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 3bx7_1_C DATA FIRST_RESID 3 DATA SEQUENCE MHVAQPAVVL ASSRGIASFV cEYASPGKAT EVRVTVLRQA DSQVTEVcAA DATA SEQUENCE TYMMGNELTF LDDSIcTGTS SGNQVNLTIQ GLRAMDTGLY IcKVELMYPP DATA SEQUENCE PYYLGIGNGT QIYVIDPEPC 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 3 M HA 0.000 4.480 4.480 0.000 0.000 0.227 3 M C 0.000 176.369 176.300 0.114 0.000 1.140 3 M CA 0.000 55.393 55.300 0.155 0.000 0.988 3 M CB 0.000 32.627 32.600 0.045 0.000 1.302 4 H N 4.327 123.447 119.070 0.083 0.000 2.767 4 H HA 0.515 5.071 4.556 0.000 0.000 0.316 4 H C -1.686 173.699 175.328 0.095 0.000 1.059 4 H CA 0.151 56.241 56.048 0.070 0.000 1.461 4 H CB 0.857 30.658 29.762 0.065 0.000 1.475 4 H HN 0.549 8.829 8.280 0.000 0.000 0.531 5 V N 5.192 124.815 119.914 -0.484 0.000 2.378 5 V HA 0.398 4.518 4.120 0.000 0.000 0.288 5 V C 0.043 175.851 176.094 -0.478 0.000 1.016 5 V CA -0.679 61.441 62.300 -0.301 0.000 0.840 5 V CB 0.947 32.709 31.823 -0.101 0.000 0.994 5 V HN 0.893 9.083 8.190 0.000 0.000 0.431 6 A N 5.634 128.264 122.820 -0.317 0.000 2.312 6 A HA 0.906 5.226 4.320 0.000 0.000 0.326 6 A C -0.333 177.262 177.584 0.018 0.000 1.172 6 A CA -0.500 51.457 52.037 -0.134 0.000 0.821 6 A CB 1.092 20.111 19.000 0.031 0.000 1.166 6 A HN 0.926 9.076 8.150 0.000 0.000 0.493 7 Q N 1.122 120.947 119.800 0.042 0.000 2.472 7 Q HA 0.569 4.909 4.340 0.000 0.000 0.281 7 Q C -3.037 172.982 176.000 0.031 0.000 0.997 7 Q CA -2.007 53.845 55.803 0.082 0.000 0.828 7 Q CB 0.745 29.544 28.738 0.102 0.000 1.443 7 Q HN 0.384 8.654 8.270 0.000 0.000 0.390 8 P HA 0.035 4.455 4.420 0.000 0.000 0.266 8 P C -0.078 177.182 177.300 -0.067 0.000 1.195 8 P CA 0.387 63.480 63.100 -0.012 0.000 0.768 8 P CB 0.732 32.428 31.700 -0.006 0.000 0.838 9 A N 2.842 125.643 122.820 -0.032 0.000 1.968 9 A HA 0.077 4.397 4.320 0.000 0.000 0.217 9 A C 0.684 178.233 177.584 -0.059 0.000 1.169 9 A CA 1.357 53.372 52.037 -0.037 0.000 0.638 9 A CB -0.113 18.886 19.000 -0.001 0.000 0.812 9 A HN 0.422 8.572 8.150 0.000 0.000 0.446 10 V N -0.598 119.290 119.914 -0.042 0.000 2.808 10 V HA 0.533 4.653 4.120 0.000 0.000 0.308 10 V C -1.202 174.874 176.094 -0.029 0.000 1.099 10 V CA -0.583 61.702 62.300 -0.026 0.000 0.920 10 V CB 1.966 33.835 31.823 0.076 0.000 1.014 10 V HN 0.027 8.217 8.190 0.000 0.000 0.425 11 V N 5.007 124.890 119.914 -0.051 0.000 2.808 11 V HA 0.517 4.637 4.120 0.000 0.000 0.308 11 V C -0.774 175.330 176.094 0.015 0.000 1.099 11 V CA -0.542 61.740 62.300 -0.030 0.000 0.920 11 V CB 2.250 34.020 31.823 -0.088 0.000 1.014 11 V HN 0.678 8.868 8.190 0.000 0.000 0.425 12 L N 3.804 125.055 121.223 0.047 0.000 2.272 12 L HA 0.725 5.065 4.340 0.000 0.000 0.289 12 L C 0.698 177.586 176.870 0.031 0.000 1.032 12 L CA -0.560 54.323 54.840 0.071 0.000 0.810 12 L CB 1.614 43.713 42.059 0.068 0.000 1.205 12 L HN 0.785 9.015 8.230 0.000 0.000 0.422 13 A N 2.801 125.633 122.820 0.020 0.000 2.498 13 A HA 0.339 4.659 4.320 0.000 0.000 0.239 13 A C 0.784 178.373 177.584 0.008 0.000 1.068 13 A CA -0.176 51.860 52.037 -0.002 0.000 0.766 13 A CB 0.223 19.214 19.000 -0.016 0.000 1.003 13 A HN 0.842 8.992 8.150 0.000 0.000 0.497 14 S N 1.733 117.434 115.700 0.001 0.000 2.598 14 S HA 0.120 4.590 4.470 0.000 0.000 0.256 14 S C 1.384 175.986 174.600 0.002 0.000 1.350 14 S CA 0.111 58.312 58.200 0.002 0.000 0.984 14 S CB 0.285 63.484 63.200 -0.002 0.000 0.930 14 S HN 1.650 9.960 8.310 0.000 0.000 0.577 15 S N 0.198 115.899 115.700 0.002 0.000 2.474 15 S HA -0.056 4.414 4.470 0.000 0.000 0.235 15 S C 1.389 175.989 174.600 0.000 0.000 0.997 15 S CA 0.451 58.652 58.200 0.002 0.000 0.949 15 S CB -0.510 62.691 63.200 0.002 0.000 0.766 15 S HN 0.737 9.047 8.310 0.000 0.000 0.517 16 R N 0.939 121.438 120.500 -0.003 0.000 2.356 16 R HA 0.278 4.618 4.340 0.000 0.000 0.234 16 R C 1.115 177.409 176.300 -0.009 0.000 0.929 16 R CA 0.322 56.419 56.100 -0.006 0.000 1.084 16 R CB -0.215 30.081 30.300 -0.008 0.000 1.105 16 R HN 0.549 8.819 8.270 0.000 0.000 0.515 17 G N 1.888 110.683 108.800 -0.008 0.000 2.225 17 G HA2 -0.259 3.701 3.960 0.000 0.000 0.264 17 G HA3 -0.259 3.701 3.960 0.000 0.000 0.264 17 G C -0.042 174.841 174.900 -0.028 0.000 1.060 17 G CA -0.004 45.087 45.100 -0.014 0.000 0.833 17 G HN 0.271 8.561 8.290 0.000 0.000 0.498 18 I N -0.207 120.347 120.570 -0.027 0.000 2.569 18 I HA 0.751 4.921 4.170 0.000 0.000 0.296 18 I C 0.259 176.359 176.117 -0.029 0.000 1.028 18 I CA -0.890 60.388 61.300 -0.036 0.000 1.082 18 I CB 2.303 40.285 38.000 -0.030 0.000 1.264 18 I HN 0.346 8.556 8.210 0.000 0.000 0.429 19 A N 3.572 126.375 122.820 -0.029 0.000 2.398 19 A HA 0.818 5.138 4.320 0.000 0.000 0.301 19 A C -0.932 176.693 177.584 0.068 0.000 1.041 19 A CA -0.463 51.590 52.037 0.026 0.000 0.711 19 A CB 1.623 20.627 19.000 0.006 0.000 1.240 19 A HN 0.580 8.730 8.150 0.000 0.000 0.420 20 S N 1.389 117.150 115.700 0.102 0.000 2.605 20 S HA 0.841 5.312 4.470 0.000 0.000 0.308 20 S C -0.891 173.799 174.600 0.149 0.000 1.113 20 S CA -0.384 57.829 58.200 0.022 0.000 1.049 20 S CB 0.557 63.743 63.200 -0.024 0.000 1.001 20 S HN 1.007 9.317 8.310 0.000 0.000 0.480 21 F N 0.000 119.928 119.950 -0.038 0.000 2.745 21 F HA 0.871 5.398 4.527 0.000 0.000 0.316 21 F C -1.474 174.323 175.800 -0.004 0.000 1.155 21 F CA -1.314 56.674 58.000 -0.020 0.000 0.937 21 F CB 0.645 39.631 39.000 -0.022 0.000 1.361 21 F HN 0.228 8.528 8.300 0.000 0.000 0.472 22 V N 0.735 120.759 119.914 0.184 0.000 2.555 22 V HA 0.495 4.615 4.120 0.000 0.000 0.302 22 V C -0.859 175.351 176.094 0.193 0.000 1.038 22 V CA -0.692 61.662 62.300 0.089 0.000 0.887 22 V CB 1.571 33.427 31.823 0.055 0.000 0.991 22 V HN 1.015 9.205 8.190 0.000 0.000 0.434 23 c N 4.101 122.794 118.600 0.155 0.000 2.293 23 c HA 0.536 5.106 4.570 0.000 0.000 0.323 23 c C 0.241 174.450 174.090 0.198 0.000 1.240 23 c CA -0.823 55.629 56.329 0.204 0.000 1.497 23 c CB -0.176 42.479 42.510 0.240 0.000 2.171 23 c HN 0.915 9.145 8.230 0.000 0.000 0.465 24 E N 2.380 122.652 120.200 0.120 0.000 2.214 24 E HA 0.688 5.038 4.350 0.000 0.000 0.274 24 E C -0.942 175.712 176.600 0.090 0.000 0.977 24 E CA -0.338 56.064 56.400 0.004 0.000 0.827 24 E CB 1.616 31.303 29.700 -0.021 0.000 1.130 24 E HN 0.745 9.105 8.360 0.000 0.000 0.394 25 Y N -1.004 119.310 120.300 0.024 0.000 2.974 25 Y HA 0.714 5.264 4.550 0.000 0.000 0.310 25 Y C -0.683 175.247 175.900 0.050 0.000 1.551 25 Y CA -1.711 56.401 58.100 0.020 0.000 1.084 25 Y CB 0.105 38.570 38.460 0.009 0.000 1.446 25 Y HN 0.473 8.753 8.280 0.000 0.000 0.472 26 A N 1.057 124.048 122.820 0.285 0.000 2.445 26 A HA 0.441 4.761 4.320 0.000 0.000 0.242 26 A C 0.344 178.013 177.584 0.142 0.000 1.075 26 A CA 0.003 52.146 52.037 0.177 0.000 0.777 26 A CB -0.671 18.449 19.000 0.199 0.000 1.013 26 A HN 1.106 9.256 8.150 0.000 0.000 0.493 27 S N 2.902 118.638 115.700 0.059 0.000 2.596 27 S HA 0.155 4.625 4.470 0.000 0.000 0.298 27 S C -1.108 173.551 174.600 0.100 0.000 1.255 27 S CA -0.036 58.188 58.200 0.039 0.000 1.083 27 S CB 0.227 63.441 63.200 0.023 0.000 0.837 27 S HN 0.652 8.962 8.310 0.000 0.000 0.499 28 P HA 0.226 4.646 4.420 0.000 0.000 0.226 28 P C 0.961 178.308 177.300 0.079 0.000 1.161 28 P CA 0.947 64.133 63.100 0.145 0.000 0.804 28 P CB -0.521 31.313 31.700 0.224 0.000 0.829 29 G N 0.867 109.706 108.800 0.064 0.000 2.728 29 G HA2 -0.215 3.745 3.960 0.000 0.000 0.294 29 G HA3 -0.215 3.745 3.960 0.000 0.000 0.294 29 G C 0.339 175.268 174.900 0.048 0.000 1.342 29 G CA 0.024 45.150 45.100 0.043 0.000 0.866 29 G HN 0.186 8.476 8.290 0.000 0.000 0.534 30 K N -0.057 120.366 120.400 0.038 0.000 2.242 30 K HA 0.399 4.719 4.320 0.000 0.000 0.200 30 K C 2.811 179.437 176.600 0.043 0.000 1.050 30 K CA 1.135 57.447 56.287 0.042 0.000 0.981 30 K CB 0.133 32.653 32.500 0.034 0.000 0.795 30 K HN 0.675 8.925 8.250 0.000 0.000 0.477 31 A N 1.238 124.081 122.820 0.037 0.000 1.975 31 A HA 0.016 4.336 4.320 0.000 0.000 0.215 31 A C 0.978 178.598 177.584 0.060 0.000 1.170 31 A CA 0.652 52.718 52.037 0.047 0.000 0.656 31 A CB -0.349 18.671 19.000 0.034 0.000 0.821 31 A HN 0.134 8.284 8.150 0.000 0.000 0.449 32 T N 1.630 116.206 114.554 0.037 0.000 2.867 32 T HA 0.163 4.514 4.350 0.000 0.000 0.297 32 T C 0.003 174.712 174.700 0.014 0.000 0.989 32 T CA 0.147 62.266 62.100 0.031 0.000 1.159 32 T CB 0.469 69.345 68.868 0.013 0.000 0.928 32 T HN 0.475 8.715 8.240 0.000 0.000 0.538 33 E N 3.048 123.275 120.200 0.045 0.000 2.152 33 E HA 0.362 4.712 4.350 0.000 0.000 0.285 33 E C -0.916 175.599 176.600 -0.140 0.000 1.043 33 E CA -0.523 55.858 56.400 -0.033 0.000 0.839 33 E CB 0.528 30.257 29.700 0.048 0.000 1.069 33 E HN 0.320 8.680 8.360 0.000 0.000 0.399 34 V N 5.107 124.797 119.914 -0.374 0.000 2.581 34 V HA 0.469 4.589 4.120 0.000 0.000 0.303 34 V C -0.072 175.661 176.094 -0.601 0.000 1.041 34 V CA -0.761 61.233 62.300 -0.511 0.000 0.907 34 V CB 1.750 33.172 31.823 -0.668 0.000 0.994 34 V HN 0.641 8.831 8.190 0.000 0.000 0.442 35 R N 2.562 122.877 120.500 -0.308 0.000 2.480 35 R HA 0.746 5.086 4.340 0.000 0.000 0.306 35 R C -1.743 174.537 176.300 -0.033 0.000 0.958 35 R CA -0.408 55.614 56.100 -0.132 0.000 0.861 35 R CB 2.004 32.274 30.300 -0.050 0.000 1.171 35 R HN 0.572 8.842 8.270 0.000 0.000 0.445 36 V N 4.192 124.183 119.914 0.129 0.000 2.435 36 V HA 0.565 4.686 4.120 0.000 0.000 0.290 36 V C -1.071 175.114 176.094 0.153 0.000 1.030 36 V CA -0.022 62.362 62.300 0.140 0.000 0.881 36 V CB 2.047 34.014 31.823 0.240 0.000 0.983 36 V HN 0.897 9.087 8.190 0.000 0.000 0.445 37 T N 6.006 120.630 114.554 0.116 0.000 2.841 37 T HA 0.494 4.844 4.350 0.000 0.000 0.285 37 T C -0.659 174.117 174.700 0.126 0.000 0.991 37 T CA -0.327 61.849 62.100 0.126 0.000 0.966 37 T CB 1.499 70.412 68.868 0.076 0.000 0.962 37 T HN 0.505 8.745 8.240 0.000 0.000 0.438 38 V N 5.278 125.283 119.914 0.151 0.000 2.383 38 V HA 0.448 4.568 4.120 0.000 0.000 0.275 38 V C -0.197 175.949 176.094 0.085 0.000 1.036 38 V CA -0.649 61.740 62.300 0.149 0.000 0.889 38 V CB 0.824 32.763 31.823 0.194 0.000 0.985 38 V HN 0.702 8.892 8.190 0.000 0.000 0.459 39 L N 5.554 126.799 121.223 0.037 0.000 2.329 39 L HA 0.648 4.988 4.340 0.000 0.000 0.279 39 L C 0.133 176.899 176.870 -0.173 0.000 1.014 39 L CA -0.571 54.242 54.840 -0.045 0.000 0.814 39 L CB 1.730 43.768 42.059 -0.034 0.000 1.257 39 L HN 0.563 8.793 8.230 0.000 0.000 0.424 40 R N 3.170 123.506 120.500 -0.273 0.000 2.255 40 R HA 0.313 4.653 4.340 0.000 0.000 0.326 40 R C -0.828 175.287 176.300 -0.308 0.000 0.986 40 R CA -0.449 55.339 56.100 -0.520 0.000 0.847 40 R CB 1.242 31.167 30.300 -0.624 0.000 1.111 40 R HN 0.675 8.945 8.270 0.000 0.000 0.452 41 Q N 3.616 123.247 119.800 -0.281 0.000 2.325 41 Q HA 0.582 4.922 4.340 0.000 0.000 0.262 41 Q C -1.862 174.047 176.000 -0.152 0.000 0.968 41 Q CA -0.575 55.128 55.803 -0.166 0.000 0.877 41 Q CB 1.857 30.524 28.738 -0.118 0.000 1.253 41 Q HN 0.759 9.029 8.270 0.000 0.000 0.448 42 A N 3.782 126.537 122.820 -0.108 0.000 2.488 42 A HA 0.407 4.727 4.320 0.000 0.000 0.295 42 A C -0.695 176.861 177.584 -0.047 0.000 1.045 42 A CA -0.252 51.739 52.037 -0.076 0.000 0.703 42 A CB 1.279 20.233 19.000 -0.077 0.000 1.271 42 A HN 0.940 9.090 8.150 0.000 0.000 0.400 43 D N 1.562 121.944 120.400 -0.031 0.000 2.689 43 D HA -0.184 4.456 4.640 0.000 0.000 0.237 43 D C 0.656 176.942 176.300 -0.022 0.000 1.148 43 D CA 2.055 56.044 54.000 -0.019 0.000 0.656 43 D CB -1.350 39.442 40.800 -0.013 0.000 1.050 43 D HN 1.436 9.806 8.370 0.000 0.000 0.426 44 S N -2.281 113.403 115.700 -0.027 0.000 3.270 44 S HA -0.282 4.189 4.470 0.000 0.000 0.293 44 S C 0.164 174.746 174.600 -0.030 0.000 1.278 44 S CA 1.314 59.499 58.200 -0.026 0.000 1.038 44 S CB -0.611 62.579 63.200 -0.017 0.000 1.218 44 S HN 0.644 8.954 8.310 0.000 0.000 0.659 45 Q N 0.269 120.047 119.800 -0.038 0.000 2.274 45 Q HA 0.670 5.010 4.340 0.000 0.000 0.260 45 Q C -0.191 175.775 176.000 -0.057 0.000 0.974 45 Q CA -0.431 55.348 55.803 -0.040 0.000 0.876 45 Q CB 1.825 30.541 28.738 -0.036 0.000 1.297 45 Q HN 0.235 8.505 8.270 0.000 0.000 0.446 46 V N 1.947 121.830 119.914 -0.051 0.000 2.487 46 V HA 0.651 4.771 4.120 0.000 0.000 0.298 46 V C -0.088 175.973 176.094 -0.056 0.000 1.028 46 V CA -0.610 61.652 62.300 -0.063 0.000 0.860 46 V CB 1.797 33.590 31.823 -0.050 0.000 0.991 46 V HN 0.958 9.148 8.190 0.000 0.000 0.427 47 T N 0.494 115.004 114.554 -0.073 0.000 2.906 47 T HA 0.623 4.973 4.350 0.000 0.000 0.295 47 T C -0.742 173.928 174.700 -0.049 0.000 1.061 47 T CA -0.776 61.293 62.100 -0.053 0.000 1.000 47 T CB 2.201 71.038 68.868 -0.052 0.000 1.103 47 T HN 0.644 8.884 8.240 0.000 0.000 0.486 48 E N 1.251 121.440 120.200 -0.019 0.000 2.194 48 E HA 0.407 4.757 4.350 0.000 0.000 0.284 48 E C 0.344 176.953 176.600 0.014 0.000 1.035 48 E CA -0.651 55.751 56.400 0.003 0.000 0.836 48 E CB 0.982 30.694 29.700 0.019 0.000 1.070 48 E HN 0.514 8.874 8.360 0.000 0.000 0.401 49 V N 4.130 124.061 119.914 0.028 0.000 2.426 49 V HA -0.007 4.113 4.120 0.000 0.000 0.242 49 V C 0.641 176.767 176.094 0.053 0.000 1.036 49 V CA 0.897 63.226 62.300 0.049 0.000 1.044 49 V CB -0.222 31.663 31.823 0.103 0.000 0.688 49 V HN 0.941 9.131 8.190 0.000 0.000 0.462 50 c N -1.738 116.913 118.600 0.084 0.000 3.292 50 c HA 0.890 5.460 4.570 0.000 0.000 0.338 50 c C -0.640 173.611 174.090 0.269 0.000 1.323 50 c CA -0.625 55.790 56.329 0.144 0.000 1.232 50 c CB 0.917 43.415 42.510 -0.019 0.000 1.517 50 c HN 0.686 8.916 8.230 0.000 0.000 0.470 51 A N 0.521 123.579 122.820 0.396 0.000 2.594 51 A HA 1.078 5.399 4.320 0.000 0.000 0.295 51 A C -0.734 176.929 177.584 0.131 0.000 1.071 51 A CA 0.176 52.384 52.037 0.284 0.000 0.685 51 A CB 1.343 20.427 19.000 0.141 0.000 1.285 51 A HN 2.865 11.015 8.150 0.000 0.000 0.405 52 A N 0.516 123.304 122.820 -0.054 0.000 2.547 52 A HA 0.827 5.147 4.320 0.000 0.000 0.297 52 A C -0.588 176.993 177.584 -0.005 0.000 1.056 52 A CA -0.342 51.532 52.037 -0.272 0.000 0.688 52 A CB 1.377 19.798 19.000 -0.965 0.000 1.282 52 A HN 1.039 9.189 8.150 0.000 0.000 0.400 53 T N 2.313 116.864 114.554 -0.005 0.000 2.797 53 T HA 0.725 5.075 4.350 0.000 0.000 0.279 53 T C -0.912 173.816 174.700 0.046 0.000 0.991 53 T CA -0.000 62.084 62.100 -0.027 0.000 0.979 53 T CB 0.536 69.368 68.868 -0.060 0.000 0.943 53 T HN 0.926 9.166 8.240 0.000 0.000 0.444 54 Y N 0.578 120.838 120.300 -0.066 0.000 2.705 54 Y HA 0.843 5.393 4.550 0.000 0.000 0.332 54 Y C -1.335 174.562 175.900 -0.004 0.000 1.221 54 Y CA -1.876 56.195 58.100 -0.048 0.000 1.059 54 Y CB 1.035 39.457 38.460 -0.064 0.000 1.298 54 Y HN 0.429 8.709 8.280 0.000 0.000 0.459 55 M N 2.640 122.331 119.600 0.152 0.000 2.472 55 M HA 0.445 4.926 4.480 0.000 0.000 0.331 55 M C -0.215 176.231 176.300 0.245 0.000 1.170 55 M CA -1.088 54.273 55.300 0.102 0.000 1.009 55 M CB 1.958 34.603 32.600 0.074 0.000 1.672 55 M HN 0.869 9.159 8.290 0.000 0.000 0.453 56 M N 2.632 122.348 119.600 0.193 0.000 2.248 56 M HA 0.254 4.734 4.480 0.000 0.000 0.343 56 M C 0.837 177.216 176.300 0.131 0.000 1.243 56 M CA 2.058 57.481 55.300 0.204 0.000 1.025 56 M CB -0.152 32.529 32.600 0.135 0.000 1.759 56 M HN 0.974 9.264 8.290 0.000 0.000 0.452 57 G N 2.953 111.815 108.800 0.103 0.000 2.157 57 G HA2 -0.223 3.737 3.960 0.000 0.000 0.239 57 G HA3 -0.223 3.737 3.960 0.000 0.000 0.239 57 G C -0.475 174.445 174.900 0.034 0.000 0.982 57 G CA -0.008 45.122 45.100 0.049 0.000 0.650 57 G HN 0.744 9.034 8.290 0.000 0.000 0.527 58 N N 0.199 118.925 118.700 0.044 0.000 2.432 58 N HA 0.447 5.187 4.740 0.000 0.000 0.292 58 N C -0.285 175.201 175.510 -0.040 0.000 1.193 58 N CA -0.631 52.429 53.050 0.016 0.000 0.878 58 N CB 1.427 39.944 38.487 0.049 0.000 1.252 58 N HN 0.450 8.830 8.380 0.000 0.000 0.520 59 E N 0.860 121.038 120.200 -0.037 0.000 2.373 59 E HA 0.168 4.518 4.350 0.000 0.000 0.267 59 E C -0.422 176.123 176.600 -0.091 0.000 1.032 59 E CA -0.398 55.968 56.400 -0.057 0.000 0.889 59 E CB 0.624 30.308 29.700 -0.027 0.000 0.984 59 E HN 0.322 8.682 8.360 0.000 0.000 0.425 60 L N 2.916 124.053 121.223 -0.143 0.000 2.418 60 L HA 0.259 4.599 4.340 0.000 0.000 0.265 60 L C 0.135 176.883 176.870 -0.203 0.000 1.143 60 L CA -0.349 54.336 54.840 -0.258 0.000 0.809 60 L CB 1.274 43.078 42.059 -0.425 0.000 1.124 60 L HN 0.545 8.775 8.230 0.000 0.000 0.456 61 T N 2.255 116.640 114.554 -0.282 0.000 2.912 61 T HA 0.471 4.821 4.350 0.000 0.000 0.326 61 T C -0.409 174.142 174.700 -0.248 0.000 1.080 61 T CA -0.312 61.693 62.100 -0.158 0.000 1.000 61 T CB 0.079 68.901 68.868 -0.076 0.000 1.008 61 T HN 0.102 8.342 8.240 0.000 0.000 0.473 62 F N 1.456 121.410 119.950 0.006 0.000 2.380 62 F HA 0.513 5.040 4.527 0.000 0.000 0.321 62 F C 0.992 176.799 175.800 0.010 0.000 1.103 62 F CA -1.387 56.619 58.000 0.011 0.000 1.067 62 F CB 0.560 39.562 39.000 0.002 0.000 1.265 62 F HN 0.249 8.549 8.300 0.000 0.000 0.517 63 L N 1.042 122.395 121.223 0.216 0.000 2.503 63 L HA -0.049 4.292 4.340 0.000 0.000 0.287 63 L C -0.289 176.643 176.870 0.103 0.000 1.252 63 L CA 0.048 54.959 54.840 0.119 0.000 0.835 63 L CB -0.015 42.102 42.059 0.098 0.000 1.099 63 L HN 0.551 8.781 8.230 0.000 0.000 0.516 64 D N 0.901 121.340 120.400 0.065 0.000 2.443 64 D HA 0.071 4.711 4.640 0.000 0.000 0.239 64 D C 0.218 176.543 176.300 0.042 0.000 1.136 64 D CA 0.277 54.307 54.000 0.050 0.000 0.879 64 D CB 0.352 41.172 40.800 0.033 0.000 1.195 64 D HN 0.477 8.847 8.370 0.000 0.000 0.443 65 D N -0.319 120.101 120.400 0.033 0.000 3.076 65 D HA -0.188 4.452 4.640 0.000 0.000 0.218 65 D C -0.168 176.143 176.300 0.018 0.000 1.156 65 D CA 0.837 54.850 54.000 0.021 0.000 0.921 65 D CB -1.357 39.454 40.800 0.018 0.000 1.113 65 D HN 0.277 8.647 8.370 0.000 0.000 0.418 66 S N -0.278 115.440 115.700 0.029 0.000 2.585 66 S HA 0.369 4.839 4.470 0.000 0.000 0.273 66 S C 1.753 176.324 174.600 -0.048 0.000 1.339 66 S CA -0.338 57.866 58.200 0.007 0.000 1.028 66 S CB 0.674 63.908 63.200 0.056 0.000 0.906 66 S HN 0.308 8.618 8.310 0.000 0.000 0.528 67 I N 0.742 121.262 120.570 -0.084 0.000 3.684 67 I HA 0.286 4.456 4.170 0.000 0.000 0.304 67 I C 0.020 176.013 176.117 -0.206 0.000 1.278 67 I CA -0.272 60.966 61.300 -0.104 0.000 1.272 67 I CB -0.539 37.423 38.000 -0.064 0.000 1.029 67 I HN 0.276 8.486 8.210 0.000 0.000 0.458 68 c N 1.878 120.248 118.600 -0.383 0.000 2.391 68 c HA 0.790 5.360 4.570 0.000 0.000 0.339 68 c C 0.716 174.423 174.090 -0.638 0.000 1.205 68 c CA -0.188 55.715 56.329 -0.709 0.000 1.937 68 c CB 1.053 42.723 42.510 -1.400 0.000 2.341 68 c HN 0.615 8.845 8.230 0.000 0.000 0.516 69 T N -0.318 114.015 114.554 -0.368 0.000 2.843 69 T HA 0.937 5.287 4.350 0.000 0.000 0.302 69 T C -0.460 174.281 174.700 0.069 0.000 1.232 69 T CA -0.040 62.069 62.100 0.015 0.000 1.009 69 T CB 1.932 70.798 68.868 -0.004 0.000 1.254 69 T HN 1.598 9.838 8.240 0.000 0.000 0.504 70 G N 0.224 109.114 108.800 0.150 0.000 2.320 70 G HA2 0.605 4.565 3.960 0.000 0.000 0.296 70 G HA3 0.605 4.565 3.960 0.000 0.000 0.296 70 G C -0.976 173.912 174.900 -0.021 0.000 1.306 70 G CA -0.130 44.995 45.100 0.042 0.000 0.836 70 G HN 1.574 9.864 8.290 0.000 0.000 0.517 71 T N -2.529 111.975 114.554 -0.082 0.000 2.896 71 T HA 0.767 5.117 4.350 0.000 0.000 0.297 71 T C -0.529 174.070 174.700 -0.168 0.000 1.108 71 T CA -0.176 61.855 62.100 -0.114 0.000 1.004 71 T CB 1.750 70.577 68.868 -0.069 0.000 1.159 71 T HN 1.628 9.868 8.240 0.000 0.000 0.499 72 S N 1.106 116.696 115.700 -0.183 0.000 2.449 72 S HA 0.724 5.194 4.470 0.000 0.000 0.310 72 S C -0.611 173.966 174.600 -0.038 0.000 1.096 72 S CA -0.414 57.696 58.200 -0.150 0.000 1.095 72 S CB 0.313 63.398 63.200 -0.191 0.000 1.007 72 S HN 1.426 9.736 8.310 0.000 0.000 0.474 73 S N 3.462 119.148 115.700 -0.023 0.000 2.614 73 S HA 0.755 5.225 4.470 0.000 0.000 0.275 73 S C 0.686 175.268 174.600 -0.030 0.000 1.161 73 S CA -0.169 58.020 58.200 -0.017 0.000 0.969 73 S CB 0.674 63.857 63.200 -0.028 0.000 1.059 73 S HN 1.979 10.289 8.310 0.000 0.000 0.482 74 G N 3.847 112.636 108.800 -0.017 0.000 2.622 74 G HA2 -0.382 3.579 3.960 0.000 0.000 0.307 74 G HA3 -0.382 3.579 3.960 0.000 0.000 0.307 74 G C 0.344 175.188 174.900 -0.094 0.000 1.226 74 G CA 0.526 45.602 45.100 -0.041 0.000 0.997 74 G HN 1.645 9.935 8.290 0.000 0.000 0.551 75 N N 2.000 120.586 118.700 -0.190 0.000 2.376 75 N HA 0.165 4.905 4.740 0.000 0.000 0.249 75 N C 0.478 175.518 175.510 -0.783 0.000 1.140 75 N CA 0.936 53.722 53.050 -0.441 0.000 0.870 75 N CB 0.289 38.594 38.487 -0.303 0.000 1.124 75 N HN 1.144 9.524 8.380 0.000 0.000 0.505 76 Q N -1.249 118.277 119.800 -0.457 0.000 2.534 76 Q HA 0.532 4.872 4.340 0.000 0.000 0.290 76 Q C -1.536 174.461 176.000 -0.005 0.000 0.991 76 Q CA -1.122 54.519 55.803 -0.270 0.000 0.783 76 Q CB 1.895 30.553 28.738 -0.134 0.000 1.470 76 Q HN -0.038 8.232 8.270 0.000 0.000 0.406 77 V N -0.380 119.598 119.914 0.107 0.000 2.540 77 V HA 0.591 4.711 4.120 0.000 0.000 0.302 77 V C -1.010 175.061 176.094 -0.038 0.000 1.035 77 V CA -0.859 61.454 62.300 0.022 0.000 0.873 77 V CB 1.560 33.419 31.823 0.059 0.000 0.992 77 V HN 0.775 8.965 8.190 0.000 0.000 0.428 78 N N 5.332 123.980 118.700 -0.087 0.000 2.485 78 N HA 0.568 5.308 4.740 0.000 0.000 0.243 78 N C -0.820 174.589 175.510 -0.168 0.000 0.987 78 N CA -0.151 52.830 53.050 -0.115 0.000 0.940 78 N CB 1.951 40.389 38.487 -0.082 0.000 1.122 78 N HN 0.692 9.072 8.380 0.000 0.000 0.509 79 L N 0.994 122.026 121.223 -0.319 0.000 2.334 79 L HA 0.575 4.915 4.340 0.000 0.000 0.272 79 L C 0.387 176.989 176.870 -0.445 0.000 1.020 79 L CA -0.528 54.065 54.840 -0.412 0.000 0.812 79 L CB 1.707 43.389 42.059 -0.627 0.000 1.264 79 L HN 0.229 8.459 8.230 0.000 0.000 0.439 80 T N 2.900 117.263 114.554 -0.318 0.000 2.937 80 T HA 0.574 4.924 4.350 0.000 0.000 0.297 80 T C -0.504 174.063 174.700 -0.223 0.000 0.991 80 T CA -0.287 61.677 62.100 -0.226 0.000 0.990 80 T CB 1.223 70.009 68.868 -0.137 0.000 0.991 80 T HN 0.270 8.510 8.240 0.000 0.000 0.440 81 I N 4.381 124.850 120.570 -0.169 0.000 2.362 81 I HA 0.410 4.580 4.170 0.000 0.000 0.289 81 I C 0.342 176.391 176.117 -0.113 0.000 0.994 81 I CA -0.801 60.406 61.300 -0.155 0.000 1.158 81 I CB 1.597 39.512 38.000 -0.142 0.000 1.315 81 I HN 0.633 8.843 8.210 0.000 0.000 0.451 82 Q N 3.967 123.708 119.800 -0.099 0.000 2.486 82 Q HA 0.696 5.036 4.340 0.000 0.000 0.274 82 Q C 0.640 176.611 176.000 -0.049 0.000 1.076 82 Q CA -0.564 55.199 55.803 -0.066 0.000 0.872 82 Q CB 1.709 30.413 28.738 -0.057 0.000 1.383 82 Q HN 0.782 9.052 8.270 0.000 0.000 0.478 83 G N -0.102 108.679 108.800 -0.031 0.000 2.155 83 G HA2 -0.250 3.710 3.960 0.000 0.000 0.257 83 G HA3 -0.250 3.710 3.960 0.000 0.000 0.257 83 G C -0.158 174.738 174.900 -0.008 0.000 0.983 83 G CA 0.393 45.483 45.100 -0.017 0.000 0.676 83 G HN 0.409 8.699 8.290 0.000 0.000 0.528 84 L N -0.335 120.878 121.223 -0.016 0.000 2.426 84 L HA 0.586 4.926 4.340 0.000 0.000 0.271 84 L C 1.134 178.009 176.870 0.009 0.000 1.169 84 L CA -0.170 54.667 54.840 -0.004 0.000 0.836 84 L CB 0.637 42.675 42.059 -0.036 0.000 1.112 84 L HN 0.230 8.460 8.230 0.000 0.000 0.465 85 R N 1.062 121.577 120.500 0.025 0.000 2.888 85 R HA 0.509 4.849 4.340 0.000 0.000 0.266 85 R C 0.698 177.021 176.300 0.038 0.000 1.020 85 R CA -0.355 55.760 56.100 0.026 0.000 0.963 85 R CB 1.450 31.764 30.300 0.024 0.000 1.197 85 R HN 0.671 8.941 8.270 0.000 0.000 0.481 86 A N 1.849 124.691 122.820 0.037 0.000 1.915 86 A HA -0.268 4.052 4.320 0.000 0.000 0.220 86 A C 1.967 179.583 177.584 0.053 0.000 1.198 86 A CA 2.475 54.541 52.037 0.048 0.000 0.647 86 A CB -0.916 18.108 19.000 0.040 0.000 0.825 86 A HN 0.863 9.013 8.150 0.000 0.000 0.456 87 M N -1.707 117.919 119.600 0.042 0.000 2.539 87 M HA -0.066 4.414 4.480 0.000 0.000 0.261 87 M C 0.165 176.494 176.300 0.048 0.000 1.069 87 M CA 1.983 57.306 55.300 0.039 0.000 1.081 87 M CB -0.508 32.109 32.600 0.028 0.000 1.412 87 M HN 0.134 8.424 8.290 0.000 0.000 0.482 88 D N 0.968 121.408 120.400 0.066 0.000 2.339 88 D HA 0.085 4.725 4.640 0.000 0.000 0.217 88 D C 0.132 176.524 176.300 0.153 0.000 1.050 88 D CA 0.319 54.383 54.000 0.107 0.000 0.856 88 D CB -0.004 40.871 40.800 0.125 0.000 0.922 88 D HN 0.314 8.684 8.370 0.000 0.000 0.518 89 T N 0.844 115.461 114.554 0.105 0.000 2.946 89 T HA 0.398 4.748 4.350 0.000 0.000 0.312 89 T C 0.701 175.440 174.700 0.066 0.000 1.066 89 T CA 0.487 62.643 62.100 0.093 0.000 1.138 89 T CB 1.095 70.021 68.868 0.097 0.000 1.014 89 T HN 0.298 8.538 8.240 0.000 0.000 0.544 90 G N 1.255 110.085 108.800 0.050 0.000 2.317 90 G HA2 0.387 4.347 3.960 0.000 0.000 0.293 90 G HA3 0.387 4.347 3.960 0.000 0.000 0.293 90 G C -2.126 172.746 174.900 -0.046 0.000 1.287 90 G CA -1.038 44.032 45.100 -0.051 0.000 0.850 90 G HN 0.710 9.000 8.290 0.000 0.000 0.515 91 L N 0.778 121.911 121.223 -0.150 0.000 2.255 91 L HA 0.715 5.055 4.340 0.000 0.000 0.289 91 L C -1.244 175.517 176.870 -0.182 0.000 1.046 91 L CA -1.016 53.757 54.840 -0.111 0.000 0.816 91 L CB 0.260 42.252 42.059 -0.112 0.000 1.197 91 L HN 0.432 8.662 8.230 0.000 0.000 0.427 92 Y N 6.111 126.323 120.300 -0.145 0.000 2.454 92 Y HA 0.442 4.992 4.550 0.000 0.000 0.345 92 Y C 0.147 176.007 175.900 -0.066 0.000 0.970 92 Y CA -0.427 57.621 58.100 -0.086 0.000 1.204 92 Y CB 0.524 38.940 38.460 -0.074 0.000 1.122 92 Y HN 0.427 8.707 8.280 0.000 0.000 0.514 93 I N 2.992 123.585 120.570 0.039 0.000 2.353 93 I HA 0.223 4.394 4.170 0.000 0.000 0.293 93 I C -0.359 175.813 176.117 0.091 0.000 0.992 93 I CA -0.401 60.923 61.300 0.040 0.000 1.268 93 I CB 0.858 38.854 38.000 -0.008 0.000 1.387 93 I HN 0.509 8.719 8.210 0.000 0.000 0.478 94 c N 6.121 124.784 118.600 0.105 0.000 2.325 94 c HA 0.288 4.858 4.570 0.000 0.000 0.347 94 c C 0.404 174.519 174.090 0.042 0.000 1.263 94 c CA -0.480 55.919 56.329 0.115 0.000 1.806 94 c CB -0.001 42.602 42.510 0.156 0.000 2.405 94 c HN 0.666 8.896 8.230 0.000 0.000 0.537 95 K N 3.363 123.780 120.400 0.029 0.000 2.307 95 K HA 0.668 4.988 4.320 0.000 0.000 0.263 95 K C -1.399 175.165 176.600 -0.059 0.000 0.973 95 K CA -0.325 55.949 56.287 -0.022 0.000 0.846 95 K CB 0.956 33.452 32.500 -0.005 0.000 1.100 95 K HN 0.519 8.769 8.250 0.000 0.000 0.438 96 V N 4.384 124.208 119.914 -0.150 0.000 2.378 96 V HA 0.311 4.431 4.120 0.000 0.000 0.288 96 V C -0.787 175.132 176.094 -0.291 0.000 1.016 96 V CA -0.779 61.356 62.300 -0.274 0.000 0.840 96 V CB 1.359 32.861 31.823 -0.534 0.000 0.994 96 V HN 0.834 9.024 8.190 0.000 0.000 0.431 97 E N 4.174 124.238 120.200 -0.227 0.000 2.183 97 E HA 0.522 4.872 4.350 0.000 0.000 0.271 97 E C -1.327 175.159 176.600 -0.190 0.000 0.919 97 E CA -1.015 55.260 56.400 -0.210 0.000 0.781 97 E CB 2.323 32.018 29.700 -0.009 0.000 1.140 97 E HN 0.344 8.704 8.360 0.000 0.000 0.402 98 L N 3.971 125.070 121.223 -0.206 0.000 2.302 98 L HA 0.140 4.480 4.340 0.000 0.000 0.285 98 L C 0.795 177.670 176.870 0.009 0.000 1.090 98 L CA 0.324 55.106 54.840 -0.096 0.000 0.866 98 L CB 0.343 42.372 42.059 -0.050 0.000 1.244 98 L HN 0.703 8.933 8.230 0.000 0.000 0.435 99 M N 2.413 122.054 119.600 0.068 0.000 2.288 99 M HA 0.032 4.512 4.480 0.000 0.000 0.266 99 M C -0.049 176.395 176.300 0.241 0.000 1.072 99 M CA 0.927 56.339 55.300 0.186 0.000 1.132 99 M CB -0.374 32.292 32.600 0.110 0.000 1.386 99 M HN 0.416 8.706 8.290 0.000 0.000 0.432 100 Y N 0.500 120.812 120.300 0.020 0.000 2.521 100 Y HA 0.455 5.005 4.550 0.000 0.000 0.332 100 Y C -2.790 173.112 175.900 0.003 0.000 1.121 100 Y CA -2.040 56.070 58.100 0.016 0.000 1.037 100 Y CB 1.843 40.304 38.460 0.001 0.000 1.330 100 Y HN -0.135 8.145 8.280 0.000 0.000 0.452 101 P HA 0.396 4.816 4.420 0.000 0.000 0.284 101 P C -2.784 174.338 177.300 -0.296 0.000 1.292 101 P CA -1.739 60.822 63.100 -0.899 0.000 0.800 101 P CB 0.661 31.807 31.700 -0.923 0.000 1.188 102 P HA 0.137 4.557 4.420 0.000 0.000 0.269 102 P C -1.933 175.331 177.300 -0.061 0.000 1.211 102 P CA -0.318 62.750 63.100 -0.053 0.000 0.781 102 P CB -1.175 30.506 31.700 -0.032 0.000 0.877 103 P HA 0.161 4.581 4.420 0.000 0.000 0.286 103 P C -1.168 176.190 177.300 0.097 0.000 1.261 103 P CA -0.480 62.644 63.100 0.039 0.000 0.821 103 P CB 0.538 32.246 31.700 0.013 0.000 1.013 104 Y N 3.478 123.805 120.300 0.045 0.000 2.610 104 Y HA 0.212 4.762 4.550 0.000 0.000 0.332 104 Y C -0.899 175.098 175.900 0.162 0.000 1.201 104 Y CA 0.375 58.519 58.100 0.073 0.000 1.465 104 Y CB 0.160 38.651 38.460 0.051 0.000 1.283 104 Y HN 0.475 8.755 8.280 0.000 0.000 0.563 105 Y N 6.260 126.064 120.300 -0.826 0.000 2.656 105 Y HA 0.601 5.151 4.550 0.000 0.000 0.334 105 Y C -1.745 173.729 175.900 -0.710 0.000 1.179 105 Y CA -1.108 56.610 58.100 -0.637 0.000 1.050 105 Y CB 1.293 39.593 38.460 -0.268 0.000 1.308 105 Y HN 0.788 9.068 8.280 0.000 0.000 0.456 106 L N 0.852 121.332 121.223 -1.239 0.000 2.933 106 L HA 1.094 5.434 4.340 0.000 0.000 0.271 106 L C -1.566 174.816 176.870 -0.813 0.000 1.071 106 L CA -0.788 53.556 54.840 -0.826 0.000 0.938 106 L CB 1.889 43.643 42.059 -0.509 0.000 1.534 106 L HN 0.820 9.050 8.230 0.000 0.000 0.396 107 G N 0.346 108.886 108.800 -0.434 0.000 2.718 107 G HA2 0.746 4.706 3.960 0.000 0.000 0.295 107 G HA3 0.746 4.706 3.960 0.000 0.000 0.295 107 G C -1.826 172.975 174.900 -0.165 0.000 1.421 107 G CA -0.692 44.245 45.100 -0.272 0.000 0.902 107 G HN 0.650 8.940 8.290 0.000 0.000 0.501 108 I N 0.862 121.371 120.570 -0.101 0.000 2.569 108 I HA 0.502 4.672 4.170 0.000 0.000 0.290 108 I C 0.775 176.866 176.117 -0.043 0.000 1.088 108 I CA -0.889 60.374 61.300 -0.061 0.000 1.047 108 I CB 2.377 40.352 38.000 -0.043 0.000 1.237 108 I HN 0.654 8.864 8.210 0.000 0.000 0.421 109 G N 2.742 111.522 108.800 -0.032 0.000 2.562 109 G HA2 0.148 4.108 3.960 0.000 0.000 0.275 109 G HA3 0.148 4.108 3.960 0.000 0.000 0.275 109 G C 0.427 175.321 174.900 -0.010 0.000 1.196 109 G CA -0.425 44.656 45.100 -0.033 0.000 0.908 109 G HN 0.669 8.959 8.290 0.000 0.000 0.524 110 N N 0.097 118.796 118.700 -0.002 0.000 2.515 110 N HA 0.107 4.847 4.740 0.000 0.000 0.185 110 N C 1.238 176.739 175.510 -0.016 0.000 1.109 110 N CA 1.088 54.139 53.050 0.002 0.000 0.903 110 N CB 0.136 38.635 38.487 0.020 0.000 0.969 110 N HN 1.090 9.470 8.380 0.000 0.000 0.450 111 G N -0.297 108.491 108.800 -0.021 0.000 2.692 111 G HA2 -0.184 3.776 3.960 0.000 0.000 0.686 111 G HA3 -0.184 3.776 3.960 0.000 0.000 0.686 111 G C -0.865 173.978 174.900 -0.094 0.000 1.243 111 G CA -0.731 44.343 45.100 -0.043 0.000 0.782 111 G HN 0.085 8.375 8.290 0.000 0.000 0.625 112 T N 1.729 116.182 114.554 -0.170 0.000 2.772 112 T HA 0.498 4.848 4.350 0.000 0.000 0.288 112 T C 0.327 174.893 174.700 -0.223 0.000 0.994 112 T CA -0.215 61.706 62.100 -0.300 0.000 0.951 112 T CB 1.517 69.938 68.868 -0.744 0.000 0.933 112 T HN 0.798 9.038 8.240 0.000 0.000 0.447 113 Q N 3.961 123.639 119.800 -0.203 0.000 2.293 113 Q HA 0.339 4.679 4.340 0.000 0.000 0.263 113 Q C -0.993 174.803 176.000 -0.339 0.000 1.002 113 Q CA 0.189 55.834 55.803 -0.265 0.000 0.910 113 Q CB 0.018 28.568 28.738 -0.314 0.000 1.185 113 Q HN 0.631 8.901 8.270 0.000 0.000 0.401 114 I N 5.568 125.966 120.570 -0.286 0.000 2.355 114 I HA 0.250 4.420 4.170 0.000 0.000 0.288 114 I C -0.823 175.140 176.117 -0.257 0.000 0.999 114 I CA -0.922 60.222 61.300 -0.260 0.000 1.163 114 I CB 0.816 38.620 38.000 -0.325 0.000 1.316 114 I HN 0.631 8.841 8.210 0.000 0.000 0.454 115 Y N 5.332 125.622 120.300 -0.016 0.000 2.326 115 Y HA 0.488 5.038 4.550 0.000 0.000 0.337 115 Y C 0.017 175.913 175.900 -0.008 0.000 1.023 115 Y CA -0.811 57.289 58.100 -0.000 0.000 1.143 115 Y CB 1.689 40.146 38.460 -0.005 0.000 1.183 115 Y HN 0.191 8.471 8.280 0.000 0.000 0.485 116 V N 5.790 125.796 119.914 0.153 0.000 2.448 116 V HA 0.419 4.539 4.120 0.000 0.000 0.295 116 V C -0.263 175.876 176.094 0.074 0.000 1.025 116 V CA -0.905 61.445 62.300 0.082 0.000 0.859 116 V CB 1.608 33.462 31.823 0.051 0.000 0.988 116 V HN 0.612 8.802 8.190 0.000 0.000 0.431 117 I N 3.428 124.028 120.570 0.050 0.000 2.389 117 I HA 0.387 4.557 4.170 0.000 0.000 0.288 117 I C -0.584 175.546 176.117 0.022 0.000 0.999 117 I CA -0.624 60.696 61.300 0.034 0.000 1.129 117 I CB 1.884 39.898 38.000 0.023 0.000 1.288 117 I HN 0.524 8.734 8.210 0.000 0.000 0.444 118 D N 7.982 128.393 120.400 0.020 0.000 2.390 118 D HA 0.227 4.867 4.640 0.000 0.000 0.249 118 D C -2.020 174.286 176.300 0.010 0.000 1.144 118 D CA -0.845 53.164 54.000 0.014 0.000 0.880 118 D CB 0.647 41.455 40.800 0.014 0.000 1.182 118 D HN 0.211 8.581 8.370 0.000 0.000 0.451 119 P HA 0.027 4.447 4.420 0.000 0.000 0.269 119 P C -0.036 177.266 177.300 0.004 0.000 1.217 119 P CA -0.176 62.927 63.100 0.005 0.000 0.783 119 P CB 0.648 32.350 31.700 0.003 0.000 0.898 120 E N 2.055 122.257 120.200 0.003 0.000 2.354 120 E HA 0.080 4.430 4.350 0.000 0.000 0.269 120 E C -1.701 174.900 176.600 0.002 0.000 1.036 120 E CA -1.467 54.934 56.400 0.002 0.000 0.876 120 E CB -0.361 29.339 29.700 0.001 0.000 1.009 120 E HN 0.283 8.643 8.360 0.000 0.000 0.416 121 P HA -0.041 4.379 4.420 0.000 0.000 0.311 121 P C -0.317 176.984 177.300 0.001 0.000 1.543 121 P CA 0.476 63.577 63.100 0.002 0.000 0.766 121 P CB -0.032 31.669 31.700 0.002 0.000 1.711 122 C N 0.000 119.301 119.300 0.001 0.000 2.653 122 C HA 0.000 4.460 4.460 0.000 0.000 0.325 122 C CA 0.000 59.018 59.018 0.000 0.000 1.963 122 C CB 0.000 27.740 27.740 0.000 0.000 2.134 122 C HN 0.000 8.230 8.230 0.000 0.000 0.568