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 2khm_1_B DATA FIRST_RESID 1 DATA SEQUENCE MASMTGGQQM GRGSMGAASA AVSVGGYGPQ SSSAPVASAA ASRLSSPAAS DATA SEQUENCE SRVSSAVSSL VSSGPTNQAA LSNTISSVVS QVSASNPGLS GCDVLVQALL DATA SEQUENCE EVVSALVSIL GSSSIGQINY GASAQYTQMV GQSVAQALAG 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 4.481 4.480 0.001 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 A N 2.756 125.575 122.820 -0.002 0.000 1.616 2 A HA -0.225 4.093 4.320 -0.004 0.000 0.208 2 A C -0.487 177.096 177.584 -0.002 0.000 1.293 2 A CA 0.176 52.212 52.037 -0.003 0.000 0.657 2 A CB -0.061 18.938 19.000 -0.003 0.000 1.154 2 A HN 0.015 8.164 8.150 -0.002 0.000 0.202 3 S N 2.644 118.342 115.700 -0.002 0.000 2.584 3 S HA -0.050 4.420 4.470 0.001 0.000 0.270 3 S C -0.400 174.199 174.600 -0.001 0.000 1.346 3 S CA 0.273 58.472 58.200 -0.001 0.000 1.018 3 S CB 0.833 64.033 63.200 -0.000 0.000 0.899 3 S HN -0.075 8.232 8.310 -0.004 0.000 0.542 4 M N 2.227 121.827 119.600 0.001 0.000 2.342 4 M HA 0.162 4.642 4.480 -0.001 0.000 0.332 4 M C -0.265 176.036 176.300 0.001 0.000 1.166 4 M CA -0.066 55.234 55.300 0.000 0.000 1.086 4 M CB 0.795 33.396 32.600 0.002 0.000 1.541 4 M HN -0.012 8.279 8.290 0.002 0.000 0.462 5 T N 0.706 115.260 114.554 -0.000 0.000 2.901 5 T HA 0.296 4.647 4.350 0.001 0.000 0.293 5 T C -0.052 174.648 174.700 0.001 0.000 1.084 5 T CA -0.789 61.311 62.100 0.000 0.000 1.008 5 T CB 1.794 70.661 68.868 -0.002 0.000 1.170 5 T HN -0.007 8.233 8.240 -0.001 0.000 0.509 6 G N 1.046 109.847 108.800 0.002 0.000 2.544 6 G HA2 -0.008 3.954 3.960 0.002 0.000 0.242 6 G HA3 -0.008 3.954 3.960 0.003 0.000 0.242 6 G C 0.310 175.211 174.900 0.001 0.000 1.247 6 G CA -0.312 44.789 45.100 0.002 0.000 0.840 6 G HN 0.062 8.354 8.290 0.002 0.000 0.578 7 G N -0.473 108.328 108.800 0.001 0.000 2.432 7 G HA2 -0.089 3.871 3.960 0.000 0.000 0.219 7 G HA3 -0.089 3.872 3.960 0.001 0.000 0.219 7 G C -0.337 174.564 174.900 0.001 0.000 1.135 7 G CA 0.527 45.628 45.100 0.001 0.000 0.767 7 G HN 0.201 8.492 8.290 0.002 0.000 0.550 8 Q N -2.212 117.589 119.800 0.001 0.000 2.605 8 Q HA 0.129 4.470 4.340 0.001 0.000 0.296 8 Q C -1.498 174.504 176.000 0.002 0.000 1.056 8 Q CA -0.880 54.924 55.803 0.002 0.000 0.778 8 Q CB 1.412 30.151 28.738 0.002 0.000 1.497 8 Q HN -0.664 7.588 8.270 0.002 0.018 0.443 9 Q N -0.237 119.565 119.800 0.003 0.000 2.729 9 Q HA -0.316 4.027 4.340 0.004 0.000 0.184 9 Q C -0.700 175.302 176.000 0.004 0.000 1.453 9 Q CA 0.214 56.019 55.803 0.004 0.000 0.579 9 Q CB -0.646 28.094 28.738 0.005 0.000 0.717 9 Q HN 0.270 8.541 8.270 0.002 0.000 0.316 10 M N -1.891 117.711 119.600 0.004 0.000 7.319 10 M HA -0.368 4.113 4.480 0.003 0.000 0.229 10 M C -0.532 175.769 176.300 0.002 0.000 0.480 10 M CA 1.485 56.788 55.300 0.004 0.000 1.311 10 M CB -0.638 31.967 32.600 0.008 0.000 0.421 10 M HN 0.215 8.507 8.290 0.004 0.000 0.214 11 G N -1.840 106.960 108.800 0.000 0.000 2.204 11 G HA2 -0.182 3.776 3.960 -0.003 0.000 0.244 11 G HA3 -0.182 3.777 3.960 -0.000 0.000 0.244 11 G C -0.780 174.116 174.900 -0.007 0.000 1.062 11 G CA -0.073 45.026 45.100 -0.002 0.000 0.798 11 G HN 0.165 8.456 8.290 0.001 0.000 0.496 12 R N -0.670 119.823 120.500 -0.011 0.000 2.643 12 R HA -0.187 4.146 4.340 -0.011 0.000 0.270 12 R C 0.997 177.285 176.300 -0.019 0.000 1.061 12 R CA 0.395 56.486 56.100 -0.014 0.000 1.107 12 R CB 0.618 30.907 30.300 -0.017 0.000 0.999 12 R HN -0.254 8.009 8.270 -0.011 0.000 0.460 13 G N 1.521 110.311 108.800 -0.017 0.000 2.588 13 G HA2 0.160 4.109 3.960 -0.019 0.000 0.281 13 G HA3 0.160 4.111 3.960 -0.015 0.000 0.281 13 G C -1.272 173.613 174.900 -0.025 0.000 1.236 13 G CA -0.135 44.954 45.100 -0.019 0.000 0.969 13 G HN 0.480 8.762 8.290 -0.014 0.000 0.504 14 S N -1.154 114.531 115.700 -0.025 0.000 2.607 14 S HA -0.014 4.438 4.470 -0.029 0.000 0.273 14 S C -1.060 173.527 174.600 -0.022 0.000 1.148 14 S CA -0.496 57.687 58.200 -0.028 0.000 0.833 14 S CB 1.964 65.141 63.200 -0.039 0.000 1.130 14 S HN -0.087 8.211 8.310 -0.021 0.000 0.470 15 M N 2.091 121.678 119.600 -0.022 0.000 4.037 15 M HA -0.314 4.156 4.480 -0.017 0.000 0.157 15 M C -0.396 175.896 176.300 -0.013 0.000 1.531 15 M CA 0.902 56.191 55.300 -0.017 0.000 1.094 15 M CB -0.452 32.139 32.600 -0.016 0.000 1.345 15 M HN 0.299 8.574 8.290 -0.025 0.000 0.203 16 G N 0.873 109.665 108.800 -0.012 0.000 2.757 16 G HA2 -0.235 3.720 3.960 -0.009 0.000 0.638 16 G HA3 -0.235 3.719 3.960 -0.009 0.000 0.638 16 G C -1.261 173.634 174.900 -0.010 0.000 1.344 16 G CA -0.735 44.360 45.100 -0.010 0.000 0.855 16 G HN 0.161 8.444 8.290 -0.012 0.000 0.537 17 A N -3.122 119.693 122.820 -0.008 0.000 2.832 17 A HA -0.295 4.021 4.320 -0.006 0.000 0.280 17 A C -1.437 176.142 177.584 -0.008 0.000 1.464 17 A CA 0.325 52.358 52.037 -0.007 0.000 0.804 17 A CB -0.525 18.470 19.000 -0.008 0.000 1.020 17 A HN -0.016 8.130 8.150 -0.007 0.000 0.563 18 A N -0.331 122.485 122.820 -0.008 0.000 2.495 18 A HA 0.184 4.500 4.320 -0.007 0.000 0.297 18 A C -0.121 177.459 177.584 -0.007 0.000 1.036 18 A CA -0.481 51.552 52.037 -0.008 0.000 0.982 18 A CB 1.188 20.182 19.000 -0.010 0.000 1.476 18 A HN -0.600 7.521 8.150 -0.008 0.025 0.393 19 S N 2.190 117.886 115.700 -0.006 0.000 2.402 19 S HA -0.083 4.384 4.470 -0.005 0.000 0.229 19 S C 0.393 174.989 174.600 -0.005 0.000 1.021 19 S CA 1.392 59.589 58.200 -0.005 0.000 0.974 19 S CB 0.555 63.752 63.200 -0.004 0.000 0.800 19 S HN 0.086 8.392 8.310 -0.005 0.000 0.484 20 A N 1.104 123.921 122.820 -0.006 0.000 2.594 20 A HA 0.057 4.374 4.320 -0.006 0.000 0.295 20 A C -1.953 175.627 177.584 -0.006 0.000 1.071 20 A CA -0.552 51.481 52.037 -0.006 0.000 0.685 20 A CB 1.413 20.410 19.000 -0.004 0.000 1.285 20 A HN -0.600 7.533 8.150 -0.006 0.014 0.405 21 A N 0.755 123.571 122.820 -0.007 0.000 2.292 21 A HA 0.247 4.563 4.320 -0.008 0.000 0.319 21 A C -0.150 177.431 177.584 -0.005 0.000 1.206 21 A CA -0.146 51.886 52.037 -0.007 0.000 0.835 21 A CB 0.269 19.264 19.000 -0.010 0.000 1.164 21 A HN 0.239 8.385 8.150 -0.007 0.000 0.505 22 V N -0.213 119.698 119.914 -0.005 0.000 2.915 22 V HA 0.199 4.317 4.120 -0.003 0.000 0.364 22 V C -0.449 175.643 176.094 -0.003 0.000 1.354 22 V CA -0.114 62.184 62.300 -0.003 0.000 1.213 22 V CB 0.577 32.398 31.823 -0.003 0.000 1.268 22 V HN 0.182 8.369 8.190 -0.005 0.000 0.557 23 S N 1.835 117.533 115.700 -0.004 0.000 2.536 23 S HA 0.319 4.788 4.470 -0.001 0.000 0.298 23 S C -0.769 173.830 174.600 -0.002 0.000 1.083 23 S CA -0.286 57.912 58.200 -0.003 0.000 0.995 23 S CB 1.801 64.998 63.200 -0.004 0.000 1.058 23 S HN -0.508 7.733 8.310 -0.005 0.066 0.488 24 V N 1.712 121.626 119.914 0.001 0.000 2.495 24 V HA 0.225 4.346 4.120 0.002 0.000 0.298 24 V C -0.072 176.026 176.094 0.007 0.000 1.031 24 V CA 0.067 62.369 62.300 0.004 0.000 0.871 24 V CB 0.980 32.806 31.823 0.005 0.000 0.988 24 V HN 0.265 8.456 8.190 0.002 0.000 0.432 25 G N 4.764 113.570 108.800 0.009 0.000 2.570 25 G HA2 0.146 4.118 3.960 0.020 0.000 0.310 25 G HA3 0.146 4.115 3.960 0.014 0.000 0.310 25 G C -1.494 173.422 174.900 0.026 0.000 1.266 25 G CA -0.173 44.938 45.100 0.017 0.000 0.825 25 G HN -0.101 8.194 8.290 0.008 0.000 0.483 26 G N -1.254 107.573 108.800 0.045 0.000 2.474 26 G HA2 0.001 3.994 3.960 0.054 0.000 0.182 26 G HA3 0.001 4.012 3.960 0.085 0.000 0.182 26 G C -1.423 173.539 174.900 0.103 0.000 1.702 26 G CA 0.150 45.293 45.100 0.071 0.000 0.708 26 G HN 0.043 8.362 8.290 0.049 0.000 0.753 27 Y N 3.379 123.679 120.300 0.000 0.000 2.313 27 Y HA 0.148 4.698 4.550 0.000 0.000 0.332 27 Y C 0.172 176.072 175.900 0.000 0.000 1.071 27 Y CA -0.785 57.315 58.100 0.000 0.000 1.169 27 Y CB 1.205 39.665 38.460 0.000 0.000 1.192 27 Y HN -0.215 8.200 8.280 0.225 0.000 0.487 28 G N 5.382 113.855 108.800 -0.544 0.000 2.653 28 G HA2 0.101 3.960 3.960 -0.169 0.000 0.265 28 G HA3 0.101 3.838 3.960 -0.372 0.000 0.265 28 G C -1.982 172.756 174.900 -0.271 0.000 1.237 28 G CA -1.045 43.844 45.100 -0.351 0.000 0.946 28 G HN 0.054 7.852 8.290 -0.820 0.000 0.522 29 P HA 0.007 4.456 4.420 0.047 0.000 0.272 29 P C -1.692 175.610 177.300 0.003 0.000 1.240 29 P CA -0.075 63.016 63.100 -0.015 0.000 0.791 29 P CB 0.999 32.690 31.700 -0.015 0.000 0.978 30 Q N -1.017 118.830 119.800 0.078 0.000 2.484 30 Q HA 0.340 4.724 4.340 0.074 0.000 0.285 30 Q C -1.152 174.883 176.000 0.059 0.000 1.097 30 Q CA -0.659 55.204 55.803 0.100 0.000 0.802 30 Q CB 1.716 30.572 28.738 0.198 0.000 1.444 30 Q HN 0.053 8.370 8.270 0.079 0.000 0.429 31 S N -0.087 115.643 115.700 0.050 0.000 3.330 31 S HA 0.016 4.504 4.470 0.031 0.000 0.259 31 S C 0.064 174.683 174.600 0.031 0.000 1.095 31 S CA 0.032 58.251 58.200 0.033 0.000 0.841 31 S CB 0.642 63.855 63.200 0.021 0.000 0.890 31 S HN 0.208 8.553 8.310 0.058 0.000 0.446 32 S N 1.947 117.667 115.700 0.034 0.000 2.532 32 S HA 0.187 4.671 4.470 0.024 0.000 0.301 32 S C -0.835 173.786 174.600 0.036 0.000 1.083 32 S CA -0.759 57.458 58.200 0.029 0.000 1.025 32 S CB 1.655 64.868 63.200 0.023 0.000 1.056 32 S HN -0.312 8.020 8.310 0.037 0.000 0.494 33 S N 5.693 121.409 115.700 0.027 0.000 2.686 33 S HA 0.004 4.492 4.470 0.030 0.000 0.324 33 S C -0.115 174.501 174.600 0.026 0.000 1.172 33 S CA 0.085 58.300 58.200 0.025 0.000 1.127 33 S CB -0.125 63.084 63.200 0.014 0.000 1.338 33 S HN 0.570 8.893 8.310 0.021 0.000 0.547 34 A N 6.683 129.526 122.820 0.038 0.000 1.850 34 A HA 0.204 4.541 4.320 0.028 0.000 0.212 34 A C -0.854 176.748 177.584 0.029 0.000 1.208 34 A CA 2.732 54.791 52.037 0.036 0.000 0.609 34 A CB -1.791 17.240 19.000 0.051 0.000 0.860 34 A HN 0.074 8.255 8.150 0.052 0.000 0.448 35 P HA -0.152 4.284 4.420 0.026 0.000 0.225 35 P C 1.491 178.796 177.300 0.008 0.000 1.148 35 P CA 2.026 65.138 63.100 0.020 0.000 0.779 35 P CB -0.562 31.145 31.700 0.012 0.000 0.780 36 V N 0.229 120.147 119.914 0.006 0.000 2.261 36 V HA -0.433 3.685 4.120 -0.002 0.000 0.246 36 V C 1.826 177.923 176.094 0.004 0.000 1.047 36 V CA 3.764 66.065 62.300 0.002 0.000 1.015 36 V CB -0.505 31.319 31.823 0.002 0.000 0.642 36 V HN -0.195 7.952 8.190 0.009 0.048 0.446 37 A N -1.512 121.312 122.820 0.007 0.000 1.930 37 A HA -0.311 4.012 4.320 0.005 0.000 0.217 37 A C 2.112 179.701 177.584 0.007 0.000 1.175 37 A CA 3.003 55.044 52.037 0.007 0.000 0.627 37 A CB -1.025 17.980 19.000 0.008 0.000 0.815 37 A HN -0.390 7.765 8.150 0.009 0.000 0.443 38 S N -0.222 115.484 115.700 0.010 0.000 2.368 38 S HA -0.426 4.050 4.470 0.010 0.000 0.225 38 S C 2.066 176.670 174.600 0.007 0.000 1.030 38 S CA 3.300 61.507 58.200 0.011 0.000 0.999 38 S CB -0.114 63.096 63.200 0.016 0.000 0.844 38 S HN -0.517 7.715 8.310 0.012 0.085 0.459 39 A N 1.053 123.876 122.820 0.005 0.000 1.898 39 A HA -0.214 4.108 4.320 0.002 0.000 0.216 39 A C 1.319 178.904 177.584 0.001 0.000 1.181 39 A CA 2.694 54.732 52.037 0.002 0.000 0.620 39 A CB -0.702 18.297 19.000 -0.002 0.000 0.819 39 A HN -0.063 8.090 8.150 0.005 0.000 0.442 40 A N -1.568 121.253 122.820 0.001 0.000 1.933 40 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 40 A C 1.851 179.436 177.584 0.001 0.000 1.175 40 A CA 2.639 54.677 52.037 0.001 0.000 0.628 40 A CB -0.477 18.524 19.000 0.001 0.000 0.814 40 A HN -0.345 7.732 8.150 0.002 0.074 0.444 41 A N -2.164 120.657 122.820 0.003 0.000 1.930 41 A HA -0.299 4.023 4.320 0.002 0.000 0.217 41 A C 2.134 179.719 177.584 0.002 0.000 1.175 41 A CA 2.889 54.928 52.037 0.003 0.000 0.627 41 A CB -0.799 18.203 19.000 0.004 0.000 0.815 41 A HN 0.125 8.184 8.150 0.003 0.094 0.443 42 S N -0.751 114.951 115.700 0.003 0.000 2.356 42 S HA -0.298 4.174 4.470 0.003 0.000 0.223 42 S C 2.186 176.786 174.600 0.001 0.000 1.032 42 S CA 3.622 61.824 58.200 0.002 0.000 1.005 42 S CB 0.005 63.207 63.200 0.003 0.000 0.867 42 S HN -0.464 7.755 8.310 0.003 0.092 0.449 43 R N -0.252 120.248 120.500 0.001 0.000 2.193 43 R HA -0.122 4.218 4.340 -0.000 0.000 0.213 43 R C 1.517 177.817 176.300 -0.000 0.000 1.055 43 R CA 1.994 58.094 56.100 -0.000 0.000 0.995 43 R CB -0.128 30.171 30.300 -0.001 0.000 0.893 43 R HN -0.437 7.833 8.270 0.001 0.000 0.459 44 L N 0.082 121.305 121.223 0.000 0.000 2.131 44 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 44 L C 0.761 177.631 176.870 -0.000 0.000 1.092 44 L CA 2.762 57.602 54.840 -0.000 0.000 0.759 44 L CB -0.322 41.737 42.059 0.000 0.000 0.903 44 L HN -0.206 7.926 8.230 0.000 0.098 0.435 45 S N -4.246 111.454 115.700 0.000 0.000 2.561 45 S HA -0.065 4.405 4.470 0.000 0.000 0.225 45 S C 0.168 174.768 174.600 0.000 0.000 0.977 45 S CA 0.417 58.617 58.200 0.000 0.000 0.926 45 S CB -0.036 63.164 63.200 0.001 0.000 0.769 45 S HN -0.417 7.765 8.310 0.001 0.129 0.533 46 S N 2.703 118.403 115.700 -0.000 0.000 2.579 46 S HA 0.182 4.652 4.470 -0.000 0.000 0.275 46 S C -0.399 174.201 174.600 -0.000 0.000 1.345 46 S CA -1.003 57.196 58.200 -0.000 0.000 1.031 46 S CB 0.532 63.732 63.200 -0.000 0.000 0.892 46 S HN -0.727 7.378 8.310 -0.000 0.205 0.529 47 P HA -0.103 4.316 4.420 -0.000 0.000 0.218 47 P C 0.809 178.109 177.300 -0.001 0.000 1.148 47 P CA 2.530 65.630 63.100 -0.000 0.000 0.822 47 P CB -0.198 31.502 31.700 -0.000 0.000 0.784 48 A N -3.335 119.485 122.820 -0.001 0.000 1.902 48 A HA -0.248 4.072 4.320 -0.001 0.000 0.217 48 A C 1.756 179.339 177.584 -0.001 0.000 1.181 48 A CA 2.760 54.797 52.037 -0.001 0.000 0.623 48 A CB -0.951 18.048 19.000 -0.001 0.000 0.818 48 A HN 0.112 8.238 8.150 -0.001 0.024 0.443 49 A N -1.774 121.045 122.820 -0.001 0.000 1.898 49 A HA -0.352 3.968 4.320 -0.001 0.000 0.216 49 A C 1.890 179.473 177.584 -0.001 0.000 1.181 49 A CA 2.861 54.897 52.037 -0.001 0.000 0.620 49 A CB -0.567 18.432 19.000 -0.001 0.000 0.819 49 A HN -0.559 7.503 8.150 -0.001 0.087 0.442 50 S N -1.369 114.331 115.700 -0.001 0.000 2.370 50 S HA -0.440 4.029 4.470 -0.001 0.000 0.226 50 S C 2.323 176.922 174.600 -0.001 0.000 1.033 50 S CA 3.376 61.576 58.200 -0.001 0.000 1.011 50 S CB -0.262 62.937 63.200 -0.001 0.000 0.852 50 S HN -0.402 7.907 8.310 -0.001 0.000 0.457 51 S N 3.632 119.331 115.700 -0.001 0.000 2.368 51 S HA -0.285 4.185 4.470 -0.001 0.000 0.225 51 S C 2.082 176.681 174.600 -0.001 0.000 1.030 51 S CA 3.360 61.559 58.200 -0.001 0.000 0.999 51 S CB -0.132 63.068 63.200 -0.001 0.000 0.844 51 S HN -0.478 7.832 8.310 -0.001 0.000 0.459 52 R N 1.005 121.504 120.500 -0.001 0.000 2.115 52 R HA -0.286 4.054 4.340 -0.001 0.000 0.230 52 R C 2.251 178.550 176.300 -0.001 0.000 1.111 52 R CA 3.211 59.310 56.100 -0.001 0.000 0.976 52 R CB -0.273 30.027 30.300 -0.001 0.000 0.870 52 R HN -0.705 7.489 8.270 -0.001 0.075 0.445 53 V N 0.540 120.453 119.914 -0.002 0.000 2.295 53 V HA -0.398 3.721 4.120 -0.003 0.000 0.246 53 V C 1.964 178.056 176.094 -0.002 0.000 1.049 53 V CA 3.280 65.579 62.300 -0.002 0.000 1.024 53 V CB -0.680 31.141 31.823 -0.003 0.000 0.648 53 V HN -0.068 8.014 8.190 -0.002 0.107 0.447 54 S N 0.857 116.555 115.700 -0.002 0.000 2.359 54 S HA -0.424 4.044 4.470 -0.002 0.000 0.224 54 S C 2.275 176.874 174.600 -0.002 0.000 1.035 54 S CA 4.004 62.202 58.200 -0.002 0.000 1.018 54 S CB -0.410 62.789 63.200 -0.002 0.000 0.876 54 S HN -0.352 7.957 8.310 -0.002 0.000 0.448 55 S N 2.613 118.312 115.700 -0.001 0.000 2.382 55 S HA -0.353 4.117 4.470 -0.001 0.000 0.228 55 S C 1.569 176.168 174.600 -0.001 0.000 1.027 55 S CA 3.662 61.862 58.200 -0.001 0.000 0.991 55 S CB -0.202 62.997 63.200 -0.001 0.000 0.823 55 S HN -0.467 7.842 8.310 -0.001 0.000 0.469 56 A N 1.674 124.493 122.820 -0.001 0.000 1.972 56 A HA -0.378 3.941 4.320 -0.001 0.000 0.219 56 A C 1.568 179.151 177.584 -0.002 0.000 1.169 56 A CA 2.933 54.969 52.037 -0.001 0.000 0.635 56 A CB -0.767 18.232 19.000 -0.002 0.000 0.810 56 A HN -0.107 7.946 8.150 -0.001 0.096 0.446 57 V N -0.478 119.434 119.914 -0.003 0.000 2.261 57 V HA -0.628 3.490 4.120 -0.004 0.000 0.246 57 V C 1.732 177.824 176.094 -0.002 0.000 1.047 57 V CA 4.644 66.942 62.300 -0.003 0.000 1.015 57 V CB -0.323 31.498 31.823 -0.004 0.000 0.642 57 V HN -0.394 7.673 8.190 -0.003 0.122 0.446 58 S N -0.793 114.906 115.700 -0.001 0.000 2.382 58 S HA -0.400 4.070 4.470 -0.001 0.000 0.228 58 S C 2.352 176.952 174.600 0.000 0.000 1.027 58 S CA 3.891 62.090 58.200 -0.001 0.000 0.991 58 S CB -0.426 62.774 63.200 -0.000 0.000 0.823 58 S HN -0.411 7.898 8.310 -0.001 0.000 0.469 59 S N 3.196 118.896 115.700 0.000 0.000 2.345 59 S HA -0.284 4.187 4.470 0.002 0.000 0.220 59 S C 2.192 176.793 174.600 0.002 0.000 1.031 59 S CA 3.717 61.918 58.200 0.002 0.000 0.996 59 S CB 0.028 63.229 63.200 0.002 0.000 0.882 59 S HN -0.412 7.884 8.310 -0.000 0.014 0.445 60 L N 1.150 122.373 121.223 0.001 0.000 2.056 60 L HA -0.265 4.077 4.340 0.005 0.000 0.207 60 L C 2.382 179.254 176.870 0.002 0.000 1.078 60 L CA 3.037 57.879 54.840 0.002 0.000 0.749 60 L CB -0.241 41.818 42.059 -0.001 0.000 0.901 60 L HN -0.381 7.849 8.230 0.000 0.000 0.433 61 V N -0.475 119.439 119.914 0.000 0.000 2.307 61 V HA -0.579 3.540 4.120 -0.001 0.000 0.245 61 V C 2.016 178.111 176.094 0.002 0.000 1.045 61 V CA 4.214 66.514 62.300 -0.000 0.000 1.024 61 V CB -0.150 31.673 31.823 -0.001 0.000 0.651 61 V HN 0.153 8.343 8.190 -0.001 0.000 0.449 62 S N -0.593 115.108 115.700 0.002 0.000 2.371 62 S HA -0.203 4.268 4.470 0.002 0.000 0.224 62 S C 1.433 176.035 174.600 0.004 0.000 1.029 62 S CA 2.790 60.992 58.200 0.003 0.000 0.978 62 S CB 0.188 63.389 63.200 0.002 0.000 0.833 62 S HN -0.208 8.103 8.310 0.002 0.000 0.466 63 S N -0.043 115.659 115.700 0.005 0.000 2.395 63 S HA -0.030 4.444 4.470 0.006 0.000 0.225 63 S C 0.178 174.783 174.600 0.009 0.000 1.027 63 S CA 1.606 59.809 58.200 0.006 0.000 0.965 63 S CB 1.063 64.267 63.200 0.007 0.000 0.812 63 S HN -0.521 7.791 8.310 0.004 0.000 0.482 64 G N 0.077 108.882 108.800 0.009 0.000 2.400 64 G HA2 0.033 3.999 3.960 0.011 0.000 0.199 64 G HA3 0.033 4.002 3.960 0.016 0.000 0.199 64 G C -2.623 172.286 174.900 0.014 0.000 1.383 64 G CA -0.536 44.571 45.100 0.013 0.000 1.117 64 G HN -0.420 7.771 8.290 0.007 0.104 0.621 65 P HA -0.217 4.203 4.420 0.000 0.000 0.218 65 P C -0.497 176.810 177.300 0.012 0.000 1.150 65 P CA 1.832 64.934 63.100 0.003 0.000 0.841 65 P CB 0.343 32.040 31.700 -0.006 0.000 0.784 66 T N -9.354 105.218 114.554 0.030 0.000 3.331 66 T HA 0.004 4.396 4.350 0.070 0.000 0.282 66 T C -1.297 173.453 174.700 0.084 0.000 1.010 66 T CA -2.040 60.102 62.100 0.070 0.000 0.928 66 T CB 0.026 68.948 68.868 0.089 0.000 1.154 66 T HN -0.239 7.972 8.240 0.028 0.046 0.516 67 N N 2.279 121.010 118.700 0.052 0.000 2.456 67 N HA 0.144 4.910 4.740 0.042 0.000 0.288 67 N C 0.418 175.949 175.510 0.036 0.000 1.059 67 N CA -0.597 52.477 53.050 0.040 0.000 0.946 67 N CB 2.131 40.633 38.487 0.025 0.000 1.150 67 N HN -0.421 7.839 8.380 0.039 0.144 0.479 68 Q N 8.229 128.046 119.800 0.028 0.000 2.084 68 Q HA -0.306 4.051 4.340 0.027 0.000 0.202 68 Q C 1.163 177.172 176.000 0.014 0.000 0.978 68 Q CA 3.922 59.737 55.803 0.020 0.000 0.844 68 Q CB -0.192 28.550 28.738 0.007 0.000 0.898 68 Q HN 0.731 9.016 8.270 0.024 0.000 0.426 69 A N -2.036 120.790 122.820 0.011 0.000 1.898 69 A HA -0.266 4.058 4.320 0.006 0.000 0.216 69 A C 1.535 179.124 177.584 0.010 0.000 1.181 69 A CA 2.815 54.857 52.037 0.008 0.000 0.620 69 A CB -1.063 17.941 19.000 0.007 0.000 0.819 69 A HN -0.137 8.020 8.150 0.012 0.000 0.442 70 A N -1.957 120.870 122.820 0.012 0.000 1.898 70 A HA -0.290 4.036 4.320 0.008 0.000 0.216 70 A C 2.019 179.610 177.584 0.011 0.000 1.181 70 A CA 2.412 54.455 52.037 0.011 0.000 0.620 70 A CB -0.850 18.157 19.000 0.013 0.000 0.819 70 A HN -0.138 8.021 8.150 0.015 0.000 0.442 71 L N -2.292 118.941 121.223 0.016 0.000 2.046 71 L HA -0.401 3.947 4.340 0.013 0.000 0.208 71 L C 2.006 178.883 176.870 0.011 0.000 1.077 71 L CA 2.979 57.828 54.840 0.016 0.000 0.747 71 L CB -0.301 41.773 42.059 0.024 0.000 0.896 71 L HN -0.233 8.008 8.230 0.020 0.000 0.432 72 S N -0.545 115.161 115.700 0.010 0.000 2.382 72 S HA -0.460 4.014 4.470 0.007 0.000 0.228 72 S C 1.922 176.525 174.600 0.005 0.000 1.027 72 S CA 3.316 61.521 58.200 0.007 0.000 0.991 72 S CB -0.370 62.834 63.200 0.006 0.000 0.823 72 S HN -0.122 8.195 8.310 0.012 0.000 0.469 73 N N 1.920 120.624 118.700 0.005 0.000 2.120 73 N HA -0.230 4.512 4.740 0.003 0.000 0.188 73 N C 2.295 177.807 175.510 0.004 0.000 1.024 73 N CA 2.896 55.949 53.050 0.004 0.000 0.852 73 N CB -0.519 37.971 38.487 0.004 0.000 1.003 73 N HN -0.427 7.867 8.380 0.007 0.090 0.424 74 T N 3.173 117.729 114.554 0.004 0.000 2.737 74 T HA -0.242 4.110 4.350 0.002 0.000 0.265 74 T C 1.768 176.469 174.700 0.003 0.000 1.038 74 T CA 4.324 66.426 62.100 0.003 0.000 1.144 74 T CB -0.247 68.623 68.868 0.003 0.000 0.866 74 T HN -0.424 7.737 8.240 0.005 0.082 0.434 75 I N 1.051 121.624 120.570 0.004 0.000 2.179 75 I HA -0.406 3.766 4.170 0.002 0.000 0.242 75 I C 1.780 177.898 176.117 0.002 0.000 1.088 75 I CA 2.241 63.543 61.300 0.003 0.000 1.357 75 I CB -2.017 35.985 38.000 0.004 0.000 1.051 75 I HN -0.106 8.107 8.210 0.005 0.000 0.409 76 S N 0.148 115.849 115.700 0.002 0.000 2.348 76 S HA -0.430 4.040 4.470 0.001 0.000 0.221 76 S C 2.567 177.168 174.600 0.001 0.000 1.033 76 S CA 3.995 62.196 58.200 0.002 0.000 1.010 76 S CB -0.138 63.063 63.200 0.002 0.000 0.891 76 S HN -0.234 8.078 8.310 0.003 0.000 0.442 77 S N 2.781 118.482 115.700 0.001 0.000 2.356 77 S HA -0.309 4.161 4.470 0.001 0.000 0.223 77 S C 2.058 176.658 174.600 0.001 0.000 1.032 77 S CA 3.881 62.082 58.200 0.001 0.000 1.005 77 S CB 0.009 63.209 63.200 0.001 0.000 0.867 77 S HN -0.462 7.849 8.310 0.002 0.000 0.449 78 V N 2.221 122.136 119.914 0.001 0.000 2.295 78 V HA -0.443 3.677 4.120 -0.000 0.000 0.246 78 V C 1.592 177.686 176.094 0.000 0.000 1.049 78 V CA 4.181 66.481 62.300 0.000 0.000 1.024 78 V CB -0.625 31.199 31.823 0.000 0.000 0.648 78 V HN -0.199 7.992 8.190 0.001 0.000 0.447 79 V N 0.205 120.119 119.914 0.000 0.000 2.332 79 V HA -0.608 3.512 4.120 -0.000 0.000 0.248 79 V C 2.176 178.270 176.094 -0.000 0.000 1.055 79 V CA 4.644 66.944 62.300 0.000 0.000 1.038 79 V CB -0.522 31.301 31.823 0.000 0.000 0.651 79 V HN -0.053 8.137 8.190 0.001 0.000 0.450 80 S N -0.385 115.315 115.700 -0.000 0.000 2.348 80 S HA -0.394 4.076 4.470 -0.000 0.000 0.221 80 S C 2.024 176.624 174.600 -0.000 0.000 1.033 80 S CA 4.257 62.457 58.200 -0.000 0.000 1.010 80 S CB -0.101 63.099 63.200 -0.000 0.000 0.891 80 S HN -0.498 7.812 8.310 0.000 0.000 0.442 81 Q N 1.097 120.897 119.800 -0.000 0.000 2.119 81 Q HA -0.260 4.080 4.340 -0.001 0.000 0.201 81 Q C 2.280 178.279 176.000 -0.001 0.000 0.972 81 Q CA 2.775 58.578 55.803 -0.000 0.000 0.847 81 Q CB -0.206 28.532 28.738 -0.000 0.000 0.903 81 Q HN -0.464 7.806 8.270 -0.000 0.000 0.433 82 V N 1.384 121.298 119.914 -0.001 0.000 2.490 82 V HA -0.437 3.682 4.120 -0.001 0.000 0.250 82 V C 2.237 178.330 176.094 -0.001 0.000 1.061 82 V CA 3.545 65.845 62.300 -0.001 0.000 1.064 82 V CB -0.294 31.529 31.823 -0.001 0.000 0.670 82 V HN 0.225 8.415 8.190 -0.001 0.000 0.461 83 S N -0.307 115.392 115.700 -0.001 0.000 2.383 83 S HA -0.344 4.125 4.470 -0.001 0.000 0.227 83 S C 0.587 175.186 174.600 -0.001 0.000 1.026 83 S CA 2.812 61.011 58.200 -0.001 0.000 0.981 83 S CB 0.126 63.325 63.200 -0.001 0.000 0.818 83 S HN -0.549 7.669 8.310 -0.001 0.092 0.472 84 A N 0.019 122.839 122.820 -0.001 0.000 1.902 84 A HA -0.161 4.158 4.320 -0.001 0.000 0.217 84 A C 1.733 179.316 177.584 -0.001 0.000 1.181 84 A CA 2.381 54.417 52.037 -0.001 0.000 0.623 84 A CB -0.030 18.969 19.000 -0.001 0.000 0.818 84 A HN -0.463 7.564 8.150 -0.001 0.122 0.443 85 S N -2.190 113.509 115.700 -0.001 0.000 2.387 85 S HA -0.172 4.298 4.470 -0.001 0.000 0.226 85 S C 0.534 175.133 174.600 -0.002 0.000 1.026 85 S CA 2.983 61.182 58.200 -0.001 0.000 0.972 85 S CB 0.476 63.675 63.200 -0.001 0.000 0.814 85 S HN -0.452 7.857 8.310 -0.001 0.000 0.477 86 N N -0.297 118.402 118.700 -0.002 0.000 3.112 86 N HA 0.463 5.202 4.740 -0.002 0.000 0.270 86 N C -1.464 174.044 175.510 -0.002 0.000 1.385 86 N CA -2.107 50.941 53.050 -0.002 0.000 0.986 86 N CB 0.424 38.910 38.487 -0.002 0.000 1.261 86 N HN -0.723 7.562 8.380 -0.002 0.094 0.495 87 P HA 0.084 4.503 4.420 -0.002 0.000 0.221 87 P C 0.542 177.840 177.300 -0.003 0.000 1.155 87 P CA 0.889 63.988 63.100 -0.002 0.000 0.812 87 P CB 0.480 32.178 31.700 -0.002 0.000 0.801 88 G N -0.601 108.197 108.800 -0.003 0.000 2.422 88 G HA2 -0.179 3.779 3.960 -0.004 0.000 0.218 88 G HA3 -0.179 3.779 3.960 -0.004 0.000 0.218 88 G C -0.088 174.809 174.900 -0.004 0.000 1.140 88 G CA 0.385 45.483 45.100 -0.004 0.000 0.775 88 G HN 0.126 8.414 8.290 -0.003 0.000 0.545 89 L N -1.407 119.814 121.223 -0.004 0.000 2.436 89 L HA -0.004 4.333 4.340 -0.005 0.000 0.265 89 L C 0.209 177.076 176.870 -0.004 0.000 1.168 89 L CA -0.542 54.295 54.840 -0.004 0.000 0.815 89 L CB 0.577 42.633 42.059 -0.004 0.000 1.109 89 L HN -0.557 7.644 8.230 -0.003 0.027 0.462 90 S N 1.147 116.844 115.700 -0.005 0.000 2.596 90 S HA -0.039 4.429 4.470 -0.004 0.000 0.260 90 S C 1.196 175.794 174.600 -0.003 0.000 1.336 90 S CA 0.150 58.347 58.200 -0.004 0.000 0.993 90 S CB 1.447 64.644 63.200 -0.005 0.000 0.923 90 S HN 0.301 8.608 8.310 -0.005 0.000 0.567 91 G N 0.845 109.643 108.800 -0.003 0.000 2.442 91 G HA2 -0.218 3.740 3.960 -0.002 0.000 0.219 91 G HA3 -0.218 3.740 3.960 -0.002 0.000 0.219 91 G C 1.436 176.334 174.900 -0.002 0.000 1.141 91 G CA 2.349 47.447 45.100 -0.002 0.000 0.763 91 G HN 0.430 8.718 8.290 -0.003 0.000 0.554 92 C N 1.049 120.347 119.300 -0.002 0.000 2.440 92 C HA -0.048 4.411 4.460 -0.001 0.000 0.278 92 C C 1.482 176.471 174.990 -0.002 0.000 1.295 92 C CA 2.390 61.407 59.018 -0.002 0.000 1.738 92 C CB -1.201 26.538 27.740 -0.002 0.000 1.987 92 C HN 0.219 8.432 8.230 -0.003 0.014 0.492 93 D N -0.161 120.238 120.400 -0.003 0.000 2.144 93 D HA -0.248 4.391 4.640 -0.002 0.000 0.199 93 D C 2.071 178.370 176.300 -0.002 0.000 0.984 93 D CA 3.490 57.488 54.000 -0.003 0.000 0.834 93 D CB -0.589 40.209 40.800 -0.004 0.000 0.955 93 D HN -0.465 7.822 8.370 -0.003 0.081 0.465 94 V N 0.273 120.186 119.914 -0.002 0.000 2.295 94 V HA -0.438 3.682 4.120 -0.001 0.000 0.246 94 V C 1.578 177.671 176.094 -0.001 0.000 1.049 94 V CA 4.658 66.957 62.300 -0.001 0.000 1.024 94 V CB -0.151 31.671 31.823 -0.001 0.000 0.648 94 V HN -0.568 7.518 8.190 -0.002 0.103 0.447 95 L N -0.490 120.733 121.223 -0.001 0.000 2.046 95 L HA -0.363 3.977 4.340 -0.000 0.000 0.208 95 L C 1.650 178.520 176.870 -0.000 0.000 1.077 95 L CA 3.153 57.993 54.840 -0.000 0.000 0.747 95 L CB -0.374 41.685 42.059 -0.000 0.000 0.896 95 L HN -0.720 7.434 8.230 -0.001 0.075 0.432 96 V N -0.886 119.028 119.914 -0.000 0.000 2.287 96 V HA -0.578 3.542 4.120 0.000 0.000 0.248 96 V C 1.833 177.927 176.094 -0.000 0.000 1.053 96 V CA 5.197 67.497 62.300 -0.000 0.000 1.027 96 V CB -0.341 31.482 31.823 -0.000 0.000 0.646 96 V HN -0.050 8.139 8.190 -0.001 0.000 0.447 97 Q N -0.575 119.225 119.800 -0.001 0.000 2.079 97 Q HA -0.370 3.969 4.340 -0.001 0.000 0.200 97 Q C 2.200 178.199 176.000 -0.001 0.000 0.974 97 Q CA 2.857 58.660 55.803 -0.001 0.000 0.840 97 Q CB -0.481 28.257 28.738 -0.001 0.000 0.898 97 Q HN -0.394 7.876 8.270 -0.001 0.000 0.430 98 A N -0.767 122.053 122.820 -0.001 0.000 1.902 98 A HA -0.262 4.057 4.320 -0.000 0.000 0.217 98 A C 2.073 179.657 177.584 -0.000 0.000 1.181 98 A CA 3.045 55.081 52.037 -0.000 0.000 0.623 98 A CB -0.582 18.418 19.000 -0.000 0.000 0.818 98 A HN -0.466 7.684 8.150 -0.001 0.000 0.443 99 L N -1.999 119.224 121.223 -0.000 0.000 2.005 99 L HA -0.358 3.983 4.340 0.000 0.000 0.207 99 L C 2.214 179.083 176.870 -0.001 0.000 1.072 99 L CA 2.951 57.791 54.840 -0.000 0.000 0.744 99 L CB -0.001 42.058 42.059 0.000 0.000 0.895 99 L HN -0.427 7.803 8.230 -0.000 0.000 0.433 100 L N -4.127 117.096 121.223 -0.001 0.000 2.201 100 L HA -0.281 4.057 4.340 -0.002 0.000 0.212 100 L C 1.793 178.662 176.870 -0.002 0.000 1.105 100 L CA 3.244 58.083 54.840 -0.002 0.000 0.775 100 L CB -0.548 41.510 42.059 -0.001 0.000 0.913 100 L HN -0.338 7.891 8.230 -0.001 0.000 0.440 101 E N 0.406 120.605 120.200 -0.002 0.000 2.153 101 E HA -0.259 4.090 4.350 -0.002 0.000 0.194 101 E C 2.738 179.336 176.600 -0.003 0.000 0.988 101 E CA 2.812 59.211 56.400 -0.002 0.000 0.811 101 E CB -0.080 29.619 29.700 -0.002 0.000 0.746 101 E HN -0.541 7.803 8.360 -0.001 0.015 0.466 102 V N -0.046 119.866 119.914 -0.003 0.000 2.427 102 V HA -0.414 3.704 4.120 -0.003 0.000 0.248 102 V C 1.809 177.899 176.094 -0.006 0.000 1.051 102 V CA 4.022 66.320 62.300 -0.003 0.000 1.048 102 V CB -0.333 31.489 31.823 -0.002 0.000 0.666 102 V HN -0.429 7.652 8.190 -0.002 0.108 0.456 103 V N 0.227 120.138 119.914 -0.006 0.000 2.343 103 V HA -0.490 3.623 4.120 -0.011 0.000 0.247 103 V C 1.909 177.998 176.094 -0.009 0.000 1.051 103 V CA 3.555 65.850 62.300 -0.009 0.000 1.036 103 V CB -1.205 30.614 31.823 -0.007 0.000 0.654 103 V HN -0.499 7.573 8.190 -0.004 0.115 0.451 104 S N 0.427 116.123 115.700 -0.007 0.000 2.382 104 S HA -0.346 4.119 4.470 -0.007 0.000 0.228 104 S C 2.029 176.624 174.600 -0.008 0.000 1.027 104 S CA 3.317 61.513 58.200 -0.007 0.000 0.991 104 S CB -0.446 62.751 63.200 -0.005 0.000 0.823 104 S HN -0.177 8.130 8.310 -0.005 0.000 0.469 105 A N 2.704 125.519 122.820 -0.007 0.000 1.902 105 A HA -0.215 4.101 4.320 -0.007 0.000 0.217 105 A C 1.891 179.468 177.584 -0.011 0.000 1.181 105 A CA 2.666 54.699 52.037 -0.008 0.000 0.623 105 A CB -0.508 18.489 19.000 -0.006 0.000 0.818 105 A HN -0.460 7.686 8.150 -0.006 0.000 0.443 106 L N -2.515 118.700 121.223 -0.014 0.000 2.093 106 L HA -0.401 3.926 4.340 -0.021 0.000 0.208 106 L C 2.195 179.052 176.870 -0.022 0.000 1.085 106 L CA 2.815 57.643 54.840 -0.021 0.000 0.755 106 L CB -0.280 41.764 42.059 -0.025 0.000 0.904 106 L HN -0.437 7.786 8.230 -0.012 0.000 0.435 107 V N -0.133 119.770 119.914 -0.018 0.000 2.343 107 V HA -0.652 3.457 4.120 -0.019 0.000 0.247 107 V C 1.739 177.824 176.094 -0.014 0.000 1.051 107 V CA 4.822 67.112 62.300 -0.016 0.000 1.036 107 V CB -0.543 31.273 31.823 -0.012 0.000 0.654 107 V HN -0.167 7.931 8.190 -0.015 0.083 0.451 108 S N 0.839 116.532 115.700 -0.012 0.000 2.382 108 S HA -0.375 4.089 4.470 -0.009 0.000 0.228 108 S C 2.192 176.784 174.600 -0.012 0.000 1.027 108 S CA 3.839 62.033 58.200 -0.010 0.000 0.991 108 S CB -0.280 62.916 63.200 -0.008 0.000 0.823 108 S HN -0.545 7.677 8.310 -0.011 0.081 0.469 109 I N 2.243 122.805 120.570 -0.015 0.000 2.226 109 I HA -0.393 3.768 4.170 -0.014 0.000 0.245 109 I C 2.032 178.137 176.117 -0.020 0.000 1.100 109 I CA 3.755 65.045 61.300 -0.017 0.000 1.374 109 I CB -0.110 37.877 38.000 -0.020 0.000 1.057 109 I HN -0.573 7.532 8.210 -0.015 0.096 0.413 110 L N -1.658 119.552 121.223 -0.023 0.000 2.046 110 L HA -0.228 4.094 4.340 -0.029 0.000 0.208 110 L C 2.071 178.931 176.870 -0.017 0.000 1.077 110 L CA 2.533 57.358 54.840 -0.024 0.000 0.747 110 L CB -0.262 41.781 42.059 -0.027 0.000 0.896 110 L HN -0.268 7.867 8.230 -0.023 0.081 0.432 111 G N -4.951 103.841 108.800 -0.014 0.000 2.422 111 G HA2 -0.183 3.772 3.960 -0.010 0.000 0.218 111 G HA3 -0.183 3.772 3.960 -0.009 0.000 0.218 111 G C 0.720 175.615 174.900 -0.009 0.000 1.146 111 G CA 1.335 46.428 45.100 -0.010 0.000 0.769 111 G HN -0.331 7.951 8.290 -0.014 0.000 0.547 112 S N 0.133 115.827 115.700 -0.009 0.000 2.436 112 S HA -0.075 4.391 4.470 -0.006 0.000 0.228 112 S C 0.660 175.254 174.600 -0.009 0.000 1.014 112 S CA 0.826 59.021 58.200 -0.008 0.000 0.950 112 S CB 0.915 64.110 63.200 -0.007 0.000 0.784 112 S HN -0.456 7.848 8.310 -0.011 0.000 0.504 113 S N 2.298 117.991 115.700 -0.012 0.000 2.693 113 S HA 0.080 4.544 4.470 -0.010 0.000 0.276 113 S C -0.936 173.657 174.600 -0.012 0.000 1.192 113 S CA -0.663 57.529 58.200 -0.013 0.000 0.994 113 S CB 1.474 64.664 63.200 -0.018 0.000 1.012 113 S HN -0.341 7.822 8.310 -0.014 0.138 0.550 114 S N 0.382 116.075 115.700 -0.011 0.000 2.525 114 S HA 0.163 4.628 4.470 -0.008 0.000 0.290 114 S C -0.266 174.327 174.600 -0.012 0.000 1.152 114 S CA -0.308 57.887 58.200 -0.009 0.000 1.072 114 S CB 0.989 64.185 63.200 -0.006 0.000 1.027 114 S HN -0.004 8.300 8.310 -0.011 0.000 0.500 115 I N 3.777 124.341 120.570 -0.010 0.000 2.331 115 I HA 0.116 4.275 4.170 -0.018 0.000 0.292 115 I C 0.470 176.584 176.117 -0.004 0.000 0.998 115 I CA 0.195 61.488 61.300 -0.011 0.000 1.267 115 I CB 0.652 38.647 38.000 -0.009 0.000 1.386 115 I HN 0.257 8.462 8.210 -0.008 0.000 0.476 116 G N 5.592 114.390 108.800 -0.004 0.000 3.392 116 G HA2 0.250 4.213 3.960 0.004 0.000 0.188 116 G HA3 0.250 4.213 3.960 0.004 0.000 0.188 116 G C -1.285 173.621 174.900 0.010 0.000 1.485 116 G CA -0.033 45.069 45.100 0.003 0.000 0.943 116 G HN 0.063 8.348 8.290 -0.010 0.000 0.627 117 Q N 1.067 120.877 119.800 0.016 0.000 2.296 117 Q HA 0.129 4.486 4.340 0.027 0.000 0.257 117 Q C -0.587 175.435 176.000 0.036 0.000 0.942 117 Q CA -0.751 55.068 55.803 0.027 0.000 0.939 117 Q CB 0.902 29.657 28.738 0.029 0.000 1.198 117 Q HN 0.064 8.343 8.270 0.015 0.000 0.429 118 I N 4.199 124.801 120.570 0.053 0.000 2.436 118 I HA -0.103 4.087 4.170 0.033 0.000 0.289 118 I C -0.177 176.007 176.117 0.112 0.000 1.083 118 I CA -1.068 60.275 61.300 0.072 0.000 1.372 118 I CB -0.925 37.142 38.000 0.111 0.000 1.408 118 I HN 0.318 8.561 8.210 0.055 0.000 0.516 119 N N 8.611 127.369 118.700 0.096 0.000 2.508 119 N HA -0.053 4.764 4.740 0.130 0.000 0.253 119 N C -0.050 175.554 175.510 0.157 0.000 1.145 119 N CA -0.179 52.949 53.050 0.130 0.000 0.973 119 N CB -0.027 38.542 38.487 0.137 0.000 1.305 119 N HN 0.338 8.756 8.380 0.063 0.000 0.506 120 Y N 6.978 127.307 120.300 0.049 0.000 2.242 120 Y HA -0.266 4.310 4.550 0.044 0.000 0.291 120 Y C 1.114 177.049 175.900 0.058 0.000 1.137 120 Y CA 2.824 60.952 58.100 0.046 0.000 1.181 120 Y CB 0.523 39.000 38.460 0.028 0.000 0.989 120 Y HN -0.236 8.218 8.280 0.290 0.000 0.527 121 G N -1.878 107.046 108.800 0.207 0.000 2.408 121 G HA2 -0.393 3.659 3.960 0.154 0.000 0.217 121 G HA3 -0.393 3.634 3.960 0.113 0.000 0.217 121 G C 0.732 175.674 174.900 0.071 0.000 1.150 121 G CA 1.252 46.431 45.100 0.131 0.000 0.776 121 G HN 0.055 8.455 8.290 0.214 0.019 0.542 122 A N 0.584 123.456 122.820 0.087 0.000 2.235 122 A HA -0.012 4.297 4.320 -0.018 0.000 0.208 122 A C 0.561 178.230 177.584 0.142 0.000 1.172 122 A CA 0.635 52.706 52.037 0.056 0.000 0.786 122 A CB -0.566 18.480 19.000 0.076 0.000 0.804 122 A HN -0.222 8.263 8.150 0.119 -0.263 0.479 123 S N -0.529 115.248 115.700 0.129 0.000 2.383 123 S HA -0.356 4.304 4.470 0.315 0.000 0.229 123 S C 1.663 176.317 174.600 0.091 0.000 1.030 123 S CA 3.660 61.932 58.200 0.120 0.000 1.002 123 S CB -0.471 62.632 63.200 -0.162 0.000 0.829 123 S HN -0.407 7.746 8.310 0.048 0.186 0.467 124 A N 1.347 124.178 122.820 0.019 0.000 1.930 124 A HA -0.175 4.147 4.320 0.002 0.000 0.217 124 A C 1.742 179.315 177.584 -0.018 0.000 1.175 124 A CA 2.535 54.572 52.037 0.000 0.000 0.627 124 A CB -0.842 18.154 19.000 -0.007 0.000 0.815 124 A HN -0.359 7.782 8.150 0.006 0.013 0.443 125 Q N -0.423 119.332 119.800 -0.076 0.000 2.084 125 Q HA -0.304 4.140 4.340 -0.126 -0.180 0.202 125 Q C 2.551 178.433 176.000 -0.196 0.000 0.978 125 Q CA 2.861 58.554 55.803 -0.183 0.000 0.844 125 Q CB 0.013 28.555 28.738 -0.327 0.000 0.898 125 Q HN -0.483 7.624 8.270 -0.065 0.124 0.426 126 Y N -2.581 117.701 120.300 -0.031 0.000 2.274 126 Y HA -0.157 4.379 4.550 -0.023 0.000 0.290 126 Y C 2.430 178.312 175.900 -0.030 0.000 1.145 126 Y CA 2.760 60.842 58.100 -0.030 0.000 1.203 126 Y CB -0.438 37.999 38.460 -0.038 0.000 0.984 126 Y HN -0.408 7.816 8.280 -0.092 0.000 0.533 127 T N 2.177 116.796 114.554 0.108 0.000 2.788 127 T HA -0.507 3.874 4.350 0.052 0.000 0.268 127 T C 2.073 176.787 174.700 0.023 0.000 1.044 127 T CA 4.701 66.830 62.100 0.049 0.000 1.139 127 T CB -0.499 68.383 68.868 0.024 0.000 0.867 127 T HN -0.360 7.846 8.240 0.111 0.100 0.454 128 Q N 0.802 120.603 119.800 0.001 0.000 2.170 128 Q HA -0.332 4.003 4.340 -0.007 0.000 0.203 128 Q C 2.488 178.484 176.000 -0.006 0.000 0.976 128 Q CA 3.027 58.823 55.803 -0.012 0.000 0.858 128 Q CB -0.279 28.438 28.738 -0.035 0.000 0.907 128 Q HN -0.464 7.700 8.270 -0.008 0.100 0.433 129 M N -0.268 119.333 119.600 0.002 0.000 2.086 129 M HA -0.379 4.315 4.480 -0.001 -0.215 0.261 129 M C 2.393 178.707 176.300 0.024 0.000 1.067 129 M CA 4.049 59.358 55.300 0.016 0.000 1.116 129 M CB 0.149 32.780 32.600 0.050 0.000 1.348 129 M HN -0.511 7.660 8.290 0.002 0.120 0.407 130 V N -0.749 119.185 119.914 0.034 0.000 2.307 130 V HA -0.339 3.795 4.120 0.024 0.000 0.245 130 V C 2.412 178.514 176.094 0.013 0.000 1.045 130 V CA 3.665 65.980 62.300 0.024 0.000 1.024 130 V CB -0.753 31.086 31.823 0.026 0.000 0.651 130 V HN -0.504 7.713 8.190 0.046 0.000 0.449 131 G N -2.218 106.588 108.800 0.010 0.000 2.442 131 G HA2 -0.396 3.567 3.960 0.005 0.000 0.219 131 G HA3 -0.396 3.566 3.960 0.003 0.000 0.219 131 G C 1.170 176.071 174.900 0.003 0.000 1.141 131 G CA 2.232 47.335 45.100 0.005 0.000 0.763 131 G HN -0.242 8.055 8.290 0.013 0.000 0.554 132 Q N 1.785 121.586 119.800 0.002 0.000 2.084 132 Q HA -0.374 3.965 4.340 -0.002 0.000 0.202 132 Q C 2.649 178.650 176.000 0.002 0.000 0.978 132 Q CA 3.358 59.161 55.803 -0.000 0.000 0.844 132 Q CB 0.063 28.799 28.738 -0.003 0.000 0.898 132 Q HN 0.064 8.237 8.270 0.003 0.098 0.426 133 S N -0.071 115.632 115.700 0.005 0.000 2.382 133 S HA -0.241 4.232 4.470 0.005 0.000 0.228 133 S C 1.993 176.596 174.600 0.004 0.000 1.027 133 S CA 3.344 61.547 58.200 0.006 0.000 0.991 133 S CB -0.226 62.979 63.200 0.009 0.000 0.823 133 S HN -0.428 7.802 8.310 0.008 0.084 0.469 134 V N 2.790 122.707 119.914 0.004 0.000 2.307 134 V HA -0.509 3.612 4.120 0.003 0.000 0.245 134 V C 1.665 177.759 176.094 0.001 0.000 1.045 134 V CA 3.865 66.167 62.300 0.003 0.000 1.024 134 V CB -0.864 30.960 31.823 0.003 0.000 0.651 134 V HN -0.565 7.618 8.190 0.005 0.010 0.449 135 A N -1.146 121.674 122.820 0.001 0.000 1.877 135 A HA -0.393 3.927 4.320 -0.000 0.000 0.216 135 A C 2.326 179.910 177.584 -0.000 0.000 1.186 135 A CA 3.299 55.336 52.037 -0.000 0.000 0.620 135 A CB -0.644 18.355 19.000 -0.001 0.000 0.822 135 A HN -0.368 7.783 8.150 0.001 0.000 0.443 136 Q N -1.868 117.932 119.800 -0.000 0.000 2.079 136 Q HA -0.351 3.988 4.340 -0.001 0.000 0.200 136 Q C 2.500 178.500 176.000 0.000 0.000 0.974 136 Q CA 2.823 58.626 55.803 -0.000 0.000 0.840 136 Q CB 0.030 28.768 28.738 -0.000 0.000 0.898 136 Q HN -0.128 8.142 8.270 0.000 0.000 0.430 137 A N -0.966 121.855 122.820 0.001 0.000 1.898 137 A HA -0.192 4.129 4.320 0.001 0.000 0.216 137 A C 1.186 178.770 177.584 0.001 0.000 1.181 137 A CA 2.546 54.584 52.037 0.001 0.000 0.620 137 A CB -0.133 18.868 19.000 0.002 0.000 0.819 137 A HN -0.417 7.734 8.150 0.001 0.000 0.442 138 L N -4.070 117.153 121.223 0.000 0.000 2.567 138 L HA -0.084 4.256 4.340 0.000 0.000 0.225 138 L C 1.323 178.193 176.870 -0.000 0.000 1.119 138 L CA 0.696 55.536 54.840 0.000 0.000 0.871 138 L CB 0.099 42.158 42.059 0.000 0.000 1.036 138 L HN -0.588 7.643 8.230 0.001 0.000 0.459 139 A N -1.904 120.916 122.820 -0.000 0.000 1.929 139 A HA -0.040 4.280 4.320 -0.001 0.000 0.216 139 A C 0.096 177.680 177.584 -0.001 0.000 1.176 139 A CA 1.324 53.361 52.037 -0.001 0.000 0.628 139 A CB 0.864 19.863 19.000 -0.001 0.000 0.816 139 A HN -0.424 7.575 8.150 -0.000 0.150 0.444 140 G N 0.000 108.800 108.800 -0.001 0.000 5.446 140 G HA2 0.000 nan 3.960 nan 0.000 0.244 140 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 140 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 140 G HN 0.000 8.290 8.290 -0.000 0.000 0.925