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 3odi_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVNPTVFFDI AVDGEPLGRV SFELFADKVP KTAENFRALS TGEKGFGYKG DATA SEQUENCE SCFHRIIPGF MCQGGDFTRH NGTGGKSIYG EKFEDENFIL KHTGPGILSM DATA SEQUENCE ANAGPNTNGS QFFICTAKTE WLDGKHVVFG KVKEGMNIVE AMERFGSRNG DATA SEQUENCE KTSKKITIAD CGQLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 176.319 176.300 0.031 0.000 1.140 1 M CA 0.000 55.314 55.300 0.023 0.000 0.988 1 M CB 0.000 32.614 32.600 0.024 0.000 1.302 2 V N 3.666 123.598 119.914 0.030 0.000 2.555 2 V HA 0.219 4.340 4.120 0.001 0.000 0.286 2 V C 0.274 176.395 176.094 0.045 0.000 1.044 2 V CA -0.615 61.706 62.300 0.036 0.000 1.026 2 V CB 0.714 32.555 31.823 0.030 0.000 0.981 2 V HN 0.761 8.951 8.190 -0.000 0.000 0.480 3 N N 6.356 125.092 118.700 0.060 0.000 2.412 3 N HA 0.124 4.865 4.740 0.001 0.000 0.258 3 N C -2.207 173.331 175.510 0.046 0.000 1.236 3 N CA -0.831 52.260 53.050 0.068 0.000 0.882 3 N CB 0.420 38.969 38.487 0.104 0.000 1.066 3 N HN 0.476 8.856 8.380 -0.000 0.000 0.465 4 P HA 0.190 4.610 4.420 -0.000 0.000 0.277 4 P C -0.657 176.668 177.300 0.042 0.000 1.240 4 P CA -0.262 62.864 63.100 0.043 0.000 0.798 4 P CB 0.783 32.513 31.700 0.049 0.000 0.979 5 T N 1.066 115.654 114.554 0.057 0.000 2.807 5 T HA 0.475 4.826 4.350 0.001 0.000 0.279 5 T C 0.018 174.790 174.700 0.121 0.000 0.993 5 T CA -0.457 61.685 62.100 0.070 0.000 0.970 5 T CB 1.011 69.911 68.868 0.054 0.000 0.950 5 T HN 0.370 8.610 8.240 -0.000 0.000 0.441 6 V N 1.298 121.311 119.914 0.165 0.000 3.019 6 V HA 0.988 5.108 4.120 0.001 0.000 0.317 6 V C -0.971 175.262 176.094 0.231 0.000 1.094 6 V CA -1.393 61.022 62.300 0.191 0.000 1.000 6 V CB 1.581 33.515 31.823 0.186 0.000 1.060 6 V HN 0.806 8.996 8.190 -0.000 0.000 0.443 7 F N 0.639 120.676 119.950 0.146 0.000 2.577 7 F HA 0.918 5.445 4.527 0.001 0.000 0.318 7 F C -1.690 174.346 175.800 0.393 0.000 1.065 7 F CA -1.342 56.721 58.000 0.105 0.000 0.929 7 F CB 1.891 40.928 39.000 0.062 0.000 1.237 7 F HN 0.431 8.731 8.300 -0.000 0.000 0.468 8 F N 1.656 121.772 119.950 0.277 0.000 2.467 8 F HA 0.364 4.891 4.527 0.001 0.000 0.336 8 F C -0.539 175.466 175.800 0.342 0.000 1.123 8 F CA -1.526 56.628 58.000 0.257 0.000 0.964 8 F CB 1.633 40.852 39.000 0.366 0.000 1.136 8 F HN 0.475 8.775 8.300 -0.000 0.000 0.447 9 D N 4.390 125.098 120.400 0.512 0.000 2.359 9 D HA 0.274 4.914 4.640 0.001 0.000 0.230 9 D C 0.203 176.642 176.300 0.231 0.000 1.118 9 D CA -0.058 54.143 54.000 0.335 0.000 0.844 9 D CB 1.364 42.343 40.800 0.298 0.000 1.059 9 D HN 0.091 8.461 8.370 -0.000 0.000 0.493 10 I N 1.599 122.286 120.570 0.195 0.000 2.396 10 I HA 0.463 4.633 4.170 0.001 0.000 0.292 10 I C 0.583 176.747 176.117 0.079 0.000 0.999 10 I CA -0.826 60.562 61.300 0.146 0.000 1.310 10 I CB 0.894 38.967 38.000 0.123 0.000 1.404 10 I HN 0.234 8.444 8.210 -0.000 0.000 0.496 11 A N 6.215 129.067 122.820 0.053 0.000 2.386 11 A HA 0.733 5.053 4.320 0.001 0.000 0.311 11 A C -0.903 176.649 177.584 -0.053 0.000 1.068 11 A CA -0.517 51.524 52.037 0.006 0.000 0.743 11 A CB 1.639 20.648 19.000 0.015 0.000 1.258 11 A HN 0.393 8.543 8.150 -0.000 0.000 0.429 12 V N 2.753 122.600 119.914 -0.112 0.000 2.334 12 V HA 0.317 4.438 4.120 0.001 0.000 0.281 12 V C -0.180 175.812 176.094 -0.168 0.000 1.016 12 V CA -0.275 61.878 62.300 -0.244 0.000 0.832 12 V CB 0.708 32.272 31.823 -0.431 0.000 0.999 12 V HN 1.000 9.190 8.190 -0.000 0.000 0.439 13 D N 4.542 124.860 120.400 -0.136 0.000 2.751 13 D HA -0.220 4.421 4.640 0.001 0.000 0.233 13 D C 1.351 177.624 176.300 -0.045 0.000 1.149 13 D CA 1.791 55.745 54.000 -0.077 0.000 0.682 13 D CB -0.911 39.846 40.800 -0.072 0.000 1.068 13 D HN 1.307 9.677 8.370 -0.000 0.000 0.429 14 G N -0.875 107.903 108.800 -0.036 0.000 2.284 14 G HA2 -0.297 3.663 3.960 0.001 0.000 0.230 14 G HA3 -0.297 3.663 3.960 0.001 0.000 0.230 14 G C 0.055 174.948 174.900 -0.012 0.000 1.021 14 G CA 0.194 45.284 45.100 -0.017 0.000 0.619 14 G HN 0.332 8.622 8.290 -0.000 0.000 0.510 15 E N 2.320 122.507 120.200 -0.022 0.000 2.223 15 E HA 0.417 4.767 4.350 0.001 0.000 0.282 15 E C -2.292 174.304 176.600 -0.007 0.000 1.046 15 E CA -2.009 54.385 56.400 -0.011 0.000 0.857 15 E CB 0.961 30.655 29.700 -0.010 0.000 1.055 15 E HN 0.213 8.573 8.360 -0.000 0.000 0.409 16 P HA -0.079 4.341 4.420 -0.000 0.000 0.262 16 P C 0.318 177.630 177.300 0.020 0.000 1.182 16 P CA 0.147 63.260 63.100 0.021 0.000 0.761 16 P CB 0.544 32.258 31.700 0.024 0.000 0.795 17 L N 3.039 124.278 121.223 0.028 0.000 2.526 17 L HA 0.580 4.920 4.340 0.001 0.000 0.210 17 L C 0.751 177.644 176.870 0.039 0.000 1.048 17 L CA 1.543 56.404 54.840 0.033 0.000 0.852 17 L CB -0.182 41.895 42.059 0.031 0.000 1.128 17 L HN 0.600 8.830 8.230 -0.000 0.000 0.482 18 G N -0.389 108.439 108.800 0.047 0.000 2.320 18 G HA2 0.239 4.200 3.960 0.001 0.000 0.297 18 G HA3 0.239 4.200 3.960 0.001 0.000 0.297 18 G C -1.704 173.237 174.900 0.067 0.000 1.344 18 G CA -0.665 44.460 45.100 0.042 0.000 0.851 18 G HN 0.228 8.518 8.290 -0.000 0.000 0.567 19 R N -0.290 120.238 120.500 0.046 0.000 2.393 19 R HA 0.702 5.043 4.340 0.001 0.000 0.310 19 R C -1.061 175.248 176.300 0.015 0.000 0.968 19 R CA -0.544 55.600 56.100 0.073 0.000 0.867 19 R CB 1.751 32.066 30.300 0.025 0.000 1.124 19 R HN 0.414 8.684 8.270 -0.000 0.000 0.450 20 V N 3.980 123.902 119.914 0.014 0.000 2.417 20 V HA 0.357 4.477 4.120 0.001 0.000 0.291 20 V C -0.201 175.622 176.094 -0.450 0.000 1.024 20 V CA -0.657 61.502 62.300 -0.236 0.000 0.861 20 V CB 1.491 33.152 31.823 -0.270 0.000 0.985 20 V HN 0.965 9.155 8.190 -0.000 0.000 0.436 21 S N 4.374 119.769 115.700 -0.508 0.000 2.549 21 S HA 0.869 5.340 4.470 0.001 0.000 0.297 21 S C -1.068 173.082 174.600 -0.751 0.000 1.115 21 S CA -0.567 57.349 58.200 -0.474 0.000 1.059 21 S CB 1.415 64.526 63.200 -0.149 0.000 1.046 21 S HN 0.335 8.645 8.310 -0.000 0.000 0.506 22 F N 0.328 120.195 119.950 -0.137 0.000 2.540 22 F HA 0.506 5.034 4.527 0.001 0.000 0.317 22 F C 0.296 175.966 175.800 -0.217 0.000 1.104 22 F CA -0.899 56.960 58.000 -0.234 0.000 0.913 22 F CB 1.695 40.479 39.000 -0.360 0.000 1.170 22 F HN 0.750 9.050 8.300 -0.000 0.000 0.450 23 E N 3.553 123.684 120.200 -0.114 0.000 2.259 23 E HA 0.449 4.799 4.350 0.001 0.000 0.281 23 E C -1.415 174.894 176.600 -0.486 0.000 1.027 23 E CA -0.433 55.840 56.400 -0.212 0.000 0.838 23 E CB 0.834 30.433 29.700 -0.168 0.000 1.066 23 E HN 0.636 8.996 8.360 -0.000 0.000 0.401 24 L N 5.049 126.088 121.223 -0.307 0.000 2.272 24 L HA 0.302 4.642 4.340 0.001 0.000 0.289 24 L C -0.512 176.249 176.870 -0.182 0.000 1.032 24 L CA -0.900 53.761 54.840 -0.299 0.000 0.810 24 L CB 0.705 42.751 42.059 -0.022 0.000 1.205 24 L HN 0.645 8.875 8.230 -0.000 0.000 0.422 25 F N 2.356 122.323 119.950 0.027 0.000 2.666 25 F HA 0.173 4.701 4.527 0.001 0.000 0.362 25 F C 1.490 177.316 175.800 0.044 0.000 1.190 25 F CA -0.487 57.525 58.000 0.020 0.000 1.328 25 F CB -0.486 38.508 39.000 -0.010 0.000 1.682 25 F HN 0.587 8.887 8.300 -0.000 0.000 0.623 26 A N 0.437 123.365 122.820 0.181 0.000 2.121 26 A HA -0.182 4.138 4.320 0.001 0.000 0.218 26 A C 2.060 179.704 177.584 0.101 0.000 1.154 26 A CA 1.544 53.653 52.037 0.120 0.000 0.679 26 A CB -0.486 18.564 19.000 0.083 0.000 0.795 26 A HN 0.527 8.677 8.150 -0.000 0.000 0.458 27 D N -0.616 119.853 120.400 0.115 0.000 2.348 27 D HA -0.093 4.548 4.640 0.001 0.000 0.216 27 D C 1.380 177.713 176.300 0.054 0.000 0.970 27 D CA 0.886 54.929 54.000 0.072 0.000 0.889 27 D CB -0.049 40.788 40.800 0.063 0.000 0.912 27 D HN 0.346 8.716 8.370 -0.000 0.000 0.524 28 K N 0.092 120.539 120.400 0.079 0.000 2.344 28 K HA 0.144 4.465 4.320 0.001 0.000 0.200 28 K C 0.738 177.371 176.600 0.055 0.000 1.132 28 K CA 0.565 56.881 56.287 0.049 0.000 0.935 28 K CB 1.421 33.939 32.500 0.030 0.000 1.089 28 K HN 0.180 8.430 8.250 -0.000 0.000 0.496 29 V N 0.840 120.811 119.914 0.095 0.000 2.384 29 V HA 0.257 4.377 4.120 0.001 0.000 0.257 29 V C -2.219 173.922 176.094 0.078 0.000 0.969 29 V CA -1.494 60.853 62.300 0.079 0.000 0.910 29 V CB 1.206 33.093 31.823 0.108 0.000 1.150 29 V HN -0.121 8.069 8.190 -0.000 0.000 0.481 30 P HA -0.158 4.262 4.420 -0.000 0.000 0.217 30 P C 1.461 178.774 177.300 0.021 0.000 1.150 30 P CA 1.422 64.544 63.100 0.037 0.000 0.832 30 P CB 0.634 32.344 31.700 0.016 0.000 0.787 31 K N -0.462 119.930 120.400 -0.013 0.000 2.057 31 K HA -0.063 4.257 4.320 0.001 0.000 0.206 31 K C 1.999 178.597 176.600 -0.003 0.000 1.050 31 K CA 1.725 57.969 56.287 -0.072 0.000 0.935 31 K CB -0.363 32.003 32.500 -0.223 0.000 0.715 31 K HN 0.021 8.271 8.250 -0.000 0.000 0.439 32 T N 0.679 115.269 114.554 0.061 0.000 2.777 32 T HA -0.082 4.268 4.350 0.001 0.000 0.266 32 T C 1.883 176.502 174.700 -0.135 0.000 1.040 32 T CA 1.205 63.338 62.100 0.055 0.000 1.141 32 T CB -0.257 68.637 68.868 0.044 0.000 0.868 32 T HN 0.351 8.591 8.240 -0.000 0.000 0.444 33 A N 1.580 124.396 122.820 -0.007 0.000 1.902 33 A HA -0.129 4.191 4.320 0.001 0.000 0.217 33 A C 2.232 179.857 177.584 0.070 0.000 1.181 33 A CA 1.968 54.051 52.037 0.076 0.000 0.623 33 A CB -0.584 18.492 19.000 0.127 0.000 0.818 33 A HN 0.460 8.610 8.150 -0.000 0.000 0.443 34 E N 0.739 120.964 120.200 0.042 0.000 2.077 34 E HA -0.206 4.144 4.350 0.001 0.000 0.193 34 E C 1.801 178.368 176.600 -0.054 0.000 0.989 34 E CA 1.695 58.106 56.400 0.019 0.000 0.800 34 E CB -0.463 29.268 29.700 0.052 0.000 0.746 34 E HN 0.622 8.982 8.360 -0.000 0.000 0.452 35 N N -0.724 117.927 118.700 -0.083 0.000 2.069 35 N HA -0.190 4.550 4.740 0.001 0.000 0.191 35 N C 1.660 177.107 175.510 -0.105 0.000 1.031 35 N CA 1.630 54.548 53.050 -0.220 0.000 0.852 35 N CB -0.568 37.791 38.487 -0.213 0.000 1.018 35 N HN 0.275 8.655 8.380 -0.000 0.000 0.423 36 F N 1.192 121.052 119.950 -0.150 0.000 2.146 36 F HA 0.034 4.562 4.527 0.001 0.000 0.298 36 F C 2.585 178.370 175.800 -0.024 0.000 1.096 36 F CA 1.134 59.118 58.000 -0.027 0.000 1.275 36 F CB -0.299 38.690 39.000 -0.018 0.000 1.008 36 F HN 0.007 8.307 8.300 -0.000 0.000 0.480 37 R N 0.427 120.989 120.500 0.104 0.000 2.080 37 R HA -0.199 4.141 4.340 0.001 0.000 0.236 37 R C 2.351 178.556 176.300 -0.158 0.000 1.137 37 R CA 1.610 57.712 56.100 0.004 0.000 0.943 37 R CB -0.826 29.494 30.300 0.033 0.000 0.846 37 R HN 0.373 8.643 8.270 -0.000 0.000 0.431 38 A N 0.998 123.694 122.820 -0.206 0.000 1.933 38 A HA -0.114 4.206 4.320 0.001 0.000 0.218 38 A C 2.256 179.581 177.584 -0.432 0.000 1.175 38 A CA 1.157 53.016 52.037 -0.296 0.000 0.628 38 A CB -0.483 18.327 19.000 -0.316 0.000 0.814 38 A HN 0.358 8.508 8.150 -0.000 0.000 0.444 39 L N -0.435 120.469 121.223 -0.531 0.000 2.141 39 L HA -0.128 4.212 4.340 0.001 0.000 0.209 39 L C 2.680 179.100 176.870 -0.749 0.000 1.094 39 L CA 1.273 55.623 54.840 -0.818 0.000 0.763 39 L CB -0.310 41.036 42.059 -1.188 0.000 0.908 39 L HN 0.311 8.541 8.230 -0.000 0.000 0.437 40 S N -0.895 114.510 115.700 -0.492 0.000 2.406 40 S HA -0.132 4.338 4.470 0.001 0.000 0.228 40 S C 2.046 176.495 174.600 -0.252 0.000 1.020 40 S CA 1.652 59.702 58.200 -0.250 0.000 0.965 40 S CB -0.222 62.877 63.200 -0.167 0.000 0.798 40 S HN 0.635 8.945 8.310 -0.000 0.000 0.488 41 T N -1.579 112.822 114.554 -0.256 0.000 3.054 41 T HA 0.320 4.670 4.350 0.001 0.000 0.259 41 T C 1.619 176.177 174.700 -0.236 0.000 1.092 41 T CA 0.992 62.968 62.100 -0.207 0.000 1.121 41 T CB -0.223 68.550 68.868 -0.159 0.000 0.912 41 T HN 0.541 8.781 8.240 -0.000 0.000 0.489 42 G N 2.369 110.968 108.800 -0.334 0.000 2.148 42 G HA2 -0.348 3.612 3.960 0.001 0.000 0.254 42 G HA3 -0.348 3.612 3.960 0.001 0.000 0.254 42 G C 0.658 175.343 174.900 -0.358 0.000 0.981 42 G CA 0.640 45.517 45.100 -0.371 0.000 0.670 42 G HN 0.806 9.096 8.290 -0.000 0.000 0.528 43 E N -0.130 119.873 120.200 -0.327 0.000 2.333 43 E HA -0.086 4.265 4.350 0.001 0.000 0.198 43 E C 1.697 178.107 176.600 -0.317 0.000 1.007 43 E CA 0.996 57.237 56.400 -0.266 0.000 0.845 43 E CB -0.108 29.467 29.700 -0.208 0.000 0.766 43 E HN 0.348 8.708 8.360 -0.000 0.000 0.507 44 K N 0.024 120.119 120.400 -0.509 0.000 2.444 44 K HA 0.103 4.424 4.320 0.001 0.000 0.193 44 K C 1.230 177.511 176.600 -0.531 0.000 1.024 44 K CA 0.718 56.650 56.287 -0.593 0.000 1.077 44 K CB 0.844 32.778 32.500 -0.943 0.000 0.833 44 K HN 0.390 8.640 8.250 -0.000 0.000 0.517 45 G N 1.597 110.140 108.800 -0.429 0.000 2.176 45 G HA2 -0.239 3.722 3.960 0.001 0.000 0.232 45 G HA3 -0.239 3.722 3.960 0.001 0.000 0.232 45 G C -0.032 174.824 174.900 -0.074 0.000 0.986 45 G CA 0.234 45.226 45.100 -0.180 0.000 0.643 45 G HN 0.332 8.622 8.290 -0.000 0.000 0.522 46 F N -2.158 117.662 119.950 -0.216 0.000 2.686 46 F HA 0.886 5.413 4.527 0.000 0.000 0.311 46 F C 0.459 175.888 175.800 -0.619 0.000 1.128 46 F CA -0.640 57.166 58.000 -0.322 0.000 0.946 46 F CB 1.102 39.995 39.000 -0.178 0.000 1.336 46 F HN 1.189 9.489 8.300 -0.000 0.000 0.457 47 G N 0.066 108.389 108.800 -0.796 0.000 2.368 47 G HA2 0.120 4.081 3.960 0.001 0.000 0.269 47 G HA3 0.120 4.081 3.960 0.001 0.000 0.269 47 G C -1.287 173.088 174.900 -0.874 0.000 1.291 47 G CA -0.477 43.935 45.100 -1.147 0.000 0.903 47 G HN 0.626 8.916 8.290 -0.000 0.000 0.483 48 Y N 0.805 120.818 120.300 -0.477 0.000 2.457 48 Y HA 0.278 4.828 4.550 0.001 0.000 0.292 48 Y C 1.949 177.703 175.900 -0.243 0.000 1.125 48 Y CA 0.573 58.495 58.100 -0.298 0.000 1.254 48 Y CB 0.001 38.242 38.460 -0.365 0.000 1.012 48 Y HN 0.300 8.580 8.280 -0.000 0.000 0.555 49 K N 0.468 120.805 120.400 -0.104 0.000 2.472 49 K HA 0.138 4.458 4.320 0.001 0.000 0.280 49 K C 1.155 177.747 176.600 -0.014 0.000 1.028 49 K CA 1.079 57.320 56.287 -0.077 0.000 1.045 49 K CB -0.229 32.220 32.500 -0.086 0.000 0.902 49 K HN 0.549 8.799 8.250 -0.000 0.000 0.478 50 G N 2.314 111.116 108.800 0.003 0.000 2.179 50 G HA2 -0.314 3.647 3.960 0.001 0.000 0.260 50 G HA3 -0.314 3.647 3.960 0.001 0.000 0.260 50 G C 0.080 175.025 174.900 0.076 0.000 0.977 50 G CA 0.513 45.633 45.100 0.034 0.000 0.641 50 G HN 0.802 9.092 8.290 -0.000 0.000 0.533 51 S N -0.550 115.210 115.700 0.100 0.000 2.645 51 S HA 0.692 5.162 4.470 0.001 0.000 0.266 51 S C 0.791 175.450 174.600 0.099 0.000 1.258 51 S CA 0.069 58.376 58.200 0.178 0.000 0.990 51 S CB 1.823 65.166 63.200 0.240 0.000 0.967 51 S HN 1.812 10.122 8.310 -0.000 0.000 0.556 52 C N -0.043 119.336 119.300 0.131 0.000 2.595 52 C HA 0.826 5.286 4.460 0.001 0.000 0.338 52 C C -0.627 174.386 174.990 0.038 0.000 1.219 52 C CA -1.290 57.804 59.018 0.127 0.000 1.811 52 C CB -0.292 27.535 27.740 0.146 0.000 2.313 52 C HN 0.729 8.959 8.230 -0.000 0.000 0.499 53 F N 2.727 122.712 119.950 0.059 0.000 2.368 53 F HA 0.312 4.839 4.527 0.001 0.000 0.362 53 F C 2.031 177.831 175.800 -0.000 0.000 1.137 53 F CA -0.144 57.852 58.000 -0.007 0.000 1.161 53 F CB 0.166 39.161 39.000 -0.009 0.000 1.265 53 F HN 0.795 9.095 8.300 -0.000 0.000 0.530 54 H N 1.952 121.076 119.070 0.089 0.000 2.502 54 H HA 0.126 4.682 4.556 0.001 0.000 0.283 54 H C 0.406 175.785 175.328 0.084 0.000 1.015 54 H CA 0.335 56.429 56.048 0.077 0.000 1.298 54 H CB 0.371 30.157 29.762 0.041 0.000 1.411 54 H HN 0.462 8.742 8.280 -0.000 0.000 0.556 55 R N 0.788 121.109 120.500 -0.299 0.000 2.539 55 R HA 0.474 4.814 4.340 0.001 0.000 0.295 55 R C -1.750 174.498 176.300 -0.087 0.000 1.138 55 R CA -0.357 55.641 56.100 -0.171 0.000 0.936 55 R CB 1.065 31.206 30.300 -0.264 0.000 1.182 55 R HN 0.112 8.382 8.270 -0.000 0.000 0.459 56 I N 6.441 127.015 120.570 0.007 0.000 2.439 56 I HA 0.375 4.545 4.170 0.001 0.000 0.285 56 I C -0.536 175.613 176.117 0.052 0.000 1.021 56 I CA -0.755 60.562 61.300 0.028 0.000 1.091 56 I CB 2.090 40.125 38.000 0.058 0.000 1.242 56 I HN 0.516 8.726 8.210 -0.000 0.000 0.439 57 I N 8.265 128.872 120.570 0.062 0.000 2.390 57 I HA 0.326 4.496 4.170 0.001 0.000 0.283 57 I C -2.364 173.840 176.117 0.145 0.000 1.016 57 I CA -2.008 59.373 61.300 0.136 0.000 1.151 57 I CB 1.586 39.747 38.000 0.268 0.000 1.293 57 I HN 0.189 8.399 8.210 -0.000 0.000 0.458 58 P HA 0.066 4.486 4.420 -0.000 0.000 0.264 58 P C 0.916 178.289 177.300 0.122 0.000 1.193 58 P CA 0.668 63.820 63.100 0.087 0.000 0.763 58 P CB 0.661 32.389 31.700 0.048 0.000 0.810 59 G N 1.582 110.459 108.800 0.127 0.000 2.179 59 G HA2 -0.336 3.624 3.960 0.001 0.000 0.260 59 G HA3 -0.336 3.624 3.960 0.001 0.000 0.260 59 G C 0.283 175.350 174.900 0.279 0.000 0.977 59 G CA 0.296 45.490 45.100 0.157 0.000 0.641 59 G HN 0.518 8.808 8.290 -0.000 0.000 0.533 60 F N 0.490 120.498 119.950 0.095 0.000 2.199 60 F HA 0.743 5.270 4.527 0.000 0.000 0.244 60 F C 0.497 176.371 175.800 0.123 0.000 1.027 60 F CA 1.454 59.533 58.000 0.132 0.000 1.207 60 F CB 0.174 39.246 39.000 0.121 0.000 1.500 60 F HN 0.527 8.827 8.300 -0.000 0.000 0.622 61 M N -0.271 119.178 119.600 -0.251 0.000 2.895 61 M HA 0.493 4.973 4.480 0.001 0.000 0.271 61 M C -1.991 174.220 176.300 -0.148 0.000 1.174 61 M CA -1.113 54.010 55.300 -0.296 0.000 0.816 61 M CB 1.682 33.916 32.600 -0.611 0.000 1.647 61 M HN -0.038 8.252 8.290 -0.000 0.000 0.506 62 C N 1.474 120.768 119.300 -0.010 0.000 2.298 62 C HA 0.767 5.228 4.460 0.001 0.000 0.323 62 C C -0.524 174.585 174.990 0.199 0.000 1.284 62 C CA -0.354 58.710 59.018 0.076 0.000 1.577 62 C CB 0.913 28.656 27.740 0.004 0.000 2.249 62 C HN 0.849 9.079 8.230 -0.000 0.000 0.497 63 Q N 1.928 121.770 119.800 0.071 0.000 2.293 63 Q HA 0.665 5.006 4.340 0.001 0.000 0.261 63 Q C -0.018 175.751 176.000 -0.384 0.000 0.960 63 Q CA -0.035 55.674 55.803 -0.156 0.000 0.882 63 Q CB 1.637 30.203 28.738 -0.286 0.000 1.275 63 Q HN 0.995 9.265 8.270 -0.000 0.000 0.445 64 G N 0.260 108.538 108.800 -0.871 0.000 2.815 64 G HA2 0.570 4.530 3.960 0.001 0.000 0.305 64 G HA3 0.570 4.530 3.960 0.001 0.000 0.305 64 G C 0.131 174.481 174.900 -0.917 0.000 1.277 64 G CA -0.152 44.304 45.100 -1.074 0.000 0.795 64 G HN 1.071 9.361 8.290 -0.000 0.000 0.528 65 G N -0.710 107.805 108.800 -0.476 0.000 2.175 65 G HA2 -0.207 3.754 3.960 0.001 0.000 0.244 65 G HA3 -0.207 3.754 3.960 0.001 0.000 0.244 65 G C 0.174 175.278 174.900 0.339 0.000 0.982 65 G CA 0.742 45.965 45.100 0.205 0.000 0.641 65 G HN 0.944 9.234 8.290 -0.000 0.000 0.527 66 D N 0.872 121.324 120.400 0.087 0.000 2.522 66 D HA 0.427 5.068 4.640 0.001 0.000 0.218 66 D C 1.451 177.649 176.300 -0.170 0.000 1.149 66 D CA -0.909 53.026 54.000 -0.107 0.000 0.981 66 D CB -0.796 39.861 40.800 -0.238 0.000 1.041 66 D HN 0.374 8.744 8.370 -0.000 0.000 0.518 67 F N 0.789 120.692 119.950 -0.078 0.000 2.797 67 F HA 0.145 4.672 4.527 0.000 0.000 0.302 67 F C 1.694 177.296 175.800 -0.331 0.000 1.130 67 F CA 0.374 58.299 58.000 -0.124 0.000 1.387 67 F CB -0.397 38.636 39.000 0.054 0.000 1.107 67 F HN 0.144 8.444 8.300 -0.000 0.000 0.577 68 T N -3.072 111.070 114.554 -0.686 0.000 3.034 68 T HA 0.254 4.604 4.350 0.001 0.000 0.248 68 T C 1.729 176.132 174.700 -0.496 0.000 1.040 68 T CA -0.029 61.774 62.100 -0.496 0.000 1.107 68 T CB 0.049 68.645 68.868 -0.453 0.000 0.932 68 T HN 0.216 8.456 8.240 -0.000 0.000 0.474 69 R N -0.025 120.136 120.500 -0.566 0.000 2.453 69 R HA 0.208 4.548 4.340 0.001 0.000 0.233 69 R C 0.063 176.235 176.300 -0.214 0.000 0.895 69 R CA 0.313 56.226 56.100 -0.311 0.000 1.028 69 R CB -0.057 30.117 30.300 -0.210 0.000 1.255 69 R HN 0.584 8.854 8.270 -0.000 0.000 0.571 70 H N 1.014 120.006 119.070 -0.129 0.000 2.861 70 H HA -0.139 4.418 4.556 0.001 0.000 0.289 70 H C -0.091 175.128 175.328 -0.182 0.000 1.176 70 H CA 1.296 57.282 56.048 -0.103 0.000 1.146 70 H CB -1.857 27.891 29.762 -0.023 0.000 1.330 70 H HN 0.438 8.718 8.280 -0.000 0.000 0.379 71 N N -1.729 116.779 118.700 -0.319 0.000 2.039 71 N HA 0.228 4.968 4.740 0.001 0.000 0.228 71 N C 1.351 176.492 175.510 -0.616 0.000 1.369 71 N CA 0.728 53.558 53.050 -0.367 0.000 0.806 71 N CB 0.599 39.018 38.487 -0.114 0.000 1.190 71 N HN 0.390 8.770 8.380 -0.000 0.000 0.506 72 G N 0.024 108.302 108.800 -0.870 0.000 2.195 72 G HA2 -0.324 3.636 3.960 0.001 0.000 0.224 72 G HA3 -0.324 3.636 3.960 0.001 0.000 0.224 72 G C 0.886 175.677 174.900 -0.182 0.000 0.990 72 G CA 0.761 45.600 45.100 -0.435 0.000 0.639 72 G HN 0.784 9.074 8.290 -0.000 0.000 0.514 73 T N -1.565 112.873 114.554 -0.193 0.000 3.060 73 T HA 0.571 4.921 4.350 0.001 0.000 0.249 73 T C 1.338 175.950 174.700 -0.146 0.000 1.079 73 T CA 1.239 63.264 62.100 -0.125 0.000 1.013 73 T CB 0.932 69.741 68.868 -0.099 0.000 0.975 73 T HN 1.403 9.643 8.240 -0.000 0.000 0.518 74 G N -0.295 108.380 108.800 -0.209 0.000 3.212 74 G HA2 0.653 4.613 3.960 0.001 0.000 0.188 74 G HA3 0.653 4.613 3.960 0.001 0.000 0.188 74 G C 0.190 174.910 174.900 -0.301 0.000 1.254 74 G CA -0.443 44.502 45.100 -0.259 0.000 0.957 74 G HN 1.065 9.355 8.290 -0.000 0.000 0.596 75 G N -1.025 107.473 108.800 -0.502 0.000 2.758 75 G HA2 0.382 4.342 3.960 0.001 0.000 0.686 75 G HA3 0.382 4.342 3.960 0.001 0.000 0.686 75 G C -0.465 174.182 174.900 -0.422 0.000 1.389 75 G CA 0.268 44.950 45.100 -0.695 0.000 0.845 75 G HN 1.403 9.693 8.290 -0.000 0.000 0.572 76 K N -1.391 118.803 120.400 -0.344 0.000 2.555 76 K HA 0.811 5.131 4.320 0.001 0.000 0.279 76 K C 0.082 176.775 176.600 0.155 0.000 0.986 76 K CA -0.307 55.935 56.287 -0.075 0.000 0.880 76 K CB 1.645 34.041 32.500 -0.172 0.000 1.474 76 K HN 1.587 9.838 8.250 -0.000 0.000 0.433 77 S N 0.227 116.034 115.700 0.178 0.000 2.693 77 S HA 0.268 4.738 4.470 0.001 0.000 0.276 77 S C 1.366 176.003 174.600 0.060 0.000 1.192 77 S CA -0.728 57.578 58.200 0.176 0.000 0.994 77 S CB 0.277 63.677 63.200 0.334 0.000 1.012 77 S HN 0.790 9.100 8.310 -0.000 0.000 0.550 78 I N -1.689 118.740 120.570 -0.235 0.000 3.001 78 I HA 0.073 4.243 4.170 0.001 0.000 0.268 78 I C 0.734 176.639 176.117 -0.353 0.000 1.267 78 I CA 0.730 61.850 61.300 -0.299 0.000 1.472 78 I CB -0.542 37.119 38.000 -0.565 0.000 1.089 78 I HN 0.605 8.815 8.210 -0.000 0.000 0.468 79 Y N 2.139 122.424 120.300 -0.025 0.000 2.462 79 Y HA 0.611 5.162 4.550 0.001 0.000 0.261 79 Y C 1.354 177.273 175.900 0.032 0.000 1.146 79 Y CA -0.209 57.868 58.100 -0.038 0.000 1.283 79 Y CB -0.134 38.242 38.460 -0.140 0.000 1.090 79 Y HN 0.353 8.633 8.280 -0.000 0.000 0.526 80 G N 0.501 109.391 108.800 0.151 0.000 2.334 80 G HA2 -0.128 3.833 3.960 0.001 0.000 0.315 80 G HA3 -0.128 3.833 3.960 0.001 0.000 0.315 80 G C 0.395 175.362 174.900 0.112 0.000 1.284 80 G CA -0.233 44.935 45.100 0.115 0.000 0.985 80 G HN 0.191 8.481 8.290 -0.000 0.000 0.504 81 E N 0.041 120.282 120.200 0.069 0.000 2.160 81 E HA -0.041 4.309 4.350 0.001 0.000 0.195 81 E C 0.863 177.516 176.600 0.088 0.000 0.991 81 E CA 1.571 57.996 56.400 0.041 0.000 0.810 81 E CB -0.217 29.487 29.700 0.007 0.000 0.742 81 E HN 0.774 9.134 8.360 -0.000 0.000 0.466 82 K N -0.489 119.998 120.400 0.145 0.000 2.575 82 K HA 0.449 4.769 4.320 0.001 0.000 0.279 82 K C -1.207 175.569 176.600 0.293 0.000 0.969 82 K CA -0.980 55.409 56.287 0.171 0.000 0.868 82 K CB 1.379 33.914 32.500 0.059 0.000 1.457 82 K HN 0.074 8.324 8.250 -0.000 0.000 0.426 83 F N -1.308 118.695 119.950 0.089 0.000 2.643 83 F HA 0.493 5.020 4.527 0.000 0.000 0.314 83 F C -0.488 175.330 175.800 0.030 0.000 1.096 83 F CA -1.115 56.924 58.000 0.064 0.000 0.953 83 F CB 1.107 40.169 39.000 0.103 0.000 1.345 83 F HN 0.608 8.908 8.300 -0.000 0.000 0.468 84 E N 0.432 120.667 120.200 0.059 0.000 2.408 84 E HA 0.054 4.404 4.350 0.001 0.000 0.259 84 E C -1.017 175.495 176.600 -0.147 0.000 1.110 84 E CA -0.274 56.098 56.400 -0.046 0.000 0.929 84 E CB 0.253 29.962 29.700 0.016 0.000 0.971 84 E HN 0.597 8.957 8.360 -0.000 0.000 0.438 85 D N 2.106 122.416 120.400 -0.149 0.000 2.363 85 D HA -0.032 4.608 4.640 0.001 0.000 0.263 85 D C 0.839 176.994 176.300 -0.242 0.000 1.258 85 D CA 0.238 54.090 54.000 -0.247 0.000 0.907 85 D CB 0.775 41.434 40.800 -0.234 0.000 1.107 85 D HN 0.615 8.985 8.370 -0.000 0.000 0.495 86 E N 2.699 122.787 120.200 -0.186 0.000 2.017 86 E HA -0.227 4.123 4.350 0.001 0.000 0.193 86 E C 0.139 176.623 176.600 -0.192 0.000 0.997 86 E CA 1.182 57.516 56.400 -0.111 0.000 0.804 86 E CB 0.309 29.995 29.700 -0.023 0.000 0.757 86 E HN 0.666 9.026 8.360 -0.000 0.000 0.448 87 N N -3.139 115.360 118.700 -0.336 0.000 3.227 87 N HA 0.101 4.841 4.740 0.001 0.000 0.241 87 N C -1.408 173.773 175.510 -0.548 0.000 1.480 87 N CA -0.652 52.186 53.050 -0.353 0.000 0.886 87 N CB -0.009 38.412 38.487 -0.110 0.000 1.406 87 N HN -0.061 8.319 8.380 -0.000 0.000 0.514 88 F N 0.050 120.027 119.950 0.045 0.000 2.908 88 F HA 0.536 5.064 4.527 0.000 0.000 0.328 88 F C 1.152 176.969 175.800 0.029 0.000 1.211 88 F CA -0.707 57.322 58.000 0.049 0.000 1.291 88 F CB -0.277 38.759 39.000 0.059 0.000 0.962 88 F HN 0.437 8.737 8.300 -0.000 0.000 0.505 89 I N -0.141 120.494 120.570 0.108 0.000 2.163 89 I HA -0.230 3.940 4.170 0.001 0.000 0.243 89 I C 0.991 177.133 176.117 0.040 0.000 1.085 89 I CA 1.311 62.647 61.300 0.061 0.000 1.347 89 I CB -0.103 37.907 38.000 0.016 0.000 1.044 89 I HN 0.015 8.225 8.210 -0.000 0.000 0.408 90 L N 1.247 122.485 121.223 0.026 0.000 2.357 90 L HA 0.303 4.643 4.340 0.001 0.000 0.273 90 L C -0.066 176.797 176.870 -0.012 0.000 1.080 90 L CA -0.555 54.268 54.840 -0.028 0.000 0.803 90 L CB 0.685 42.703 42.059 -0.068 0.000 1.174 90 L HN 0.004 8.234 8.230 -0.000 0.000 0.443 91 K N 0.167 120.540 120.400 -0.046 0.000 2.306 91 K HA 0.402 4.722 4.320 0.001 0.000 0.236 91 K C -0.877 175.660 176.600 -0.105 0.000 1.013 91 K CA -0.986 55.290 56.287 -0.018 0.000 0.857 91 K CB 1.134 33.659 32.500 0.042 0.000 1.214 91 K HN 0.399 8.649 8.250 -0.000 0.000 0.449 92 H N 0.891 119.967 119.070 0.010 0.000 3.109 92 H HA 0.063 4.620 4.556 0.001 0.000 0.266 92 H C 0.935 176.251 175.328 -0.019 0.000 1.334 92 H CA 0.104 56.142 56.048 -0.018 0.000 1.456 92 H CB -0.085 29.644 29.762 -0.055 0.000 1.587 92 H HN 0.631 8.911 8.280 -0.000 0.000 0.500 93 T N -0.595 113.991 114.554 0.053 0.000 3.051 93 T HA 0.339 4.690 4.350 0.001 0.000 0.255 93 T C 1.127 175.856 174.700 0.049 0.000 1.085 93 T CA 0.336 62.461 62.100 0.041 0.000 1.109 93 T CB 0.507 69.382 68.868 0.011 0.000 0.921 93 T HN 0.618 8.858 8.240 -0.000 0.000 0.488 94 G N 0.940 109.774 108.800 0.056 0.000 2.321 94 G HA2 0.485 4.445 3.960 0.001 0.000 0.296 94 G HA3 0.485 4.445 3.960 0.001 0.000 0.296 94 G C -3.343 171.594 174.900 0.063 0.000 1.287 94 G CA -1.127 44.010 45.100 0.061 0.000 0.846 94 G HN -0.023 8.267 8.290 -0.000 0.000 0.508 95 P HA 0.342 4.762 4.420 -0.000 0.000 0.267 95 P C 1.053 178.378 177.300 0.042 0.000 1.200 95 P CA 2.091 65.227 63.100 0.060 0.000 0.772 95 P CB 0.922 32.654 31.700 0.053 0.000 0.855 96 G N 1.895 110.719 108.800 0.040 0.000 2.241 96 G HA2 -0.217 3.743 3.960 0.001 0.000 0.244 96 G HA3 -0.217 3.743 3.960 0.001 0.000 0.244 96 G C 0.298 175.194 174.900 -0.006 0.000 0.998 96 G CA -0.472 44.645 45.100 0.029 0.000 0.621 96 G HN 0.474 8.764 8.290 -0.000 0.000 0.519 97 I N 1.159 121.714 120.570 -0.025 0.000 2.710 97 I HA 0.245 4.415 4.170 0.001 0.000 0.286 97 I C 0.495 176.452 176.117 -0.266 0.000 1.181 97 I CA -0.062 61.172 61.300 -0.111 0.000 1.430 97 I CB 0.985 38.943 38.000 -0.071 0.000 1.367 97 I HN 0.203 8.413 8.210 -0.000 0.000 0.577 98 L N 7.002 127.928 121.223 -0.495 0.000 2.305 98 L HA 0.463 4.803 4.340 0.001 0.000 0.284 98 L C -0.211 176.015 176.870 -1.073 0.000 1.013 98 L CA 0.377 54.710 54.840 -0.845 0.000 0.819 98 L CB 1.433 42.770 42.059 -1.204 0.000 1.227 98 L HN 0.629 8.859 8.230 -0.000 0.000 0.417 99 S N 4.948 120.073 115.700 -0.957 0.000 2.588 99 S HA 0.696 5.166 4.470 0.001 0.000 0.275 99 S C -0.852 173.653 174.600 -0.159 0.000 1.130 99 S CA -0.829 56.988 58.200 -0.638 0.000 0.855 99 S CB 1.172 63.900 63.200 -0.786 0.000 1.116 99 S HN 0.535 8.845 8.310 -0.000 0.000 0.472 100 M N 3.292 123.123 119.600 0.384 0.000 2.162 100 M HA 0.391 4.872 4.480 0.001 0.000 0.356 100 M C 0.522 177.254 176.300 0.720 0.000 1.303 100 M CA -0.345 55.261 55.300 0.511 0.000 1.116 100 M CB 0.259 33.056 32.600 0.328 0.000 1.632 100 M HN 0.800 9.090 8.290 -0.000 0.000 0.469 101 A N 4.925 128.146 122.820 0.670 0.000 2.386 101 A HA 0.558 4.878 4.320 0.001 0.000 0.248 101 A C 0.225 178.047 177.584 0.397 0.000 1.082 101 A CA -0.277 52.109 52.037 0.581 0.000 0.789 101 A CB 0.150 19.377 19.000 0.378 0.000 1.025 101 A HN 0.965 9.115 8.150 -0.000 0.000 0.490 102 N N -1.583 117.316 118.700 0.333 0.000 3.243 102 N HA 0.613 5.354 4.740 0.001 0.000 0.280 102 N C -0.781 174.800 175.510 0.117 0.000 1.545 102 N CA -0.100 53.041 53.050 0.151 0.000 0.854 102 N CB 1.228 39.743 38.487 0.046 0.000 1.612 102 N HN 0.722 9.102 8.380 -0.000 0.000 0.577 103 A N -0.923 121.931 122.820 0.056 0.000 2.855 103 A HA 0.802 5.122 4.320 0.001 0.000 0.301 103 A C 0.673 178.271 177.584 0.023 0.000 1.076 103 A CA 0.166 52.231 52.037 0.046 0.000 1.004 103 A CB -1.287 17.733 19.000 0.033 0.000 1.152 103 A HN 1.655 9.805 8.150 -0.000 0.000 0.531 104 G N 0.012 108.816 108.800 0.006 0.000 2.498 104 G HA2 0.073 4.034 3.960 0.001 0.000 0.651 104 G HA3 0.073 4.034 3.960 0.001 0.000 0.651 104 G C -3.368 171.524 174.900 -0.014 0.000 1.284 104 G CA -0.793 44.303 45.100 -0.007 0.000 0.950 104 G HN 0.179 8.469 8.290 -0.000 0.000 0.511 105 P HA 0.208 4.628 4.420 -0.000 0.000 0.265 105 P C 0.129 177.434 177.300 0.009 0.000 1.193 105 P CA 0.488 63.603 63.100 0.026 0.000 0.765 105 P CB 0.162 31.884 31.700 0.037 0.000 0.823 106 N N 0.345 119.044 118.700 -0.003 0.000 2.725 106 N HA -0.146 4.594 4.740 0.001 0.000 0.251 106 N C -0.096 175.378 175.510 -0.059 0.000 1.031 106 N CA 1.539 54.563 53.050 -0.044 0.000 0.720 106 N CB -1.982 36.499 38.487 -0.010 0.000 0.930 106 N HN 0.598 8.978 8.380 -0.000 0.000 0.543 107 T N -4.026 110.481 114.554 -0.079 0.000 3.442 107 T HA 0.136 4.486 4.350 0.001 0.000 0.295 107 T C 0.143 174.782 174.700 -0.101 0.000 1.007 107 T CA -0.653 61.410 62.100 -0.061 0.000 0.962 107 T CB 0.302 69.159 68.868 -0.018 0.000 1.187 107 T HN 0.061 8.301 8.240 -0.000 0.000 0.490 108 N N 1.487 120.022 118.700 -0.275 0.000 2.454 108 N HA 0.332 5.072 4.740 0.001 0.000 0.260 108 N C 0.802 176.210 175.510 -0.170 0.000 1.218 108 N CA 0.537 53.360 53.050 -0.378 0.000 0.904 108 N CB 1.607 39.492 38.487 -1.002 0.000 1.065 108 N HN 0.591 8.971 8.380 -0.000 0.000 0.462 109 G N 0.551 109.390 108.800 0.066 0.000 2.851 109 G HA2 0.061 4.021 3.960 0.001 0.000 0.208 109 G HA3 0.061 4.021 3.960 0.001 0.000 0.208 109 G C 0.612 175.707 174.900 0.325 0.000 1.894 109 G CA 0.047 45.264 45.100 0.194 0.000 0.732 109 G HN 0.537 8.827 8.290 -0.000 0.000 0.802 110 S N -0.957 114.929 115.700 0.311 0.000 2.687 110 S HA 0.302 4.772 4.470 0.001 0.000 0.247 110 S C 0.546 175.534 174.600 0.646 0.000 1.050 110 S CA -0.186 58.319 58.200 0.508 0.000 1.063 110 S CB 0.310 63.861 63.200 0.586 0.000 1.039 110 S HN 0.374 8.684 8.310 -0.000 0.000 0.580 111 Q N 1.265 121.314 119.800 0.415 0.000 2.314 111 Q HA 0.559 4.900 4.340 0.001 0.000 0.258 111 Q C -0.821 175.459 176.000 0.468 0.000 0.954 111 Q CA -0.243 55.766 55.803 0.343 0.000 0.890 111 Q CB 0.710 29.567 28.738 0.199 0.000 1.210 111 Q HN 0.641 8.911 8.270 -0.000 0.000 0.410 112 F N 0.020 120.153 119.950 0.305 0.000 2.692 112 F HA 0.792 5.319 4.527 0.001 0.000 0.320 112 F C -1.358 174.637 175.800 0.324 0.000 1.123 112 F CA -1.744 56.446 58.000 0.315 0.000 0.961 112 F CB 1.043 40.234 39.000 0.317 0.000 1.383 112 F HN 0.386 8.686 8.300 -0.000 0.000 0.483 113 F N -0.235 119.837 119.950 0.204 0.000 2.601 113 F HA 0.813 5.340 4.527 0.001 0.000 0.309 113 F C -1.686 174.197 175.800 0.138 0.000 1.089 113 F CA -2.019 56.013 58.000 0.053 0.000 0.940 113 F CB 1.222 40.152 39.000 -0.118 0.000 1.273 113 F HN 0.457 8.757 8.300 -0.000 0.000 0.450 114 I N 2.849 123.577 120.570 0.263 0.000 2.321 114 I HA 0.330 4.500 4.170 0.001 0.000 0.291 114 I C -0.433 175.762 176.117 0.130 0.000 0.998 114 I CA -0.575 60.810 61.300 0.143 0.000 1.227 114 I CB 1.052 39.211 38.000 0.264 0.000 1.368 114 I HN 0.687 8.897 8.210 -0.000 0.000 0.466 115 C N 3.915 123.268 119.300 0.089 0.000 2.637 115 C HA 0.201 4.661 4.460 0.001 0.000 0.418 115 C C 1.754 176.798 174.990 0.091 0.000 1.319 115 C CA -0.289 58.799 59.018 0.118 0.000 1.949 115 C CB 0.093 27.915 27.740 0.137 0.000 2.639 115 C HN 0.879 9.109 8.230 -0.000 0.000 0.594 116 T N -1.265 113.349 114.554 0.100 0.000 3.085 116 T HA 0.534 4.884 4.350 0.001 0.000 0.264 116 T C 0.059 174.831 174.700 0.121 0.000 1.019 116 T CA 0.328 62.486 62.100 0.095 0.000 0.910 116 T CB 0.097 69.014 68.868 0.082 0.000 1.059 116 T HN 1.023 9.263 8.240 -0.000 0.000 0.542 117 A N 0.873 123.785 122.820 0.154 0.000 2.602 117 A HA 0.679 4.999 4.320 0.001 0.000 0.290 117 A C -0.947 176.724 177.584 0.146 0.000 1.114 117 A CA -1.155 50.980 52.037 0.163 0.000 0.683 117 A CB 1.148 20.283 19.000 0.226 0.000 1.281 117 A HN 0.244 8.394 8.150 -0.000 0.000 0.416 118 K N 0.896 121.371 120.400 0.125 0.000 2.447 118 K HA 0.256 4.577 4.320 0.001 0.000 0.281 118 K C -0.034 176.580 176.600 0.023 0.000 1.031 118 K CA 1.034 57.375 56.287 0.089 0.000 1.019 118 K CB 0.136 32.694 32.500 0.096 0.000 0.918 118 K HN 0.738 8.988 8.250 -0.000 0.000 0.476 119 T N 0.808 115.259 114.554 -0.172 0.000 3.377 119 T HA 0.134 4.484 4.350 0.001 0.000 0.270 119 T C 0.767 174.960 174.700 -0.846 0.000 1.586 119 T CA -0.727 60.835 62.100 -0.897 0.000 1.487 119 T CB 0.721 69.112 68.868 -0.794 0.000 0.994 119 T HN 0.761 9.001 8.240 -0.000 0.000 0.689 120 E N 0.910 120.915 120.200 -0.326 0.000 2.160 120 E HA -0.159 4.191 4.350 0.001 0.000 0.195 120 E C 1.274 177.845 176.600 -0.049 0.000 0.991 120 E CA 1.680 58.043 56.400 -0.062 0.000 0.810 120 E CB -0.108 29.656 29.700 0.106 0.000 0.742 120 E HN 0.983 9.343 8.360 -0.000 0.000 0.466 121 W N -0.147 121.143 121.300 -0.016 0.000 2.538 121 W HA -0.012 4.649 4.660 0.001 0.000 0.254 121 W C 1.114 177.611 176.519 -0.036 0.000 1.249 121 W CA 0.220 57.545 57.345 -0.033 0.000 1.253 121 W CB -0.328 29.095 29.460 -0.062 0.000 1.130 121 W HN -0.039 8.141 8.180 -0.000 0.000 0.618 122 L N 0.808 121.717 121.223 -0.523 0.000 2.554 122 L HA 0.120 4.460 4.340 0.001 0.000 0.225 122 L C 0.338 177.162 176.870 -0.076 0.000 1.104 122 L CA -0.178 54.431 54.840 -0.386 0.000 0.866 122 L CB -0.731 40.802 42.059 -0.876 0.000 1.047 122 L HN -0.249 7.981 8.230 -0.000 0.000 0.468 123 D N 1.232 121.647 120.400 0.025 0.000 2.533 123 D HA 0.194 4.835 4.640 0.001 0.000 0.236 123 D C 1.312 177.618 176.300 0.010 0.000 1.137 123 D CA 1.484 55.600 54.000 0.194 0.000 0.867 123 D CB 0.923 41.804 40.800 0.134 0.000 1.170 123 D HN 0.290 8.660 8.370 -0.000 0.000 0.474 124 G N 2.225 110.952 108.800 -0.120 0.000 2.205 124 G HA2 -0.399 3.562 3.960 0.001 0.000 0.261 124 G HA3 -0.399 3.562 3.960 0.001 0.000 0.261 124 G C 1.189 175.408 174.900 -1.135 0.000 0.980 124 G CA 0.772 45.448 45.100 -0.707 0.000 0.632 124 G HN 0.509 8.799 8.290 -0.000 0.000 0.533 125 K N -0.379 119.771 120.400 -0.416 0.000 2.399 125 K HA 0.288 4.608 4.320 0.001 0.000 0.196 125 K C 0.628 177.208 176.600 -0.033 0.000 1.117 125 K CA 0.322 56.467 56.287 -0.238 0.000 0.965 125 K CB 0.423 32.886 32.500 -0.062 0.000 0.983 125 K HN 0.568 8.818 8.250 -0.000 0.000 0.531 126 H N -0.027 119.299 119.070 0.426 0.000 2.589 126 H HA 0.284 4.841 4.556 0.001 0.000 0.351 126 H C -0.965 174.728 175.328 0.608 0.000 1.074 126 H CA -0.922 55.468 56.048 0.570 0.000 1.203 126 H CB 2.049 32.190 29.762 0.632 0.000 1.558 126 H HN -0.270 8.010 8.280 -0.000 0.000 0.522 127 V N 4.516 124.726 119.914 0.493 0.000 2.405 127 V HA -0.005 4.115 4.120 0.001 0.000 0.264 127 V C 0.591 176.843 176.094 0.263 0.000 1.048 127 V CA -0.350 62.103 62.300 0.256 0.000 0.966 127 V CB 0.609 32.450 31.823 0.029 0.000 1.015 127 V HN 0.423 8.613 8.190 -0.000 0.000 0.477 128 V N 7.257 127.235 119.914 0.106 0.000 2.555 128 V HA 0.211 4.331 4.120 0.001 0.000 0.286 128 V C 0.568 176.740 176.094 0.129 0.000 1.044 128 V CA 0.349 62.613 62.300 -0.059 0.000 1.026 128 V CB 0.641 32.318 31.823 -0.244 0.000 0.981 128 V HN 0.946 9.136 8.190 -0.000 0.000 0.480 129 F N 1.760 121.671 119.950 -0.065 0.000 2.974 129 F HA 0.781 5.309 4.527 0.000 0.000 0.357 129 F C 0.408 176.074 175.800 -0.222 0.000 1.114 129 F CA 0.065 58.041 58.000 -0.039 0.000 1.099 129 F CB 0.171 39.119 39.000 -0.086 0.000 1.205 129 F HN 0.588 8.888 8.300 -0.000 0.000 0.535 130 G N 0.680 109.005 108.800 -0.791 0.000 2.559 130 G HA2 0.521 4.481 3.960 0.001 0.000 0.291 130 G HA3 0.521 4.481 3.960 0.001 0.000 0.291 130 G C -2.317 172.112 174.900 -0.785 0.000 1.424 130 G CA -1.047 43.347 45.100 -1.177 0.000 0.786 130 G HN 0.260 8.550 8.290 -0.000 0.000 0.485 131 K N -0.211 119.794 120.400 -0.657 0.000 2.542 131 K HA 0.560 4.880 4.320 0.001 0.000 0.259 131 K C -0.610 175.946 176.600 -0.074 0.000 0.932 131 K CA -0.668 55.496 56.287 -0.205 0.000 0.820 131 K CB 2.558 35.094 32.500 0.060 0.000 1.345 131 K HN 0.438 8.688 8.250 -0.000 0.000 0.432 132 V N 4.922 124.849 119.914 0.022 0.000 2.617 132 V HA -0.048 4.072 4.120 0.001 0.000 0.304 132 V C 1.074 177.111 176.094 -0.095 0.000 1.040 132 V CA 0.723 62.987 62.300 -0.060 0.000 1.149 132 V CB 1.031 32.816 31.823 -0.063 0.000 0.914 132 V HN 0.837 9.027 8.190 -0.000 0.000 0.487 133 K N 2.629 122.934 120.400 -0.158 0.000 2.157 133 K HA 0.231 4.551 4.320 0.001 0.000 0.207 133 K C 0.419 176.960 176.600 -0.099 0.000 1.030 133 K CA 0.436 56.663 56.287 -0.100 0.000 0.965 133 K CB 0.333 32.777 32.500 -0.093 0.000 0.877 133 K HN 0.735 8.985 8.250 -0.000 0.000 0.460 134 E N -1.312 118.804 120.200 -0.140 0.000 2.312 134 E HA 0.351 4.701 4.350 0.001 0.000 0.267 134 E C -0.709 175.810 176.600 -0.135 0.000 0.894 134 E CA -0.230 56.105 56.400 -0.109 0.000 0.773 134 E CB 2.029 31.676 29.700 -0.088 0.000 1.241 134 E HN 0.405 8.765 8.360 -0.000 0.000 0.432 135 G N 1.883 110.630 108.800 -0.088 0.000 2.149 135 G HA2 -0.288 3.673 3.960 0.001 0.000 0.235 135 G HA3 -0.288 3.673 3.960 0.001 0.000 0.235 135 G C 0.627 175.487 174.900 -0.067 0.000 1.018 135 G CA 0.488 45.543 45.100 -0.074 0.000 0.728 135 G HN 0.498 8.788 8.290 -0.000 0.000 0.508 136 M N 1.873 121.439 119.600 -0.057 0.000 2.202 136 M HA -0.066 4.415 4.480 0.001 0.000 0.262 136 M C 2.473 178.765 176.300 -0.012 0.000 1.063 136 M CA 2.477 57.759 55.300 -0.031 0.000 1.097 136 M CB -0.501 32.087 32.600 -0.019 0.000 1.382 136 M HN 0.587 8.877 8.290 -0.000 0.000 0.413 137 N N 0.481 119.175 118.700 -0.011 0.000 2.205 137 N HA -0.196 4.545 4.740 0.001 0.000 0.186 137 N C 1.461 176.976 175.510 0.009 0.000 1.015 137 N CA 1.855 54.905 53.050 0.000 0.000 0.862 137 N CB -0.853 37.634 38.487 -0.000 0.000 0.986 137 N HN 0.377 8.757 8.380 -0.000 0.000 0.429 138 I N 1.072 121.645 120.570 0.004 0.000 2.252 138 I HA -0.111 4.060 4.170 0.001 0.000 0.245 138 I C 2.458 178.585 176.117 0.017 0.000 1.102 138 I CA 0.435 61.746 61.300 0.018 0.000 1.385 138 I CB -1.181 36.828 38.000 0.015 0.000 1.064 138 I HN -0.037 8.173 8.210 -0.000 0.000 0.414 139 V N 1.119 121.034 119.914 0.003 0.000 2.287 139 V HA -0.271 3.849 4.120 0.001 0.000 0.248 139 V C 2.472 178.571 176.094 0.008 0.000 1.053 139 V CA 1.781 64.079 62.300 -0.002 0.000 1.027 139 V CB -0.799 31.035 31.823 0.017 0.000 0.646 139 V HN 0.401 8.591 8.190 -0.000 0.000 0.447 140 E N 0.186 120.395 120.200 0.016 0.000 2.118 140 E HA -0.207 4.143 4.350 0.001 0.000 0.195 140 E C 2.296 178.910 176.600 0.022 0.000 0.992 140 E CA 1.364 57.775 56.400 0.017 0.000 0.804 140 E CB -0.355 29.353 29.700 0.013 0.000 0.741 140 E HN 0.621 8.981 8.360 -0.000 0.000 0.458 141 A N 0.622 123.467 122.820 0.042 0.000 1.930 141 A HA -0.160 4.160 4.320 0.001 0.000 0.217 141 A C 2.102 179.799 177.584 0.188 0.000 1.175 141 A CA 1.162 53.250 52.037 0.086 0.000 0.627 141 A CB -0.367 18.697 19.000 0.107 0.000 0.815 141 A HN 0.147 8.297 8.150 -0.000 0.000 0.443 142 M N -1.028 118.660 119.600 0.146 0.000 2.159 142 M HA -0.173 4.307 4.480 0.001 0.000 0.263 142 M C 2.115 178.528 176.300 0.187 0.000 1.063 142 M CA 1.723 57.125 55.300 0.170 0.000 1.110 142 M CB -0.264 32.301 32.600 -0.058 0.000 1.374 142 M HN 0.555 8.845 8.290 -0.000 0.000 0.411 143 E N 0.152 120.396 120.200 0.072 0.000 2.160 143 E HA -0.219 4.131 4.350 0.001 0.000 0.195 143 E C 1.829 178.438 176.600 0.014 0.000 0.991 143 E CA 1.131 57.554 56.400 0.040 0.000 0.810 143 E CB 0.123 29.836 29.700 0.022 0.000 0.742 143 E HN 0.328 8.688 8.360 -0.000 0.000 0.466 144 R N -0.931 119.526 120.500 -0.072 0.000 2.285 144 R HA -0.076 4.264 4.340 0.001 0.000 0.213 144 R C 1.133 177.216 176.300 -0.362 0.000 1.068 144 R CA 0.723 56.671 56.100 -0.252 0.000 1.004 144 R CB 0.001 30.063 30.300 -0.398 0.000 0.873 144 R HN 0.163 8.433 8.270 -0.000 0.000 0.467 145 F N -1.373 118.580 119.950 0.004 0.000 2.727 145 F HA 0.312 4.839 4.527 0.001 0.000 0.302 145 F C 1.624 177.435 175.800 0.018 0.000 1.097 145 F CA -0.166 57.841 58.000 0.011 0.000 1.330 145 F CB 0.035 39.041 39.000 0.011 0.000 1.084 145 F HN -0.029 8.271 8.300 -0.000 0.000 0.578 146 G N -0.198 108.685 108.800 0.138 0.000 2.525 146 G HA2 0.516 4.476 3.960 0.001 0.000 0.287 146 G HA3 0.516 4.476 3.960 0.001 0.000 0.287 146 G C -0.494 174.446 174.900 0.067 0.000 1.350 146 G CA 0.050 45.210 45.100 0.100 0.000 1.039 146 G HN 0.204 8.494 8.290 -0.000 0.000 0.513 147 S N -2.486 113.252 115.700 0.064 0.000 2.643 147 S HA 0.417 4.887 4.470 0.001 0.000 0.270 147 S C 0.694 175.327 174.600 0.056 0.000 1.166 147 S CA -0.661 57.569 58.200 0.050 0.000 0.815 147 S CB 1.922 65.150 63.200 0.048 0.000 1.139 147 S HN 0.491 8.801 8.310 -0.000 0.000 0.472 148 R N 1.812 122.338 120.500 0.044 0.000 2.127 148 R HA -0.074 4.266 4.340 0.001 0.000 0.238 148 R C 1.367 177.696 176.300 0.049 0.000 1.134 148 R CA 2.523 58.649 56.100 0.043 0.000 0.975 148 R CB -1.230 29.082 30.300 0.021 0.000 0.865 148 R HN 0.856 9.126 8.270 -0.000 0.000 0.447 149 N N -1.520 117.208 118.700 0.046 0.000 2.336 149 N HA 0.140 4.881 4.740 0.001 0.000 0.189 149 N C 0.942 176.489 175.510 0.063 0.000 1.113 149 N CA 0.747 53.826 53.050 0.049 0.000 0.858 149 N CB 0.500 39.010 38.487 0.038 0.000 0.970 149 N HN 0.282 8.662 8.380 -0.000 0.000 0.471 150 G N -0.204 108.637 108.800 0.069 0.000 2.279 150 G HA2 -0.312 3.648 3.960 0.001 0.000 0.223 150 G HA3 -0.312 3.648 3.960 0.001 0.000 0.223 150 G C -0.034 174.907 174.900 0.069 0.000 1.015 150 G CA 0.074 45.214 45.100 0.067 0.000 0.621 150 G HN 0.550 8.840 8.290 -0.000 0.000 0.506 151 K N 2.472 122.915 120.400 0.072 0.000 2.489 151 K HA 0.350 4.670 4.320 0.001 0.000 0.278 151 K C 0.578 177.230 176.600 0.087 0.000 1.000 151 K CA 0.967 57.301 56.287 0.078 0.000 1.012 151 K CB 0.102 32.643 32.500 0.067 0.000 0.903 151 K HN 0.481 8.731 8.250 -0.000 0.000 0.485 152 T N 0.247 114.860 114.554 0.099 0.000 2.829 152 T HA 0.144 4.494 4.350 0.001 0.000 0.282 152 T C 1.179 175.951 174.700 0.121 0.000 0.990 152 T CA -0.598 61.576 62.100 0.122 0.000 1.028 152 T CB 1.538 70.482 68.868 0.126 0.000 0.951 152 T HN 0.519 8.759 8.240 -0.000 0.000 0.460 153 S N 1.718 117.515 115.700 0.162 0.000 2.461 153 S HA 0.137 4.607 4.470 0.001 0.000 0.228 153 S C 0.571 175.258 174.600 0.145 0.000 1.005 153 S CA 0.093 58.385 58.200 0.154 0.000 0.942 153 S CB -0.319 62.984 63.200 0.172 0.000 0.776 153 S HN 0.743 9.053 8.310 -0.000 0.000 0.514 154 K N 0.684 121.161 120.400 0.128 0.000 2.435 154 K HA 0.386 4.706 4.320 0.001 0.000 0.251 154 K C -1.231 175.338 176.600 -0.052 0.000 0.954 154 K CA -0.781 55.498 56.287 -0.015 0.000 0.820 154 K CB 1.918 34.300 32.500 -0.197 0.000 1.292 154 K HN -0.065 8.185 8.250 -0.000 0.000 0.436 155 K N 2.940 123.306 120.400 -0.057 0.000 2.336 155 K HA 0.129 4.449 4.320 0.001 0.000 0.290 155 K C -0.378 176.191 176.600 -0.052 0.000 1.067 155 K CA -0.241 56.031 56.287 -0.025 0.000 0.962 155 K CB 0.195 32.687 32.500 -0.014 0.000 1.008 155 K HN 0.350 8.600 8.250 -0.000 0.000 0.467 156 I N 3.572 124.141 120.570 -0.001 0.000 2.325 156 I HA 0.154 4.324 4.170 0.001 0.000 0.291 156 I C 0.530 176.745 176.117 0.165 0.000 1.019 156 I CA -0.089 61.224 61.300 0.022 0.000 1.302 156 I CB 1.042 39.056 38.000 0.022 0.000 1.401 156 I HN 0.520 8.730 8.210 -0.000 0.000 0.485 157 T N 6.875 121.511 114.554 0.137 0.000 2.900 157 T HA 0.609 4.960 4.350 0.001 0.000 0.295 157 T C -0.189 174.607 174.700 0.160 0.000 1.044 157 T CA -0.460 61.728 62.100 0.147 0.000 0.995 157 T CB 1.468 70.374 68.868 0.063 0.000 1.072 157 T HN 0.306 8.546 8.240 -0.000 0.000 0.473 158 I N 3.965 124.597 120.570 0.104 0.000 2.256 158 I HA 0.274 4.445 4.170 0.001 0.000 0.294 158 I C 1.567 177.693 176.117 0.015 0.000 1.127 158 I CA -0.423 60.884 61.300 0.011 0.000 1.247 158 I CB 0.788 38.635 38.000 -0.255 0.000 1.460 158 I HN 0.808 9.018 8.210 -0.000 0.000 0.511 159 A N 4.147 127.003 122.820 0.059 0.000 1.902 159 A HA -0.138 4.182 4.320 0.001 0.000 0.217 159 A C 0.810 178.428 177.584 0.057 0.000 1.181 159 A CA 1.564 53.635 52.037 0.055 0.000 0.623 159 A CB -0.115 18.925 19.000 0.067 0.000 0.818 159 A HN 0.646 8.796 8.150 -0.000 0.000 0.443 160 D N -3.377 117.078 120.400 0.092 0.000 2.661 160 D HA 0.532 5.172 4.640 0.001 0.000 0.228 160 D C -1.141 175.197 176.300 0.063 0.000 1.210 160 D CA 0.150 54.213 54.000 0.105 0.000 0.826 160 D CB 1.937 42.864 40.800 0.210 0.000 1.542 160 D HN 0.558 8.928 8.370 -0.000 0.000 0.447 161 C N 0.508 119.723 119.300 -0.141 0.000 3.311 161 C HA 1.119 5.579 4.460 0.001 0.000 0.325 161 C C 0.119 174.670 174.990 -0.731 0.000 1.352 161 C CA -0.095 58.595 59.018 -0.546 0.000 1.308 161 C CB 1.143 28.766 27.740 -0.196 0.000 1.619 161 C HN 0.808 9.038 8.230 -0.000 0.000 0.469 162 G N 0.210 108.344 108.800 -1.111 0.000 2.341 162 G HA2 0.527 4.488 3.960 0.001 0.000 0.299 162 G HA3 0.527 4.488 3.960 0.001 0.000 0.299 162 G C -2.371 172.393 174.900 -0.226 0.000 1.274 162 G CA -0.428 44.394 45.100 -0.463 0.000 0.853 162 G HN 1.086 9.376 8.290 -0.000 0.000 0.493 163 Q N -0.331 119.493 119.800 0.041 0.000 2.293 163 Q HA 0.632 4.972 4.340 0.001 0.000 0.261 163 Q C 0.275 176.404 176.000 0.215 0.000 0.960 163 Q CA -0.683 55.188 55.803 0.114 0.000 0.882 163 Q CB 1.632 30.400 28.738 0.050 0.000 1.275 163 Q HN 0.441 8.711 8.270 -0.000 0.000 0.445 164 L N 2.233 123.589 121.223 0.223 0.000 2.145 164 L HA 0.179 4.519 4.340 0.001 0.000 0.201 164 L C 0.610 177.531 176.870 0.086 0.000 1.075 164 L CA 0.675 55.611 54.840 0.160 0.000 0.773 164 L CB 0.095 42.235 42.059 0.136 0.000 0.936 164 L HN 0.707 8.937 8.230 -0.000 0.000 0.451 165 E N 0.000 120.244 120.200 0.074 0.000 2.725 165 E HA 0.000 4.350 4.350 0.001 0.000 0.291 165 E CA 0.000 56.429 56.400 0.048 0.000 0.976 165 E CB 0.000 29.721 29.700 0.035 0.000 0.812 165 E HN 0.000 8.360 8.360 -0.000 0.000 0.440