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 3it8_1_C DATA FIRST_RESID 6 DATA SEQUENCE RTPSDKPVAH VVANPQAEGQ LQWLNRRANA LLANGVELRD NQLVVPSEGL DATA SEQUENCE YLIYSQVLFK GQGcPSTHVL LTHTISRIAV SYQTKVNLLS AIKSPcQRET DATA SEQUENCE PEGAEAKPWY EPIYLGGVFQ LEKGDRLSAE INRPDYLLFA ESGQVYFGII DATA SEQUENCE AL 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 6 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 6 R C 0.000 176.300 176.300 -0.001 0.000 0.893 6 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 6 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 7 T N 5.455 120.008 114.554 -0.002 0.000 2.751 7 T HA 0.177 4.529 4.350 0.003 0.000 0.290 7 T C -1.393 173.305 174.700 -0.002 0.000 0.919 7 T CA -0.604 61.495 62.100 -0.001 0.000 1.136 7 T CB 0.864 69.731 68.868 -0.002 0.000 0.875 7 T HN 0.323 8.563 8.240 -0.000 0.000 0.532 8 P HA -0.160 4.260 4.420 -0.000 0.000 0.217 8 P C 1.212 178.510 177.300 -0.002 0.000 1.148 8 P CA 1.425 64.526 63.100 0.000 0.000 0.834 8 P CB 0.264 31.966 31.700 0.005 0.000 0.783 9 S N -5.460 110.238 115.700 -0.003 0.000 1.660 9 S HA -0.054 4.418 4.470 0.003 0.000 0.105 9 S C 0.767 175.363 174.600 -0.006 0.000 0.494 9 S CA 0.623 58.820 58.200 -0.006 0.000 1.581 9 S CB -1.083 62.112 63.200 -0.008 0.000 0.827 9 S HN 0.128 8.438 8.310 -0.000 0.000 0.258 10 D N 0.959 121.357 120.400 -0.004 0.000 1.946 10 D HA -0.124 4.518 4.640 0.003 0.000 0.180 10 D C -0.362 175.935 176.300 -0.005 0.000 0.971 10 D CA 1.526 55.524 54.000 -0.003 0.000 1.012 10 D CB -1.565 39.231 40.800 -0.006 0.000 1.219 10 D HN 0.725 9.095 8.370 -0.000 0.000 0.592 11 K N 2.227 122.620 120.400 -0.011 0.000 2.322 11 K HA 0.374 4.696 4.320 0.003 0.000 0.283 11 K C -2.325 174.275 176.600 -0.000 0.000 1.042 11 K CA -1.191 55.083 56.287 -0.020 0.000 0.958 11 K CB 0.880 33.359 32.500 -0.034 0.000 0.984 11 K HN 0.162 8.412 8.250 -0.000 0.000 0.473 12 P HA -0.013 4.407 4.420 -0.000 0.000 0.267 12 P C -0.758 176.583 177.300 0.069 0.000 1.205 12 P CA -0.030 63.107 63.100 0.061 0.000 0.765 12 P CB 1.008 32.788 31.700 0.134 0.000 0.828 13 V N 1.793 121.740 119.914 0.054 0.000 3.216 13 V HA 0.848 4.969 4.120 0.003 0.000 0.302 13 V C -1.885 174.218 176.094 0.016 0.000 1.286 13 V CA -0.733 61.597 62.300 0.051 0.000 1.048 13 V CB 2.221 34.072 31.823 0.047 0.000 1.081 13 V HN 0.812 9.002 8.190 -0.000 0.000 0.442 14 A N 2.589 125.407 122.820 -0.003 0.000 2.565 14 A HA 0.744 5.066 4.320 0.003 0.000 0.298 14 A C -1.835 175.718 177.584 -0.052 0.000 1.062 14 A CA -0.177 51.824 52.037 -0.059 0.000 0.723 14 A CB 1.298 20.197 19.000 -0.169 0.000 1.282 14 A HN 1.745 9.895 8.150 -0.000 0.000 0.400 15 H N 1.094 120.105 119.070 -0.097 0.000 3.036 15 H HA 0.548 5.106 4.556 0.002 0.000 0.295 15 H C -0.734 174.575 175.328 -0.032 0.000 1.124 15 H CA -0.140 55.877 56.048 -0.053 0.000 1.507 15 H CB 1.083 30.884 29.762 0.065 0.000 1.591 15 H HN 1.052 9.332 8.280 -0.000 0.000 0.510 16 V N 2.652 122.361 119.914 -0.342 0.000 2.713 16 V HA 0.745 4.867 4.120 0.003 0.000 0.307 16 V C -0.470 175.615 176.094 -0.016 0.000 1.052 16 V CA -0.733 61.490 62.300 -0.128 0.000 0.967 16 V CB 1.486 33.255 31.823 -0.090 0.000 1.019 16 V HN 0.441 8.631 8.190 -0.000 0.000 0.459 17 V N 2.488 122.543 119.914 0.236 0.000 3.046 17 V HA 0.904 5.026 4.120 0.003 0.000 0.316 17 V C 0.574 176.943 176.094 0.458 0.000 1.104 17 V CA -0.170 62.357 62.300 0.377 0.000 1.006 17 V CB 2.115 34.085 31.823 0.246 0.000 1.058 17 V HN 1.589 9.779 8.190 -0.000 0.000 0.440 18 A N 3.289 126.316 122.820 0.345 0.000 2.440 18 A HA 0.338 4.659 4.320 0.003 0.000 0.251 18 A C 0.215 177.757 177.584 -0.070 0.000 1.089 18 A CA -0.042 52.018 52.037 0.038 0.000 0.779 18 A CB -0.283 18.734 19.000 0.029 0.000 1.022 18 A HN 0.931 9.081 8.150 -0.000 0.000 0.492 19 N N 2.802 121.392 118.700 -0.183 0.000 2.411 19 N HA 0.235 4.977 4.740 0.003 0.000 0.259 19 N C -1.893 173.227 175.510 -0.650 0.000 1.103 19 N CA -1.724 51.163 53.050 -0.272 0.000 0.954 19 N CB 1.008 39.387 38.487 -0.180 0.000 1.085 19 N HN 0.266 8.646 8.380 -0.000 0.000 0.485 20 P HA -0.056 4.364 4.420 -0.000 0.000 0.225 20 P C 0.678 177.566 177.300 -0.685 0.000 1.156 20 P CA 0.657 63.028 63.100 -1.215 0.000 0.787 20 P CB 0.288 31.637 31.700 -0.585 0.000 0.802 21 Q N 0.058 119.632 119.800 -0.377 0.000 2.482 21 Q HA 0.184 4.525 4.340 0.003 0.000 0.209 21 Q C 0.424 176.333 176.000 -0.152 0.000 0.961 21 Q CA 0.099 55.783 55.803 -0.199 0.000 0.945 21 Q CB -0.884 27.776 28.738 -0.131 0.000 1.012 21 Q HN 0.038 8.308 8.270 -0.000 0.000 0.515 22 A N 1.125 123.827 122.820 -0.196 0.000 3.218 22 A HA 0.281 4.603 4.320 0.003 0.000 0.321 22 A C -0.473 177.136 177.584 0.041 0.000 1.012 22 A CA -0.693 51.296 52.037 -0.079 0.000 0.948 22 A CB -0.471 18.475 19.000 -0.089 0.000 1.050 22 A HN 0.461 8.611 8.150 -0.000 0.000 0.492 23 E N -0.007 120.248 120.200 0.092 0.000 2.508 23 E HA 0.276 4.628 4.350 0.003 0.000 0.266 23 E C 1.035 177.693 176.600 0.096 0.000 1.010 23 E CA 0.330 56.851 56.400 0.201 0.000 0.955 23 E CB 0.227 29.992 29.700 0.109 0.000 0.946 23 E HN 1.228 9.588 8.360 -0.000 0.000 0.454 24 G N 2.259 111.092 108.800 0.054 0.000 2.245 24 G HA2 -0.348 3.614 3.960 0.003 0.000 0.264 24 G HA3 -0.348 3.614 3.960 0.003 0.000 0.264 24 G C 0.053 174.936 174.900 -0.028 0.000 0.985 24 G CA 0.855 45.941 45.100 -0.024 0.000 0.625 24 G HN 0.904 9.194 8.290 -0.000 0.000 0.536 25 Q N -1.427 118.380 119.800 0.012 0.000 2.605 25 Q HA 0.811 5.153 4.340 0.003 0.000 0.296 25 Q C -1.151 174.829 176.000 -0.035 0.000 1.056 25 Q CA -1.348 54.437 55.803 -0.029 0.000 0.778 25 Q CB 1.927 30.641 28.738 -0.040 0.000 1.497 25 Q HN 0.618 8.888 8.270 -0.000 0.000 0.443 26 L N 1.754 122.886 121.223 -0.152 0.000 2.356 26 L HA 0.356 4.698 4.340 0.003 0.000 0.264 26 L C -1.140 175.436 176.870 -0.491 0.000 1.029 26 L CA 0.049 54.688 54.840 -0.335 0.000 0.897 26 L CB 1.222 43.024 42.059 -0.428 0.000 1.256 26 L HN 0.736 8.966 8.230 -0.000 0.000 0.444 27 Q N 3.886 123.450 119.800 -0.393 0.000 2.307 27 Q HA 0.326 4.668 4.340 0.003 0.000 0.262 27 Q C -1.595 174.222 176.000 -0.305 0.000 0.961 27 Q CA -0.627 54.990 55.803 -0.311 0.000 0.882 27 Q CB 0.916 29.571 28.738 -0.138 0.000 1.264 27 Q HN 0.666 8.936 8.270 -0.000 0.000 0.446 28 W N 4.876 126.202 121.300 0.043 0.000 2.315 28 W HA 0.433 5.094 4.660 0.000 0.000 0.316 28 W C -0.855 175.678 176.519 0.024 0.000 1.211 28 W CA -0.713 56.663 57.345 0.051 0.000 1.201 28 W CB 0.674 30.196 29.460 0.103 0.000 1.184 28 W HN 0.436 8.616 8.180 -0.000 0.000 0.544 29 L N 1.305 122.694 121.223 0.277 0.000 2.350 29 L HA 0.480 4.822 4.340 0.003 0.000 0.260 29 L C 0.373 177.320 176.870 0.128 0.000 1.015 29 L CA -1.059 53.870 54.840 0.149 0.000 0.821 29 L CB 1.443 43.549 42.059 0.079 0.000 1.370 29 L HN 0.591 8.821 8.230 -0.000 0.000 0.416 30 N N -0.779 117.970 118.700 0.081 0.000 2.159 30 N HA 0.061 4.803 4.740 0.003 0.000 0.217 30 N C 0.304 175.847 175.510 0.054 0.000 1.223 30 N CA -0.594 52.494 53.050 0.063 0.000 0.896 30 N CB 0.325 38.835 38.487 0.039 0.000 1.064 30 N HN 0.664 9.044 8.380 -0.000 0.000 0.518 31 R N 0.676 121.204 120.500 0.047 0.000 4.263 31 R HA 0.348 4.690 4.340 0.003 0.000 0.248 31 R C -0.427 175.894 176.300 0.035 0.000 1.796 31 R CA -0.504 55.617 56.100 0.035 0.000 1.518 31 R CB -0.152 30.163 30.300 0.024 0.000 1.342 31 R HN 0.007 8.277 8.270 -0.000 0.000 0.706 32 R N -0.246 120.283 120.500 0.048 0.000 2.905 32 R HA 0.469 4.811 4.340 0.003 0.000 0.260 32 R C 0.809 177.140 176.300 0.051 0.000 1.086 32 R CA -0.428 55.700 56.100 0.048 0.000 0.978 32 R CB 0.457 30.793 30.300 0.059 0.000 1.215 32 R HN 0.133 8.403 8.270 -0.000 0.000 0.480 33 A N 1.392 124.240 122.820 0.046 0.000 2.127 33 A HA -0.249 4.073 4.320 0.003 0.000 0.225 33 A C 0.569 178.180 177.584 0.044 0.000 1.543 33 A CA 1.960 54.021 52.037 0.040 0.000 0.873 33 A CB -0.584 18.440 19.000 0.040 0.000 0.808 33 A HN 0.668 8.818 8.150 -0.000 0.000 0.510 34 N N 0.308 119.043 118.700 0.058 0.000 2.908 34 N HA 0.513 5.254 4.740 0.003 0.000 0.316 34 N C -0.510 175.064 175.510 0.106 0.000 1.619 34 N CA 0.658 53.737 53.050 0.049 0.000 1.045 34 N CB 0.683 39.177 38.487 0.013 0.000 1.357 34 N HN 0.619 8.999 8.380 -0.000 0.000 0.501 35 A N 0.640 123.533 122.820 0.121 0.000 2.346 35 A HA 0.908 5.230 4.320 0.003 0.000 0.313 35 A C -0.563 177.092 177.584 0.117 0.000 1.140 35 A CA -0.444 51.700 52.037 0.179 0.000 0.826 35 A CB 1.381 20.467 19.000 0.143 0.000 1.332 35 A HN 0.313 8.463 8.150 -0.000 0.000 0.457 36 L N -0.271 121.025 121.223 0.122 0.000 2.434 36 L HA 0.654 4.995 4.340 0.003 0.000 0.260 36 L C -1.605 175.284 176.870 0.031 0.000 0.983 36 L CA -0.653 54.229 54.840 0.071 0.000 0.820 36 L CB 2.456 44.562 42.059 0.079 0.000 1.361 36 L HN 0.597 8.827 8.230 -0.000 0.000 0.410 37 L N 2.685 123.917 121.223 0.016 0.000 2.491 37 L HA 0.747 5.089 4.340 0.003 0.000 0.260 37 L C -1.130 175.742 176.870 0.003 0.000 1.200 37 L CA 0.252 55.089 54.840 -0.006 0.000 0.882 37 L CB 1.000 43.055 42.059 -0.007 0.000 1.058 37 L HN 0.684 8.914 8.230 -0.000 0.000 0.487 38 A N 1.861 124.685 122.820 0.006 0.000 2.530 38 A HA 0.766 5.087 4.320 0.003 0.000 0.288 38 A C 0.016 177.609 177.584 0.015 0.000 1.172 38 A CA -0.335 51.709 52.037 0.011 0.000 0.733 38 A CB 1.067 20.075 19.000 0.013 0.000 1.320 38 A HN 0.545 8.695 8.150 -0.000 0.000 0.419 39 N N -0.578 118.131 118.700 0.014 0.000 2.727 39 N HA -0.225 4.516 4.740 0.003 0.000 0.249 39 N C 0.944 176.469 175.510 0.025 0.000 1.048 39 N CA 2.538 55.599 53.050 0.018 0.000 0.714 39 N CB -1.268 37.230 38.487 0.018 0.000 0.959 39 N HN 2.209 10.589 8.380 -0.000 0.000 0.544 40 G N -2.101 106.710 108.800 0.019 0.000 2.313 40 G HA2 -0.278 3.684 3.960 0.003 0.000 0.215 40 G HA3 -0.278 3.684 3.960 0.003 0.000 0.215 40 G C 0.108 175.016 174.900 0.013 0.000 1.023 40 G CA 0.365 45.477 45.100 0.020 0.000 0.626 40 G HN 1.144 9.434 8.290 -0.000 0.000 0.503 41 V N 1.795 121.717 119.914 0.012 0.000 2.655 41 V HA 0.626 4.748 4.120 0.003 0.000 0.300 41 V C 0.074 176.152 176.094 -0.027 0.000 1.044 41 V CA 0.421 62.712 62.300 -0.015 0.000 1.095 41 V CB 1.119 32.924 31.823 -0.030 0.000 0.952 41 V HN 0.480 8.670 8.190 -0.000 0.000 0.485 42 E N 4.980 125.160 120.200 -0.034 0.000 2.244 42 E HA 0.559 4.911 4.350 0.003 0.000 0.266 42 E C -1.288 175.294 176.600 -0.031 0.000 0.914 42 E CA -1.014 55.372 56.400 -0.024 0.000 0.794 42 E CB 2.305 31.998 29.700 -0.012 0.000 1.210 42 E HN 0.635 8.995 8.360 -0.000 0.000 0.414 43 L N 2.441 123.658 121.223 -0.011 0.000 2.283 43 L HA 0.368 4.710 4.340 0.003 0.000 0.281 43 L C -0.933 175.955 176.870 0.030 0.000 1.033 43 L CA -0.085 54.761 54.840 0.010 0.000 0.848 43 L CB 0.381 42.456 42.059 0.027 0.000 1.226 43 L HN 0.458 8.688 8.230 -0.000 0.000 0.429 44 R N 3.778 124.298 120.500 0.033 0.000 2.534 44 R HA 0.354 4.696 4.340 0.003 0.000 0.301 44 R C -0.598 175.731 176.300 0.048 0.000 0.961 44 R CA -0.400 55.720 56.100 0.032 0.000 0.871 44 R CB 0.972 31.282 30.300 0.016 0.000 1.170 44 R HN 0.698 8.968 8.270 -0.000 0.000 0.446 45 D N 3.040 123.467 120.400 0.046 0.000 2.737 45 D HA -0.258 4.384 4.640 0.003 0.000 0.233 45 D C -0.362 175.986 176.300 0.080 0.000 1.155 45 D CA 1.574 55.602 54.000 0.048 0.000 0.667 45 D CB -0.790 40.029 40.800 0.031 0.000 1.060 45 D HN 0.891 9.261 8.370 -0.000 0.000 0.427 46 N N -0.652 118.119 118.700 0.119 0.000 2.782 46 N HA -0.234 4.508 4.740 0.003 0.000 0.251 46 N C -0.949 174.734 175.510 0.287 0.000 1.101 46 N CA 1.608 54.790 53.050 0.219 0.000 0.764 46 N CB -0.425 38.162 38.487 0.166 0.000 1.122 46 N HN 0.609 8.989 8.380 -0.000 0.000 0.561 47 Q N -0.187 119.722 119.800 0.182 0.000 2.397 47 Q HA 0.544 4.886 4.340 0.003 0.000 0.275 47 Q C -0.545 175.500 176.000 0.075 0.000 1.090 47 Q CA -0.895 55.006 55.803 0.164 0.000 0.809 47 Q CB 1.825 30.620 28.738 0.096 0.000 1.362 47 Q HN 0.159 8.429 8.270 -0.000 0.000 0.431 48 L N 1.550 122.788 121.223 0.025 0.000 2.326 48 L HA 0.461 4.802 4.340 0.003 0.000 0.278 48 L C -0.606 176.208 176.870 -0.093 0.000 1.092 48 L CA -0.814 53.954 54.840 -0.120 0.000 0.810 48 L CB 0.982 42.830 42.059 -0.352 0.000 1.153 48 L HN 0.306 8.536 8.230 -0.000 0.000 0.439 49 V N 3.966 123.826 119.914 -0.090 0.000 2.378 49 V HA 0.256 4.378 4.120 0.003 0.000 0.288 49 V C 0.198 176.231 176.094 -0.102 0.000 1.016 49 V CA -0.749 61.502 62.300 -0.082 0.000 0.840 49 V CB 1.817 33.613 31.823 -0.044 0.000 0.994 49 V HN 0.402 8.592 8.190 -0.000 0.000 0.431 50 V N 8.415 128.238 119.914 -0.152 0.000 2.572 50 V HA 0.161 4.283 4.120 0.003 0.000 0.291 50 V C -0.837 175.222 176.094 -0.058 0.000 1.039 50 V CA -0.494 61.697 62.300 -0.182 0.000 1.055 50 V CB 1.624 33.214 31.823 -0.389 0.000 0.969 50 V HN 0.824 9.014 8.190 -0.000 0.000 0.482 51 P HA 0.082 4.502 4.420 -0.000 0.000 0.257 51 P C 0.045 177.386 177.300 0.068 0.000 1.241 51 P CA 0.369 63.493 63.100 0.041 0.000 0.816 51 P CB 0.644 32.373 31.700 0.049 0.000 1.150 52 S N -1.860 113.912 115.700 0.120 0.000 2.567 52 S HA 0.314 4.786 4.470 0.003 0.000 0.270 52 S C -0.558 174.151 174.600 0.182 0.000 1.152 52 S CA -0.929 57.346 58.200 0.126 0.000 0.835 52 S CB 1.351 64.617 63.200 0.111 0.000 1.115 52 S HN -0.198 8.112 8.310 -0.000 0.000 0.459 53 E N 0.371 120.648 120.200 0.127 0.000 2.436 53 E HA 0.498 4.850 4.350 0.003 0.000 0.262 53 E C 0.605 177.316 176.600 0.184 0.000 1.063 53 E CA 1.007 57.488 56.400 0.135 0.000 0.944 53 E CB 0.543 30.291 29.700 0.082 0.000 0.950 53 E HN 1.233 9.593 8.360 -0.000 0.000 0.444 54 G N 0.373 109.304 108.800 0.218 0.000 2.352 54 G HA2 0.161 4.123 3.960 0.003 0.000 0.302 54 G HA3 0.161 4.123 3.960 0.003 0.000 0.302 54 G C -1.835 173.199 174.900 0.224 0.000 1.370 54 G CA -1.033 44.160 45.100 0.155 0.000 0.918 54 G HN 0.231 8.521 8.290 -0.000 0.000 0.610 55 L N 0.443 121.695 121.223 0.049 0.000 2.292 55 L HA 0.762 5.104 4.340 0.003 0.000 0.284 55 L C -0.784 176.085 176.870 -0.002 0.000 1.065 55 L CA -0.866 54.026 54.840 0.087 0.000 0.806 55 L CB 0.514 42.580 42.059 0.012 0.000 1.175 55 L HN 0.511 8.741 8.230 -0.000 0.000 0.431 56 Y N 3.518 123.875 120.300 0.096 0.000 2.462 56 Y HA 0.523 5.075 4.550 0.002 0.000 0.346 56 Y C -0.419 175.572 175.900 0.153 0.000 0.976 56 Y CA -1.101 57.063 58.100 0.107 0.000 1.044 56 Y CB 1.956 40.475 38.460 0.097 0.000 1.230 56 Y HN 0.355 8.635 8.280 -0.000 0.000 0.455 57 L N 4.843 126.238 121.223 0.288 0.000 2.264 57 L HA 0.619 4.960 4.340 0.003 0.000 0.289 57 L C -1.172 175.909 176.870 0.352 0.000 1.044 57 L CA -0.350 54.664 54.840 0.289 0.000 0.807 57 L CB -0.052 42.147 42.059 0.233 0.000 1.192 57 L HN 0.489 8.719 8.230 -0.000 0.000 0.425 58 I N 6.625 127.414 120.570 0.365 0.000 2.474 58 I HA 0.494 4.666 4.170 0.003 0.000 0.294 58 I C -0.993 175.297 176.117 0.289 0.000 1.005 58 I CA -0.800 60.645 61.300 0.242 0.000 1.113 58 I CB 1.543 39.655 38.000 0.187 0.000 1.289 58 I HN 0.721 8.931 8.210 -0.000 0.000 0.436 59 Y N 3.157 123.543 120.300 0.144 0.000 2.638 59 Y HA 0.808 5.359 4.550 0.002 0.000 0.335 59 Y C -0.854 175.084 175.900 0.062 0.000 1.155 59 Y CA -1.134 56.988 58.100 0.038 0.000 1.046 59 Y CB 1.684 40.206 38.460 0.103 0.000 1.303 59 Y HN 0.483 8.763 8.280 -0.000 0.000 0.460 60 S N 1.132 116.791 115.700 -0.069 0.000 2.558 60 S HA 0.446 4.917 4.470 0.003 0.000 0.277 60 S C -2.314 172.185 174.600 -0.169 0.000 1.143 60 S CA -0.628 57.525 58.200 -0.078 0.000 0.865 60 S CB 1.935 65.087 63.200 -0.080 0.000 1.102 60 S HN 1.014 9.324 8.310 -0.000 0.000 0.454 61 Q N 2.474 122.056 119.800 -0.364 0.000 2.315 61 Q HA 0.680 5.021 4.340 0.003 0.000 0.273 61 Q C -1.541 174.247 176.000 -0.353 0.000 1.053 61 Q CA -0.793 54.813 55.803 -0.327 0.000 0.817 61 Q CB 1.991 30.444 28.738 -0.475 0.000 1.326 61 Q HN 0.840 9.110 8.270 -0.000 0.000 0.423 62 V N 1.261 120.949 119.914 -0.377 0.000 2.914 62 V HA 0.715 4.837 4.120 0.003 0.000 0.314 62 V C -1.273 174.580 176.094 -0.401 0.000 1.084 62 V CA -0.947 61.047 62.300 -0.511 0.000 0.963 62 V CB 2.014 33.285 31.823 -0.920 0.000 1.025 62 V HN 0.814 9.004 8.190 -0.000 0.000 0.432 63 L N 3.787 124.771 121.223 -0.398 0.000 2.343 63 L HA 0.635 4.977 4.340 0.003 0.000 0.278 63 L C -1.402 175.283 176.870 -0.309 0.000 0.996 63 L CA -0.372 54.350 54.840 -0.197 0.000 0.831 63 L CB 1.405 43.457 42.059 -0.011 0.000 1.232 63 L HN 0.761 8.991 8.230 -0.000 0.000 0.413 64 F N 4.343 124.309 119.950 0.028 0.000 2.379 64 F HA 0.502 5.032 4.527 0.005 0.000 0.332 64 F C 0.258 175.947 175.800 -0.186 0.000 1.096 64 F CA -0.351 57.643 58.000 -0.009 0.000 1.105 64 F CB 1.461 40.553 39.000 0.153 0.000 1.189 64 F HN 0.311 8.611 8.300 -0.000 0.000 0.515 65 K N 1.388 121.589 120.400 -0.330 0.000 2.501 65 K HA 0.736 5.058 4.320 0.003 0.000 0.252 65 K C -1.237 174.623 176.600 -1.233 0.000 0.934 65 K CA -0.679 55.046 56.287 -0.936 0.000 0.797 65 K CB 2.179 34.218 32.500 -0.770 0.000 1.270 65 K HN 0.845 9.095 8.250 -0.000 0.000 0.431 66 G N 2.541 110.082 108.800 -2.098 0.000 2.682 66 G HA2 0.286 4.247 3.960 0.003 0.000 0.300 66 G HA3 0.286 4.247 3.960 0.003 0.000 0.300 66 G C -1.492 172.831 174.900 -0.962 0.000 1.391 66 G CA -0.536 43.713 45.100 -1.419 0.000 0.990 66 G HN 0.392 8.682 8.290 -0.000 0.000 0.501 67 Q N 0.932 120.530 119.800 -0.336 0.000 2.294 67 Q HA 0.510 4.852 4.340 0.003 0.000 0.257 67 Q C 0.978 176.987 176.000 0.014 0.000 0.955 67 Q CA 0.559 56.268 55.803 -0.157 0.000 0.936 67 Q CB 1.177 29.863 28.738 -0.086 0.000 1.188 67 Q HN 1.469 9.739 8.270 -0.000 0.000 0.420 68 G N 1.922 110.769 108.800 0.080 0.000 2.668 68 G HA2 -0.272 3.690 3.960 0.003 0.000 0.266 68 G HA3 -0.272 3.690 3.960 0.003 0.000 0.266 68 G C -0.448 174.614 174.900 0.270 0.000 1.328 68 G CA -0.253 44.943 45.100 0.160 0.000 0.911 68 G HN 0.718 9.008 8.290 -0.000 0.000 0.567 69 c N 1.320 120.026 118.600 0.177 0.000 2.411 69 c HA 0.722 5.294 4.570 0.003 0.000 0.330 69 c C -0.898 173.259 174.090 0.111 0.000 1.224 69 c CA -0.527 55.888 56.329 0.144 0.000 1.770 69 c CB 1.469 44.005 42.510 0.044 0.000 2.297 69 c HN 0.781 9.011 8.230 -0.000 0.000 0.507 70 P HA 0.211 4.631 4.420 -0.000 0.000 0.333 70 P C -0.235 177.097 177.300 0.053 0.000 1.343 70 P CA -0.127 63.033 63.100 0.099 0.000 0.761 70 P CB 0.317 32.097 31.700 0.134 0.000 1.701 71 S N -2.585 113.142 115.700 0.046 0.000 2.758 71 S HA 0.416 4.888 4.470 0.003 0.000 0.292 71 S C 0.589 175.210 174.600 0.035 0.000 1.131 71 S CA 0.254 58.474 58.200 0.034 0.000 0.997 71 S CB -0.467 62.751 63.200 0.030 0.000 1.111 71 S HN 0.535 8.845 8.310 -0.000 0.000 0.552 72 T N 1.446 116.023 114.554 0.037 0.000 5.690 72 T HA -0.340 4.012 4.350 0.003 0.000 0.185 72 T C -0.052 174.716 174.700 0.114 0.000 1.700 72 T CA 2.523 64.656 62.100 0.055 0.000 1.180 72 T CB -1.573 67.324 68.868 0.049 0.000 1.351 72 T HN 0.956 9.196 8.240 -0.000 0.000 0.460 73 H N -0.132 118.915 119.070 -0.039 0.000 3.029 73 H HA 0.605 5.163 4.556 0.003 0.000 0.358 73 H C -1.586 173.704 175.328 -0.064 0.000 1.129 73 H CA -0.483 55.526 56.048 -0.065 0.000 1.230 73 H CB 1.496 31.219 29.762 -0.065 0.000 1.827 73 H HN 0.370 8.650 8.280 -0.000 0.000 0.530 74 V N 5.837 125.465 119.914 -0.477 0.000 2.495 74 V HA 0.391 4.513 4.120 0.003 0.000 0.298 74 V C -0.330 175.488 176.094 -0.461 0.000 1.031 74 V CA -0.732 61.367 62.300 -0.334 0.000 0.871 74 V CB 1.612 33.291 31.823 -0.240 0.000 0.988 74 V HN 0.571 8.761 8.190 -0.000 0.000 0.432 75 L N 5.501 126.567 121.223 -0.262 0.000 2.329 75 L HA 0.620 4.962 4.340 0.003 0.000 0.279 75 L C -0.854 175.868 176.870 -0.247 0.000 1.014 75 L CA -0.539 54.161 54.840 -0.235 0.000 0.814 75 L CB 1.867 43.863 42.059 -0.106 0.000 1.257 75 L HN 0.414 8.644 8.230 -0.000 0.000 0.424 76 L N 2.851 123.878 121.223 -0.326 0.000 2.313 76 L HA 0.598 4.940 4.340 0.003 0.000 0.283 76 L C 0.003 176.747 176.870 -0.211 0.000 1.013 76 L CA -0.426 54.127 54.840 -0.479 0.000 0.816 76 L CB 1.969 43.461 42.059 -0.945 0.000 1.236 76 L HN 0.614 8.844 8.230 -0.000 0.000 0.419 77 T N -1.416 113.098 114.554 -0.066 0.000 2.876 77 T HA 0.445 4.797 4.350 0.003 0.000 0.289 77 T C -1.006 173.848 174.700 0.258 0.000 1.014 77 T CA -0.696 61.455 62.100 0.085 0.000 0.986 77 T CB 1.784 70.682 68.868 0.050 0.000 1.021 77 T HN 0.678 8.918 8.240 -0.000 0.000 0.458 78 H N 1.091 120.236 119.070 0.125 0.000 2.667 78 H HA 0.624 5.181 4.556 0.003 0.000 0.353 78 H C -1.287 174.059 175.328 0.030 0.000 1.072 78 H CA -0.650 55.464 56.048 0.109 0.000 1.214 78 H CB 2.012 31.850 29.762 0.128 0.000 1.600 78 H HN 0.987 9.267 8.280 -0.000 0.000 0.527 79 T N 5.217 119.732 114.554 -0.065 0.000 3.041 79 T HA 0.348 4.700 4.350 0.003 0.000 0.321 79 T C -1.238 173.316 174.700 -0.243 0.000 1.184 79 T CA -0.730 61.261 62.100 -0.182 0.000 1.050 79 T CB 1.013 69.845 68.868 -0.061 0.000 1.159 79 T HN 0.472 8.712 8.240 -0.000 0.000 0.469 80 I N 3.813 124.213 120.570 -0.284 0.000 2.339 80 I HA 0.448 4.619 4.170 0.003 0.000 0.290 80 I C 0.348 176.337 176.117 -0.214 0.000 0.994 80 I CA -0.637 60.491 61.300 -0.286 0.000 1.191 80 I CB 1.825 39.648 38.000 -0.295 0.000 1.343 80 I HN 0.598 8.808 8.210 -0.000 0.000 0.458 81 S N 5.943 121.541 115.700 -0.169 0.000 2.638 81 S HA 0.622 5.094 4.470 0.003 0.000 0.298 81 S C -0.381 174.143 174.600 -0.126 0.000 1.111 81 S CA -0.758 57.363 58.200 -0.131 0.000 1.027 81 S CB 2.096 65.246 63.200 -0.083 0.000 1.064 81 S HN 0.600 8.910 8.310 -0.000 0.000 0.525 82 R N 1.188 121.619 120.500 -0.116 0.000 2.534 82 R HA 0.638 4.979 4.340 0.003 0.000 0.301 82 R C -1.437 174.832 176.300 -0.052 0.000 0.961 82 R CA -0.706 55.335 56.100 -0.098 0.000 0.871 82 R CB 0.750 30.974 30.300 -0.126 0.000 1.170 82 R HN 0.612 8.882 8.270 -0.000 0.000 0.446 83 I N 2.829 123.373 120.570 -0.044 0.000 2.437 83 I HA 0.530 4.702 4.170 0.003 0.000 0.279 83 I C -0.698 175.406 176.117 -0.022 0.000 1.028 83 I CA -0.452 60.825 61.300 -0.038 0.000 1.142 83 I CB 1.471 39.441 38.000 -0.050 0.000 1.266 83 I HN 0.730 8.940 8.210 -0.000 0.000 0.461 84 A N 5.190 128.019 122.820 0.014 0.000 2.386 84 A HA 0.455 4.777 4.320 0.003 0.000 0.248 84 A C 1.165 178.767 177.584 0.030 0.000 1.082 84 A CA -0.156 51.902 52.037 0.034 0.000 0.789 84 A CB 0.596 19.649 19.000 0.088 0.000 1.025 84 A HN 0.784 8.934 8.150 -0.000 0.000 0.490 85 V N 1.768 121.696 119.914 0.023 0.000 2.490 85 V HA -0.143 3.979 4.120 0.003 0.000 0.250 85 V C 2.038 178.157 176.094 0.041 0.000 1.061 85 V CA 2.487 64.799 62.300 0.020 0.000 1.064 85 V CB -0.450 31.382 31.823 0.015 0.000 0.670 85 V HN 0.837 9.027 8.190 -0.000 0.000 0.461 86 S N -1.905 113.837 115.700 0.069 0.000 2.605 86 S HA 0.206 4.677 4.470 0.003 0.000 0.217 86 S C 0.117 174.831 174.600 0.189 0.000 0.958 86 S CA -0.091 58.166 58.200 0.095 0.000 0.919 86 S CB -0.179 63.065 63.200 0.074 0.000 0.780 86 S HN 0.703 9.013 8.310 -0.000 0.000 0.507 87 Y N 1.287 121.585 120.300 -0.003 0.000 2.681 87 Y HA 0.213 4.765 4.550 0.003 0.000 0.280 87 Y C -0.586 175.309 175.900 -0.008 0.000 1.079 87 Y CA -0.741 57.357 58.100 -0.004 0.000 1.292 87 Y CB 0.030 38.489 38.460 -0.002 0.000 1.126 87 Y HN -0.121 8.159 8.280 -0.000 0.000 0.553 88 Q N 2.521 122.208 119.800 -0.188 0.000 2.636 88 Q HA 0.142 4.483 4.340 0.003 0.000 0.214 88 Q C -0.794 175.020 176.000 -0.311 0.000 1.297 88 Q CA 1.028 56.713 55.803 -0.197 0.000 0.871 88 Q CB -0.148 28.514 28.738 -0.127 0.000 1.690 88 Q HN 0.470 8.740 8.270 -0.000 0.000 0.527 89 T N 0.563 114.916 114.554 -0.335 0.000 3.097 89 T HA 0.240 4.592 4.350 0.003 0.000 0.332 89 T C -0.637 173.980 174.700 -0.138 0.000 1.269 89 T CA -1.013 60.911 62.100 -0.292 0.000 1.076 89 T CB 1.286 69.863 68.868 -0.484 0.000 1.209 89 T HN 0.168 8.408 8.240 -0.000 0.000 0.474 90 K N 2.330 122.677 120.400 -0.087 0.000 2.436 90 K HA 0.374 4.695 4.320 0.003 0.000 0.282 90 K C 0.033 176.622 176.600 -0.019 0.000 1.044 90 K CA -0.190 56.068 56.287 -0.048 0.000 1.028 90 K CB 0.263 32.737 32.500 -0.042 0.000 0.919 90 K HN 0.481 8.731 8.250 -0.000 0.000 0.474 91 V N 0.992 120.903 119.914 -0.006 0.000 2.531 91 V HA 0.346 4.468 4.120 0.003 0.000 0.301 91 V C -0.551 175.526 176.094 -0.029 0.000 1.034 91 V CA -1.365 60.946 62.300 0.018 0.000 0.865 91 V CB 1.651 33.518 31.823 0.073 0.000 0.995 91 V HN 0.534 8.724 8.190 -0.000 0.000 0.424 92 N N 3.797 122.481 118.700 -0.026 0.000 2.483 92 N HA 0.392 5.134 4.740 0.003 0.000 0.264 92 N C 0.649 176.115 175.510 -0.072 0.000 1.197 92 N CA -0.156 52.860 53.050 -0.055 0.000 0.927 92 N CB 1.722 40.191 38.487 -0.030 0.000 1.065 92 N HN 0.799 9.179 8.380 -0.000 0.000 0.461 93 L N 1.156 122.280 121.223 -0.165 0.000 2.362 93 L HA 0.300 4.642 4.340 0.003 0.000 0.204 93 L C 0.229 177.068 176.870 -0.052 0.000 1.060 93 L CA 0.681 55.366 54.840 -0.257 0.000 0.827 93 L CB 0.107 41.670 42.059 -0.827 0.000 1.027 93 L HN 0.280 8.510 8.230 -0.000 0.000 0.474 94 L N -0.995 120.173 121.223 -0.092 0.000 2.431 94 L HA 0.548 4.890 4.340 0.003 0.000 0.266 94 L C -0.735 176.087 176.870 -0.080 0.000 0.978 94 L CA -0.247 54.582 54.840 -0.019 0.000 0.822 94 L CB 2.198 44.248 42.059 -0.015 0.000 1.310 94 L HN -0.158 8.072 8.230 -0.000 0.000 0.409 95 S N 1.462 117.140 115.700 -0.035 0.000 2.535 95 S HA 0.921 5.393 4.470 0.003 0.000 0.272 95 S C -1.692 172.914 174.600 0.010 0.000 1.149 95 S CA -0.059 58.119 58.200 -0.037 0.000 0.888 95 S CB 1.924 65.113 63.200 -0.018 0.000 1.110 95 S HN 0.904 9.214 8.310 -0.000 0.000 0.463 96 A N 3.358 126.199 122.820 0.035 0.000 2.556 96 A HA 0.914 5.236 4.320 0.003 0.000 0.294 96 A C -1.514 176.118 177.584 0.079 0.000 1.091 96 A CA -0.680 51.399 52.037 0.069 0.000 0.704 96 A CB 1.174 20.235 19.000 0.102 0.000 1.300 96 A HN 0.805 8.955 8.150 -0.000 0.000 0.406 97 I N 0.137 120.742 120.570 0.058 0.000 2.730 97 I HA 0.584 4.756 4.170 0.003 0.000 0.298 97 I C -0.438 175.685 176.117 0.011 0.000 1.089 97 I CA -0.627 60.689 61.300 0.027 0.000 1.041 97 I CB 2.566 40.573 38.000 0.010 0.000 1.235 97 I HN 0.674 8.884 8.210 -0.000 0.000 0.423 98 K N 2.587 122.960 120.400 -0.044 0.000 2.525 98 K HA 0.456 4.778 4.320 0.003 0.000 0.254 98 K C -1.039 175.454 176.600 -0.178 0.000 0.934 98 K CA -0.497 55.747 56.287 -0.072 0.000 0.802 98 K CB 1.960 34.441 32.500 -0.031 0.000 1.295 98 K HN 0.691 8.941 8.250 -0.000 0.000 0.433 99 S N 3.819 119.418 115.700 -0.167 0.000 2.488 99 S HA 0.324 4.796 4.470 0.003 0.000 0.310 99 S C -1.445 172.938 174.600 -0.361 0.000 1.093 99 S CA -1.114 56.927 58.200 -0.265 0.000 1.129 99 S CB 0.904 64.081 63.200 -0.038 0.000 0.989 99 S HN 0.514 8.824 8.310 -0.000 0.000 0.479 100 P HA 0.001 4.421 4.420 -0.000 0.000 0.205 100 P C 0.012 176.884 177.300 -0.714 0.000 1.203 100 P CA 0.388 62.977 63.100 -0.851 0.000 0.926 100 P CB -0.219 30.460 31.700 -1.702 0.000 0.767 101 c N 1.839 119.974 118.600 -0.776 0.000 2.416 101 c HA 0.181 4.753 4.570 0.003 0.000 0.355 101 c C 1.334 175.291 174.090 -0.223 0.000 1.211 101 c CA -0.196 55.860 56.329 -0.455 0.000 1.699 101 c CB -1.475 40.811 42.510 -0.374 0.000 2.310 101 c HN 0.328 8.558 8.230 -0.000 0.000 0.539 102 Q N 2.031 121.779 119.800 -0.087 0.000 2.380 102 Q HA 0.063 4.405 4.340 0.003 0.000 0.254 102 Q C 1.322 177.365 176.000 0.071 0.000 0.927 102 Q CA -0.024 55.824 55.803 0.076 0.000 0.950 102 Q CB -0.248 28.493 28.738 0.006 0.000 1.206 102 Q HN 0.635 8.905 8.270 -0.000 0.000 0.414 103 R N 0.560 121.124 120.500 0.106 0.000 3.922 103 R HA -0.261 4.081 4.340 0.003 0.000 0.447 103 R C 0.993 177.302 176.300 0.014 0.000 1.035 103 R CA 1.831 57.970 56.100 0.065 0.000 1.289 103 R CB -1.585 28.739 30.300 0.040 0.000 1.906 103 R HN 0.576 8.846 8.270 -0.000 0.000 0.540 104 E N 0.387 120.584 120.200 -0.005 0.000 2.108 104 E HA -0.228 4.124 4.350 0.003 0.000 0.203 104 E C 0.401 177.004 176.600 0.005 0.000 1.022 104 E CA 1.892 58.289 56.400 -0.005 0.000 0.823 104 E CB -1.312 28.379 29.700 -0.014 0.000 0.744 104 E HN 0.976 9.336 8.360 -0.000 0.000 0.456 105 T N -0.297 114.262 114.554 0.008 0.000 0.578 105 T HA -0.119 4.233 4.350 0.003 0.000 0.769 105 T C -2.555 172.161 174.700 0.026 0.000 0.992 105 T CA 0.026 62.139 62.100 0.022 0.000 4.055 105 T CB -1.493 67.387 68.868 0.021 0.000 2.290 105 T HN -0.006 8.234 8.240 -0.000 0.000 0.395 106 P HA 0.035 4.455 4.420 -0.000 0.000 0.253 106 P C 1.203 178.519 177.300 0.026 0.000 1.159 106 P CA 0.271 63.393 63.100 0.036 0.000 0.779 106 P CB 0.521 32.247 31.700 0.043 0.000 0.745 107 E N 3.629 123.843 120.200 0.022 0.000 2.114 107 E HA -0.236 4.116 4.350 0.003 0.000 0.199 107 E C 1.321 177.931 176.600 0.017 0.000 1.008 107 E CA 2.331 58.741 56.400 0.017 0.000 0.810 107 E CB -0.296 29.413 29.700 0.016 0.000 0.739 107 E HN 0.650 9.010 8.360 -0.000 0.000 0.456 108 G N -1.313 107.498 108.800 0.019 0.000 3.578 108 G HA2 0.100 4.062 3.960 0.003 0.000 0.220 108 G HA3 0.100 4.062 3.960 0.003 0.000 0.220 108 G C -0.127 174.784 174.900 0.017 0.000 0.933 108 G CA 0.175 45.285 45.100 0.017 0.000 0.847 108 G HN 0.576 8.866 8.290 -0.000 0.000 0.612 109 A N 0.452 123.283 122.820 0.019 0.000 2.385 109 A HA 0.818 5.140 4.320 0.003 0.000 0.290 109 A C 0.359 177.957 177.584 0.022 0.000 1.094 109 A CA 0.759 52.807 52.037 0.018 0.000 0.729 109 A CB 1.324 20.333 19.000 0.016 0.000 1.194 109 A HN 0.618 8.768 8.150 -0.000 0.000 0.442 110 E N 0.671 120.886 120.200 0.024 0.000 2.460 110 E HA -0.073 4.279 4.350 0.003 0.000 0.267 110 E C 0.315 176.936 176.600 0.035 0.000 1.267 110 E CA 1.564 57.981 56.400 0.029 0.000 1.227 110 E CB -1.641 28.077 29.700 0.030 0.000 1.943 110 E HN 2.692 11.052 8.360 -0.000 0.000 0.605 111 A N 1.119 123.965 122.820 0.044 0.000 2.598 111 A HA -0.026 4.296 4.320 0.003 0.000 0.261 111 A C -0.184 177.440 177.584 0.066 0.000 1.326 111 A CA 1.325 53.398 52.037 0.060 0.000 0.710 111 A CB -1.288 17.747 19.000 0.059 0.000 1.147 111 A HN 0.242 8.392 8.150 -0.000 0.000 0.337 112 K N 2.060 122.506 120.400 0.076 0.000 2.187 112 K HA 0.573 4.895 4.320 0.003 0.000 0.247 112 K C -1.696 174.960 176.600 0.093 0.000 1.019 112 K CA -0.657 55.678 56.287 0.080 0.000 0.893 112 K CB 0.190 32.745 32.500 0.092 0.000 1.025 112 K HN 0.594 8.844 8.250 -0.000 0.000 0.500 113 P HA 0.228 4.648 4.420 -0.000 0.000 0.279 113 P C -1.063 176.277 177.300 0.068 0.000 1.252 113 P CA -0.549 62.519 63.100 -0.054 0.000 0.811 113 P CB 0.617 32.252 31.700 -0.108 0.000 1.035 114 W N 1.154 122.396 121.300 -0.097 0.000 2.819 114 W HA 0.528 5.190 4.660 0.004 0.000 0.337 114 W C -2.271 174.160 176.519 -0.146 0.000 1.077 114 W CA -1.056 56.276 57.345 -0.022 0.000 1.226 114 W CB 0.441 29.870 29.460 -0.053 0.000 1.419 114 W HN 0.256 8.436 8.180 -0.000 0.000 0.502 115 Y N 1.404 121.896 120.300 0.320 0.000 2.409 115 Y HA 0.415 4.967 4.550 0.004 0.000 0.343 115 Y C -0.479 175.621 175.900 0.334 0.000 0.973 115 Y CA -1.021 57.219 58.100 0.234 0.000 1.064 115 Y CB 2.372 40.897 38.460 0.107 0.000 1.207 115 Y HN 0.398 8.678 8.280 -0.000 0.000 0.452 116 E N 4.967 125.466 120.200 0.498 0.000 2.343 116 E HA 0.385 4.737 4.350 0.003 0.000 0.260 116 E C -3.010 173.807 176.600 0.362 0.000 0.908 116 E CA -2.272 54.361 56.400 0.388 0.000 0.814 116 E CB 1.945 31.854 29.700 0.348 0.000 1.302 116 E HN 0.178 8.538 8.360 -0.000 0.000 0.408 117 P HA 0.516 4.936 4.420 -0.000 0.000 0.285 117 P C -0.609 176.826 177.300 0.225 0.000 1.269 117 P CA -0.594 62.630 63.100 0.206 0.000 0.844 117 P CB 1.609 33.415 31.700 0.177 0.000 1.094 118 I N 1.479 122.175 120.570 0.209 0.000 2.571 118 I HA 0.304 4.476 4.170 0.003 0.000 0.289 118 I C -1.030 175.275 176.117 0.313 0.000 1.115 118 I CA -0.860 60.602 61.300 0.270 0.000 1.045 118 I CB 2.274 40.474 38.000 0.333 0.000 1.238 118 I HN 0.349 8.559 8.210 -0.000 0.000 0.424 119 Y N 6.789 127.200 120.300 0.186 0.000 2.409 119 Y HA 0.746 5.297 4.550 0.002 0.000 0.339 119 Y C -1.528 174.471 175.900 0.165 0.000 1.033 119 Y CA -0.715 57.495 58.100 0.182 0.000 1.094 119 Y CB 1.506 40.065 38.460 0.164 0.000 1.210 119 Y HN 0.411 8.691 8.280 -0.000 0.000 0.456 120 L N 3.878 124.854 121.223 -0.410 0.000 2.431 120 L HA 0.876 5.218 4.340 0.003 0.000 0.266 120 L C -0.626 176.081 176.870 -0.271 0.000 0.978 120 L CA -0.484 54.221 54.840 -0.226 0.000 0.822 120 L CB 2.294 44.176 42.059 -0.296 0.000 1.310 120 L HN 0.785 9.015 8.230 -0.000 0.000 0.409 121 G N 0.879 109.709 108.800 0.050 0.000 2.691 121 G HA2 0.655 4.617 3.960 0.003 0.000 0.298 121 G HA3 0.655 4.617 3.960 0.003 0.000 0.298 121 G C -1.291 173.765 174.900 0.260 0.000 1.471 121 G CA 0.083 45.305 45.100 0.203 0.000 0.912 121 G HN 0.905 9.195 8.290 -0.000 0.000 0.553 122 G N -1.165 107.826 108.800 0.319 0.000 2.523 122 G HA2 0.659 4.621 3.960 0.003 0.000 0.291 122 G HA3 0.659 4.621 3.960 0.003 0.000 0.291 122 G C -1.641 173.338 174.900 0.131 0.000 1.450 122 G CA -0.330 44.885 45.100 0.192 0.000 0.790 122 G HN 1.210 9.500 8.290 -0.000 0.000 0.496 123 V N 0.271 120.055 119.914 -0.217 0.000 2.472 123 V HA 0.795 4.917 4.120 0.003 0.000 0.290 123 V C -0.787 174.981 176.094 -0.544 0.000 1.037 123 V CA -0.272 61.937 62.300 -0.152 0.000 0.908 123 V CB 0.867 32.636 31.823 -0.089 0.000 0.985 123 V HN 0.542 8.732 8.190 -0.000 0.000 0.454 124 F N 1.326 121.343 119.950 0.112 0.000 2.613 124 F HA 0.468 4.996 4.527 0.002 0.000 0.310 124 F C -0.032 175.844 175.800 0.127 0.000 1.085 124 F CA -0.857 57.202 58.000 0.098 0.000 0.945 124 F CB 1.850 40.895 39.000 0.075 0.000 1.298 124 F HN 0.232 8.532 8.300 -0.000 0.000 0.455 125 Q N 2.283 122.244 119.800 0.270 0.000 2.294 125 Q HA 0.479 4.820 4.340 0.003 0.000 0.257 125 Q C -1.369 174.748 176.000 0.195 0.000 0.955 125 Q CA -0.357 55.567 55.803 0.201 0.000 0.936 125 Q CB 1.358 30.174 28.738 0.130 0.000 1.188 125 Q HN 0.475 8.745 8.270 -0.000 0.000 0.420 126 L N 2.548 123.888 121.223 0.194 0.000 2.341 126 L HA 0.442 4.784 4.340 0.003 0.000 0.267 126 L C 0.098 177.013 176.870 0.075 0.000 1.009 126 L CA -0.464 54.422 54.840 0.076 0.000 0.819 126 L CB 1.921 43.913 42.059 -0.111 0.000 1.323 126 L HN 0.542 8.772 8.230 -0.000 0.000 0.425 127 E N 0.938 121.154 120.200 0.027 0.000 2.248 127 E HA 0.271 4.622 4.350 0.003 0.000 0.272 127 E C -0.696 175.910 176.600 0.010 0.000 1.008 127 E CA -0.929 55.491 56.400 0.033 0.000 0.856 127 E CB 1.512 31.229 29.700 0.028 0.000 1.120 127 E HN 0.304 8.664 8.360 -0.000 0.000 0.397 128 K N 0.804 121.221 120.400 0.028 0.000 2.447 128 K HA 0.045 4.367 4.320 0.003 0.000 0.281 128 K C 0.577 177.176 176.600 -0.001 0.000 1.031 128 K CA 1.088 57.386 56.287 0.019 0.000 1.019 128 K CB -0.072 32.447 32.500 0.031 0.000 0.918 128 K HN 0.757 9.007 8.250 -0.000 0.000 0.476 129 G N 3.255 112.043 108.800 -0.019 0.000 2.218 129 G HA2 -0.195 3.767 3.960 0.003 0.000 0.216 129 G HA3 -0.195 3.767 3.960 0.003 0.000 0.216 129 G C -0.397 174.481 174.900 -0.036 0.000 0.994 129 G CA -0.031 45.056 45.100 -0.021 0.000 0.637 129 G HN 0.715 9.005 8.290 -0.000 0.000 0.505 130 D N 0.898 121.265 120.400 -0.054 0.000 2.423 130 D HA 0.439 5.081 4.640 0.003 0.000 0.238 130 D C 0.928 177.181 176.300 -0.078 0.000 1.142 130 D CA 0.413 54.374 54.000 -0.065 0.000 0.884 130 D CB 0.447 41.195 40.800 -0.087 0.000 1.199 130 D HN 0.413 8.783 8.370 -0.000 0.000 0.438 131 R N 1.361 121.826 120.500 -0.058 0.000 2.387 131 R HA 0.511 4.853 4.340 0.003 0.000 0.314 131 R C -0.592 175.685 176.300 -0.039 0.000 0.958 131 R CA -0.694 55.380 56.100 -0.044 0.000 0.846 131 R CB 1.199 31.485 30.300 -0.023 0.000 1.147 131 R HN 0.252 8.522 8.270 -0.000 0.000 0.447 132 L N 1.753 122.967 121.223 -0.015 0.000 2.317 132 L HA 0.512 4.854 4.340 0.003 0.000 0.281 132 L C -0.294 176.659 176.870 0.139 0.000 1.024 132 L CA -0.590 54.274 54.840 0.039 0.000 0.810 132 L CB 2.101 44.197 42.059 0.062 0.000 1.240 132 L HN 0.585 8.815 8.230 -0.000 0.000 0.427 133 S N 1.649 117.364 115.700 0.025 0.000 2.513 133 S HA 0.771 5.243 4.470 0.003 0.000 0.299 133 S C -0.426 173.984 174.600 -0.318 0.000 1.087 133 S CA -0.678 57.495 58.200 -0.046 0.000 1.012 133 S CB 2.024 65.212 63.200 -0.019 0.000 1.044 133 S HN 0.663 8.973 8.310 -0.000 0.000 0.485 134 A N 2.869 125.392 122.820 -0.494 0.000 2.431 134 A HA 0.648 4.970 4.320 0.003 0.000 0.318 134 A C -0.351 177.241 177.584 0.013 0.000 1.330 134 A CA -0.655 51.046 52.037 -0.559 0.000 0.804 134 A CB 0.296 18.420 19.000 -1.460 0.000 1.135 134 A HN 0.772 8.922 8.150 -0.000 0.000 0.483 135 E N 1.182 121.404 120.200 0.038 0.000 2.281 135 E HA 0.755 5.107 4.350 0.003 0.000 0.262 135 E C -0.488 176.209 176.600 0.162 0.000 0.933 135 E CA -0.757 55.696 56.400 0.088 0.000 0.809 135 E CB 2.525 32.248 29.700 0.038 0.000 1.242 135 E HN 0.739 9.099 8.360 -0.000 0.000 0.418 136 I N -1.325 119.314 120.570 0.115 0.000 3.042 136 I HA 0.432 4.604 4.170 0.003 0.000 0.310 136 I C 0.358 176.551 176.117 0.128 0.000 1.117 136 I CA -0.995 60.414 61.300 0.181 0.000 1.003 136 I CB 1.840 39.964 38.000 0.207 0.000 1.228 136 I HN 0.444 8.654 8.210 -0.000 0.000 0.443 137 N N 1.728 120.509 118.700 0.136 0.000 2.409 137 N HA 0.025 4.766 4.740 0.003 0.000 0.174 137 N C 0.336 175.887 175.510 0.068 0.000 1.037 137 N CA 0.329 53.421 53.050 0.069 0.000 0.898 137 N CB 0.171 38.679 38.487 0.035 0.000 1.010 137 N HN 0.546 8.926 8.380 -0.000 0.000 0.445 138 R N 1.537 122.116 120.500 0.131 0.000 3.057 138 R HA 0.310 4.651 4.340 0.003 0.000 0.291 138 R C -1.853 174.558 176.300 0.184 0.000 1.394 138 R CA -1.769 54.415 56.100 0.139 0.000 1.630 138 R CB 0.738 31.172 30.300 0.224 0.000 1.268 138 R HN 0.244 8.514 8.270 -0.000 0.000 0.621 139 P HA -0.158 4.262 4.420 -0.000 0.000 0.226 139 P C 0.052 177.296 177.300 -0.094 0.000 1.146 139 P CA 1.045 64.135 63.100 -0.017 0.000 0.773 139 P CB 0.240 31.909 31.700 -0.052 0.000 0.772 140 D N -2.046 118.273 120.400 -0.134 0.000 2.347 140 D HA -0.160 4.482 4.640 0.003 0.000 0.215 140 D C 1.224 177.340 176.300 -0.306 0.000 0.976 140 D CA 0.634 54.479 54.000 -0.259 0.000 0.884 140 D CB -0.988 39.600 40.800 -0.353 0.000 0.915 140 D HN 0.280 8.650 8.370 -0.000 0.000 0.526 141 Y N -0.041 120.238 120.300 -0.035 0.000 2.507 141 Y HA 0.292 4.843 4.550 0.002 0.000 0.254 141 Y C 0.600 176.438 175.900 -0.104 0.000 1.171 141 Y CA -0.838 57.240 58.100 -0.037 0.000 1.238 141 Y CB 0.636 39.189 38.460 0.156 0.000 1.148 141 Y HN -0.051 8.229 8.280 -0.000 0.000 0.525 142 L N 2.461 123.605 121.223 -0.131 0.000 2.500 142 L HA -0.013 4.329 4.340 0.003 0.000 0.272 142 L C -0.553 175.927 176.870 -0.650 0.000 1.149 142 L CA -0.265 54.308 54.840 -0.445 0.000 0.897 142 L CB 0.472 42.171 42.059 -0.600 0.000 1.178 142 L HN 0.157 8.387 8.230 -0.000 0.000 0.473 143 L N 7.339 128.301 121.223 -0.436 0.000 2.288 143 L HA 0.262 4.604 4.340 0.003 0.000 0.283 143 L C -0.122 176.669 176.870 -0.132 0.000 1.072 143 L CA 0.211 54.873 54.840 -0.297 0.000 0.862 143 L CB 0.034 42.013 42.059 -0.133 0.000 1.245 143 L HN 0.423 8.653 8.230 -0.000 0.000 0.432 144 F N 2.512 122.435 119.950 -0.044 0.000 2.908 144 F HA 0.609 5.137 4.527 0.002 0.000 0.328 144 F C 1.061 176.864 175.800 0.004 0.000 1.211 144 F CA -0.369 57.619 58.000 -0.020 0.000 1.291 144 F CB -0.044 38.925 39.000 -0.052 0.000 0.962 144 F HN 0.438 8.738 8.300 -0.000 0.000 0.505 145 A N 0.308 123.324 122.820 0.328 0.000 1.898 145 A HA -0.077 4.245 4.320 0.003 0.000 0.214 145 A C 2.325 179.994 177.584 0.141 0.000 1.183 145 A CA 1.171 53.336 52.037 0.213 0.000 0.622 145 A CB -0.294 18.797 19.000 0.152 0.000 0.824 145 A HN 0.470 8.620 8.150 -0.000 0.000 0.444 146 E N -0.624 119.660 120.200 0.140 0.000 2.004 146 E HA -0.044 4.308 4.350 0.003 0.000 0.194 146 E C 1.419 178.083 176.600 0.108 0.000 0.981 146 E CA 1.665 58.131 56.400 0.110 0.000 0.842 146 E CB 0.057 29.821 29.700 0.108 0.000 0.796 146 E HN 0.398 8.758 8.360 -0.000 0.000 0.477 147 S N -2.924 112.856 115.700 0.134 0.000 7.068 147 S HA 0.078 4.550 4.470 0.003 0.000 0.060 147 S C 0.819 175.532 174.600 0.189 0.000 1.412 147 S CA 0.454 58.735 58.200 0.134 0.000 1.149 147 S CB -0.775 62.484 63.200 0.099 0.000 1.418 147 S HN 0.329 8.639 8.310 -0.000 0.000 0.543 148 G N 1.814 110.727 108.800 0.189 0.000 3.474 148 G HA2 0.304 4.266 3.960 0.003 0.000 0.269 148 G HA3 0.304 4.266 3.960 0.003 0.000 0.269 148 G C 0.567 175.698 174.900 0.386 0.000 1.339 148 G CA -0.037 45.218 45.100 0.260 0.000 1.258 148 G HN 0.586 8.876 8.290 -0.000 0.000 0.560 149 Q N -0.802 119.195 119.800 0.329 0.000 2.391 149 Q HA 0.163 4.505 4.340 0.003 0.000 0.211 149 Q C -0.076 176.058 176.000 0.223 0.000 0.908 149 Q CA 0.472 56.440 55.803 0.274 0.000 0.920 149 Q CB 1.376 30.222 28.738 0.181 0.000 1.056 149 Q HN 0.297 8.567 8.270 -0.000 0.000 0.523 150 V N 1.618 121.707 119.914 0.291 0.000 2.488 150 V HA 0.370 4.492 4.120 0.003 0.000 0.293 150 V C -1.295 175.056 176.094 0.429 0.000 1.027 150 V CA -0.978 61.437 62.300 0.192 0.000 0.862 150 V CB 0.655 32.557 31.823 0.132 0.000 1.008 150 V HN 0.220 8.410 8.190 -0.000 0.000 0.428 151 Y N 3.430 123.941 120.300 0.352 0.000 2.655 151 Y HA 0.904 5.457 4.550 0.004 0.000 0.336 151 Y C -1.607 174.271 175.900 -0.036 0.000 1.154 151 Y CA -2.048 56.159 58.100 0.179 0.000 1.055 151 Y CB 1.827 40.314 38.460 0.044 0.000 1.295 151 Y HN 0.452 8.732 8.280 -0.000 0.000 0.465 152 F N 0.792 120.420 119.950 -0.535 0.000 2.605 152 F HA 0.843 5.371 4.527 0.002 0.000 0.320 152 F C -0.861 174.480 175.800 -0.765 0.000 1.159 152 F CA -0.920 56.584 58.000 -0.826 0.000 0.999 152 F CB 1.822 39.861 39.000 -1.602 0.000 1.258 152 F HN 1.022 9.322 8.300 -0.000 0.000 0.464 153 G N 5.069 113.238 108.800 -1.052 0.000 2.660 153 G HA2 0.716 4.678 3.960 0.003 0.000 0.290 153 G HA3 0.716 4.678 3.960 0.003 0.000 0.290 153 G C -1.972 172.390 174.900 -0.896 0.000 1.432 153 G CA -0.571 43.918 45.100 -1.018 0.000 0.807 153 G HN 1.151 9.441 8.290 -0.000 0.000 0.485 154 I N -2.071 118.273 120.570 -0.375 0.000 2.841 154 I HA 0.861 5.033 4.170 0.003 0.000 0.298 154 I C -2.013 174.180 176.117 0.127 0.000 1.304 154 I CA -1.303 59.962 61.300 -0.058 0.000 1.019 154 I CB 2.476 40.425 38.000 -0.086 0.000 1.282 154 I HN 0.598 8.808 8.210 -0.000 0.000 0.432 155 I N 4.129 124.831 120.570 0.219 0.000 2.569 155 I HA 0.781 4.952 4.170 0.003 0.000 0.290 155 I C -0.461 175.670 176.117 0.023 0.000 1.088 155 I CA -0.424 60.958 61.300 0.137 0.000 1.047 155 I CB 1.988 40.066 38.000 0.130 0.000 1.237 155 I HN 0.842 9.052 8.210 -0.000 0.000 0.421 156 A N 7.969 130.686 122.820 -0.172 0.000 2.347 156 A HA 0.605 4.927 4.320 0.003 0.000 0.287 156 A C -0.316 177.094 177.584 -0.290 0.000 1.199 156 A CA -0.269 51.413 52.037 -0.591 0.000 0.851 156 A CB -0.245 18.362 19.000 -0.655 0.000 1.118 156 A HN 0.776 8.926 8.150 -0.000 0.000 0.525 157 L N 0.000 121.075 121.223 -0.247 0.000 2.949 157 L HA 0.000 4.342 4.340 0.003 0.000 0.249 157 L CA 0.000 54.767 54.840 -0.122 0.000 0.813 157 L CB 0.000 42.022 42.059 -0.061 0.000 0.961 157 L HN 0.000 8.230 8.230 -0.000 0.000 0.502