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 2ck1_1_A DATA FIRST_RESID 9 DATA SEQUENCE NLPRVFFDIR IGNGDAGRIV MELRSDIVPR TAENFRALCT GERGFGYHNC DATA SEQUENCE CFHRVIPQFM CQGGDFVKGD GTGGKSIYGR KFDDENFQLR HEGFGVLSMA DATA SEQUENCE NSGPNTNGSQ FFIcTTKcDW LDGKHVVFGR VVDGQNVVKK MESVGSKSGK DATA SEQUENCE VKEPVIISRC GELI 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 9 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 9 N C 0.000 175.513 175.510 0.005 0.000 1.280 9 N CA 0.000 53.051 53.050 0.002 0.000 0.885 9 N CB 0.000 38.488 38.487 0.002 0.000 1.341 10 L N 2.030 123.255 121.223 0.004 0.000 2.360 10 L HA 0.370 4.727 4.340 0.029 0.000 0.276 10 L C -2.055 174.822 176.870 0.012 0.000 1.121 10 L CA -1.424 53.421 54.840 0.007 0.000 0.845 10 L CB 0.263 42.322 42.059 -0.000 0.000 1.143 10 L HN 0.404 8.634 8.230 -0.000 0.000 0.452 11 P HA 0.095 4.515 4.420 -0.000 0.000 0.266 11 P C -0.775 176.543 177.300 0.030 0.000 1.195 11 P CA -0.135 62.983 63.100 0.029 0.000 0.768 11 P CB 0.502 32.228 31.700 0.043 0.000 0.838 12 R N 2.377 122.899 120.500 0.035 0.000 2.360 12 R HA 0.516 4.873 4.340 0.029 0.000 0.318 12 R C -0.693 175.648 176.300 0.069 0.000 0.950 12 R CA -0.733 55.392 56.100 0.042 0.000 0.837 12 R CB 0.618 30.942 30.300 0.039 0.000 1.165 12 R HN 0.385 8.655 8.270 -0.000 0.000 0.458 13 V N 1.401 121.351 119.914 0.060 0.000 3.126 13 V HA 0.833 4.970 4.120 0.029 0.000 0.314 13 V C -0.887 175.235 176.094 0.047 0.000 1.138 13 V CA -1.008 61.314 62.300 0.036 0.000 1.034 13 V CB 1.758 33.566 31.823 -0.025 0.000 1.075 13 V HN 0.687 8.877 8.190 -0.000 0.000 0.442 14 F N -0.583 119.302 119.950 -0.107 0.000 2.626 14 F HA 0.875 5.415 4.527 0.022 0.000 0.311 14 F C -1.623 174.166 175.800 -0.018 0.000 1.088 14 F CA -1.649 56.290 58.000 -0.101 0.000 0.949 14 F CB 1.718 40.720 39.000 0.003 0.000 1.322 14 F HN 0.500 8.800 8.300 -0.000 0.000 0.461 15 F N 1.369 121.477 119.950 0.263 0.000 2.507 15 F HA 0.358 4.918 4.527 0.056 0.000 0.325 15 F C -0.529 175.491 175.800 0.366 0.000 1.116 15 F CA -1.076 57.060 58.000 0.227 0.000 0.930 15 F CB 1.735 40.873 39.000 0.231 0.000 1.146 15 F HN 0.419 8.719 8.300 -0.000 0.000 0.447 16 D N 4.183 124.921 120.400 0.565 0.000 2.249 16 D HA 0.332 4.989 4.640 0.029 0.000 0.246 16 D C -0.251 176.212 176.300 0.271 0.000 1.114 16 D CA 0.005 54.224 54.000 0.365 0.000 0.854 16 D CB 1.852 42.842 40.800 0.317 0.000 1.132 16 D HN 0.130 8.500 8.370 -0.000 0.000 0.461 17 I N 1.940 122.634 120.570 0.207 0.000 2.377 17 I HA 0.316 4.503 4.170 0.029 0.000 0.293 17 I C 0.456 176.633 176.117 0.101 0.000 0.987 17 I CA -0.616 60.773 61.300 0.150 0.000 1.185 17 I CB 1.527 39.595 38.000 0.113 0.000 1.341 17 I HN 0.130 8.340 8.210 -0.000 0.000 0.455 18 R N 6.335 126.886 120.500 0.084 0.000 2.393 18 R HA 0.656 5.014 4.340 0.029 0.000 0.315 18 R C -1.202 175.127 176.300 0.048 0.000 0.952 18 R CA -0.548 55.589 56.100 0.061 0.000 0.842 18 R CB 1.284 31.618 30.300 0.057 0.000 1.163 18 R HN 0.550 8.820 8.270 -0.000 0.000 0.450 19 I N 5.463 126.054 120.570 0.035 0.000 2.328 19 I HA 0.295 4.483 4.170 0.029 0.000 0.287 19 I C 1.129 177.261 176.117 0.026 0.000 1.012 19 I CA 0.032 61.348 61.300 0.026 0.000 1.195 19 I CB 1.541 39.549 38.000 0.014 0.000 1.350 19 I HN 1.022 9.232 8.210 -0.000 0.000 0.464 20 G N 6.116 114.933 108.800 0.028 0.000 2.622 20 G HA2 -0.396 3.582 3.960 0.029 0.000 0.307 20 G HA3 -0.396 3.582 3.960 0.029 0.000 0.307 20 G C 0.610 175.524 174.900 0.025 0.000 1.226 20 G CA 0.720 45.835 45.100 0.025 0.000 0.997 20 G HN 0.875 9.165 8.290 -0.000 0.000 0.551 21 N N 2.291 121.005 118.700 0.022 0.000 2.322 21 N HA 0.424 5.182 4.740 0.029 0.000 0.216 21 N C 0.443 175.967 175.510 0.023 0.000 1.144 21 N CA 1.139 54.202 53.050 0.022 0.000 0.830 21 N CB 0.205 38.703 38.487 0.019 0.000 1.034 21 N HN 1.309 9.689 8.380 -0.000 0.000 0.484 22 G N -0.540 108.275 108.800 0.025 0.000 2.662 22 G HA2 0.308 4.286 3.960 0.029 0.000 0.302 22 G HA3 0.308 4.286 3.960 0.029 0.000 0.302 22 G C -1.460 173.459 174.900 0.032 0.000 1.389 22 G CA -0.581 44.535 45.100 0.026 0.000 0.998 22 G HN 0.011 8.301 8.290 -0.000 0.000 0.502 23 D N 1.229 121.651 120.400 0.036 0.000 2.417 23 D HA 0.368 5.026 4.640 0.029 0.000 0.250 23 D C 1.124 177.449 176.300 0.041 0.000 1.166 23 D CA 0.363 54.390 54.000 0.045 0.000 0.881 23 D CB 1.899 42.727 40.800 0.046 0.000 1.164 23 D HN 0.431 8.801 8.370 -0.000 0.000 0.467 24 A N 2.004 124.853 122.820 0.048 0.000 2.169 24 A HA 0.534 4.871 4.320 0.029 0.000 0.210 24 A C 1.079 178.691 177.584 0.047 0.000 1.168 24 A CA 0.990 53.051 52.037 0.041 0.000 0.813 24 A CB 0.027 19.047 19.000 0.033 0.000 0.861 24 A HN 0.778 8.928 8.150 -0.000 0.000 0.481 25 G N -1.054 107.784 108.800 0.062 0.000 2.373 25 G HA2 0.138 4.115 3.960 0.029 0.000 0.634 25 G HA3 0.138 4.115 3.960 0.029 0.000 0.634 25 G C -0.612 174.349 174.900 0.102 0.000 1.267 25 G CA -0.350 44.789 45.100 0.065 0.000 1.008 25 G HN 0.647 8.937 8.290 -0.000 0.000 0.497 26 R N -0.439 120.117 120.500 0.094 0.000 2.445 26 R HA 0.707 5.064 4.340 0.029 0.000 0.308 26 R C -0.363 176.021 176.300 0.139 0.000 0.961 26 R CA -0.898 55.286 56.100 0.140 0.000 0.862 26 R CB 0.790 31.130 30.300 0.067 0.000 1.144 26 R HN 0.492 8.762 8.270 -0.000 0.000 0.447 27 I N 4.918 125.609 120.570 0.201 0.000 2.315 27 I HA 0.246 4.433 4.170 0.029 0.000 0.291 27 I C -0.470 175.711 176.117 0.107 0.000 1.006 27 I CA -0.887 60.502 61.300 0.149 0.000 1.265 27 I CB 1.807 39.923 38.000 0.194 0.000 1.387 27 I HN 0.285 8.495 8.210 -0.000 0.000 0.475 28 V N 7.517 127.470 119.914 0.064 0.000 2.435 28 V HA 0.483 4.620 4.120 0.029 0.000 0.290 28 V C 0.020 176.105 176.094 -0.015 0.000 1.030 28 V CA -0.477 61.850 62.300 0.044 0.000 0.881 28 V CB 1.641 33.492 31.823 0.046 0.000 0.983 28 V HN 0.661 8.851 8.190 -0.000 0.000 0.445 29 M N 3.698 123.268 119.600 -0.050 0.000 2.393 29 M HA 0.494 4.991 4.480 0.029 0.000 0.316 29 M C -0.456 175.805 176.300 -0.064 0.000 1.087 29 M CA -0.273 54.967 55.300 -0.099 0.000 0.937 29 M CB 2.364 34.852 32.600 -0.186 0.000 1.668 29 M HN 0.690 8.980 8.290 -0.000 0.000 0.438 30 E N 3.567 123.717 120.200 -0.083 0.000 2.175 30 E HA 0.557 4.924 4.350 0.029 0.000 0.278 30 E C -1.698 174.850 176.600 -0.086 0.000 0.969 30 E CA -0.517 55.849 56.400 -0.057 0.000 0.796 30 E CB 1.077 30.748 29.700 -0.048 0.000 1.104 30 E HN 0.635 8.995 8.360 -0.000 0.000 0.395 31 L N 4.335 125.541 121.223 -0.029 0.000 2.307 31 L HA 0.470 4.828 4.340 0.029 0.000 0.284 31 L C 0.439 177.317 176.870 0.014 0.000 1.023 31 L CA -1.068 53.775 54.840 0.005 0.000 0.810 31 L CB 1.376 43.500 42.059 0.108 0.000 1.231 31 L HN 0.404 8.634 8.230 -0.000 0.000 0.423 32 R N 1.653 122.161 120.500 0.014 0.000 4.138 32 R HA 0.068 4.426 4.340 0.029 0.000 0.206 32 R C 1.263 177.582 176.300 0.032 0.000 1.667 32 R CA -0.068 56.035 56.100 0.006 0.000 1.481 32 R CB 0.046 30.333 30.300 -0.022 0.000 1.388 32 R HN 0.777 9.047 8.270 -0.000 0.000 0.776 33 S N -0.114 115.607 115.700 0.034 0.000 2.474 33 S HA -0.152 4.336 4.470 0.029 0.000 0.235 33 S C 1.296 175.908 174.600 0.019 0.000 0.997 33 S CA 1.044 59.264 58.200 0.033 0.000 0.949 33 S CB 0.012 63.230 63.200 0.030 0.000 0.766 33 S HN 0.472 8.782 8.310 -0.000 0.000 0.517 34 D N 1.648 122.055 120.400 0.012 0.000 2.219 34 D HA -0.095 4.563 4.640 0.029 0.000 0.205 34 D C 1.670 177.974 176.300 0.006 0.000 0.970 34 D CA 0.729 54.733 54.000 0.006 0.000 0.851 34 D CB -0.197 40.604 40.800 0.002 0.000 0.943 34 D HN 0.475 8.845 8.370 -0.000 0.000 0.488 35 I N 0.417 120.991 120.570 0.008 0.000 3.194 35 I HA 0.003 4.191 4.170 0.029 0.000 0.271 35 I C 1.027 177.148 176.117 0.007 0.000 1.150 35 I CA 0.450 61.753 61.300 0.005 0.000 1.440 35 I CB 0.099 38.098 38.000 -0.001 0.000 1.276 35 I HN -0.064 8.146 8.210 -0.000 0.000 0.457 36 V N -0.049 119.877 119.914 0.020 0.000 2.320 36 V HA 0.383 4.521 4.120 0.029 0.000 0.257 36 V C -1.821 174.296 176.094 0.038 0.000 0.996 36 V CA -1.253 61.063 62.300 0.026 0.000 0.928 36 V CB 0.622 32.471 31.823 0.044 0.000 1.169 36 V HN -0.038 8.152 8.190 -0.000 0.000 0.475 37 P HA -0.142 4.278 4.420 -0.000 0.000 0.216 37 P C 1.571 178.892 177.300 0.034 0.000 1.153 37 P CA 1.441 64.556 63.100 0.026 0.000 0.848 37 P CB 0.365 32.072 31.700 0.012 0.000 0.787 38 R N -0.576 119.934 120.500 0.018 0.000 2.073 38 R HA -0.044 4.313 4.340 0.029 0.000 0.234 38 R C 2.441 178.792 176.300 0.086 0.000 1.134 38 R CA 1.956 58.068 56.100 0.020 0.000 0.952 38 R CB -1.257 28.947 30.300 -0.159 0.000 0.850 38 R HN 0.219 8.489 8.270 -0.000 0.000 0.433 39 T N 0.872 115.480 114.554 0.090 0.000 2.777 39 T HA -0.071 4.297 4.350 0.029 0.000 0.266 39 T C 1.959 176.609 174.700 -0.083 0.000 1.040 39 T CA 1.246 63.392 62.100 0.077 0.000 1.141 39 T CB -0.181 68.720 68.868 0.055 0.000 0.868 39 T HN 0.350 8.590 8.240 -0.000 0.000 0.444 40 A N 1.639 124.470 122.820 0.018 0.000 1.902 40 A HA -0.127 4.211 4.320 0.029 0.000 0.217 40 A C 2.229 179.861 177.584 0.078 0.000 1.181 40 A CA 1.970 54.062 52.037 0.091 0.000 0.623 40 A CB -0.605 18.462 19.000 0.112 0.000 0.818 40 A HN 0.457 8.607 8.150 -0.000 0.000 0.443 41 E N 0.672 120.896 120.200 0.040 0.000 2.077 41 E HA -0.212 4.155 4.350 0.029 0.000 0.193 41 E C 1.797 178.346 176.600 -0.085 0.000 0.989 41 E CA 1.692 58.089 56.400 -0.004 0.000 0.800 41 E CB -0.476 29.230 29.700 0.010 0.000 0.746 41 E HN 0.610 8.970 8.360 -0.000 0.000 0.452 42 N N -0.712 117.915 118.700 -0.122 0.000 2.036 42 N HA -0.214 4.544 4.740 0.029 0.000 0.195 42 N C 1.641 177.098 175.510 -0.088 0.000 1.037 42 N CA 1.786 54.695 53.050 -0.236 0.000 0.855 42 N CB -0.618 37.715 38.487 -0.257 0.000 1.033 42 N HN 0.271 8.651 8.380 -0.000 0.000 0.423 43 F N 1.298 121.170 119.950 -0.131 0.000 2.102 43 F HA -0.013 4.524 4.527 0.017 0.000 0.298 43 F C 2.628 178.435 175.800 0.012 0.000 1.105 43 F CA 1.356 59.363 58.000 0.012 0.000 1.239 43 F CB -0.363 38.656 39.000 0.033 0.000 0.991 43 F HN 0.025 8.325 8.300 -0.000 0.000 0.474 44 R N 0.310 120.876 120.500 0.110 0.000 2.083 44 R HA -0.183 4.175 4.340 0.029 0.000 0.237 44 R C 2.268 178.472 176.300 -0.160 0.000 1.137 44 R CA 1.465 57.560 56.100 -0.009 0.000 0.951 44 R CB -0.683 29.630 30.300 0.022 0.000 0.851 44 R HN 0.377 8.647 8.270 -0.000 0.000 0.434 45 A N 0.858 123.554 122.820 -0.206 0.000 1.930 45 A HA -0.069 4.268 4.320 0.029 0.000 0.217 45 A C 2.194 179.525 177.584 -0.423 0.000 1.175 45 A CA 0.911 52.768 52.037 -0.301 0.000 0.627 45 A CB -0.348 18.454 19.000 -0.330 0.000 0.815 45 A HN 0.331 8.481 8.150 -0.000 0.000 0.443 46 L N -1.038 119.896 121.223 -0.481 0.000 2.217 46 L HA -0.187 4.170 4.340 0.029 0.000 0.211 46 L C 2.538 179.057 176.870 -0.584 0.000 1.107 46 L CA 0.725 55.136 54.840 -0.714 0.000 0.783 46 L CB -0.587 40.844 42.059 -1.047 0.000 0.919 46 L HN 0.465 8.695 8.230 -0.000 0.000 0.442 47 C N -0.420 118.657 119.300 -0.372 0.000 2.446 47 C HA -0.130 4.348 4.460 0.029 0.000 0.277 47 C C 3.000 177.845 174.990 -0.241 0.000 1.275 47 C CA 1.574 60.468 59.018 -0.206 0.000 1.727 47 C CB -0.850 26.741 27.740 -0.247 0.000 2.010 47 C HN 0.654 8.884 8.230 -0.000 0.000 0.486 48 T N -2.602 111.797 114.554 -0.258 0.000 3.067 48 T HA 0.268 4.635 4.350 0.029 0.000 0.257 48 T C 1.569 176.116 174.700 -0.255 0.000 1.105 48 T CA 1.294 63.259 62.100 -0.226 0.000 1.104 48 T CB -0.228 68.531 68.868 -0.182 0.000 0.925 48 T HN 0.915 9.155 8.240 -0.000 0.000 0.498 49 G N 2.470 111.069 108.800 -0.336 0.000 2.153 49 G HA2 -0.364 3.613 3.960 0.029 0.000 0.252 49 G HA3 -0.364 3.613 3.960 0.029 0.000 0.252 49 G C 0.613 175.288 174.900 -0.376 0.000 0.994 49 G CA 0.712 45.581 45.100 -0.385 0.000 0.698 49 G HN 0.824 9.114 8.290 -0.000 0.000 0.521 50 E N -0.517 119.477 120.200 -0.345 0.000 2.265 50 E HA -0.101 4.267 4.350 0.029 0.000 0.196 50 E C 2.137 178.545 176.600 -0.319 0.000 0.996 50 E CA 0.913 57.145 56.400 -0.279 0.000 0.832 50 E CB -0.094 29.472 29.700 -0.223 0.000 0.756 50 E HN 0.412 8.772 8.360 -0.000 0.000 0.491 51 R N -0.089 120.108 120.500 -0.506 0.000 2.300 51 R HA 0.171 4.528 4.340 0.029 0.000 0.199 51 R C 1.263 177.294 176.300 -0.449 0.000 0.920 51 R CA 0.742 56.525 56.100 -0.529 0.000 1.046 51 R CB 0.745 30.601 30.300 -0.741 0.000 0.984 51 R HN 0.447 8.717 8.270 -0.000 0.000 0.493 52 G N 0.906 109.452 108.800 -0.424 0.000 2.168 52 G HA2 -0.207 3.771 3.960 0.029 0.000 0.197 52 G HA3 -0.207 3.771 3.960 0.029 0.000 0.197 52 G C -0.086 174.805 174.900 -0.015 0.000 0.997 52 G CA -0.001 45.019 45.100 -0.133 0.000 0.658 52 G HN 0.333 8.623 8.290 -0.000 0.000 0.513 53 F N -2.364 117.435 119.950 -0.251 0.000 2.719 53 F HA 0.820 5.366 4.527 0.032 0.000 0.309 53 F C 0.362 175.764 175.800 -0.664 0.000 1.138 53 F CA -0.522 57.233 58.000 -0.407 0.000 0.943 53 F CB 0.888 39.692 39.000 -0.327 0.000 1.304 53 F HN 1.199 9.499 8.300 -0.000 0.000 0.445 54 G N 0.128 108.399 108.800 -0.882 0.000 2.367 54 G HA2 0.113 4.091 3.960 0.029 0.000 0.272 54 G HA3 0.113 4.091 3.960 0.029 0.000 0.272 54 G C -1.247 173.197 174.900 -0.761 0.000 1.271 54 G CA -0.583 43.891 45.100 -1.042 0.000 0.893 54 G HN 0.785 9.075 8.290 -0.000 0.000 0.485 55 Y N 0.178 120.312 120.300 -0.276 0.000 2.546 55 Y HA 0.158 4.718 4.550 0.017 0.000 0.287 55 Y C 1.493 177.342 175.900 -0.086 0.000 1.158 55 Y CA 0.213 58.243 58.100 -0.116 0.000 1.307 55 Y CB 0.081 38.463 38.460 -0.129 0.000 1.036 55 Y HN 0.549 8.829 8.280 -0.000 0.000 0.532 56 H N 2.097 121.140 119.070 -0.045 0.000 3.107 56 H HA -0.035 4.537 4.556 0.027 0.000 0.301 56 H C 0.687 176.016 175.328 0.002 0.000 0.981 56 H CA 0.163 56.194 56.048 -0.030 0.000 1.443 56 H CB -0.122 29.603 29.762 -0.063 0.000 1.479 56 H HN 0.203 8.483 8.280 -0.000 0.000 0.564 57 N N 1.497 119.946 118.700 -0.418 0.000 2.878 57 N HA -0.271 4.486 4.740 0.029 0.000 0.247 57 N C -0.102 175.354 175.510 -0.091 0.000 1.021 57 N CA 1.024 53.892 53.050 -0.304 0.000 0.873 57 N CB -1.650 36.610 38.487 -0.378 0.000 1.128 57 N HN 0.488 8.868 8.380 -0.000 0.000 0.571 58 C N 0.498 119.781 119.300 -0.027 0.000 2.470 58 C HA 0.700 5.178 4.460 0.029 0.000 0.350 58 C C 1.578 176.558 174.990 -0.017 0.000 1.341 58 C CA 0.052 59.091 59.018 0.035 0.000 2.440 58 C CB 0.332 28.159 27.740 0.145 0.000 2.295 58 C HN 0.622 8.852 8.230 -0.000 0.000 0.645 59 C N 0.334 119.623 119.300 -0.020 0.000 3.044 59 C HA 0.771 5.249 4.460 0.029 0.000 0.315 59 C C -0.842 174.097 174.990 -0.085 0.000 1.320 59 C CA -1.104 57.926 59.018 0.019 0.000 1.582 59 C CB 0.347 28.127 27.740 0.067 0.000 2.039 59 C HN 0.741 8.971 8.230 -0.000 0.000 0.466 60 F N 2.177 122.103 119.950 -0.040 0.000 2.391 60 F HA 0.378 4.919 4.527 0.023 0.000 0.359 60 F C 1.874 177.635 175.800 -0.065 0.000 1.122 60 F CA -0.140 57.797 58.000 -0.105 0.000 1.120 60 F CB 0.713 39.647 39.000 -0.111 0.000 1.142 60 F HN 0.823 9.123 8.300 -0.000 0.000 0.483 61 H N 2.309 121.389 119.070 0.017 0.000 2.575 61 H HA 0.355 4.928 4.556 0.028 0.000 0.267 61 H C -0.145 175.195 175.328 0.020 0.000 0.966 61 H CA -0.137 55.916 56.048 0.009 0.000 1.165 61 H CB 0.380 30.123 29.762 -0.032 0.000 1.433 61 H HN 0.453 8.733 8.280 -0.000 0.000 0.544 62 R N 0.981 121.287 120.500 -0.322 0.000 2.532 62 R HA 0.576 4.934 4.340 0.029 0.000 0.297 62 R C -1.544 174.705 176.300 -0.086 0.000 0.984 62 R CA -0.819 55.183 56.100 -0.164 0.000 0.884 62 R CB 3.247 33.413 30.300 -0.223 0.000 1.182 62 R HN -0.070 8.200 8.270 -0.000 0.000 0.442 63 V N 5.060 124.955 119.914 -0.031 0.000 2.419 63 V HA 0.374 4.511 4.120 0.029 0.000 0.287 63 V C -0.841 175.256 176.094 0.006 0.000 1.017 63 V CA -0.705 61.581 62.300 -0.025 0.000 0.844 63 V CB 1.632 33.441 31.823 -0.022 0.000 1.011 63 V HN 0.576 8.766 8.190 -0.000 0.000 0.429 64 I N 7.252 127.833 120.570 0.018 0.000 2.359 64 I HA 0.430 4.617 4.170 0.029 0.000 0.284 64 I C -2.416 173.769 176.117 0.112 0.000 1.018 64 I CA -2.105 59.256 61.300 0.101 0.000 1.173 64 I CB 1.478 39.629 38.000 0.250 0.000 1.326 64 I HN 0.368 8.578 8.210 -0.000 0.000 0.462 65 P HA 0.017 4.437 4.420 -0.000 0.000 0.264 65 P C -0.122 177.262 177.300 0.141 0.000 1.183 65 P CA 0.233 63.390 63.100 0.095 0.000 0.763 65 P CB 0.398 32.142 31.700 0.072 0.000 0.807 66 Q N -0.081 119.811 119.800 0.154 0.000 2.460 66 Q HA -0.241 4.117 4.340 0.029 0.000 0.248 66 Q C 0.082 176.255 176.000 0.288 0.000 0.847 66 Q CA 1.127 57.047 55.803 0.194 0.000 1.214 66 Q CB -2.161 26.670 28.738 0.155 0.000 1.523 66 Q HN 0.589 8.859 8.270 -0.000 0.000 0.602 67 F N -0.251 119.747 119.950 0.080 0.000 2.102 67 F HA 0.470 5.017 4.527 0.033 0.000 0.245 67 F C 0.117 175.946 175.800 0.047 0.000 1.049 67 F CA 1.246 59.303 58.000 0.094 0.000 1.227 67 F CB 0.362 39.418 39.000 0.093 0.000 1.527 67 F HN 0.053 8.353 8.300 -0.000 0.000 0.624 68 M N -0.023 119.354 119.600 -0.372 0.000 2.895 68 M HA 0.532 5.030 4.480 0.029 0.000 0.271 68 M C -2.059 174.086 176.300 -0.258 0.000 1.174 68 M CA -1.063 53.965 55.300 -0.453 0.000 0.816 68 M CB 1.829 33.925 32.600 -0.841 0.000 1.647 68 M HN -0.024 8.266 8.290 -0.000 0.000 0.506 69 C N 0.932 120.156 119.300 -0.128 0.000 2.455 69 C HA 0.871 5.349 4.460 0.029 0.000 0.320 69 C C -0.782 174.263 174.990 0.092 0.000 1.226 69 C CA -0.389 58.619 59.018 -0.018 0.000 1.569 69 C CB 1.523 29.234 27.740 -0.049 0.000 2.200 69 C HN 0.897 9.127 8.230 -0.000 0.000 0.491 70 Q N 1.099 120.884 119.800 -0.026 0.000 2.353 70 Q HA 0.702 5.059 4.340 0.029 0.000 0.268 70 Q C -0.248 175.385 176.000 -0.612 0.000 1.045 70 Q CA -0.082 55.549 55.803 -0.288 0.000 0.811 70 Q CB 2.122 30.637 28.738 -0.372 0.000 1.305 70 Q HN 1.034 9.304 8.270 -0.000 0.000 0.447 71 G N -0.213 107.943 108.800 -1.074 0.000 2.815 71 G HA2 0.580 4.557 3.960 0.029 0.000 0.305 71 G HA3 0.580 4.557 3.960 0.029 0.000 0.305 71 G C 0.079 174.483 174.900 -0.826 0.000 1.277 71 G CA -0.147 44.293 45.100 -1.100 0.000 0.795 71 G HN 1.151 9.441 8.290 -0.000 0.000 0.528 72 G N -0.714 107.849 108.800 -0.394 0.000 2.176 72 G HA2 -0.193 3.785 3.960 0.029 0.000 0.232 72 G HA3 -0.193 3.785 3.960 0.029 0.000 0.232 72 G C 0.149 175.221 174.900 0.287 0.000 0.986 72 G CA 0.702 45.926 45.100 0.206 0.000 0.643 72 G HN 0.977 9.267 8.290 -0.000 0.000 0.522 73 D N 0.926 121.362 120.400 0.061 0.000 2.508 73 D HA 0.410 5.067 4.640 0.029 0.000 0.224 73 D C 1.512 177.783 176.300 -0.048 0.000 1.171 73 D CA -0.795 53.151 54.000 -0.090 0.000 1.006 73 D CB -0.858 39.814 40.800 -0.213 0.000 1.073 73 D HN 0.410 8.780 8.370 -0.000 0.000 0.513 74 F N 1.492 121.485 119.950 0.071 0.000 2.789 74 F HA 0.046 4.589 4.527 0.026 0.000 0.300 74 F C 1.570 177.375 175.800 0.008 0.000 1.132 74 F CA -0.044 57.985 58.000 0.048 0.000 1.404 74 F CB -0.497 38.552 39.000 0.082 0.000 1.114 74 F HN 0.115 8.415 8.300 -0.000 0.000 0.584 75 V N -0.434 119.297 119.914 -0.306 0.000 2.426 75 V HA 0.125 4.262 4.120 0.029 0.000 0.242 75 V C 1.847 177.885 176.094 -0.094 0.000 1.036 75 V CA 1.253 63.452 62.300 -0.168 0.000 1.044 75 V CB -0.516 31.137 31.823 -0.282 0.000 0.688 75 V HN 0.286 8.476 8.190 -0.000 0.000 0.462 76 K N 0.066 120.389 120.400 -0.128 0.000 2.391 76 K HA 0.454 4.791 4.320 0.029 0.000 0.197 76 K C 1.453 178.000 176.600 -0.087 0.000 1.087 76 K CA 0.637 56.866 56.287 -0.097 0.000 1.012 76 K CB 0.816 33.248 32.500 -0.113 0.000 0.925 76 K HN 0.718 8.968 8.250 -0.000 0.000 0.547 77 G N 2.917 111.658 108.800 -0.098 0.000 2.162 77 G HA2 -0.274 3.703 3.960 0.029 0.000 0.260 77 G HA3 -0.274 3.703 3.960 0.029 0.000 0.260 77 G C 0.212 175.035 174.900 -0.128 0.000 0.976 77 G CA 1.028 46.082 45.100 -0.076 0.000 0.655 77 G HN 0.526 8.816 8.290 -0.000 0.000 0.533 78 D N -2.146 118.119 120.400 -0.226 0.000 2.516 78 D HA 0.415 5.072 4.640 0.029 0.000 0.241 78 D C 1.554 177.547 176.300 -0.512 0.000 1.246 78 D CA 0.867 54.709 54.000 -0.264 0.000 0.808 78 D CB -0.401 40.322 40.800 -0.129 0.000 1.147 78 D HN 1.494 9.864 8.370 -0.000 0.000 0.527 79 G N 0.425 108.788 108.800 -0.728 0.000 2.175 79 G HA2 -0.314 3.663 3.960 0.029 0.000 0.244 79 G HA3 -0.314 3.663 3.960 0.029 0.000 0.244 79 G C 1.062 175.815 174.900 -0.246 0.000 0.982 79 G CA 0.741 45.415 45.100 -0.711 0.000 0.641 79 G HN 0.687 8.977 8.290 -0.000 0.000 0.527 80 T N -1.982 112.455 114.554 -0.196 0.000 3.060 80 T HA 0.574 4.941 4.350 0.029 0.000 0.249 80 T C 1.219 175.857 174.700 -0.104 0.000 1.079 80 T CA 1.169 63.203 62.100 -0.110 0.000 1.013 80 T CB 1.113 69.930 68.868 -0.085 0.000 0.975 80 T HN 1.521 9.761 8.240 -0.000 0.000 0.518 81 G N -0.958 107.757 108.800 -0.142 0.000 3.086 81 G HA2 0.723 4.701 3.960 0.029 0.000 0.282 81 G HA3 0.723 4.701 3.960 0.029 0.000 0.282 81 G C -0.324 174.459 174.900 -0.195 0.000 1.343 81 G CA -0.593 44.416 45.100 -0.153 0.000 0.895 81 G HN 0.961 9.251 8.290 -0.000 0.000 0.557 82 G N -1.139 107.491 108.800 -0.283 0.000 2.339 82 G HA2 0.558 4.535 3.960 0.029 0.000 0.381 82 G HA3 0.558 4.535 3.960 0.029 0.000 0.381 82 G C -1.150 173.566 174.900 -0.305 0.000 1.400 82 G CA -0.060 44.779 45.100 -0.436 0.000 1.002 82 G HN 1.374 9.664 8.290 -0.000 0.000 0.633 83 K N -1.469 118.749 120.400 -0.303 0.000 2.551 83 K HA 0.816 5.154 4.320 0.029 0.000 0.269 83 K C -0.078 176.630 176.600 0.180 0.000 0.949 83 K CA -0.284 55.975 56.287 -0.047 0.000 0.849 83 K CB 1.799 34.214 32.500 -0.142 0.000 1.411 83 K HN 1.475 9.725 8.250 -0.000 0.000 0.432 84 S N 0.877 116.704 115.700 0.211 0.000 2.745 84 S HA 0.313 4.800 4.470 0.029 0.000 0.292 84 S C 1.384 176.053 174.600 0.115 0.000 1.133 84 S CA -0.730 57.596 58.200 0.210 0.000 0.998 84 S CB 0.372 63.755 63.200 0.306 0.000 1.087 84 S HN 0.846 9.156 8.310 -0.000 0.000 0.551 85 I N -1.970 118.501 120.570 -0.165 0.000 2.916 85 I HA 0.019 4.207 4.170 0.029 0.000 0.267 85 I C 1.031 176.940 176.117 -0.346 0.000 1.263 85 I CA 0.913 62.057 61.300 -0.260 0.000 1.471 85 I CB -0.588 37.068 38.000 -0.572 0.000 1.089 85 I HN 0.667 8.877 8.210 -0.000 0.000 0.468 86 Y N 2.053 122.320 120.300 -0.054 0.000 2.457 86 Y HA 0.546 5.107 4.550 0.019 0.000 0.263 86 Y C 1.408 177.327 175.900 0.032 0.000 1.164 86 Y CA 0.092 58.162 58.100 -0.051 0.000 1.274 86 Y CB 0.353 38.723 38.460 -0.151 0.000 1.097 86 Y HN 0.402 8.682 8.280 -0.000 0.000 0.523 87 G N -0.078 108.814 108.800 0.154 0.000 2.315 87 G HA2 -0.121 3.856 3.960 0.029 0.000 0.296 87 G HA3 -0.121 3.856 3.960 0.029 0.000 0.296 87 G C -0.006 174.963 174.900 0.115 0.000 1.289 87 G CA -0.763 44.404 45.100 0.113 0.000 0.996 87 G HN 0.038 8.328 8.290 -0.000 0.000 0.487 88 R N 0.343 120.887 120.500 0.072 0.000 2.105 88 R HA 0.001 4.358 4.340 0.029 0.000 0.239 88 R C 1.176 177.543 176.300 0.111 0.000 1.135 88 R CA 2.090 58.221 56.100 0.051 0.000 0.967 88 R CB -0.257 30.053 30.300 0.017 0.000 0.861 88 R HN 0.673 8.943 8.270 -0.000 0.000 0.442 89 K N -0.463 120.031 120.400 0.157 0.000 2.512 89 K HA 0.400 4.737 4.320 0.029 0.000 0.263 89 K C -1.064 175.726 176.600 0.317 0.000 0.966 89 K CA -0.975 55.426 56.287 0.190 0.000 0.851 89 K CB 1.906 34.453 32.500 0.079 0.000 1.395 89 K HN -0.036 8.214 8.250 -0.000 0.000 0.440 90 F N -1.463 118.544 119.950 0.095 0.000 2.643 90 F HA 0.501 5.041 4.527 0.021 0.000 0.314 90 F C -1.173 174.643 175.800 0.027 0.000 1.096 90 F CA -1.240 56.799 58.000 0.065 0.000 0.953 90 F CB 1.232 40.295 39.000 0.105 0.000 1.345 90 F HN 0.338 8.638 8.300 -0.000 0.000 0.468 91 D N 1.251 121.689 120.400 0.062 0.000 2.382 91 D HA 0.089 4.746 4.640 0.029 0.000 0.240 91 D C -0.638 175.578 176.300 -0.140 0.000 1.146 91 D CA 0.260 54.238 54.000 -0.036 0.000 0.897 91 D CB 0.531 41.342 40.800 0.018 0.000 1.197 91 D HN 0.427 8.797 8.370 -0.000 0.000 0.432 92 D N 1.487 121.808 120.400 -0.131 0.000 2.412 92 D HA -0.063 4.595 4.640 0.029 0.000 0.257 92 D C 1.147 177.334 176.300 -0.187 0.000 1.217 92 D CA 0.295 54.169 54.000 -0.210 0.000 0.897 92 D CB 0.917 41.645 40.800 -0.120 0.000 1.132 92 D HN 0.463 8.833 8.370 -0.000 0.000 0.493 93 E N 2.655 122.740 120.200 -0.191 0.000 2.015 93 E HA -0.196 4.172 4.350 0.029 0.000 0.191 93 E C 0.164 176.676 176.600 -0.146 0.000 0.991 93 E CA 1.020 57.357 56.400 -0.105 0.000 0.802 93 E CB 0.336 30.013 29.700 -0.037 0.000 0.759 93 E HN 0.658 9.018 8.360 -0.000 0.000 0.447 94 N N -2.981 115.553 118.700 -0.276 0.000 3.116 94 N HA 0.129 4.886 4.740 0.029 0.000 0.244 94 N C -1.362 173.867 175.510 -0.469 0.000 1.485 94 N CA -0.669 52.242 53.050 -0.232 0.000 0.884 94 N CB 0.074 38.534 38.487 -0.045 0.000 1.415 94 N HN -0.042 8.338 8.380 -0.000 0.000 0.524 95 F N -0.273 119.697 119.950 0.033 0.000 2.881 95 F HA 0.409 4.959 4.527 0.039 0.000 0.343 95 F C 1.411 177.227 175.800 0.027 0.000 1.233 95 F CA -0.409 57.614 58.000 0.038 0.000 1.262 95 F CB 0.579 39.607 39.000 0.047 0.000 0.980 95 F HN 0.464 8.764 8.300 -0.000 0.000 0.506 96 Q N 0.227 120.090 119.800 0.105 0.000 2.172 96 Q HA 0.043 4.401 4.340 0.029 0.000 0.200 96 Q C 0.410 176.436 176.000 0.044 0.000 0.964 96 Q CA 0.844 56.690 55.803 0.071 0.000 0.855 96 Q CB 0.360 29.121 28.738 0.038 0.000 0.918 96 Q HN 0.424 8.694 8.270 -0.000 0.000 0.444 97 L N 1.139 122.370 121.223 0.014 0.000 2.334 97 L HA 0.327 4.684 4.340 0.029 0.000 0.277 97 L C 0.075 176.922 176.870 -0.038 0.000 1.075 97 L CA -0.469 54.353 54.840 -0.030 0.000 0.804 97 L CB 1.150 43.160 42.059 -0.081 0.000 1.174 97 L HN -0.006 8.224 8.230 -0.000 0.000 0.438 98 R N 0.139 120.612 120.500 -0.046 0.000 2.720 98 R HA 0.371 4.729 4.340 0.029 0.000 0.272 98 R C -0.917 175.321 176.300 -0.103 0.000 0.991 98 R CA -1.067 55.027 56.100 -0.011 0.000 1.010 98 R CB 0.990 31.314 30.300 0.041 0.000 1.141 98 R HN 0.465 8.735 8.270 -0.000 0.000 0.494 99 H N 1.410 120.463 119.070 -0.028 0.000 3.092 99 H HA 0.054 4.633 4.556 0.039 0.000 0.263 99 H C 0.241 175.526 175.328 -0.072 0.000 1.611 99 H CA 0.067 56.072 56.048 -0.073 0.000 1.457 99 H CB 0.101 29.805 29.762 -0.097 0.000 1.731 99 H HN 0.527 8.807 8.280 -0.000 0.000 0.532 100 E N 1.613 121.818 120.200 0.008 0.000 2.442 100 E HA 0.165 4.532 4.350 0.029 0.000 0.195 100 E C 0.949 177.568 176.600 0.031 0.000 1.030 100 E CA 0.366 56.775 56.400 0.016 0.000 0.869 100 E CB 0.688 30.388 29.700 -0.000 0.000 0.857 100 E HN 0.798 9.158 8.360 -0.000 0.000 0.505 101 G N 0.904 109.723 108.800 0.031 0.000 2.345 101 G HA2 0.000 3.978 3.960 0.029 0.000 0.285 101 G HA3 0.000 3.978 3.960 0.029 0.000 0.285 101 G C -1.563 173.388 174.900 0.084 0.000 1.297 101 G CA -1.088 44.056 45.100 0.074 0.000 0.875 101 G HN 0.074 8.364 8.290 -0.000 0.000 0.506 102 F N 1.869 121.824 119.950 0.008 0.000 2.623 102 F HA 0.368 4.911 4.527 0.027 0.000 0.383 102 F C 1.568 177.355 175.800 -0.021 0.000 1.077 102 F CA 2.307 60.310 58.000 0.005 0.000 1.268 102 F CB 0.697 39.704 39.000 0.011 0.000 1.053 102 F HN 1.981 10.281 8.300 -0.000 0.000 0.571 103 G N 3.325 111.818 108.800 -0.512 0.000 2.175 103 G HA2 -0.229 3.749 3.960 0.029 0.000 0.244 103 G HA3 -0.229 3.749 3.960 0.029 0.000 0.244 103 G C -0.067 174.693 174.900 -0.234 0.000 0.982 103 G CA -0.125 44.789 45.100 -0.310 0.000 0.641 103 G HN 0.781 9.071 8.290 -0.000 0.000 0.527 104 V N 1.703 121.484 119.914 -0.222 0.000 2.617 104 V HA 0.277 4.414 4.120 0.029 0.000 0.304 104 V C 1.125 176.985 176.094 -0.391 0.000 1.040 104 V CA 0.485 62.620 62.300 -0.274 0.000 1.149 104 V CB 1.298 32.991 31.823 -0.216 0.000 0.914 104 V HN 0.352 8.542 8.190 -0.000 0.000 0.487 105 L N 4.993 125.870 121.223 -0.575 0.000 2.282 105 L HA 0.593 4.951 4.340 0.029 0.000 0.288 105 L C 0.136 176.373 176.870 -1.056 0.000 1.033 105 L CA 0.341 54.679 54.840 -0.837 0.000 0.807 105 L CB 1.701 43.048 42.059 -1.186 0.000 1.209 105 L HN 0.763 8.993 8.230 -0.000 0.000 0.423 106 S N 3.718 118.891 115.700 -0.878 0.000 2.579 106 S HA 0.609 5.097 4.470 0.029 0.000 0.272 106 S C -0.742 173.757 174.600 -0.168 0.000 1.141 106 S CA -0.834 57.022 58.200 -0.573 0.000 0.843 106 S CB 1.556 64.307 63.200 -0.748 0.000 1.122 106 S HN 0.390 8.700 8.310 -0.000 0.000 0.468 107 M N 3.259 123.020 119.600 0.269 0.000 2.162 107 M HA 0.397 4.895 4.480 0.029 0.000 0.356 107 M C 0.567 177.180 176.300 0.522 0.000 1.303 107 M CA -0.356 55.170 55.300 0.376 0.000 1.116 107 M CB 0.191 32.937 32.600 0.242 0.000 1.632 107 M HN 0.793 9.083 8.290 -0.000 0.000 0.469 108 A N 4.857 127.997 122.820 0.533 0.000 2.386 108 A HA 0.542 4.879 4.320 0.029 0.000 0.248 108 A C 0.243 178.065 177.584 0.397 0.000 1.082 108 A CA -0.236 52.111 52.037 0.517 0.000 0.789 108 A CB 0.081 19.290 19.000 0.349 0.000 1.025 108 A HN 0.974 9.124 8.150 -0.000 0.000 0.490 109 N N -1.983 116.942 118.700 0.375 0.000 3.106 109 N HA 0.398 5.155 4.740 0.029 0.000 0.253 109 N C -0.616 174.986 175.510 0.154 0.000 1.506 109 N CA -0.043 53.130 53.050 0.205 0.000 0.876 109 N CB 0.832 39.405 38.487 0.143 0.000 1.452 109 N HN 0.489 8.869 8.380 -0.000 0.000 0.542 110 S N -1.859 113.891 115.700 0.085 0.000 2.624 110 S HA 0.673 5.160 4.470 0.029 0.000 0.246 110 S C 0.583 175.205 174.600 0.037 0.000 1.072 110 S CA 0.025 58.261 58.200 0.061 0.000 1.045 110 S CB -1.127 62.098 63.200 0.043 0.000 0.851 110 S HN 1.478 9.788 8.310 -0.000 0.000 0.480 111 G N 1.287 110.103 108.800 0.027 0.000 2.343 111 G HA2 0.170 4.147 3.960 0.029 0.000 0.465 111 G HA3 0.170 4.147 3.960 0.029 0.000 0.465 111 G C -3.506 171.400 174.900 0.009 0.000 1.282 111 G CA -1.078 44.026 45.100 0.007 0.000 0.996 111 G HN 0.176 8.466 8.290 -0.000 0.000 0.521 112 P HA 0.201 4.621 4.420 -0.000 0.000 0.265 112 P C 0.099 177.414 177.300 0.024 0.000 1.193 112 P CA 0.490 63.614 63.100 0.039 0.000 0.765 112 P CB 0.173 31.893 31.700 0.034 0.000 0.823 113 N N 0.407 119.117 118.700 0.016 0.000 2.738 113 N HA -0.134 4.624 4.740 0.029 0.000 0.249 113 N C -0.090 175.392 175.510 -0.047 0.000 1.047 113 N CA 1.551 54.584 53.050 -0.029 0.000 0.707 113 N CB -1.970 36.519 38.487 0.003 0.000 0.937 113 N HN 0.591 8.971 8.380 -0.000 0.000 0.545 114 T N -4.089 110.426 114.554 -0.064 0.000 3.339 114 T HA 0.146 4.514 4.350 0.029 0.000 0.292 114 T C 0.203 174.856 174.700 -0.077 0.000 1.012 114 T CA -0.627 61.448 62.100 -0.042 0.000 0.937 114 T CB 0.376 69.245 68.868 0.002 0.000 1.164 114 T HN 0.057 8.297 8.240 -0.000 0.000 0.509 115 N N 1.400 119.946 118.700 -0.257 0.000 2.492 115 N HA 0.387 5.144 4.740 0.029 0.000 0.262 115 N C 0.722 176.174 175.510 -0.097 0.000 1.202 115 N CA 0.565 53.402 53.050 -0.355 0.000 0.926 115 N CB 1.573 39.408 38.487 -1.085 0.000 1.078 115 N HN 0.581 8.961 8.380 -0.000 0.000 0.454 116 G N 0.265 109.145 108.800 0.133 0.000 2.890 116 G HA2 0.085 4.062 3.960 0.029 0.000 0.199 116 G HA3 0.085 4.062 3.960 0.029 0.000 0.199 116 G C 0.609 175.730 174.900 0.368 0.000 1.729 116 G CA 0.096 45.348 45.100 0.254 0.000 0.767 116 G HN 0.526 8.816 8.290 -0.000 0.000 0.804 117 S N -0.904 114.976 115.700 0.301 0.000 2.554 117 S HA 0.268 4.756 4.470 0.029 0.000 0.227 117 S C 0.759 175.737 174.600 0.630 0.000 1.050 117 S CA -0.108 58.379 58.200 0.477 0.000 0.927 117 S CB 0.130 63.581 63.200 0.418 0.000 0.859 117 S HN 0.390 8.700 8.310 -0.000 0.000 0.494 118 Q N 1.329 121.362 119.800 0.389 0.000 2.364 118 Q HA 0.487 4.844 4.340 0.029 0.000 0.267 118 Q C -0.837 175.421 176.000 0.429 0.000 0.999 118 Q CA 0.029 56.020 55.803 0.313 0.000 0.886 118 Q CB 0.502 29.348 28.738 0.181 0.000 1.243 118 Q HN 0.657 8.927 8.270 -0.000 0.000 0.415 119 F N 0.114 120.239 119.950 0.292 0.000 2.664 119 F HA 0.778 5.338 4.527 0.054 0.000 0.317 119 F C -1.378 174.575 175.800 0.256 0.000 1.108 119 F CA -1.652 56.524 58.000 0.293 0.000 0.957 119 F CB 1.078 40.319 39.000 0.401 0.000 1.365 119 F HN 0.408 8.708 8.300 -0.000 0.000 0.475 120 F N -0.169 119.902 119.950 0.200 0.000 2.613 120 F HA 0.857 5.413 4.527 0.048 0.000 0.314 120 F C -1.798 174.072 175.800 0.117 0.000 1.075 120 F CA -1.911 56.105 58.000 0.026 0.000 0.945 120 F CB 1.571 40.472 39.000 -0.164 0.000 1.310 120 F HN 0.467 8.767 8.300 -0.000 0.000 0.467 121 I N 2.525 123.218 120.570 0.206 0.000 2.382 121 I HA 0.338 4.525 4.170 0.029 0.000 0.286 121 I C -0.713 175.370 176.117 -0.057 0.000 1.002 121 I CA -0.630 60.670 61.300 0.001 0.000 1.135 121 I CB 1.410 39.432 38.000 0.037 0.000 1.288 121 I HN 0.695 8.905 8.210 -0.000 0.000 0.448 122 c N 3.617 122.159 118.600 -0.098 0.000 2.539 122 c HA 0.272 4.860 4.570 0.029 0.000 0.392 122 c C 1.704 175.588 174.090 -0.342 0.000 1.269 122 c CA -0.136 56.113 56.329 -0.134 0.000 2.250 122 c CB 0.683 43.187 42.510 -0.010 0.000 2.584 122 c HN 0.876 9.106 8.230 -0.000 0.000 0.589 123 T N -1.181 113.220 114.554 -0.255 0.000 3.129 123 T HA 0.244 4.611 4.350 0.029 0.000 0.267 123 T C 0.198 174.971 174.700 0.123 0.000 1.018 123 T CA -0.095 61.812 62.100 -0.320 0.000 0.903 123 T CB 0.101 68.915 68.868 -0.089 0.000 1.067 123 T HN 0.705 8.945 8.240 -0.000 0.000 0.549 124 T N 0.493 115.110 114.554 0.106 0.000 2.762 124 T HA 0.392 4.759 4.350 0.029 0.000 0.301 124 T C -1.728 173.033 174.700 0.102 0.000 1.299 124 T CA -0.861 61.349 62.100 0.184 0.000 1.005 124 T CB 1.897 70.921 68.868 0.260 0.000 1.377 124 T HN 0.141 8.381 8.240 -0.000 0.000 0.504 125 K N 1.862 122.322 120.400 0.101 0.000 2.110 125 K HA 0.261 4.599 4.320 0.029 0.000 0.260 125 K C -0.253 176.237 176.600 -0.184 0.000 1.126 125 K CA -0.330 55.969 56.287 0.019 0.000 1.005 125 K CB -0.854 31.688 32.500 0.069 0.000 1.336 125 K HN 0.546 8.796 8.250 -0.000 0.000 0.369 126 c N 4.497 122.871 118.600 -0.377 0.000 3.093 126 c HA 0.032 4.620 4.570 0.029 0.000 0.515 126 c C 1.335 174.758 174.090 -1.112 0.000 1.253 126 c CA -0.762 54.874 56.329 -1.156 0.000 1.476 126 c CB -1.855 40.290 42.510 -0.609 0.000 1.873 126 c HN 0.827 9.057 8.230 -0.000 0.000 0.632 127 D N 0.536 120.556 120.400 -0.633 0.000 2.264 127 D HA -0.208 4.449 4.640 0.029 0.000 0.208 127 D C 1.557 177.791 176.300 -0.109 0.000 0.966 127 D CA 0.710 54.591 54.000 -0.199 0.000 0.864 127 D CB -0.468 40.342 40.800 0.016 0.000 0.933 127 D HN 0.775 9.145 8.370 -0.000 0.000 0.499 128 W N 0.705 122.023 121.300 0.030 0.000 2.538 128 W HA 0.142 4.824 4.660 0.038 0.000 0.254 128 W C 1.351 177.876 176.519 0.010 0.000 1.249 128 W CA -0.046 57.307 57.345 0.012 0.000 1.253 128 W CB -0.759 28.695 29.460 -0.009 0.000 1.130 128 W HN -0.092 8.088 8.180 -0.000 0.000 0.618 129 L N 0.885 121.906 121.223 -0.338 0.000 2.567 129 L HA 0.090 4.447 4.340 0.029 0.000 0.225 129 L C 0.359 177.207 176.870 -0.037 0.000 1.119 129 L CA -0.030 54.678 54.840 -0.219 0.000 0.871 129 L CB -0.772 40.931 42.059 -0.595 0.000 1.036 129 L HN -0.225 8.005 8.230 -0.000 0.000 0.459 130 D N 1.210 121.645 120.400 0.057 0.000 2.493 130 D HA 0.193 4.851 4.640 0.029 0.000 0.240 130 D C 1.301 177.682 176.300 0.135 0.000 1.142 130 D CA 1.376 55.528 54.000 0.253 0.000 0.872 130 D CB 0.985 41.897 40.800 0.186 0.000 1.173 130 D HN 0.275 8.645 8.370 -0.000 0.000 0.467 131 G N 2.154 111.037 108.800 0.138 0.000 2.184 131 G HA2 -0.376 3.602 3.960 0.029 0.000 0.264 131 G HA3 -0.376 3.602 3.960 0.029 0.000 0.264 131 G C 1.065 175.729 174.900 -0.393 0.000 0.975 131 G CA 0.678 45.583 45.100 -0.324 0.000 0.642 131 G HN 0.537 8.827 8.290 -0.000 0.000 0.536 132 K N -1.079 119.330 120.400 0.015 0.000 2.403 132 K HA 0.223 4.560 4.320 0.029 0.000 0.199 132 K C 0.287 176.873 176.600 -0.023 0.000 1.199 132 K CA 0.287 56.535 56.287 -0.065 0.000 0.924 132 K CB 0.594 33.026 32.500 -0.113 0.000 1.137 132 K HN 0.548 8.798 8.250 -0.000 0.000 0.510 133 H N -0.208 119.166 119.070 0.505 0.000 2.600 133 H HA 0.265 4.837 4.556 0.027 0.000 0.357 133 H C -1.145 174.442 175.328 0.431 0.000 1.106 133 H CA -0.752 55.595 56.048 0.498 0.000 1.193 133 H CB 2.032 32.164 29.762 0.618 0.000 1.594 133 H HN -0.238 8.042 8.280 -0.000 0.000 0.526 134 V N 4.339 124.418 119.914 0.274 0.000 2.439 134 V HA 0.038 4.176 4.120 0.029 0.000 0.271 134 V C 0.124 176.275 176.094 0.095 0.000 1.040 134 V CA -0.352 61.956 62.300 0.013 0.000 1.002 134 V CB 0.435 32.155 31.823 -0.171 0.000 1.000 134 V HN 0.501 8.691 8.190 -0.000 0.000 0.477 135 V N 7.045 126.924 119.914 -0.058 0.000 2.614 135 V HA 0.230 4.367 4.120 0.029 0.000 0.291 135 V C 0.543 176.601 176.094 -0.060 0.000 1.049 135 V CA 0.263 62.426 62.300 -0.228 0.000 1.038 135 V CB 0.743 32.313 31.823 -0.422 0.000 0.980 135 V HN 0.946 9.136 8.190 -0.000 0.000 0.481 136 F N 1.427 121.232 119.950 -0.241 0.000 2.974 136 F HA 0.793 5.298 4.527 -0.037 0.000 0.357 136 F C 0.413 176.081 175.800 -0.221 0.000 1.114 136 F CA 0.109 57.993 58.000 -0.193 0.000 1.099 136 F CB 0.148 39.059 39.000 -0.147 0.000 1.205 136 F HN 0.645 8.945 8.300 -0.000 0.000 0.535 137 G N 1.216 109.624 108.800 -0.653 0.000 2.427 137 G HA2 0.575 4.552 3.960 0.029 0.000 0.306 137 G HA3 0.575 4.552 3.960 0.029 0.000 0.306 137 G C -1.968 172.653 174.900 -0.465 0.000 1.280 137 G CA -0.702 44.099 45.100 -0.497 0.000 0.837 137 G HN 0.522 8.812 8.290 -0.000 0.000 0.482 138 R N -1.306 118.990 120.500 -0.339 0.000 2.663 138 R HA 0.631 4.988 4.340 0.029 0.000 0.267 138 R C -1.533 174.660 176.300 -0.178 0.000 1.038 138 R CA -0.808 55.142 56.100 -0.250 0.000 0.886 138 R CB 1.421 31.626 30.300 -0.159 0.000 1.249 138 R HN 0.526 8.796 8.270 -0.000 0.000 0.463 139 V N 3.164 123.003 119.914 -0.125 0.000 2.521 139 V HA 0.039 4.177 4.120 0.029 0.000 0.286 139 V C 1.314 177.408 176.094 0.001 0.000 1.034 139 V CA 0.295 62.568 62.300 -0.045 0.000 1.045 139 V CB 1.221 33.059 31.823 0.024 0.000 0.974 139 V HN 0.718 8.908 8.190 -0.000 0.000 0.480 140 V N 0.251 120.163 119.914 -0.003 0.000 3.635 140 V HA 0.467 4.604 4.120 0.029 0.000 0.266 140 V C 0.238 176.342 176.094 0.017 0.000 1.316 140 V CA 0.459 62.761 62.300 0.005 0.000 1.060 140 V CB 0.638 32.455 31.823 -0.011 0.000 0.820 140 V HN 0.779 8.969 8.190 -0.000 0.000 0.447 141 D N -1.026 119.390 120.400 0.027 0.000 2.655 141 D HA 0.578 5.235 4.640 0.029 0.000 0.229 141 D C 0.481 176.811 176.300 0.050 0.000 1.229 141 D CA 0.612 54.630 54.000 0.029 0.000 0.807 141 D CB 1.781 42.590 40.800 0.016 0.000 1.514 141 D HN 0.600 8.970 8.370 -0.000 0.000 0.444 142 G N 1.721 110.549 108.800 0.048 0.000 2.149 142 G HA2 -0.314 3.664 3.960 0.029 0.000 0.235 142 G HA3 -0.314 3.664 3.960 0.029 0.000 0.235 142 G C 0.801 175.761 174.900 0.099 0.000 1.018 142 G CA 0.793 45.933 45.100 0.066 0.000 0.728 142 G HN 0.460 8.750 8.290 -0.000 0.000 0.508 143 Q N 0.675 120.538 119.800 0.106 0.000 2.135 143 Q HA -0.111 4.247 4.340 0.029 0.000 0.204 143 Q C 2.568 178.640 176.000 0.120 0.000 0.981 143 Q CA 1.973 57.885 55.803 0.182 0.000 0.856 143 Q CB -0.233 28.511 28.738 0.011 0.000 0.902 143 Q HN 0.840 9.110 8.270 -0.000 0.000 0.425 144 N N -0.134 118.590 118.700 0.039 0.000 2.223 144 N HA -0.135 4.623 4.740 0.029 0.000 0.185 144 N C 1.497 177.038 175.510 0.052 0.000 1.016 144 N CA 1.627 54.693 53.050 0.027 0.000 0.863 144 N CB -0.497 37.994 38.487 0.006 0.000 0.983 144 N HN 0.177 8.557 8.380 -0.000 0.000 0.429 145 V N 1.055 121.007 119.914 0.063 0.000 2.379 145 V HA -0.131 4.006 4.120 0.029 0.000 0.245 145 V C 2.753 178.869 176.094 0.036 0.000 1.044 145 V CA 0.990 63.320 62.300 0.051 0.000 1.036 145 V CB -0.459 31.404 31.823 0.067 0.000 0.664 145 V HN 0.106 8.296 8.190 -0.000 0.000 0.453 146 V N 0.082 120.041 119.914 0.074 0.000 2.332 146 V HA -0.315 3.823 4.120 0.029 0.000 0.248 146 V C 2.425 178.560 176.094 0.069 0.000 1.055 146 V CA 2.195 64.521 62.300 0.043 0.000 1.038 146 V CB -0.796 31.091 31.823 0.107 0.000 0.651 146 V HN 0.533 8.723 8.190 -0.000 0.000 0.450 147 K N -0.100 120.391 120.400 0.152 0.000 2.097 147 K HA -0.143 4.195 4.320 0.029 0.000 0.205 147 K C 2.224 178.855 176.600 0.053 0.000 1.050 147 K CA 1.152 57.514 56.287 0.125 0.000 0.938 147 K CB -0.218 32.348 32.500 0.110 0.000 0.718 147 K HN 0.396 8.646 8.250 -0.000 0.000 0.442 148 K N 0.550 120.970 120.400 0.032 0.000 2.152 148 K HA -0.106 4.232 4.320 0.029 0.000 0.206 148 K C 2.020 178.618 176.600 -0.004 0.000 1.048 148 K CA 1.376 57.670 56.287 0.013 0.000 0.933 148 K CB -0.095 32.411 32.500 0.010 0.000 0.721 148 K HN 0.180 8.430 8.250 -0.000 0.000 0.447 149 M N 0.566 120.148 119.600 -0.031 0.000 2.267 149 M HA -0.201 4.296 4.480 0.029 0.000 0.263 149 M C 1.596 177.878 176.300 -0.029 0.000 1.063 149 M CA 1.535 56.797 55.300 -0.063 0.000 1.090 149 M CB -0.405 32.104 32.600 -0.151 0.000 1.392 149 M HN 0.175 8.465 8.290 -0.000 0.000 0.422 150 E N 0.312 120.510 120.200 -0.003 0.000 2.209 150 E HA -0.162 4.206 4.350 0.029 0.000 0.196 150 E C 2.003 178.612 176.600 0.016 0.000 0.993 150 E CA 1.580 57.989 56.400 0.015 0.000 0.819 150 E CB -0.182 29.540 29.700 0.038 0.000 0.745 150 E HN 0.593 8.953 8.360 -0.000 0.000 0.477 151 S N 0.559 116.266 115.700 0.012 0.000 2.442 151 S HA -0.113 4.375 4.470 0.029 0.000 0.236 151 S C 1.941 176.549 174.600 0.012 0.000 1.007 151 S CA 1.161 59.369 58.200 0.013 0.000 0.965 151 S CB -0.213 62.994 63.200 0.011 0.000 0.773 151 S HN 0.234 8.544 8.310 -0.000 0.000 0.504 152 V N -2.252 117.667 119.914 0.009 0.000 3.276 152 V HA 0.640 4.777 4.120 0.029 0.000 0.319 152 V C 0.791 176.894 176.094 0.015 0.000 1.427 152 V CA -0.252 62.055 62.300 0.012 0.000 1.102 152 V CB -0.365 31.465 31.823 0.013 0.000 1.020 152 V HN 0.407 8.597 8.190 -0.000 0.000 0.456 153 G N 0.787 109.595 108.800 0.014 0.000 2.531 153 G HA2 0.703 4.680 3.960 0.029 0.000 0.313 153 G HA3 0.703 4.680 3.960 0.029 0.000 0.313 153 G C -0.406 174.509 174.900 0.026 0.000 1.238 153 G CA 0.149 45.260 45.100 0.019 0.000 0.994 153 G HN 1.049 9.339 8.290 -0.000 0.000 0.493 154 S N -1.865 113.854 115.700 0.032 0.000 2.588 154 S HA 0.380 4.867 4.470 0.029 0.000 0.269 154 S C 0.510 175.136 174.600 0.044 0.000 1.157 154 S CA -0.806 57.414 58.200 0.034 0.000 0.824 154 S CB 1.933 65.150 63.200 0.028 0.000 1.126 154 S HN 0.511 8.821 8.310 -0.000 0.000 0.464 155 K N 1.010 121.433 120.400 0.038 0.000 2.152 155 K HA -0.100 4.237 4.320 0.029 0.000 0.206 155 K C 2.195 178.821 176.600 0.043 0.000 1.048 155 K CA 1.765 58.076 56.287 0.041 0.000 0.933 155 K CB -0.374 32.138 32.500 0.020 0.000 0.721 155 K HN 0.750 9.000 8.250 -0.000 0.000 0.447 156 S N -0.739 114.982 115.700 0.034 0.000 2.489 156 S HA 0.026 4.514 4.470 0.029 0.000 0.228 156 S C 1.584 176.212 174.600 0.047 0.000 0.995 156 S CA 0.837 59.058 58.200 0.034 0.000 0.934 156 S CB 0.156 63.370 63.200 0.025 0.000 0.771 156 S HN 0.476 8.786 8.310 -0.000 0.000 0.522 157 G N 1.132 109.962 108.800 0.049 0.000 2.213 157 G HA2 -0.274 3.703 3.960 0.029 0.000 0.236 157 G HA3 -0.274 3.703 3.960 0.029 0.000 0.236 157 G C 0.015 174.934 174.900 0.032 0.000 0.991 157 G CA 0.129 45.254 45.100 0.042 0.000 0.629 157 G HN 0.748 9.038 8.290 -0.000 0.000 0.517 158 K N 1.179 121.600 120.400 0.035 0.000 2.451 158 K HA 0.394 4.732 4.320 0.029 0.000 0.280 158 K C 0.280 176.900 176.600 0.033 0.000 1.020 158 K CA -0.113 56.196 56.287 0.036 0.000 1.008 158 K CB 0.462 32.981 32.500 0.032 0.000 0.917 158 K HN 0.069 8.319 8.250 -0.000 0.000 0.478 159 V N 6.141 126.079 119.914 0.039 0.000 2.432 159 V HA 0.102 4.240 4.120 0.029 0.000 0.275 159 V C 0.855 176.969 176.094 0.034 0.000 1.043 159 V CA -0.336 61.987 62.300 0.037 0.000 0.925 159 V CB 1.379 33.232 31.823 0.051 0.000 0.985 159 V HN 0.857 9.047 8.190 -0.000 0.000 0.466 160 K N 2.451 122.868 120.400 0.028 0.000 2.262 160 K HA 0.201 4.538 4.320 0.029 0.000 0.200 160 K C 0.244 176.858 176.600 0.024 0.000 1.049 160 K CA 0.663 56.964 56.287 0.024 0.000 0.979 160 K CB 0.427 32.939 32.500 0.020 0.000 0.773 160 K HN 0.703 8.953 8.250 -0.000 0.000 0.474 161 E N 0.295 120.511 120.200 0.027 0.000 2.383 161 E HA 0.265 4.633 4.350 0.029 0.000 0.275 161 E C -2.839 173.783 176.600 0.035 0.000 0.918 161 E CA -2.515 53.902 56.400 0.027 0.000 0.764 161 E CB 2.076 31.790 29.700 0.023 0.000 1.252 161 E HN -0.204 8.156 8.360 -0.000 0.000 0.449 162 P HA 0.010 4.430 4.420 -0.000 0.000 0.264 162 P C -0.894 176.439 177.300 0.055 0.000 1.193 162 P CA -0.005 63.124 63.100 0.047 0.000 0.763 162 P CB 0.391 32.114 31.700 0.039 0.000 0.810 163 V N 5.838 125.800 119.914 0.081 0.000 2.293 163 V HA 0.286 4.424 4.120 0.029 0.000 0.275 163 V C 0.142 176.330 176.094 0.155 0.000 1.021 163 V CA -0.395 61.964 62.300 0.099 0.000 0.815 163 V CB 0.635 32.511 31.823 0.088 0.000 1.025 163 V HN 0.387 8.577 8.190 -0.000 0.000 0.448 164 I N 5.291 125.929 120.570 0.113 0.000 2.441 164 I HA 0.454 4.642 4.170 0.029 0.000 0.295 164 I C 0.187 176.360 176.117 0.093 0.000 0.994 164 I CA -0.803 60.548 61.300 0.087 0.000 1.144 164 I CB 2.210 40.234 38.000 0.040 0.000 1.314 164 I HN 0.433 8.643 8.210 -0.000 0.000 0.445 165 I N 5.133 125.729 120.570 0.043 0.000 2.293 165 I HA -0.016 4.171 4.170 0.029 0.000 0.299 165 I C 1.609 177.739 176.117 0.022 0.000 1.153 165 I CA 0.088 61.393 61.300 0.007 0.000 1.302 165 I CB 0.363 38.236 38.000 -0.211 0.000 1.460 165 I HN 0.703 8.913 8.210 -0.000 0.000 0.552 166 S N 5.472 121.223 115.700 0.085 0.000 2.428 166 S HA -0.031 4.457 4.470 0.029 0.000 0.230 166 S C 0.899 175.614 174.600 0.191 0.000 1.014 166 S CA 0.298 58.546 58.200 0.081 0.000 0.957 166 S CB 0.164 63.426 63.200 0.103 0.000 0.784 166 S HN 0.712 9.022 8.310 -0.000 0.000 0.499 167 R N -0.595 120.067 120.500 0.270 0.000 2.629 167 R HA 0.554 4.912 4.340 0.029 0.000 0.266 167 R C -1.985 174.474 176.300 0.265 0.000 1.051 167 R CA -0.275 56.035 56.100 0.351 0.000 0.895 167 R CB 1.589 32.108 30.300 0.366 0.000 1.246 167 R HN 0.509 8.779 8.270 -0.000 0.000 0.459 168 C N 0.699 120.019 119.300 0.033 0.000 3.239 168 C HA 1.051 5.528 4.460 0.029 0.000 0.317 168 C C 0.030 174.577 174.990 -0.740 0.000 1.310 168 C CA -0.008 58.760 59.018 -0.417 0.000 1.371 168 C CB 1.112 28.888 27.740 0.059 0.000 1.714 168 C HN 1.092 9.322 8.230 -0.000 0.000 0.473 169 G N 0.378 108.427 108.800 -1.252 0.000 2.364 169 G HA2 0.536 4.513 3.960 0.029 0.000 0.286 169 G HA3 0.536 4.513 3.960 0.029 0.000 0.286 169 G C -2.226 172.463 174.900 -0.352 0.000 1.241 169 G CA -0.226 44.517 45.100 -0.596 0.000 0.887 169 G HN 1.116 9.406 8.290 -0.000 0.000 0.484 170 E N -0.666 119.532 120.200 -0.004 0.000 2.227 170 E HA 0.691 5.059 4.350 0.029 0.000 0.268 170 E C -0.922 175.800 176.600 0.203 0.000 0.907 170 E CA -0.699 55.754 56.400 0.088 0.000 0.786 170 E CB 1.795 31.504 29.700 0.016 0.000 1.191 170 E HN 0.413 8.773 8.360 -0.000 0.000 0.411 171 L N 3.900 125.230 121.223 0.178 0.000 2.322 171 L HA 0.499 4.857 4.340 0.029 0.000 0.269 171 L C 0.435 177.340 176.870 0.059 0.000 1.012 171 L CA -0.965 53.947 54.840 0.119 0.000 0.815 171 L CB 1.371 43.489 42.059 0.098 0.000 1.295 171 L HN 0.592 8.822 8.230 -0.000 0.000 0.438 172 I N 0.000 120.590 120.570 0.033 0.000 2.984 172 I HA 0.000 4.188 4.170 0.029 0.000 0.288 172 I CA 0.000 61.310 61.300 0.017 0.000 1.566 172 I CB 0.000 38.004 38.000 0.007 0.000 1.214 172 I HN 0.000 8.210 8.210 -0.000 0.000 0.494