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 3nec_1_A DATA FIRST_RESID 2 DATA SEQUENCE SDWDPVVKEW LVDTGYCCAG GIANAEDGVV FAAAADDDDG WSKLYKDDHE DATA SEQUENCE EDTIGEDGNA CGKVSINEAS TIKAAVDDGS APNGVWIGGQ KYKVVRPEKG DATA SEQUENCE FEYNDCTFDI TXCARSKGGA HLIKTPNGSI VIALYDEEKE QDKGNSRTSA DATA SEQUENCE LAFAEYLHQS GY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 2 S C 0.000 174.521 174.600 -0.131 0.000 1.055 2 S CA 0.000 58.085 58.200 -0.191 0.000 1.107 2 S CB 0.000 63.233 63.200 0.056 0.000 0.593 3 D N 1.162 121.461 120.400 -0.168 0.000 2.500 3 D HA 0.482 5.135 4.640 0.022 0.000 0.219 3 D C 0.378 176.687 176.300 0.016 0.000 1.137 3 D CA -0.406 53.595 54.000 0.001 0.000 0.946 3 D CB 0.013 40.824 40.800 0.019 0.000 1.022 3 D HN 0.626 8.996 8.370 -0.000 0.000 0.518 4 W N 1.499 122.899 121.300 0.168 0.000 2.523 4 W HA 0.021 4.711 4.660 0.051 0.000 0.278 4 W C 1.694 178.300 176.519 0.146 0.000 1.236 4 W CA -0.169 57.279 57.345 0.172 0.000 1.306 4 W CB 0.336 29.932 29.460 0.226 0.000 1.101 4 W HN 0.293 8.473 8.180 -0.000 0.000 0.577 5 D N 0.257 120.883 120.400 0.376 0.000 2.123 5 D HA -0.178 4.475 4.640 0.022 0.000 0.196 5 D C -0.606 175.796 176.300 0.170 0.000 0.992 5 D CA 1.529 55.675 54.000 0.244 0.000 0.833 5 D CB -1.913 39.046 40.800 0.265 0.000 0.954 5 D HN 0.117 8.487 8.370 -0.000 0.000 0.455 6 P HA -0.055 4.365 4.420 -0.000 0.000 0.221 6 P C 1.688 179.066 177.300 0.130 0.000 1.150 6 P CA 0.528 63.694 63.100 0.110 0.000 0.800 6 P CB 0.187 31.939 31.700 0.088 0.000 0.787 7 V N -0.515 119.524 119.914 0.209 0.000 2.307 7 V HA -0.180 3.953 4.120 0.022 0.000 0.245 7 V C 2.450 178.691 176.094 0.246 0.000 1.045 7 V CA 1.617 64.110 62.300 0.322 0.000 1.024 7 V CB -1.202 30.882 31.823 0.436 0.000 0.651 7 V HN -0.043 8.147 8.190 -0.000 0.000 0.449 8 V N 0.015 120.037 119.914 0.180 0.000 2.287 8 V HA -0.340 3.793 4.120 0.022 0.000 0.248 8 V C 2.438 178.459 176.094 -0.122 0.000 1.053 8 V CA 2.462 64.713 62.300 -0.083 0.000 1.027 8 V CB -0.730 31.099 31.823 0.010 0.000 0.646 8 V HN 0.535 8.725 8.190 -0.000 0.000 0.447 9 K N 0.295 120.682 120.400 -0.021 0.000 2.032 9 K HA -0.253 4.080 4.320 0.022 0.000 0.209 9 K C 2.272 178.837 176.600 -0.059 0.000 1.048 9 K CA 2.065 58.331 56.287 -0.035 0.000 0.927 9 K CB -0.173 32.325 32.500 -0.003 0.000 0.712 9 K HN 0.799 9.049 8.250 -0.000 0.000 0.441 10 E N -1.159 119.017 120.200 -0.041 0.000 2.150 10 E HA -0.197 4.167 4.350 0.022 0.000 0.193 10 E C 1.760 178.235 176.600 -0.209 0.000 0.985 10 E CA 0.939 57.268 56.400 -0.119 0.000 0.814 10 E CB -0.373 29.252 29.700 -0.125 0.000 0.752 10 E HN 0.417 8.777 8.360 -0.000 0.000 0.466 11 W N 1.011 122.126 121.300 -0.308 0.000 2.494 11 W HA 0.202 4.880 4.660 0.031 0.000 0.286 11 W C 2.135 178.473 176.519 -0.303 0.000 1.218 11 W CA 0.467 57.583 57.345 -0.382 0.000 1.313 11 W CB 0.128 29.118 29.460 -0.784 0.000 1.105 11 W HN -0.014 8.166 8.180 -0.000 0.000 0.561 12 L N -1.737 119.420 121.223 -0.110 0.000 2.537 12 L HA 0.086 4.439 4.340 0.022 0.000 0.224 12 L C 1.593 178.452 176.870 -0.019 0.000 1.065 12 L CA 0.136 54.952 54.840 -0.041 0.000 0.860 12 L CB -0.350 41.659 42.059 -0.083 0.000 1.086 12 L HN -0.215 8.015 8.230 -0.000 0.000 0.482 13 V N -1.137 118.742 119.914 -0.058 0.000 2.690 13 V HA -0.013 4.120 4.120 0.022 0.000 0.240 13 V C 1.709 177.754 176.094 -0.083 0.000 1.078 13 V CA 0.888 63.155 62.300 -0.054 0.000 1.102 13 V CB -0.004 31.790 31.823 -0.048 0.000 0.800 13 V HN 0.203 8.393 8.190 -0.000 0.000 0.479 14 D N 1.254 121.597 120.400 -0.096 0.000 2.178 14 D HA -0.142 4.511 4.640 0.022 0.000 0.201 14 D C 2.299 178.508 176.300 -0.153 0.000 0.980 14 D CA 2.032 55.964 54.000 -0.115 0.000 0.842 14 D CB -0.322 40.406 40.800 -0.120 0.000 0.948 14 D HN 0.602 8.972 8.370 -0.000 0.000 0.472 15 T N -3.125 111.335 114.554 -0.157 0.000 3.035 15 T HA 0.148 4.511 4.350 0.022 0.000 0.268 15 T C 1.776 176.177 174.700 -0.497 0.000 1.109 15 T CA 1.121 63.096 62.100 -0.209 0.000 1.119 15 T CB 0.056 68.907 68.868 -0.027 0.000 0.900 15 T HN 0.237 8.477 8.240 -0.000 0.000 0.503 16 G N 0.305 108.884 108.800 -0.369 0.000 2.175 16 G HA2 -0.279 3.694 3.960 0.022 0.000 0.244 16 G HA3 -0.279 3.694 3.960 0.022 0.000 0.244 16 G C 0.487 175.158 174.900 -0.381 0.000 0.982 16 G CA 0.238 45.106 45.100 -0.386 0.000 0.641 16 G HN 0.582 8.872 8.290 -0.000 0.000 0.527 17 Y N -0.063 120.235 120.300 -0.004 0.000 2.517 17 Y HA 0.424 4.987 4.550 0.020 0.000 0.281 17 Y C 1.807 177.735 175.900 0.047 0.000 1.125 17 Y CA -0.082 58.023 58.100 0.008 0.000 1.283 17 Y CB 0.131 38.587 38.460 -0.008 0.000 1.042 17 Y HN 0.363 8.643 8.280 -0.000 0.000 0.547 18 C N -0.877 118.514 119.300 0.152 0.000 2.634 18 C HA 0.318 4.791 4.460 0.022 0.000 0.313 18 C C 1.662 176.694 174.990 0.070 0.000 1.198 18 C CA -1.469 57.635 59.018 0.143 0.000 1.605 18 C CB 0.703 28.522 27.740 0.131 0.000 2.196 18 C HN 0.622 8.852 8.230 -0.000 0.000 0.486 19 C N 0.339 119.680 119.300 0.068 0.000 2.563 19 C HA 0.590 5.063 4.460 0.022 0.000 0.268 19 C C 0.845 175.840 174.990 0.008 0.000 1.365 19 C CA 0.444 59.480 59.018 0.029 0.000 1.754 19 C CB -1.733 26.024 27.740 0.028 0.000 1.932 19 C HN 1.149 9.379 8.230 -0.000 0.000 0.536 20 A N -0.813 122.011 122.820 0.007 0.000 2.586 20 A HA 0.812 5.145 4.320 0.022 0.000 0.291 20 A C -0.484 177.082 177.584 -0.031 0.000 1.062 20 A CA 0.285 52.309 52.037 -0.022 0.000 0.666 20 A CB 0.367 19.352 19.000 -0.024 0.000 1.281 20 A HN 1.513 9.663 8.150 -0.000 0.000 0.421 21 G N -1.505 107.253 108.800 -0.070 0.000 2.559 21 G HA2 0.920 4.893 3.960 0.022 0.000 0.291 21 G HA3 0.920 4.893 3.960 0.022 0.000 0.291 21 G C -0.395 174.419 174.900 -0.143 0.000 1.424 21 G CA 0.287 45.342 45.100 -0.074 0.000 0.786 21 G HN 2.190 10.480 8.290 -0.000 0.000 0.485 22 G N -1.504 107.213 108.800 -0.138 0.000 2.488 22 G HA2 0.642 4.615 3.960 0.022 0.000 0.301 22 G HA3 0.642 4.615 3.960 0.022 0.000 0.301 22 G C -1.867 172.875 174.900 -0.264 0.000 1.339 22 G CA -0.599 44.344 45.100 -0.262 0.000 0.803 22 G HN 0.920 9.210 8.290 -0.000 0.000 0.482 23 I N 0.052 120.299 120.570 -0.538 0.000 2.619 23 I HA 0.690 4.873 4.170 0.022 0.000 0.292 23 I C 0.171 175.739 176.117 -0.915 0.000 1.100 23 I CA -0.972 59.903 61.300 -0.708 0.000 1.043 23 I CB 2.250 39.630 38.000 -1.033 0.000 1.239 23 I HN 0.804 9.014 8.210 -0.000 0.000 0.420 24 A N 3.666 126.214 122.820 -0.453 0.000 2.384 24 A HA 0.661 4.994 4.320 0.022 0.000 0.312 24 A C -0.838 176.831 177.584 0.141 0.000 1.113 24 A CA -0.657 51.293 52.037 -0.145 0.000 0.779 24 A CB 1.452 20.422 19.000 -0.050 0.000 1.307 24 A HN 0.689 8.839 8.150 -0.000 0.000 0.436 25 N N 0.742 119.612 118.700 0.283 0.000 2.458 25 N HA 0.352 5.105 4.740 0.022 0.000 0.270 25 N C 0.920 176.492 175.510 0.103 0.000 1.102 25 N CA 0.389 53.561 53.050 0.203 0.000 0.967 25 N CB 1.470 40.039 38.487 0.138 0.000 1.078 25 N HN 0.623 9.003 8.380 -0.000 0.000 0.471 26 A N 3.971 126.835 122.820 0.073 0.000 2.015 26 A HA -0.102 4.231 4.320 0.022 0.000 0.219 26 A C 1.686 179.294 177.584 0.040 0.000 1.163 26 A CA 1.155 53.220 52.037 0.047 0.000 0.646 26 A CB -0.419 18.603 19.000 0.037 0.000 0.806 26 A HN 0.874 9.024 8.150 -0.000 0.000 0.448 27 E N -0.093 120.130 120.200 0.038 0.000 2.160 27 E HA -0.212 4.151 4.350 0.022 0.000 0.195 27 E C 0.801 177.422 176.600 0.035 0.000 0.991 27 E CA 1.364 57.782 56.400 0.029 0.000 0.810 27 E CB -0.100 29.613 29.700 0.022 0.000 0.742 27 E HN 0.913 9.273 8.360 -0.000 0.000 0.466 28 D N -2.927 117.502 120.400 0.048 0.000 2.516 28 D HA 0.113 4.766 4.640 0.022 0.000 0.241 28 D C 1.118 177.458 176.300 0.067 0.000 1.246 28 D CA 0.466 54.498 54.000 0.053 0.000 0.808 28 D CB 0.261 41.093 40.800 0.054 0.000 1.147 28 D HN 0.125 8.495 8.370 -0.000 0.000 0.527 29 G N 0.256 109.098 108.800 0.070 0.000 2.162 29 G HA2 -0.258 3.715 3.960 0.022 0.000 0.260 29 G HA3 -0.258 3.715 3.960 0.022 0.000 0.260 29 G C 0.129 175.090 174.900 0.101 0.000 0.976 29 G CA 0.342 45.487 45.100 0.075 0.000 0.655 29 G HN 0.436 8.726 8.290 -0.000 0.000 0.533 30 V N 1.545 121.532 119.914 0.122 0.000 2.455 30 V HA 0.388 4.521 4.120 0.022 0.000 0.273 30 V C 1.244 177.434 176.094 0.161 0.000 1.045 30 V CA -0.570 61.822 62.300 0.153 0.000 0.976 30 V CB 1.585 33.491 31.823 0.138 0.000 0.993 30 V HN 0.245 8.435 8.190 -0.000 0.000 0.475 31 V N 7.060 127.055 119.914 0.135 0.000 2.529 31 V HA 0.016 4.149 4.120 0.022 0.000 0.292 31 V C 0.809 176.994 176.094 0.153 0.000 1.028 31 V CA 0.589 62.893 62.300 0.006 0.000 1.074 31 V CB 0.141 31.945 31.823 -0.032 0.000 0.958 31 V HN 0.927 9.117 8.190 -0.000 0.000 0.481 32 F N 2.549 122.508 119.950 0.015 0.000 2.682 32 F HA 0.836 5.365 4.527 0.004 0.000 0.308 32 F C 0.453 176.357 175.800 0.173 0.000 1.093 32 F CA -0.065 58.023 58.000 0.147 0.000 1.244 32 F CB 0.242 39.231 39.000 -0.018 0.000 1.052 32 F HN 0.426 8.726 8.300 -0.000 0.000 0.573 33 A N 0.979 123.523 122.820 -0.460 0.000 2.547 33 A HA 0.894 5.227 4.320 0.022 0.000 0.297 33 A C -1.279 175.870 177.584 -0.725 0.000 1.056 33 A CA -0.208 51.618 52.037 -0.351 0.000 0.688 33 A CB 1.037 19.867 19.000 -0.283 0.000 1.282 33 A HN 0.911 9.061 8.150 -0.000 0.000 0.400 34 A N 0.215 122.599 122.820 -0.727 0.000 2.589 34 A HA 1.030 5.364 4.320 0.022 0.000 0.296 34 A C -0.562 176.798 177.584 -0.374 0.000 1.062 34 A CA 0.108 51.686 52.037 -0.765 0.000 0.686 34 A CB 1.190 19.340 19.000 -1.417 0.000 1.282 34 A HN 2.698 10.848 8.150 -0.000 0.000 0.404 35 A N -0.009 122.677 122.820 -0.224 0.000 2.606 35 A HA 1.070 5.403 4.320 0.022 0.000 0.293 35 A C -0.471 177.071 177.584 -0.070 0.000 1.082 35 A CA 0.048 52.030 52.037 -0.092 0.000 0.685 35 A CB 1.216 20.185 19.000 -0.051 0.000 1.284 35 A HN 2.726 10.876 8.150 -0.000 0.000 0.408 36 A N 0.168 122.971 122.820 -0.028 0.000 2.602 36 A HA 0.679 5.012 4.320 0.022 0.000 0.290 36 A C 0.013 177.592 177.584 -0.008 0.000 1.114 36 A CA 0.206 52.233 52.037 -0.017 0.000 0.683 36 A CB 0.694 19.691 19.000 -0.005 0.000 1.281 36 A HN 1.220 9.370 8.150 -0.000 0.000 0.416 37 D N -0.215 120.180 120.400 -0.008 0.000 2.350 37 D HA -0.103 4.550 4.640 0.022 0.000 0.216 37 D C 0.400 176.698 176.300 -0.003 0.000 0.968 37 D CA 1.527 55.520 54.000 -0.011 0.000 0.894 37 D CB 0.005 40.797 40.800 -0.013 0.000 0.909 37 D HN 0.513 8.883 8.370 -0.000 0.000 0.520 38 D N -0.945 119.459 120.400 0.006 0.000 2.501 38 D HA 0.019 4.672 4.640 0.022 0.000 0.224 38 D C -0.079 176.236 176.300 0.025 0.000 1.202 38 D CA -0.381 53.627 54.000 0.013 0.000 0.829 38 D CB -0.256 40.553 40.800 0.015 0.000 1.023 38 D HN -0.130 8.240 8.370 -0.000 0.000 0.499 39 D N 0.454 120.871 120.400 0.028 0.000 3.012 39 D HA -0.194 4.459 4.640 0.022 0.000 0.222 39 D C -0.559 175.785 176.300 0.073 0.000 1.167 39 D CA 1.154 55.182 54.000 0.047 0.000 0.854 39 D CB -1.065 39.761 40.800 0.043 0.000 1.107 39 D HN 0.437 8.807 8.370 -0.000 0.000 0.421 40 D N -0.588 119.854 120.400 0.070 0.000 2.795 40 D HA 0.367 5.020 4.640 0.022 0.000 0.335 40 D C 1.534 177.894 176.300 0.101 0.000 1.262 40 D CA 0.200 54.262 54.000 0.104 0.000 0.885 40 D CB -0.032 40.819 40.800 0.085 0.000 1.047 40 D HN 0.124 8.494 8.370 -0.000 0.000 0.500 41 G N -0.046 108.805 108.800 0.084 0.000 2.421 41 G HA2 -0.219 3.754 3.960 0.022 0.000 0.217 41 G HA3 -0.219 3.754 3.960 0.022 0.000 0.217 41 G C 1.282 176.169 174.900 -0.020 0.000 1.143 41 G CA 0.156 45.245 45.100 -0.019 0.000 0.784 41 G HN 0.400 8.690 8.290 -0.000 0.000 0.541 42 W N 1.374 122.712 121.300 0.062 0.000 2.388 42 W HA 0.030 4.703 4.660 0.023 0.000 0.294 42 W C 2.975 179.565 176.519 0.119 0.000 1.212 42 W CA 1.241 58.640 57.345 0.090 0.000 1.271 42 W CB -0.093 29.417 29.460 0.082 0.000 1.126 42 W HN 0.102 8.282 8.180 -0.000 0.000 0.535 43 S N 0.025 115.902 115.700 0.294 0.000 2.419 43 S HA -0.140 4.343 4.470 0.022 0.000 0.233 43 S C 1.718 176.395 174.600 0.128 0.000 1.016 43 S CA 1.093 59.408 58.200 0.191 0.000 0.974 43 S CB -0.214 63.064 63.200 0.130 0.000 0.786 43 S HN 0.185 8.495 8.310 -0.000 0.000 0.492 44 K N 0.615 121.072 120.400 0.095 0.000 2.305 44 K HA 0.218 4.551 4.320 0.022 0.000 0.199 44 K C 1.277 177.909 176.600 0.052 0.000 1.047 44 K CA 0.373 56.693 56.287 0.055 0.000 0.976 44 K CB -0.086 32.426 32.500 0.021 0.000 0.765 44 K HN 0.313 8.563 8.250 -0.000 0.000 0.474 45 L N -0.955 120.299 121.223 0.052 0.000 2.609 45 L HA 0.202 4.555 4.340 0.022 0.000 0.230 45 L C -0.176 176.804 176.870 0.184 0.000 1.087 45 L CA 0.279 55.132 54.840 0.022 0.000 0.874 45 L CB -0.017 41.931 42.059 -0.184 0.000 1.114 45 L HN 0.058 8.288 8.230 -0.000 0.000 0.488 46 Y N 0.394 120.773 120.300 0.132 0.000 2.479 46 Y HA 0.454 5.010 4.550 0.009 0.000 0.338 46 Y C -0.814 175.196 175.900 0.184 0.000 1.055 46 Y CA -1.203 57.018 58.100 0.202 0.000 1.023 46 Y CB 1.384 40.044 38.460 0.334 0.000 1.287 46 Y HN -0.107 8.172 8.280 -0.000 0.000 0.447 47 K N 4.453 124.443 120.400 -0.684 0.000 2.501 47 K HA 0.293 4.626 4.320 0.022 0.000 0.252 47 K C -1.522 174.606 176.600 -0.786 0.000 0.934 47 K CA -0.792 55.170 56.287 -0.542 0.000 0.797 47 K CB 1.594 33.923 32.500 -0.285 0.000 1.270 47 K HN 0.808 9.058 8.250 -0.000 0.000 0.431 48 D N 1.823 121.951 120.400 -0.454 0.000 2.390 48 D HA -0.033 4.620 4.640 0.022 0.000 0.236 48 D C -0.619 175.669 176.300 -0.019 0.000 1.189 48 D CA 0.568 54.482 54.000 -0.144 0.000 0.887 48 D CB 0.683 41.519 40.800 0.060 0.000 1.198 48 D HN 0.349 8.719 8.370 -0.000 0.000 0.444 49 D N 0.899 121.291 120.400 -0.014 0.000 2.583 49 D HA 0.090 4.743 4.640 0.022 0.000 0.232 49 D C -0.438 175.827 176.300 -0.059 0.000 1.128 49 D CA 0.961 54.907 54.000 -0.089 0.000 0.859 49 D CB 0.039 40.792 40.800 -0.078 0.000 1.169 49 D HN 0.462 8.832 8.370 -0.000 0.000 0.481 50 H N -1.711 117.240 119.070 -0.198 0.000 2.806 50 H HA 0.490 5.058 4.556 0.020 0.000 0.367 50 H C -0.696 174.466 175.328 -0.275 0.000 1.136 50 H CA -1.172 54.748 56.048 -0.214 0.000 1.178 50 H CB 1.069 30.697 29.762 -0.222 0.000 1.718 50 H HN 0.211 8.491 8.280 -0.000 0.000 0.540 51 E N 2.044 122.168 120.200 -0.126 0.000 2.338 51 E HA 0.172 4.535 4.350 0.022 0.000 0.272 51 E C -0.609 175.880 176.600 -0.186 0.000 1.029 51 E CA -0.465 55.834 56.400 -0.168 0.000 0.872 51 E CB 0.583 30.227 29.700 -0.094 0.000 1.015 51 E HN 0.596 8.956 8.360 -0.000 0.000 0.417 52 E N 2.813 122.867 120.200 -0.243 0.000 2.416 52 E HA 0.250 4.613 4.350 0.022 0.000 0.273 52 E C -1.225 175.332 176.600 -0.072 0.000 0.935 52 E CA -0.834 55.439 56.400 -0.211 0.000 0.784 52 E CB 1.123 30.492 29.700 -0.551 0.000 1.301 52 E HN 0.489 8.849 8.360 -0.000 0.000 0.454 53 D N 1.398 121.813 120.400 0.025 0.000 2.382 53 D HA 0.157 4.810 4.640 0.022 0.000 0.245 53 D C 0.073 176.414 176.300 0.069 0.000 1.120 53 D CA 0.299 54.327 54.000 0.046 0.000 0.890 53 D CB 0.721 41.562 40.800 0.068 0.000 1.201 53 D HN 0.332 8.702 8.370 -0.000 0.000 0.433 54 T N -0.967 113.612 114.554 0.042 0.000 2.928 54 T HA 0.618 4.981 4.350 0.022 0.000 0.284 54 T C 0.144 174.873 174.700 0.048 0.000 1.008 54 T CA -0.908 61.223 62.100 0.051 0.000 1.057 54 T CB 1.000 69.884 68.868 0.028 0.000 1.018 54 T HN 0.127 8.367 8.240 -0.000 0.000 0.493 55 I N 1.581 122.181 120.570 0.050 0.000 2.545 55 I HA 0.506 4.689 4.170 0.022 0.000 0.292 55 I C 0.984 177.117 176.117 0.028 0.000 1.040 55 I CA -0.666 60.657 61.300 0.039 0.000 1.068 55 I CB 1.287 39.313 38.000 0.043 0.000 1.251 55 I HN 1.001 9.211 8.210 -0.000 0.000 0.424 56 G N 3.591 112.403 108.800 0.020 0.000 2.563 56 G HA2 0.281 4.254 3.960 0.022 0.000 0.283 56 G HA3 0.281 4.254 3.960 0.022 0.000 0.283 56 G C 0.516 175.424 174.900 0.013 0.000 1.309 56 G CA -0.254 44.855 45.100 0.015 0.000 1.022 56 G HN 0.713 9.003 8.290 -0.000 0.000 0.501 57 E N -0.195 120.011 120.200 0.010 0.000 2.338 57 E HA -0.115 4.248 4.350 0.022 0.000 0.197 57 E C 1.162 177.765 176.600 0.006 0.000 1.007 57 E CA 1.057 57.462 56.400 0.008 0.000 0.849 57 E CB 0.162 29.866 29.700 0.007 0.000 0.774 57 E HN 0.609 8.969 8.360 -0.000 0.000 0.506 58 D N -0.786 119.618 120.400 0.006 0.000 2.328 58 D HA 0.037 4.690 4.640 0.022 0.000 0.221 58 D C 1.264 177.567 176.300 0.004 0.000 1.072 58 D CA 0.587 54.590 54.000 0.004 0.000 0.850 58 D CB 0.145 40.947 40.800 0.004 0.000 0.922 58 D HN 0.155 8.525 8.370 -0.000 0.000 0.516 59 G N 0.049 108.853 108.800 0.005 0.000 2.184 59 G HA2 -0.300 3.673 3.960 0.022 0.000 0.264 59 G HA3 -0.300 3.673 3.960 0.022 0.000 0.264 59 G C 0.070 174.975 174.900 0.009 0.000 0.975 59 G CA 0.017 45.120 45.100 0.005 0.000 0.642 59 G HN 0.426 8.716 8.290 -0.000 0.000 0.536 60 N N 0.861 119.567 118.700 0.010 0.000 2.524 60 N HA 0.591 5.344 4.740 0.022 0.000 0.283 60 N C 0.534 176.054 175.510 0.016 0.000 1.142 60 N CA 0.440 53.496 53.050 0.011 0.000 0.984 60 N CB 1.323 39.815 38.487 0.008 0.000 1.155 60 N HN 0.650 9.030 8.380 -0.000 0.000 0.467 61 A N 0.587 123.418 122.820 0.018 0.000 2.488 61 A HA 0.172 4.505 4.320 0.022 0.000 0.249 61 A C 1.154 178.747 177.584 0.016 0.000 1.083 61 A CA -0.318 51.733 52.037 0.022 0.000 0.768 61 A CB -0.363 18.651 19.000 0.023 0.000 1.017 61 A HN 0.919 9.069 8.150 -0.000 0.000 0.496 62 C N 0.538 119.848 119.300 0.017 0.000 3.642 62 C HA 0.711 5.184 4.460 0.022 0.000 0.305 62 C C 0.812 175.807 174.990 0.008 0.000 1.492 62 C CA 0.178 59.203 59.018 0.011 0.000 1.809 62 C CB -0.726 27.021 27.740 0.012 0.000 2.639 62 C HN 1.759 9.989 8.230 -0.000 0.000 0.672 63 G N 0.594 109.399 108.800 0.009 0.000 2.336 63 G HA2 0.446 4.419 3.960 0.022 0.000 0.286 63 G HA3 0.446 4.419 3.960 0.022 0.000 0.286 63 G C -2.266 172.633 174.900 -0.001 0.000 1.269 63 G CA -0.725 44.376 45.100 0.002 0.000 0.873 63 G HN 0.277 8.567 8.290 -0.000 0.000 0.494 64 K N -1.432 118.961 120.400 -0.012 0.000 2.480 64 K HA 0.798 5.131 4.320 0.022 0.000 0.258 64 K C -1.618 174.957 176.600 -0.042 0.000 0.990 64 K CA -0.952 55.319 56.287 -0.028 0.000 0.857 64 K CB 3.081 35.561 32.500 -0.033 0.000 1.384 64 K HN 0.794 9.044 8.250 -0.000 0.000 0.446 65 V N 0.186 120.055 119.914 -0.074 0.000 2.969 65 V HA 0.311 4.444 4.120 0.022 0.000 0.304 65 V C -1.289 174.710 176.094 -0.157 0.000 1.192 65 V CA -0.516 61.729 62.300 -0.093 0.000 0.962 65 V CB 2.229 34.009 31.823 -0.073 0.000 1.045 65 V HN 0.808 8.998 8.190 -0.000 0.000 0.428 66 S N 6.666 122.279 115.700 -0.146 0.000 2.481 66 S HA 0.494 4.977 4.470 0.022 0.000 0.276 66 S C -0.327 174.114 174.600 -0.264 0.000 1.247 66 S CA -0.554 57.529 58.200 -0.195 0.000 1.053 66 S CB -0.129 62.993 63.200 -0.130 0.000 0.925 66 S HN 0.507 8.817 8.310 -0.000 0.000 0.491 67 I N 5.794 126.089 120.570 -0.458 0.000 2.331 67 I HA 0.239 4.422 4.170 0.022 0.000 0.292 67 I C 0.626 176.486 176.117 -0.429 0.000 0.998 67 I CA -0.331 60.649 61.300 -0.533 0.000 1.267 67 I CB 1.037 38.427 38.000 -1.018 0.000 1.386 67 I HN 0.667 8.877 8.210 -0.000 0.000 0.476 68 N N 6.435 125.007 118.700 -0.214 0.000 2.457 68 N HA 0.119 4.872 4.740 0.022 0.000 0.250 68 N C 0.781 176.271 175.510 -0.032 0.000 0.982 68 N CA -0.225 52.764 53.050 -0.101 0.000 0.941 68 N CB 1.262 39.731 38.487 -0.030 0.000 1.120 68 N HN 0.509 8.889 8.380 -0.000 0.000 0.505 69 E N 2.629 122.829 120.200 0.000 0.000 2.085 69 E HA -0.206 4.158 4.350 0.022 0.000 0.194 69 E C 1.673 178.353 176.600 0.133 0.000 0.994 69 E CA 1.431 57.897 56.400 0.111 0.000 0.801 69 E CB 0.005 29.794 29.700 0.147 0.000 0.743 69 E HN 0.750 9.110 8.360 -0.000 0.000 0.453 70 A N 1.725 124.634 122.820 0.147 0.000 1.917 70 A HA -0.261 4.072 4.320 0.022 0.000 0.219 70 A C 2.395 180.033 177.584 0.090 0.000 1.182 70 A CA 2.284 54.400 52.037 0.132 0.000 0.633 70 A CB -0.795 18.293 19.000 0.148 0.000 0.819 70 A HN 0.369 8.519 8.150 -0.000 0.000 0.448 71 S N -0.018 115.726 115.700 0.073 0.000 2.370 71 S HA -0.234 4.249 4.470 0.022 0.000 0.226 71 S C 2.090 176.727 174.600 0.062 0.000 1.033 71 S CA 2.342 60.575 58.200 0.055 0.000 1.011 71 S CB -1.617 61.604 63.200 0.035 0.000 0.852 71 S HN 0.916 9.226 8.310 -0.000 0.000 0.457 72 T N 0.525 115.129 114.554 0.084 0.000 2.821 72 T HA 0.082 4.445 4.350 0.022 0.000 0.267 72 T C 1.851 176.597 174.700 0.078 0.000 1.046 72 T CA 1.159 63.322 62.100 0.106 0.000 1.139 72 T CB -0.809 68.176 68.868 0.195 0.000 0.871 72 T HN 0.468 8.708 8.240 -0.000 0.000 0.454 73 I N 0.998 121.611 120.570 0.072 0.000 2.202 73 I HA -0.050 4.133 4.170 0.022 0.000 0.242 73 I C 2.901 179.037 176.117 0.031 0.000 1.091 73 I CA 1.453 62.776 61.300 0.039 0.000 1.368 73 I CB -0.339 37.684 38.000 0.039 0.000 1.058 73 I HN 0.234 8.444 8.210 -0.000 0.000 0.410 74 K N 1.272 121.697 120.400 0.041 0.000 2.063 74 K HA -0.202 4.131 4.320 0.022 0.000 0.208 74 K C 2.185 178.804 176.600 0.031 0.000 1.048 74 K CA 1.519 57.828 56.287 0.035 0.000 0.928 74 K CB -0.115 32.409 32.500 0.040 0.000 0.713 74 K HN 0.306 8.556 8.250 -0.000 0.000 0.442 75 A N 0.994 123.835 122.820 0.035 0.000 1.877 75 A HA -0.123 4.210 4.320 0.022 0.000 0.216 75 A C 2.332 179.931 177.584 0.026 0.000 1.186 75 A CA 1.916 53.972 52.037 0.032 0.000 0.620 75 A CB -0.882 18.141 19.000 0.039 0.000 0.822 75 A HN 0.480 8.630 8.150 -0.000 0.000 0.443 76 A N -0.635 122.199 122.820 0.024 0.000 1.877 76 A HA -0.016 4.317 4.320 0.022 0.000 0.216 76 A C 2.265 179.854 177.584 0.009 0.000 1.186 76 A CA 1.928 53.972 52.037 0.012 0.000 0.620 76 A CB -0.970 18.029 19.000 -0.002 0.000 0.822 76 A HN 0.396 8.546 8.150 -0.000 0.000 0.443 77 V N 0.413 120.334 119.914 0.011 0.000 2.270 77 V HA -0.202 3.931 4.120 0.022 0.000 0.245 77 V C 2.145 178.250 176.094 0.018 0.000 1.043 77 V CA 2.323 64.631 62.300 0.014 0.000 1.014 77 V CB -0.783 31.048 31.823 0.014 0.000 0.645 77 V HN 0.481 8.671 8.190 -0.000 0.000 0.447 78 D N -0.249 120.162 120.400 0.019 0.000 2.183 78 D HA -0.088 4.566 4.640 0.022 0.000 0.203 78 D C 1.548 177.858 176.300 0.018 0.000 0.969 78 D CA 1.199 55.210 54.000 0.019 0.000 0.842 78 D CB -0.082 40.729 40.800 0.019 0.000 0.957 78 D HN 0.443 8.813 8.370 -0.000 0.000 0.484 79 D N -1.652 118.759 120.400 0.018 0.000 2.479 79 D HA 0.171 4.824 4.640 0.022 0.000 0.221 79 D C 1.262 177.572 176.300 0.017 0.000 1.104 79 D CA 0.573 54.583 54.000 0.017 0.000 0.849 79 D CB 0.782 41.593 40.800 0.018 0.000 1.072 79 D HN 0.145 8.515 8.370 -0.000 0.000 0.502 80 G N 1.335 110.144 108.800 0.016 0.000 2.225 80 G HA2 -0.218 3.755 3.960 0.022 0.000 0.267 80 G HA3 -0.218 3.755 3.960 0.022 0.000 0.267 80 G C 0.178 175.086 174.900 0.013 0.000 1.024 80 G CA 0.831 45.939 45.100 0.014 0.000 0.784 80 G HN 0.461 8.751 8.290 -0.000 0.000 0.507 81 S N -1.326 114.383 115.700 0.016 0.000 2.563 81 S HA 0.812 5.295 4.470 0.022 0.000 0.279 81 S C -0.450 174.165 174.600 0.025 0.000 1.155 81 S CA 0.651 58.862 58.200 0.018 0.000 0.928 81 S CB 1.364 64.575 63.200 0.018 0.000 1.107 81 S HN 1.945 10.255 8.310 -0.000 0.000 0.462 82 A N 5.177 128.015 122.820 0.031 0.000 2.343 82 A HA 0.800 5.133 4.320 0.022 0.000 0.308 82 A C -1.769 175.847 177.584 0.054 0.000 1.092 82 A CA -1.499 50.567 52.037 0.048 0.000 0.751 82 A CB 1.070 20.107 19.000 0.060 0.000 1.203 82 A HN 0.657 8.807 8.150 -0.000 0.000 0.452 83 P HA -0.045 4.375 4.420 -0.000 0.000 0.221 83 P C 0.223 177.566 177.300 0.071 0.000 1.150 83 P CA 1.264 64.394 63.100 0.052 0.000 0.800 83 P CB 0.198 31.923 31.700 0.041 0.000 0.787 84 N N -0.847 117.921 118.700 0.113 0.000 2.387 84 N HA 0.393 5.146 4.740 0.022 0.000 0.259 84 N C -0.175 175.515 175.510 0.299 0.000 1.369 84 N CA 0.227 53.380 53.050 0.173 0.000 0.867 84 N CB 1.227 39.803 38.487 0.149 0.000 1.341 84 N HN 0.110 8.490 8.380 -0.000 0.000 0.495 85 G N -0.012 108.888 108.800 0.166 0.000 2.699 85 G HA2 -0.179 3.794 3.960 0.022 0.000 0.686 85 G HA3 -0.179 3.794 3.960 0.022 0.000 0.686 85 G C -0.876 174.069 174.900 0.075 0.000 1.301 85 G CA -0.970 44.157 45.100 0.044 0.000 0.816 85 G HN 0.045 8.335 8.290 -0.000 0.000 0.595 86 V N 0.951 120.825 119.914 -0.065 0.000 2.407 86 V HA 0.649 4.782 4.120 0.022 0.000 0.278 86 V C -0.301 175.769 176.094 -0.041 0.000 1.037 86 V CA -0.054 62.265 62.300 0.032 0.000 0.900 86 V CB 1.194 33.021 31.823 0.007 0.000 0.983 86 V HN 0.621 8.811 8.190 -0.000 0.000 0.459 87 W N 5.594 126.967 121.300 0.122 0.000 2.471 87 W HA 0.752 5.416 4.660 0.008 0.000 0.318 87 W C -0.468 176.145 176.519 0.158 0.000 1.034 87 W CA -0.412 57.037 57.345 0.172 0.000 1.224 87 W CB 1.342 30.896 29.460 0.156 0.000 1.335 87 W HN 0.323 8.503 8.180 -0.000 0.000 0.452 88 I N 3.428 124.216 120.570 0.364 0.000 2.468 88 I HA 0.407 4.590 4.170 0.022 0.000 0.285 88 I C 0.951 177.200 176.117 0.219 0.000 1.039 88 I CA -0.942 60.495 61.300 0.228 0.000 1.074 88 I CB 1.785 39.827 38.000 0.069 0.000 1.228 88 I HN 0.734 8.944 8.210 -0.000 0.000 0.436 89 G N 4.185 113.079 108.800 0.157 0.000 2.283 89 G HA2 -0.125 3.848 3.960 0.022 0.000 0.280 89 G HA3 -0.125 3.848 3.960 0.022 0.000 0.280 89 G C 0.995 175.930 174.900 0.060 0.000 1.029 89 G CA 0.676 45.834 45.100 0.097 0.000 0.840 89 G HN 1.579 9.869 8.290 -0.000 0.000 0.505 90 G N -2.458 106.393 108.800 0.084 0.000 2.176 90 G HA2 -0.191 3.782 3.960 0.022 0.000 0.253 90 G HA3 -0.191 3.782 3.960 0.022 0.000 0.253 90 G C 0.207 175.260 174.900 0.254 0.000 0.979 90 G CA 0.944 46.023 45.100 -0.034 0.000 0.641 90 G HN 1.178 9.468 8.290 -0.000 0.000 0.530 91 Q N 0.215 120.141 119.800 0.211 0.000 2.282 91 Q HA 0.523 4.876 4.340 0.022 0.000 0.260 91 Q C -0.079 175.733 176.000 -0.314 0.000 0.964 91 Q CA -0.577 55.198 55.803 -0.046 0.000 0.880 91 Q CB 1.979 30.613 28.738 -0.173 0.000 1.286 91 Q HN 0.450 8.720 8.270 -0.000 0.000 0.445 92 K N 2.269 122.152 120.400 -0.861 0.000 2.234 92 K HA 0.371 4.705 4.320 0.022 0.000 0.282 92 K C -1.186 174.867 176.600 -0.911 0.000 1.039 92 K CA -0.127 55.358 56.287 -1.336 0.000 0.928 92 K CB 0.541 32.058 32.500 -1.638 0.000 1.039 92 K HN 0.451 8.701 8.250 -0.000 0.000 0.470 93 Y N 1.561 121.538 120.300 -0.538 0.000 2.562 93 Y HA 0.331 4.903 4.550 0.037 0.000 0.343 93 Y C -0.094 175.646 175.900 -0.266 0.000 1.025 93 Y CA -0.862 57.042 58.100 -0.327 0.000 1.082 93 Y CB 1.786 40.096 38.460 -0.249 0.000 1.264 93 Y HN 0.387 8.667 8.280 -0.000 0.000 0.478 94 K N 1.211 121.598 120.400 -0.022 0.000 2.182 94 K HA 0.535 4.868 4.320 0.022 0.000 0.262 94 K C -1.368 175.227 176.600 -0.008 0.000 0.957 94 K CA -0.636 55.631 56.287 -0.034 0.000 0.842 94 K CB 1.363 33.835 32.500 -0.047 0.000 1.099 94 K HN 0.541 8.791 8.250 -0.000 0.000 0.438 95 V N 5.677 125.584 119.914 -0.011 0.000 2.421 95 V HA -0.033 4.100 4.120 0.022 0.000 0.271 95 V C 1.196 177.285 176.094 -0.008 0.000 1.031 95 V CA 0.089 62.382 62.300 -0.011 0.000 1.032 95 V CB 0.594 32.415 31.823 -0.005 0.000 1.009 95 V HN 0.742 8.932 8.190 -0.000 0.000 0.477 96 V N 2.529 122.437 119.914 -0.009 0.000 3.379 96 V HA 0.450 4.583 4.120 0.022 0.000 0.249 96 V C 0.840 176.934 176.094 -0.000 0.000 1.184 96 V CA 0.187 62.485 62.300 -0.003 0.000 1.106 96 V CB -0.019 31.804 31.823 0.001 0.000 0.826 96 V HN 0.705 8.895 8.190 -0.000 0.000 0.465 97 R N 1.250 121.748 120.500 -0.003 0.000 2.772 97 R HA 0.481 4.834 4.340 0.022 0.000 0.288 97 R C -3.234 173.063 176.300 -0.004 0.000 1.365 97 R CA -1.050 55.049 56.100 -0.001 0.000 1.023 97 R CB 2.352 32.650 30.300 -0.002 0.000 1.261 97 R HN 0.266 8.536 8.270 -0.000 0.000 0.422 98 P HA 0.282 4.702 4.420 -0.000 0.000 0.286 98 P C -1.365 175.945 177.300 0.017 0.000 1.261 98 P CA -0.472 62.633 63.100 0.008 0.000 0.821 98 P CB 1.173 32.881 31.700 0.014 0.000 1.013 99 E N 1.480 121.697 120.200 0.027 0.000 2.281 99 E HA 0.257 4.620 4.350 0.022 0.000 0.266 99 E C -0.713 175.946 176.600 0.098 0.000 0.893 99 E CA -0.961 55.478 56.400 0.065 0.000 0.798 99 E CB 1.547 31.287 29.700 0.066 0.000 1.245 99 E HN 0.179 8.539 8.360 -0.000 0.000 0.410 100 K N 0.813 121.268 120.400 0.091 0.000 2.174 100 K HA 0.338 4.671 4.320 0.022 0.000 0.275 100 K C 0.854 177.521 176.600 0.111 0.000 1.015 100 K CA -0.161 56.177 56.287 0.085 0.000 0.933 100 K CB 1.287 33.818 32.500 0.052 0.000 1.025 100 K HN 0.856 9.106 8.250 -0.000 0.000 0.463 101 G N 2.702 111.566 108.800 0.106 0.000 2.305 101 G HA2 -0.297 3.677 3.960 0.022 0.000 0.287 101 G HA3 -0.297 3.677 3.960 0.022 0.000 0.287 101 G C -0.126 174.851 174.900 0.129 0.000 1.036 101 G CA 0.008 45.155 45.100 0.078 0.000 0.887 101 G HN 0.554 8.844 8.290 -0.000 0.000 0.505 102 F N 1.151 121.149 119.950 0.080 0.000 2.538 102 F HA 0.411 4.950 4.527 0.021 0.000 0.371 102 F C 0.833 176.738 175.800 0.175 0.000 1.087 102 F CA -0.255 57.812 58.000 0.112 0.000 1.250 102 F CB 0.582 39.651 39.000 0.115 0.000 1.110 102 F HN 0.306 8.606 8.300 -0.000 0.000 0.570 103 E N 6.180 125.994 120.200 -0.644 0.000 2.167 103 E HA 0.162 4.525 4.350 0.022 0.000 0.284 103 E C -1.722 174.700 176.600 -0.297 0.000 1.016 103 E CA -0.423 55.771 56.400 -0.343 0.000 0.817 103 E CB 1.246 30.767 29.700 -0.297 0.000 1.080 103 E HN 0.598 8.958 8.360 -0.000 0.000 0.397 104 Y N 3.434 123.741 120.300 0.012 0.000 2.330 104 Y HA 0.168 4.733 4.550 0.026 0.000 0.324 104 Y C -0.374 175.649 175.900 0.204 0.000 1.093 104 Y CA -0.988 57.195 58.100 0.139 0.000 1.103 104 Y CB 0.946 39.573 38.460 0.279 0.000 1.183 104 Y HN 0.596 8.876 8.280 -0.000 0.000 0.433 105 N N 4.498 122.948 118.700 -0.417 0.000 2.725 105 N HA -0.225 4.528 4.740 0.022 0.000 0.251 105 N C -0.495 174.995 175.510 -0.033 0.000 1.031 105 N CA 1.784 54.661 53.050 -0.289 0.000 0.720 105 N CB -0.890 37.355 38.487 -0.404 0.000 0.930 105 N HN 0.882 9.262 8.380 -0.000 0.000 0.543 106 D N -3.014 117.366 120.400 -0.034 0.000 3.077 106 D HA -0.204 4.449 4.640 0.022 0.000 0.212 106 D C -0.064 176.226 176.300 -0.016 0.000 1.125 106 D CA 1.437 55.428 54.000 -0.014 0.000 0.970 106 D CB -1.560 39.243 40.800 0.006 0.000 1.110 106 D HN 0.520 8.890 8.370 -0.000 0.000 0.419 107 C N 0.302 119.588 119.300 -0.023 0.000 2.994 107 C HA 0.739 5.212 4.460 0.022 0.000 0.304 107 C C -0.113 174.704 174.990 -0.288 0.000 1.273 107 C CA 0.392 59.262 59.018 -0.246 0.000 1.537 107 C CB 1.731 29.188 27.740 -0.473 0.000 2.001 107 C HN 0.387 8.617 8.230 -0.000 0.000 0.471 108 T N 0.778 115.038 114.554 -0.489 0.000 2.888 108 T HA 0.822 5.185 4.350 0.022 0.000 0.284 108 T C -1.032 173.322 174.700 -0.577 0.000 1.017 108 T CA -0.311 61.605 62.100 -0.308 0.000 1.022 108 T CB 1.086 69.853 68.868 -0.167 0.000 1.013 108 T HN 0.487 8.727 8.240 -0.000 0.000 0.465 109 F N 0.329 120.314 119.950 0.058 0.000 2.569 109 F HA 0.413 4.945 4.527 0.007 0.000 0.312 109 F C -0.404 175.443 175.800 0.079 0.000 1.109 109 F CA -1.137 56.896 58.000 0.054 0.000 0.919 109 F CB 2.002 41.049 39.000 0.079 0.000 1.211 109 F HN 0.486 8.786 8.300 -0.000 0.000 0.446 110 D N 3.523 124.040 120.400 0.195 0.000 2.277 110 D HA 0.434 5.087 4.640 0.022 0.000 0.249 110 D C -0.402 175.969 176.300 0.117 0.000 1.134 110 D CA 0.018 54.099 54.000 0.134 0.000 0.863 110 D CB 1.410 42.254 40.800 0.073 0.000 1.143 110 D HN 0.394 8.764 8.370 -0.000 0.000 0.458 111 I N -0.960 119.658 120.570 0.079 0.000 2.569 111 I HA 0.643 4.826 4.170 0.022 0.000 0.296 111 I C -0.153 175.965 176.117 0.001 0.000 1.028 111 I CA -0.298 61.010 61.300 0.013 0.000 1.082 111 I CB 2.257 40.210 38.000 -0.078 0.000 1.264 111 I HN 0.036 8.246 8.210 -0.000 0.000 0.429 115 A N 2.118 124.975 122.820 0.061 0.000 2.413 115 A HA 1.052 5.385 4.320 0.022 0.000 0.307 115 A C -0.477 177.102 177.584 -0.008 0.000 1.087 115 A CA -0.653 51.410 52.037 0.044 0.000 0.750 115 A CB 1.382 20.387 19.000 0.007 0.000 1.296 115 A HN 1.076 9.226 8.150 -0.000 0.000 0.423 116 R N -0.154 120.271 120.500 -0.125 0.000 2.987 116 R HA 0.739 5.092 4.340 0.022 0.000 0.248 116 R C -0.855 175.332 176.300 -0.187 0.000 1.264 116 R CA -0.661 55.267 56.100 -0.288 0.000 1.026 116 R CB 0.812 30.750 30.300 -0.603 0.000 1.286 116 R HN 0.424 8.694 8.270 -0.000 0.000 0.483 117 S N 1.848 117.437 115.700 -0.186 0.000 2.498 117 S HA 0.114 4.597 4.470 0.022 0.000 0.281 117 S C -0.410 174.127 174.600 -0.104 0.000 1.265 117 S CA -0.283 57.846 58.200 -0.117 0.000 1.071 117 S CB 0.404 63.540 63.200 -0.107 0.000 0.894 117 S HN 0.610 8.920 8.310 -0.000 0.000 0.491 118 K N 0.260 120.626 120.400 -0.057 0.000 3.129 118 K HA -0.159 4.174 4.320 0.022 0.000 0.273 118 K C 0.257 176.821 176.600 -0.059 0.000 1.123 118 K CA 1.043 57.312 56.287 -0.029 0.000 0.800 118 K CB -2.056 30.425 32.500 -0.032 0.000 1.238 118 K HN 1.046 9.296 8.250 -0.000 0.000 0.492 119 G N -2.337 106.382 108.800 -0.135 0.000 2.340 119 G HA2 0.638 4.611 3.960 0.022 0.000 0.299 119 G HA3 0.638 4.611 3.960 0.022 0.000 0.299 119 G C -0.626 173.905 174.900 -0.615 0.000 1.291 119 G CA 0.323 45.181 45.100 -0.403 0.000 0.841 119 G HN 0.695 8.985 8.290 -0.000 0.000 0.500 120 G N -1.937 106.188 108.800 -1.125 0.000 2.488 120 G HA2 0.895 4.868 3.960 0.022 0.000 0.301 120 G HA3 0.895 4.868 3.960 0.022 0.000 0.301 120 G C -1.377 173.154 174.900 -0.615 0.000 1.339 120 G CA 0.508 45.192 45.100 -0.693 0.000 0.803 120 G HN 2.154 10.444 8.290 -0.000 0.000 0.482 121 A N -0.452 122.085 122.820 -0.471 0.000 2.488 121 A HA 0.799 5.132 4.320 0.022 0.000 0.298 121 A C -1.451 175.871 177.584 -0.437 0.000 1.044 121 A CA -0.589 51.163 52.037 -0.475 0.000 0.693 121 A CB 1.238 19.767 19.000 -0.786 0.000 1.272 121 A HN 0.860 9.010 8.150 -0.000 0.000 0.402 122 H N 0.834 119.868 119.070 -0.059 0.000 2.459 122 H HA 0.638 5.204 4.556 0.016 0.000 0.332 122 H C -0.762 174.506 175.328 -0.099 0.000 1.094 122 H CA -0.335 55.673 56.048 -0.067 0.000 1.224 122 H CB 1.503 31.230 29.762 -0.057 0.000 1.449 122 H HN 0.506 8.786 8.280 -0.000 0.000 0.484 123 L N 5.094 126.321 121.223 0.007 0.000 2.325 123 L HA 0.500 4.853 4.340 0.022 0.000 0.281 123 L C -0.655 176.209 176.870 -0.010 0.000 1.004 123 L CA -0.415 54.410 54.840 -0.026 0.000 0.823 123 L CB 1.260 43.290 42.059 -0.049 0.000 1.236 123 L HN 0.538 8.768 8.230 -0.000 0.000 0.415 124 I N 3.558 124.116 120.570 -0.021 0.000 2.468 124 I HA 0.318 4.501 4.170 0.022 0.000 0.285 124 I C -0.326 175.812 176.117 0.034 0.000 1.039 124 I CA -0.585 60.708 61.300 -0.012 0.000 1.074 124 I CB 2.273 40.205 38.000 -0.113 0.000 1.228 124 I HN 0.571 8.781 8.210 -0.000 0.000 0.436 125 K N 5.323 125.781 120.400 0.097 0.000 2.227 125 K HA 0.409 4.742 4.320 0.022 0.000 0.280 125 K C 0.115 176.829 176.600 0.191 0.000 1.041 125 K CA -0.325 56.023 56.287 0.101 0.000 0.905 125 K CB 1.227 33.766 32.500 0.064 0.000 1.068 125 K HN 0.737 8.987 8.250 -0.000 0.000 0.470 126 T N 1.372 116.016 114.554 0.150 0.000 2.849 126 T HA 0.238 4.601 4.350 0.022 0.000 0.284 126 T C -1.844 172.848 174.700 -0.014 0.000 1.004 126 T CA -1.691 60.489 62.100 0.135 0.000 1.021 126 T CB 1.123 70.083 68.868 0.152 0.000 1.013 126 T HN 0.363 8.603 8.240 -0.000 0.000 0.527 127 P HA -0.058 4.362 4.420 -0.000 0.000 0.217 127 P C 1.006 178.283 177.300 -0.038 0.000 1.148 127 P CA 0.899 63.924 63.100 -0.126 0.000 0.828 127 P CB 0.007 31.597 31.700 -0.182 0.000 0.783 128 N N -1.511 117.192 118.700 0.006 0.000 2.370 128 N HA 0.118 4.871 4.740 0.022 0.000 0.198 128 N C 0.891 176.416 175.510 0.024 0.000 1.156 128 N CA 0.912 53.968 53.050 0.011 0.000 0.839 128 N CB -0.237 38.254 38.487 0.006 0.000 0.989 128 N HN 0.077 8.457 8.380 -0.000 0.000 0.468 129 G N 0.175 108.993 108.800 0.029 0.000 2.204 129 G HA2 -0.235 3.738 3.960 0.022 0.000 0.244 129 G HA3 -0.235 3.738 3.960 0.022 0.000 0.244 129 G C -0.343 174.592 174.900 0.059 0.000 1.062 129 G CA -0.075 45.046 45.100 0.035 0.000 0.798 129 G HN 0.251 8.541 8.290 -0.000 0.000 0.496 130 S N -0.612 115.129 115.700 0.068 0.000 2.541 130 S HA 0.732 5.215 4.470 0.022 0.000 0.283 130 S C 0.413 175.021 174.600 0.014 0.000 1.196 130 S CA -0.458 57.779 58.200 0.062 0.000 1.062 130 S CB 1.450 64.671 63.200 0.035 0.000 1.009 130 S HN 0.398 8.708 8.310 -0.000 0.000 0.502 131 I N 2.687 123.245 120.570 -0.020 0.000 2.354 131 I HA 0.268 4.452 4.170 0.022 0.000 0.286 131 I C -0.503 175.546 176.117 -0.115 0.000 1.007 131 I CA -0.732 60.540 61.300 -0.047 0.000 1.167 131 I CB 1.377 39.358 38.000 -0.031 0.000 1.320 131 I HN 0.245 8.455 8.210 -0.000 0.000 0.458 132 V N 7.690 127.538 119.914 -0.110 0.000 2.572 132 V HA 0.180 4.313 4.120 0.022 0.000 0.291 132 V C 0.302 176.363 176.094 -0.055 0.000 1.039 132 V CA 0.199 62.442 62.300 -0.095 0.000 1.055 132 V CB 0.944 32.719 31.823 -0.080 0.000 0.969 132 V HN 0.460 8.649 8.190 -0.000 0.000 0.482 133 I N 4.528 125.064 120.570 -0.056 0.000 2.382 133 I HA 0.663 4.847 4.170 0.022 0.000 0.286 133 I C 0.111 176.214 176.117 -0.023 0.000 1.002 133 I CA -0.340 60.920 61.300 -0.067 0.000 1.135 133 I CB 1.617 39.544 38.000 -0.122 0.000 1.288 133 I HN 0.653 8.863 8.210 -0.000 0.000 0.448 134 A N 8.069 130.899 122.820 0.018 0.000 2.332 134 A HA 0.787 5.120 4.320 0.022 0.000 0.300 134 A C -0.804 176.823 177.584 0.071 0.000 1.153 134 A CA -0.478 51.606 52.037 0.079 0.000 0.764 134 A CB 0.849 19.946 19.000 0.162 0.000 1.174 134 A HN 0.671 8.821 8.150 -0.000 0.000 0.467 135 L N 3.089 124.332 121.223 0.033 0.000 2.309 135 L HA 0.637 4.990 4.340 0.022 0.000 0.282 135 L C -0.460 176.472 176.870 0.104 0.000 1.036 135 L CA -0.834 53.999 54.840 -0.011 0.000 0.806 135 L CB 1.108 43.143 42.059 -0.040 0.000 1.220 135 L HN 0.844 9.074 8.230 -0.000 0.000 0.429 136 Y N -0.316 119.995 120.300 0.018 0.000 2.536 136 Y HA 0.722 5.283 4.550 0.018 0.000 0.347 136 Y C -1.184 174.736 175.900 0.034 0.000 1.000 136 Y CA -1.375 56.749 58.100 0.040 0.000 1.051 136 Y CB 1.691 40.190 38.460 0.065 0.000 1.259 136 Y HN 0.409 8.689 8.280 -0.000 0.000 0.468 137 D N 1.729 122.216 120.400 0.146 0.000 2.542 137 D HA 0.222 4.875 4.640 0.022 0.000 0.252 137 D C -0.167 176.212 176.300 0.131 0.000 1.222 137 D CA -0.418 53.612 54.000 0.051 0.000 0.895 137 D CB 1.654 42.466 40.800 0.021 0.000 1.207 137 D HN 0.856 9.226 8.370 -0.000 0.000 0.558 138 E N 1.734 122.013 120.200 0.132 0.000 2.338 138 E HA -0.089 4.275 4.350 0.022 0.000 0.197 138 E C 0.754 177.394 176.600 0.067 0.000 1.007 138 E CA 0.639 57.118 56.400 0.132 0.000 0.849 138 E CB 0.474 30.250 29.700 0.127 0.000 0.774 138 E HN 0.593 8.953 8.360 -0.000 0.000 0.506 139 E N 0.675 120.899 120.200 0.040 0.000 2.427 139 E HA -0.058 4.305 4.350 0.022 0.000 0.196 139 E C 0.904 177.518 176.600 0.023 0.000 1.028 139 E CA 0.499 56.912 56.400 0.021 0.000 0.864 139 E CB 0.142 29.845 29.700 0.004 0.000 0.813 139 E HN 0.116 8.476 8.360 -0.000 0.000 0.514 140 K N 0.836 121.258 120.400 0.036 0.000 2.498 140 K HA 0.055 4.388 4.320 0.022 0.000 0.207 140 K C -0.355 176.266 176.600 0.036 0.000 1.033 140 K CA -0.018 56.287 56.287 0.030 0.000 1.138 140 K CB 0.722 33.239 32.500 0.029 0.000 0.860 140 K HN -0.104 8.146 8.250 -0.000 0.000 0.490 141 E N 0.117 120.344 120.200 0.044 0.000 3.070 141 E HA -0.206 4.157 4.350 0.022 0.000 0.285 141 E C -0.621 176.016 176.600 0.062 0.000 0.972 141 E CA 0.994 57.420 56.400 0.043 0.000 0.915 141 E CB -1.671 28.044 29.700 0.023 0.000 1.466 141 E HN 0.534 8.894 8.360 -0.000 0.000 0.432 142 Q N 0.310 120.169 119.800 0.098 0.000 2.215 142 Q HA 0.526 4.879 4.340 0.022 0.000 0.256 142 Q C -0.021 176.042 176.000 0.105 0.000 0.972 142 Q CA -0.353 55.526 55.803 0.128 0.000 0.889 142 Q CB 1.227 30.082 28.738 0.196 0.000 1.281 142 Q HN 0.235 8.505 8.270 -0.000 0.000 0.456 143 D N -2.267 118.112 120.400 -0.035 0.000 2.570 143 D HA 0.170 4.823 4.640 0.022 0.000 0.244 143 D C -0.086 175.836 176.300 -0.630 0.000 1.178 143 D CA -0.888 52.980 54.000 -0.220 0.000 0.881 143 D CB 0.966 41.707 40.800 -0.098 0.000 1.453 143 D HN 0.458 8.828 8.370 -0.000 0.000 0.447 144 K N -0.004 119.947 120.400 -0.747 0.000 2.148 144 K HA -0.000 4.333 4.320 0.022 0.000 0.204 144 K C 1.687 178.116 176.600 -0.286 0.000 1.050 144 K CA 1.098 56.935 56.287 -0.750 0.000 0.942 144 K CB -0.399 31.919 32.500 -0.303 0.000 0.724 144 K HN 0.414 8.664 8.250 -0.000 0.000 0.446 145 G N 1.651 110.314 108.800 -0.229 0.000 2.414 145 G HA2 -0.251 3.722 3.960 0.022 0.000 0.215 145 G HA3 -0.251 3.722 3.960 0.022 0.000 0.215 145 G C 1.105 175.869 174.900 -0.226 0.000 1.188 145 G CA 0.968 45.956 45.100 -0.185 0.000 0.783 145 G HN 0.395 8.685 8.290 -0.000 0.000 0.537 146 N N 0.784 119.358 118.700 -0.210 0.000 2.166 146 N HA -0.108 4.645 4.740 0.022 0.000 0.186 146 N C 2.534 177.878 175.510 -0.276 0.000 1.019 146 N CA 1.577 54.455 53.050 -0.287 0.000 0.856 146 N CB -0.072 38.302 38.487 -0.189 0.000 0.993 146 N HN 0.431 8.811 8.380 -0.000 0.000 0.426 147 S N 0.953 116.566 115.700 -0.145 0.000 2.382 147 S HA -0.177 4.306 4.470 0.022 0.000 0.228 147 S C 1.890 176.337 174.600 -0.254 0.000 1.027 147 S CA 0.704 58.886 58.200 -0.030 0.000 0.991 147 S CB -0.314 62.978 63.200 0.153 0.000 0.823 147 S HN 0.274 8.584 8.310 -0.000 0.000 0.469 148 R N 1.188 121.332 120.500 -0.592 0.000 2.073 148 R HA -0.101 4.253 4.340 0.022 0.000 0.234 148 R C 2.177 178.164 176.300 -0.521 0.000 1.134 148 R CA 1.984 57.513 56.100 -0.952 0.000 0.952 148 R CB -0.990 28.836 30.300 -0.790 0.000 0.850 148 R HN 0.493 8.763 8.270 -0.000 0.000 0.433 149 T N 0.208 114.536 114.554 -0.375 0.000 2.746 149 T HA -0.095 4.268 4.350 0.022 0.000 0.267 149 T C 1.934 176.497 174.700 -0.228 0.000 1.039 149 T CA 1.645 63.572 62.100 -0.288 0.000 1.142 149 T CB -0.182 68.543 68.868 -0.237 0.000 0.866 149 T HN 0.264 8.504 8.240 -0.000 0.000 0.444 150 S N 1.160 116.738 115.700 -0.202 0.000 2.370 150 S HA -0.074 4.409 4.470 0.022 0.000 0.226 150 S C 2.547 177.164 174.600 0.029 0.000 1.033 150 S CA 1.062 59.248 58.200 -0.022 0.000 1.011 150 S CB -0.527 62.723 63.200 0.082 0.000 0.852 150 S HN 0.602 8.912 8.310 -0.000 0.000 0.457 151 A N 1.144 123.916 122.820 -0.080 0.000 1.898 151 A HA 0.018 4.351 4.320 0.022 0.000 0.216 151 A C 2.128 179.598 177.584 -0.191 0.000 1.181 151 A CA 1.093 53.095 52.037 -0.059 0.000 0.620 151 A CB -0.695 18.237 19.000 -0.113 0.000 0.819 151 A HN 0.446 8.596 8.150 -0.000 0.000 0.442 152 L N -0.744 120.233 121.223 -0.411 0.000 2.046 152 L HA -0.209 4.144 4.340 0.022 0.000 0.208 152 L C 3.120 179.656 176.870 -0.557 0.000 1.077 152 L CA 1.092 55.475 54.840 -0.762 0.000 0.747 152 L CB -0.501 40.823 42.059 -1.225 0.000 0.896 152 L HN 0.446 8.676 8.230 -0.000 0.000 0.432 153 A N -0.386 122.323 122.820 -0.185 0.000 1.908 153 A HA -0.280 4.053 4.320 0.022 0.000 0.218 153 A C 2.163 179.872 177.584 0.209 0.000 1.181 153 A CA 1.675 53.844 52.037 0.221 0.000 0.627 153 A CB -0.810 18.427 19.000 0.395 0.000 0.818 153 A HN 0.402 8.552 8.150 -0.000 0.000 0.445 154 F N 0.965 120.890 119.950 -0.042 0.000 2.146 154 F HA 0.015 4.556 4.527 0.023 0.000 0.298 154 F C 2.536 178.191 175.800 -0.242 0.000 1.096 154 F CA 0.683 58.504 58.000 -0.299 0.000 1.275 154 F CB -0.797 38.146 39.000 -0.095 0.000 1.008 154 F HN 0.250 8.550 8.300 -0.000 0.000 0.480 155 A N -0.132 122.518 122.820 -0.283 0.000 1.908 155 A HA -0.249 4.084 4.320 0.022 0.000 0.218 155 A C 2.106 179.657 177.584 -0.055 0.000 1.181 155 A CA 1.957 53.808 52.037 -0.309 0.000 0.627 155 A CB -0.906 17.829 19.000 -0.440 0.000 0.818 155 A HN 0.441 8.591 8.150 -0.000 0.000 0.445 156 E N -1.279 118.922 120.200 0.002 0.000 2.107 156 E HA -0.186 4.177 4.350 0.022 0.000 0.191 156 E C 1.734 178.490 176.600 0.260 0.000 0.982 156 E CA 1.416 58.042 56.400 0.378 0.000 0.809 156 E CB -0.559 29.458 29.700 0.528 0.000 0.756 156 E HN 0.643 9.003 8.360 -0.000 0.000 0.459 157 Y N 0.810 121.058 120.300 -0.086 0.000 2.181 157 Y HA -0.133 4.429 4.550 0.021 0.000 0.288 157 Y C 1.806 177.629 175.900 -0.129 0.000 1.146 157 Y CA 1.765 59.753 58.100 -0.187 0.000 1.164 157 Y CB -0.345 37.681 38.460 -0.724 0.000 0.982 157 Y HN 0.069 8.349 8.280 -0.000 0.000 0.515 158 L N -0.615 120.402 121.223 -0.344 0.000 2.017 158 L HA -0.294 4.059 4.340 0.022 0.000 0.208 158 L C 2.759 179.625 176.870 -0.007 0.000 1.073 158 L CA 1.948 56.636 54.840 -0.254 0.000 0.745 158 L CB -1.080 40.797 42.059 -0.303 0.000 0.894 158 L HN 0.421 8.651 8.230 -0.000 0.000 0.432 159 H N 0.622 119.698 119.070 0.009 0.000 2.289 159 H HA -0.235 4.334 4.556 0.022 0.000 0.296 159 H C 2.136 177.467 175.328 0.006 0.000 1.091 159 H CA 2.109 58.189 56.048 0.053 0.000 1.274 159 H CB 0.081 29.940 29.762 0.163 0.000 1.364 159 H HN 0.433 8.713 8.280 -0.000 0.000 0.490 160 Q N 0.115 119.743 119.800 -0.285 0.000 2.291 160 Q HA -0.061 4.292 4.340 0.022 0.000 0.206 160 Q C 2.073 177.944 176.000 -0.215 0.000 0.976 160 Q CA 1.359 56.978 55.803 -0.306 0.000 0.875 160 Q CB 0.211 28.905 28.738 -0.073 0.000 0.927 160 Q HN 0.345 8.615 8.270 -0.000 0.000 0.450 161 S N -0.986 114.585 115.700 -0.215 0.000 2.593 161 S HA 0.168 4.651 4.470 0.022 0.000 0.217 161 S C 1.069 175.600 174.600 -0.114 0.000 0.966 161 S CA 0.508 58.627 58.200 -0.135 0.000 0.914 161 S CB 0.683 63.764 63.200 -0.199 0.000 0.776 161 S HN 0.636 8.946 8.310 -0.000 0.000 0.523 162 G N 0.386 109.080 108.800 -0.178 0.000 2.141 162 G HA2 -0.253 3.720 3.960 0.022 0.000 0.242 162 G HA3 -0.253 3.720 3.960 0.022 0.000 0.242 162 G C -0.120 174.531 174.900 -0.415 0.000 0.982 162 G CA -0.079 44.847 45.100 -0.290 0.000 0.662 162 G HN 0.495 8.785 8.290 -0.000 0.000 0.527 163 Y N 0.000 120.295 120.300 -0.008 0.000 2.660 163 Y HA 0.000 4.559 4.550 0.015 0.000 0.201 163 Y CA 0.000 58.108 58.100 0.013 0.000 1.940 163 Y CB 0.000 38.486 38.460 0.043 0.000 1.050 163 Y HN 0.000 8.280 8.280 -0.000 0.000 0.758