337 8.370 -0.338 0.179 0.482 148 F N -0.486 119.496 119.950 0.055 0.000 2.051 148 F HA -0.292 4.238 4.527 0.006 0.000 0.296 148 F C 2.263 177.984 175.800 -0.133 0.000 1.122 148 F CA 3.376 61.361 58.000 -0.026 0.000 1.201 148 F CB -0.523 38.453 39.000 -0.039 0.000 0.978 148 F HN -0.647 7.269 8.300 -0.492 0.089 0.472 149 V N -2.866 116.988 119.914 -0.100 0.000 2.759 149 V HA -0.415 3.217 4.120 -0.813 0.000 0.256 149 V C 1.876 177.592 176.094 -0.630 0.000 1.080 149 V CA 3.568 65.448 62.300 -0.701 0.000 1.101 149 V CB -0.794 30.474 31.823 -0.926 0.000 0.698 149 V HN -0.487 7.710 8.190 0.010 0.000 0.477 150 K N -0.512 119.625 120.400 -0.439 0.000 2.021 150 K HA -0.080 4.147 4.320 -0.386 -0.139 0.205 150 K C 1.262 177.615 176.600 -0.411 0.000 1.047 150 K CA 1.875 57.876 56.287 -0.478 0.000 0.943 150 K CB -0.293 31.824 32.500 -0.639 0.000 0.725 150 K HN -0.784 7.093 8.250 -0.367 0.153 0.439 151 H N -2.831 116.202 119.070 -0.062 0.000 2.403 151 H HA -0.010 4.530 4.556 -0.027 0.000 0.298 151 H C 1.820 177.147 175.328 -0.001 0.000 1.059 151 H CA 2.286 58.319 56.048 -0.025 0.000 1.363 151 H CB 0.644 30.397 29.762 -0.014 0.000 1.410 151 H HN -0.025 7.781 8.280 -0.614 0.106 0.528 152 A N -0.593 122.314 122.820 0.144 0.000 1.869 152 A HA -0.368 4.050 4.320 0.164 0.000 0.218 152 A C 1.241 178.968 177.584 0.238 0.000 1.203 152 A CA 3.567 55.744 52.037 0.234 0.000 0.638 152 A CB -0.671 18.552 19.000 0.373 0.000 0.831 152 A HN 0.581 8.697 8.150 0.127 0.110 0.450 153 E N -5.258 115.058 120.200 0.194 0.000 2.511 153 E HA -0.185 4.588 4.350 0.253 -0.271 0.196 153 E C 1.331 177.989 176.600 0.098 0.000 1.066 153 E CA 1.275 57.800 56.400 0.208 0.000 0.871 153 E CB -0.370 29.492 29.700 0.270 0.000 0.863 153 E HN -0.506 7.893 8.360 0.065 0.000 0.520 154 E N 1.014 121.250 120.200 0.060 0.000 2.158 154 E HA -0.199 4.177 4.350 0.043 0.000 0.191 154 E C 1.620 178.248 176.600 0.047 0.000 0.982 154 E CA 2.312 58.742 56.400 0.050 0.000 0.823 154 E CB 0.214 29.956 29.700 0.071 0.000 0.766 154 E HN -0.075 8.158 8.360 0.060 0.162 0.468 155 V N 0.688 120.616 119.914 0.023 0.000 2.379 155 V HA -0.388 3.745 4.120 0.022 0.000 0.245 155 V C 1.559 177.645 176.094 -0.013 0.000 1.044 155 V CA 3.407 65.702 62.300 -0.009 0.000 1.036 155 V CB -0.167 31.594 31.823 -0.103 0.000 0.664 155 V HN -0.635 7.570 8.190 0.025 0.000 0.453 156 Q N -1.372 118.418 119.800 -0.017 0.000 2.224 156 Q HA -0.359 3.927 4.340 -0.090 0.000 0.203 156 Q C 2.313 178.339 176.000 0.042 0.000 0.970 156 Q CA 3.514 59.299 55.803 -0.030 0.000 0.865 156 Q CB -0.639 28.087 28.738 -0.020 0.000 0.922 156 Q HN 0.011 8.288 8.270 0.012 0.000 0.445 157 K N 0.420 120.861 120.400 0.069 0.000 2.002 157 K HA -0.373 4.023 4.320 0.126 0.000 0.209 157 K C 2.329 178.990 176.600 0.102 0.000 1.048 157 K CA 3.831 60.176 56.287 0.096 0.000 0.930 157 K CB -0.238 32.304 32.500 0.071 0.000 0.714 157 K HN -0.551 7.609 8.250 0.059 0.125 0.438 158 K N -1.467 118.979 120.400 0.078 0.000 2.167 158 K HA -0.107 4.454 4.320 0.078 -0.194 0.203 158 K C 2.605 179.262 176.600 0.095 0.000 1.052 158 K CA 1.169 57.504 56.287 0.079 0.000 0.956 158 K CB -0.220 32.319 32.500 0.065 0.000 0.735 158 K HN -0.870 7.419 8.250 0.065 0.000 0.451 159 L N 0.354 121.627 121.223 0.084 0.000 2.042 159 L HA -0.392 4.013 4.340 0.108 0.000 0.210 159 L C 2.069 179.001 176.870 0.103 0.000 1.076 159 L CA 3.142 58.032 54.840 0.084 0.000 0.749 159 L CB -0.790 41.286 42.059 0.028 0.000 0.893 159 L HN 0.299 8.479 8.230 0.064 0.088 0.432 160 H N -2.589 116.506 119.070 0.042 0.000 2.426 160 H HA -0.333 4.246 4.556 0.038 0.000 0.298 160 H C 2.158 177.509 175.328 0.039 0.000 1.107 160 H CA 3.177 59.247 56.048 0.037 0.000 1.298 160 H CB 0.127 29.905 29.762 0.027 0.000 1.377 160 H HN -0.157 8.212 8.280 0.149 0.000 0.519 161 E N -2.445 117.864 120.200 0.183 0.000 2.285 161 E HA -0.156 4.248 4.350 0.091 0.000 0.194 161 E C 0.866 177.527 176.600 0.102 0.000 0.997 161 E CA 1.698 58.163 56.400 0.109 0.000 0.845 161 E CB 0.056 29.803 29.700 0.078 0.000 0.782 161 E HN -0.506 7.832 8.360 0.173 0.126 0.491 162 A N -0.746 122.141 122.820 0.112 0.000 1.968 162 A HA -0.113 4.262 4.320 0.093 0.000 0.217 162 A C 1.697 179.344 177.584 0.106 0.000 1.169 162 A CA 2.373 54.473 52.037 0.104 0.000 0.638 162 A CB -1.097 17.971 19.000 0.113 0.000 0.812 162 A HN -0.249 7.803 8.150 0.122 0.171 0.446 163 A N -2.447 120.443 122.820 0.117 0.000 2.009 163 A HA -0.212 4.322 4.320 0.093 -0.158 0.222 163 A C 0.338 177.972 177.584 0.082 0.000 1.175 163 A CA 2.518 54.618 52.037 0.106 0.000 0.651 163 A CB 0.105 19.190 19.000 0.142 0.000 0.815 163 A HN -0.412 7.819 8.150 0.135 0.000 0.459 164 T N -5.170 109.432 114.554 0.079 0.000 3.488 164 T HA -0.036 4.343 4.350 0.049 0.000 0.312 164 T C -1.033 173.699 174.700 0.053 0.000 0.931 164 T CA -0.982 61.152 62.100 0.056 0.000 0.982 164 T CB 0.894 69.789 68.868 0.045 0.000 1.198 164 T HN -0.683 7.583 8.240 0.090 0.028 0.545 165 K N 1.033 121.471 120.400 0.064 0.000 5.587 165 K HA -0.460 3.945 4.320 0.061 -0.049 0.436 165 K C -1.134 175.491 176.600 0.042 0.000 1.020 165 K CA 1.300 57.621 56.287 0.056 0.000 1.212 165 K CB -1.211 31.323 32.500 0.057 0.000 1.905 165 K HN -0.039 8.105 8.250 0.076 0.152 0.351 166 Q N 0.000 119.824 119.800 0.040 0.000 2.315 166 Q HA 0.000 4.354 4.340 0.023 0.000 0.214 166 Q CA 0.000 55.819 55.803 0.027 0.000 1.022 166 Q CB 0.000 28.751 28.738 0.021 0.000 1.108 166 Q HN 0.000 8.298 8.270 0.047 0.000 0.481