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 3l7u_1_C DATA FIRST_RESID 1 DATA SEQUENCE MANCERTFIA IKPDGVQRGL VGEIIKRFEQ KGFRLVGLKF MQASEDLLKE DATA SEQUENCE HYVDLKDRPF FAGLVKYMHS GPVVAMVWEG LNVVKTGRVM LGETNPADSK DATA SEQUENCE PGTIRGDFCI QVGRNIIHGS DSVESAEKEI GLWFHPEELV DYTSCAQNWI DATA SEQUENCE YE 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 0.000 176.268 176.300 -0.054 0.000 1.140 1 M CA 0.000 55.270 55.300 -0.051 0.000 0.988 1 M CB 0.000 32.581 32.600 -0.031 0.000 1.302 2 A N 0.939 123.727 122.820 -0.052 0.000 1.933 2 A HA -0.084 4.236 4.320 -0.001 0.000 0.218 2 A C 1.729 179.277 177.584 -0.061 0.000 1.175 2 A CA 2.169 54.184 52.037 -0.037 0.000 0.628 2 A CB -0.660 18.328 19.000 -0.020 0.000 0.814 2 A HN 0.577 8.727 8.150 -0.000 0.000 0.444 3 N N -0.762 117.848 118.700 -0.151 0.000 2.512 3 N HA -0.043 4.696 4.740 -0.001 0.000 0.183 3 N C 0.808 176.207 175.510 -0.186 0.000 1.073 3 N CA 0.897 53.770 53.050 -0.294 0.000 0.911 3 N CB -0.537 37.536 38.487 -0.690 0.000 0.964 3 N HN 0.489 8.869 8.380 -0.000 0.000 0.447 4 C N 0.895 120.128 119.300 -0.111 0.000 2.780 4 C HA 0.188 4.647 4.460 -0.001 0.000 0.287 4 C C 1.079 176.049 174.990 -0.032 0.000 1.288 4 C CA -1.143 57.834 59.018 -0.070 0.000 1.713 4 C CB -1.425 26.273 27.740 -0.070 0.000 1.955 4 C HN 0.350 8.580 8.230 -0.000 0.000 0.613 5 E N 1.640 121.831 120.200 -0.015 0.000 2.413 5 E HA 0.172 4.521 4.350 -0.001 0.000 0.263 5 E C -0.076 176.521 176.600 -0.004 0.000 1.015 5 E CA 0.500 56.899 56.400 -0.002 0.000 0.916 5 E CB 0.506 30.213 29.700 0.012 0.000 0.947 5 E HN 0.474 8.834 8.360 -0.000 0.000 0.440 6 R N 1.734 122.228 120.500 -0.009 0.000 2.750 6 R HA 0.424 4.763 4.340 -0.001 0.000 0.281 6 R C -0.905 175.392 176.300 -0.004 0.000 0.972 6 R CA -0.540 55.550 56.100 -0.015 0.000 0.912 6 R CB 2.392 32.677 30.300 -0.025 0.000 1.187 6 R HN 0.425 8.695 8.270 -0.000 0.000 0.464 7 T N 1.223 115.773 114.554 -0.007 0.000 2.906 7 T HA 0.505 4.854 4.350 -0.001 0.000 0.295 7 T C -1.690 173.052 174.700 0.070 0.000 1.075 7 T CA -0.571 61.542 62.100 0.023 0.000 1.005 7 T CB 0.763 69.612 68.868 -0.031 0.000 1.136 7 T HN 0.345 8.585 8.240 -0.000 0.000 0.498 8 F N 5.402 125.330 119.950 -0.038 0.000 2.415 8 F HA 0.703 5.229 4.527 -0.001 0.000 0.348 8 F C -0.996 174.770 175.800 -0.057 0.000 1.119 8 F CA -1.136 56.840 58.000 -0.040 0.000 1.069 8 F CB 0.544 39.550 39.000 0.010 0.000 1.124 8 F HN 0.298 8.598 8.300 -0.000 0.000 0.472 9 I N 6.013 126.102 120.570 -0.801 0.000 2.466 9 I HA 0.511 4.680 4.170 -0.001 0.000 0.289 9 I C -0.556 175.011 176.117 -0.916 0.000 1.026 9 I CA -0.853 60.045 61.300 -0.670 0.000 1.078 9 I CB 1.091 38.833 38.000 -0.430 0.000 1.249 9 I HN 0.735 8.945 8.210 -0.000 0.000 0.429 10 A N 7.525 129.950 122.820 -0.658 0.000 2.330 10 A HA 0.769 5.089 4.320 -0.001 0.000 0.313 10 A C -0.456 177.035 177.584 -0.155 0.000 1.124 10 A CA -0.527 51.217 52.037 -0.490 0.000 0.774 10 A CB 0.867 19.556 19.000 -0.518 0.000 1.198 10 A HN 0.644 8.794 8.150 -0.000 0.000 0.465 11 I N 3.171 123.688 120.570 -0.089 0.000 2.337 11 I HA 0.124 4.293 4.170 -0.001 0.000 0.291 11 I C 0.517 176.652 176.117 0.030 0.000 1.046 11 I CA -0.116 61.189 61.300 0.009 0.000 1.324 11 I CB 0.858 38.882 38.000 0.039 0.000 1.409 11 I HN 0.646 8.856 8.210 -0.000 0.000 0.494 12 K N 7.379 127.817 120.400 0.064 0.000 2.180 12 K HA 0.154 4.474 4.320 -0.001 0.000 0.251 12 K C -1.549 175.071 176.600 0.033 0.000 1.014 12 K CA -1.235 55.090 56.287 0.064 0.000 0.913 12 K CB 0.243 32.830 32.500 0.145 0.000 1.008 12 K HN 0.228 8.478 8.250 -0.000 0.000 0.490 13 P HA -0.230 4.190 4.420 -0.000 0.000 0.217 13 P C 0.538 177.856 177.300 0.031 0.000 1.148 13 P CA 1.435 64.494 63.100 -0.070 0.000 0.828 13 P CB 0.061 31.604 31.700 -0.261 0.000 0.783 14 D N -1.199 119.266 120.400 0.108 0.000 2.224 14 D HA -0.071 4.569 4.640 -0.001 0.000 0.205 14 D C 2.144 178.502 176.300 0.097 0.000 0.965 14 D CA 1.419 55.505 54.000 0.144 0.000 0.852 14 D CB -1.396 39.537 40.800 0.221 0.000 0.947 14 D HN 0.140 8.510 8.370 -0.000 0.000 0.494 15 G N 1.131 109.985 108.800 0.089 0.000 2.418 15 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.217 15 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.217 15 G C 1.889 176.811 174.900 0.038 0.000 1.158 15 G CA 1.106 46.239 45.100 0.056 0.000 0.771 15 G HN 0.287 8.577 8.290 -0.000 0.000 0.545 16 V N 0.357 120.311 119.914 0.067 0.000 2.307 16 V HA -0.176 3.944 4.120 -0.001 0.000 0.245 16 V C 2.949 179.078 176.094 0.057 0.000 1.045 16 V CA 1.760 64.112 62.300 0.085 0.000 1.024 16 V CB -0.444 31.491 31.823 0.187 0.000 0.651 16 V HN 0.281 8.471 8.190 -0.000 0.000 0.449 17 Q N 0.152 119.988 119.800 0.061 0.000 2.124 17 Q HA -0.141 4.198 4.340 -0.001 0.000 0.202 17 Q C 2.179 178.196 176.000 0.030 0.000 0.977 17 Q CA 1.401 57.234 55.803 0.049 0.000 0.850 17 Q CB -0.222 28.551 28.738 0.058 0.000 0.901 17 Q HN 0.592 8.862 8.270 -0.000 0.000 0.429 18 R N -0.580 119.934 120.500 0.023 0.000 2.356 18 R HA 0.153 4.493 4.340 -0.001 0.000 0.234 18 R C 0.603 176.883 176.300 -0.034 0.000 0.929 18 R CA 0.435 56.537 56.100 0.004 0.000 1.084 18 R CB 0.279 30.589 30.300 0.017 0.000 1.105 18 R HN 0.262 8.532 8.270 -0.000 0.000 0.515 19 G N 1.483 110.262 108.800 -0.036 0.000 2.298 19 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.287 19 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.287 19 G C 0.250 175.082 174.900 -0.114 0.000 1.075 19 G CA -0.110 44.952 45.100 -0.062 0.000 0.960 19 G HN 0.351 8.641 8.290 -0.000 0.000 0.502 20 L N -0.597 120.551 121.223 -0.125 0.000 2.808 20 L HA 0.169 4.508 4.340 -0.001 0.000 0.246 20 L C 2.398 179.195 176.870 -0.123 0.000 1.153 20 L CA -0.225 54.488 54.840 -0.212 0.000 0.956 20 L CB 0.465 42.357 42.059 -0.278 0.000 1.270 20 L HN 0.222 8.452 8.230 -0.000 0.000 0.528 21 V N 0.594 120.470 119.914 -0.064 0.000 2.261 21 V HA -0.210 3.909 4.120 -0.001 0.000 0.246 21 V C 2.602 178.696 176.094 0.000 0.000 1.047 21 V CA 2.385 64.675 62.300 -0.018 0.000 1.015 21 V CB -1.055 30.751 31.823 -0.029 0.000 0.642 21 V HN 0.581 8.771 8.190 -0.000 0.000 0.446 22 G N -0.564 108.222 108.800 -0.023 0.000 2.421 22 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.216 22 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.216 22 G C 1.489 176.396 174.900 0.012 0.000 1.171 22 G CA 0.718 45.819 45.100 0.002 0.000 0.775 22 G HN 0.490 8.780 8.290 -0.000 0.000 0.543 23 E N 0.367 120.541 120.200 -0.043 0.000 2.085 23 E HA -0.097 4.252 4.350 -0.001 0.000 0.194 23 E C 2.602 179.221 176.600 0.032 0.000 0.994 23 E CA 0.706 57.082 56.400 -0.040 0.000 0.801 23 E CB -0.190 29.384 29.700 -0.211 0.000 0.743 23 E HN 0.520 8.880 8.360 -0.000 0.000 0.453 24 I N 0.765 121.356 120.570 0.035 0.000 2.252 24 I HA -0.245 3.924 4.170 -0.001 0.000 0.245 24 I C 2.446 178.693 176.117 0.216 0.000 1.102 24 I CA 0.822 62.201 61.300 0.131 0.000 1.385 24 I CB -0.188 37.885 38.000 0.122 0.000 1.064 24 I HN 0.028 8.238 8.210 -0.000 0.000 0.414 25 I N 0.617 121.308 120.570 0.202 0.000 2.286 25 I HA -0.315 3.854 4.170 -0.001 0.000 0.248 25 I C 2.605 178.862 176.117 0.233 0.000 1.115 25 I CA 1.329 62.810 61.300 0.301 0.000 1.392 25 I CB -0.389 37.792 38.000 0.302 0.000 1.065 25 I HN 0.195 8.405 8.210 -0.000 0.000 0.418 26 K N 0.934 121.422 120.400 0.146 0.000 2.063 26 K HA -0.201 4.119 4.320 -0.001 0.000 0.208 26 K C 2.354 178.979 176.600 0.042 0.000 1.048 26 K CA 1.223 57.568 56.287 0.096 0.000 0.928 26 K CB 0.037 32.576 32.500 0.065 0.000 0.713 26 K HN 0.151 8.401 8.250 -0.000 0.000 0.442 27 R N -0.182 120.326 120.500 0.013 0.000 2.091 27 R HA -0.147 4.193 4.340 -0.001 0.000 0.238 27 R C 2.275 178.417 176.300 -0.263 0.000 1.136 27 R CA 1.527 57.553 56.100 -0.123 0.000 0.959 27 R CB -0.729 29.470 30.300 -0.168 0.000 0.856 27 R HN 0.279 8.549 8.270 -0.000 0.000 0.437 28 F N 1.077 120.844 119.950 -0.304 0.000 2.234 28 F HA -0.023 4.504 4.527 -0.001 0.000 0.296 28 F C 2.441 178.057 175.800 -0.306 0.000 1.089 28 F CA 0.876 58.560 58.000 -0.527 0.000 1.343 28 F CB -0.164 37.889 39.000 -1.578 0.000 1.040 28 F HN 0.069 8.368 8.300 -0.000 0.000 0.498 29 E N 0.254 120.483 120.200 0.048 0.000 2.031 29 E HA -0.273 4.076 4.350 -0.001 0.000 0.193 29 E C 2.239 178.884 176.600 0.075 0.000 0.994 29 E CA 1.505 58.023 56.400 0.197 0.000 0.800 29 E CB -0.350 29.495 29.700 0.241 0.000 0.752 29 E HN 0.570 8.930 8.360 -0.000 0.000 0.447 30 Q N 1.007 120.810 119.800 0.005 0.000 2.224 30 Q HA -0.172 4.168 4.340 -0.001 0.000 0.203 30 Q C 1.883 177.819 176.000 -0.108 0.000 0.970 30 Q CA 1.303 57.083 55.803 -0.039 0.000 0.865 30 Q CB -0.111 28.602 28.738 -0.042 0.000 0.922 30 Q HN -0.070 8.200 8.270 -0.000 0.000 0.445 31 K N 0.707 121.003 120.400 -0.173 0.000 2.148 31 K HA -0.030 4.290 4.320 -0.001 0.000 0.204 31 K C 1.125 177.490 176.600 -0.392 0.000 1.050 31 K CA 1.701 57.800 56.287 -0.314 0.000 0.942 31 K CB -0.219 32.026 32.500 -0.426 0.000 0.724 31 K HN 0.487 8.737 8.250 -0.000 0.000 0.446 32 G N -1.699 106.945 108.800 -0.259 0.000 2.192 32 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.193 32 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.193 32 G C -0.231 174.633 174.900 -0.060 0.000 0.999 32 G CA -0.208 44.779 45.100 -0.189 0.000 0.659 32 G HN 0.107 8.397 8.290 -0.000 0.000 0.503 33 F N 1.375 121.424 119.950 0.165 0.000 2.459 33 F HA 0.604 5.131 4.527 -0.001 0.000 0.346 33 F C 1.211 177.298 175.800 0.478 0.000 1.128 33 F CA -0.601 57.586 58.000 0.311 0.000 1.268 33 F CB 0.694 39.892 39.000 0.330 0.000 1.161 33 F HN -0.008 8.292 8.300 -0.000 0.000 0.583 34 R N 2.911 123.787 120.500 0.627 0.000 2.346 34 R HA 0.367 4.706 4.340 -0.001 0.000 0.311 34 R C -0.756 175.664 176.300 0.200 0.000 0.983 34 R CA -0.802 55.509 56.100 0.353 0.000 0.880 34 R CB 0.845 31.178 30.300 0.056 0.000 1.100 34 R HN 0.684 8.954 8.270 -0.000 0.000 0.453 35 L N 5.194 126.385 121.223 -0.054 0.000 2.462 35 L HA 0.027 4.367 4.340 -0.001 0.000 0.272 35 L C 0.408 177.123 176.870 -0.259 0.000 1.166 35 L CA 0.024 54.482 54.840 -0.637 0.000 0.880 35 L CB 1.260 42.984 42.059 -0.559 0.000 1.142 35 L HN 0.638 8.868 8.230 -0.000 0.000 0.473 36 V N 3.693 123.367 119.914 -0.400 0.000 2.911 36 V HA 0.309 4.428 4.120 -0.001 0.000 0.237 36 V C 0.739 176.667 176.094 -0.277 0.000 1.156 36 V CA 0.590 62.750 62.300 -0.234 0.000 1.180 36 V CB 0.841 32.525 31.823 -0.232 0.000 0.932 36 V HN 0.830 9.020 8.190 -0.000 0.000 0.483 37 G N 0.291 108.811 108.800 -0.468 0.000 2.638 37 G HA2 0.667 4.627 3.960 -0.001 0.000 0.302 37 G HA3 0.667 4.627 3.960 -0.001 0.000 0.302 37 G C -2.134 172.601 174.900 -0.274 0.000 1.365 37 G CA -0.389 44.423 45.100 -0.479 0.000 0.987 37 G HN 0.115 8.405 8.290 -0.000 0.000 0.495 38 L N 1.237 122.518 121.223 0.096 0.000 2.588 38 L HA 0.765 5.105 4.340 -0.001 0.000 0.263 38 L C -1.022 176.003 176.870 0.258 0.000 0.935 38 L CA -0.612 54.320 54.840 0.154 0.000 0.891 38 L CB 1.829 43.881 42.059 -0.012 0.000 1.318 38 L HN 0.791 9.021 8.230 -0.000 0.000 0.409 39 K N 3.399 123.957 120.400 0.264 0.000 2.542 39 K HA 0.502 4.822 4.320 -0.001 0.000 0.259 39 K C -1.813 174.915 176.600 0.213 0.000 0.932 39 K CA -0.733 55.667 56.287 0.188 0.000 0.820 39 K CB 1.848 34.408 32.500 0.100 0.000 1.345 39 K HN 0.310 8.560 8.250 -0.000 0.000 0.432 40 F N 5.213 125.183 119.950 0.033 0.000 2.405 40 F HA 0.530 5.057 4.527 -0.001 0.000 0.355 40 F C -0.538 175.272 175.800 0.016 0.000 1.121 40 F CA -0.478 57.536 58.000 0.023 0.000 1.112 40 F CB 1.018 40.026 39.000 0.014 0.000 1.126 40 F HN 0.709 9.009 8.300 -0.000 0.000 0.481 41 M N 4.118 123.482 119.600 -0.393 0.000 2.534 41 M HA 0.408 4.888 4.480 -0.001 0.000 0.280 41 M C -1.861 174.234 176.300 -0.342 0.000 1.217 41 M CA -0.978 54.146 55.300 -0.294 0.000 0.893 41 M CB 2.209 34.749 32.600 -0.100 0.000 1.730 41 M HN 0.523 8.813 8.290 -0.000 0.000 0.483 42 Q N 1.877 121.514 119.800 -0.272 0.000 2.331 42 Q HA 0.709 5.048 4.340 -0.001 0.000 0.257 42 Q C -0.839 175.068 176.000 -0.155 0.000 0.957 42 Q CA -0.342 55.317 55.803 -0.240 0.000 0.923 42 Q CB 1.682 30.261 28.738 -0.264 0.000 1.212 42 Q HN 0.839 9.110 8.270 -0.000 0.000 0.443 43 A N 3.336 126.097 122.820 -0.098 0.000 2.409 43 A HA 0.359 4.678 4.320 -0.001 0.000 0.267 43 A C 0.188 177.779 177.584 0.012 0.000 1.127 43 A CA -0.200 51.779 52.037 -0.097 0.000 0.795 43 A CB 0.311 19.278 19.000 -0.055 0.000 1.061 43 A HN 0.873 9.023 8.150 -0.000 0.000 0.502 44 S N 1.501 117.170 115.700 -0.051 0.000 2.600 44 S HA 0.108 4.577 4.470 -0.001 0.000 0.265 44 S C 0.947 175.523 174.600 -0.040 0.000 1.325 44 S CA 0.372 58.584 58.200 0.019 0.000 1.002 44 S CB 0.895 64.057 63.200 -0.064 0.000 0.921 44 S HN 0.823 9.133 8.310 -0.000 0.000 0.554 45 E N 0.679 120.792 120.200 -0.144 0.000 2.077 45 E HA -0.226 4.123 4.350 -0.001 0.000 0.193 45 E C 0.875 177.413 176.600 -0.103 0.000 0.989 45 E CA 1.620 57.906 56.400 -0.191 0.000 0.800 45 E CB -0.223 29.311 29.700 -0.276 0.000 0.746 45 E HN 0.757 9.117 8.360 -0.000 0.000 0.452 46 D N 0.566 120.909 120.400 -0.096 0.000 2.117 46 D HA -0.177 4.462 4.640 -0.001 0.000 0.197 46 D C 2.005 178.249 176.300 -0.095 0.000 0.987 46 D CA 0.704 54.660 54.000 -0.073 0.000 0.829 46 D CB -0.303 40.451 40.800 -0.077 0.000 0.961 46 D HN 0.201 8.571 8.370 -0.000 0.000 0.460 47 L N 0.398 121.517 121.223 -0.173 0.000 2.046 47 L HA -0.096 4.244 4.340 -0.001 0.000 0.208 47 L C 2.140 178.879 176.870 -0.219 0.000 1.077 47 L CA 1.356 56.013 54.840 -0.305 0.000 0.747 47 L CB -0.387 41.354 42.059 -0.531 0.000 0.896 47 L HN 0.000 8.230 8.230 -0.000 0.000 0.432 48 L N -0.818 120.347 121.223 -0.096 0.000 2.056 48 L HA -0.188 4.152 4.340 -0.001 0.000 0.207 48 L C 2.593 179.627 176.870 0.273 0.000 1.078 48 L CA 1.287 56.204 54.840 0.130 0.000 0.749 48 L CB -0.574 41.575 42.059 0.149 0.000 0.901 48 L HN 0.205 8.435 8.230 -0.000 0.000 0.433 49 K N -0.177 120.323 120.400 0.167 0.000 2.063 49 K HA -0.245 4.074 4.320 -0.001 0.000 0.208 49 K C 2.094 178.870 176.600 0.293 0.000 1.048 49 K CA 1.552 58.034 56.287 0.325 0.000 0.928 49 K CB -0.041 32.606 32.500 0.245 0.000 0.713 49 K HN 0.085 8.335 8.250 -0.000 0.000 0.442 50 E N 0.262 120.540 120.200 0.131 0.000 2.152 50 E HA -0.175 4.174 4.350 -0.001 0.000 0.192 50 E C 1.801 178.445 176.600 0.072 0.000 0.983 50 E CA 1.205 57.643 56.400 0.064 0.000 0.818 50 E CB -0.118 29.571 29.700 -0.019 0.000 0.758 50 E HN 0.331 8.691 8.360 -0.000 0.000 0.467 51 H N -1.239 117.815 119.070 -0.027 0.000 2.389 51 H HA -0.126 4.429 4.556 -0.001 0.000 0.299 51 H C 0.221 175.449 175.328 -0.167 0.000 1.081 51 H CA 1.222 57.203 56.048 -0.111 0.000 1.345 51 H CB 0.169 29.852 29.762 -0.132 0.000 1.393 51 H HN 0.231 8.511 8.280 -0.000 0.000 0.520 52 Y N 1.120 121.534 120.300 0.190 0.000 2.801 52 Y HA 0.090 4.639 4.550 -0.001 0.000 0.318 52 Y C 1.918 177.941 175.900 0.205 0.000 1.073 52 Y CA -0.168 58.064 58.100 0.220 0.000 1.360 52 Y CB 0.145 38.849 38.460 0.406 0.000 1.220 52 Y HN 0.035 8.315 8.280 -0.000 0.000 0.536 53 V N -2.902 117.109 119.914 0.162 0.000 2.392 53 V HA -0.250 3.870 4.120 -0.001 0.000 0.249 53 V C 1.452 177.529 176.094 -0.029 0.000 1.059 53 V CA 2.036 64.358 62.300 0.036 0.000 1.051 53 V CB -0.095 31.731 31.823 0.004 0.000 0.658 53 V HN 0.251 8.441 8.190 -0.000 0.000 0.455 54 D N 0.525 120.939 120.400 0.022 0.000 2.378 54 D HA 0.067 4.707 4.640 -0.001 0.000 0.222 54 D C 1.439 177.745 176.300 0.011 0.000 0.980 54 D CA 1.024 55.032 54.000 0.014 0.000 0.907 54 D CB 0.016 40.843 40.800 0.045 0.000 0.899 54 D HN 0.499 8.869 8.370 -0.000 0.000 0.527 55 L N 0.146 121.380 121.223 0.019 0.000 3.122 55 L HA 0.184 4.523 4.340 -0.001 0.000 0.274 55 L C 1.911 178.551 176.870 -0.384 0.000 1.222 55 L CA -0.211 54.607 54.840 -0.036 0.000 1.028 55 L CB 0.344 42.545 42.059 0.237 0.000 1.386 55 L HN -0.090 8.140 8.230 -0.000 0.000 0.578 56 K N -0.936 119.074 120.400 -0.650 0.000 2.211 56 K HA -0.099 4.220 4.320 -0.001 0.000 0.203 56 K C 0.458 176.596 176.600 -0.770 0.000 1.050 56 K CA 1.311 56.801 56.287 -1.328 0.000 0.945 56 K CB 0.053 32.010 32.500 -0.905 0.000 0.732 56 K HN 0.150 8.400 8.250 -0.000 0.000 0.451 57 D N 0.696 120.842 120.400 -0.423 0.000 2.340 57 D HA 0.057 4.697 4.640 -0.001 0.000 0.217 57 D C 0.015 176.180 176.300 -0.224 0.000 1.081 57 D CA 0.116 53.962 54.000 -0.258 0.000 0.842 57 D CB 0.288 40.986 40.800 -0.169 0.000 0.934 57 D HN 0.120 8.490 8.370 -0.000 0.000 0.511 58 R N 1.380 121.682 120.500 -0.329 0.000 2.490 58 R HA 0.160 4.499 4.340 -0.001 0.000 0.278 58 R C -1.381 174.720 176.300 -0.331 0.000 1.069 58 R CA -1.267 54.596 56.100 -0.394 0.000 1.080 58 R CB 0.332 30.115 30.300 -0.862 0.000 1.030 58 R HN -0.056 8.214 8.270 -0.000 0.000 0.491 59 P HA -0.109 4.311 4.420 -0.000 0.000 0.223 59 P C 0.921 178.241 177.300 0.033 0.000 1.151 59 P CA 1.227 64.313 63.100 -0.024 0.000 0.787 59 P CB -0.016 31.719 31.700 0.058 0.000 0.788 60 F N -3.387 116.610 119.950 0.078 0.000 2.664 60 F HA 0.206 4.732 4.527 -0.001 0.000 0.296 60 F C 2.010 177.852 175.800 0.069 0.000 1.125 60 F CA -0.619 57.413 58.000 0.054 0.000 1.444 60 F CB -1.565 37.452 39.000 0.027 0.000 1.114 60 F HN -0.283 8.017 8.300 -0.000 0.000 0.576 61 F N 2.524 122.249 119.950 -0.376 0.000 2.063 61 F HA -0.287 4.239 4.527 -0.001 0.000 0.298 61 F C 2.409 178.174 175.800 -0.059 0.000 1.105 61 F CA 1.878 59.732 58.000 -0.245 0.000 1.215 61 F CB -0.863 37.971 39.000 -0.276 0.000 0.972 61 F HN 0.095 8.395 8.300 -0.000 0.000 0.483 62 A N -0.100 122.681 122.820 -0.065 0.000 1.877 62 A HA -0.034 4.285 4.320 -0.001 0.000 0.216 62 A C 2.499 180.018 177.584 -0.108 0.000 1.186 62 A CA 1.720 53.680 52.037 -0.128 0.000 0.620 62 A CB -1.765 17.233 19.000 -0.004 0.000 0.822 62 A HN 0.529 8.679 8.150 -0.000 0.000 0.443 63 G N -0.596 108.194 108.800 -0.016 0.000 2.421 63 G HA2 -0.099 3.861 3.960 -0.001 0.000 0.217 63 G HA3 -0.099 3.861 3.960 -0.001 0.000 0.217 63 G C 1.482 176.406 174.900 0.040 0.000 1.143 63 G CA 0.843 45.957 45.100 0.024 0.000 0.784 63 G HN 0.397 8.687 8.290 -0.000 0.000 0.541 64 L N 1.013 122.252 121.223 0.026 0.000 2.056 64 L HA -0.020 4.319 4.340 -0.001 0.000 0.207 64 L C 2.793 179.619 176.870 -0.074 0.000 1.078 64 L CA 1.548 56.397 54.840 0.015 0.000 0.749 64 L CB -0.729 41.369 42.059 0.064 0.000 0.901 64 L HN 0.162 8.392 8.230 -0.000 0.000 0.433 65 V N 0.543 120.310 119.914 -0.245 0.000 2.358 65 V HA -0.277 3.842 4.120 -0.001 0.000 0.246 65 V C 2.690 178.745 176.094 -0.065 0.000 1.047 65 V CA 2.002 64.166 62.300 -0.226 0.000 1.035 65 V CB -0.609 30.937 31.823 -0.462 0.000 0.658 65 V HN 0.469 8.659 8.190 -0.000 0.000 0.452 66 K N -0.728 119.644 120.400 -0.047 0.000 2.103 66 K HA -0.253 4.066 4.320 -0.001 0.000 0.207 66 K C 2.233 178.905 176.600 0.120 0.000 1.048 66 K CA 2.091 58.398 56.287 0.032 0.000 0.930 66 K CB -0.322 32.193 32.500 0.024 0.000 0.716 66 K HN 0.614 8.864 8.250 -0.000 0.000 0.444 67 Y N 0.220 120.529 120.300 0.014 0.000 2.220 67 Y HA -0.142 4.408 4.550 -0.001 0.000 0.291 67 Y C 1.900 177.832 175.900 0.055 0.000 1.129 67 Y CA 1.281 59.399 58.100 0.030 0.000 1.161 67 Y CB 0.047 38.514 38.460 0.013 0.000 0.997 67 Y HN -0.008 8.272 8.280 -0.000 0.000 0.522 68 M N -0.341 119.161 119.600 -0.163 0.000 2.539 68 M HA -0.179 4.300 4.480 -0.001 0.000 0.261 68 M C 1.419 177.678 176.300 -0.069 0.000 1.069 68 M CA 1.576 56.778 55.300 -0.164 0.000 1.081 68 M CB -1.223 31.444 32.600 0.110 0.000 1.412 68 M HN 0.531 8.821 8.290 -0.000 0.000 0.482 69 H N -0.358 118.637 119.070 -0.125 0.000 2.595 69 H HA 0.065 4.621 4.556 -0.001 0.000 0.265 69 H C 1.974 177.239 175.328 -0.105 0.000 0.953 69 H CA 1.188 57.179 56.048 -0.095 0.000 1.197 69 H CB 0.455 30.175 29.762 -0.070 0.000 1.438 69 H HN 0.318 8.598 8.280 -0.000 0.000 0.531 70 S N -1.272 114.360 115.700 -0.115 0.000 2.447 70 S HA 0.096 4.566 4.470 -0.001 0.000 0.233 70 S C 1.211 175.717 174.600 -0.157 0.000 1.006 70 S CA 0.564 58.703 58.200 -0.103 0.000 0.957 70 S CB 0.016 63.207 63.200 -0.015 0.000 0.773 70 S HN 0.467 8.777 8.310 -0.000 0.000 0.507 71 G N 0.995 109.669 108.800 -0.210 0.000 2.690 71 G HA2 0.608 4.567 3.960 -0.001 0.000 0.291 71 G HA3 0.608 4.567 3.960 -0.001 0.000 0.291 71 G C -3.433 171.346 174.900 -0.202 0.000 1.403 71 G CA -1.744 43.253 45.100 -0.171 0.000 0.864 71 G HN 0.073 8.363 8.290 -0.000 0.000 0.480 72 P HA 0.348 4.768 4.420 -0.000 0.000 0.272 72 P C 0.060 177.236 177.300 -0.207 0.000 1.223 72 P CA -0.090 62.805 63.100 -0.342 0.000 0.784 72 P CB 1.482 32.795 31.700 -0.644 0.000 0.923 73 V N -0.274 119.523 119.914 -0.195 0.000 3.046 73 V HA 0.595 4.714 4.120 -0.001 0.000 0.316 73 V C -0.391 175.730 176.094 0.045 0.000 1.104 73 V CA -1.063 61.222 62.300 -0.024 0.000 1.006 73 V CB 2.026 33.869 31.823 0.033 0.000 1.058 73 V HN 0.217 8.407 8.190 -0.000 0.000 0.440 74 V N 2.409 122.392 119.914 0.115 0.000 2.311 74 V HA 0.745 4.865 4.120 -0.001 0.000 0.275 74 V C 0.660 176.760 176.094 0.010 0.000 1.022 74 V CA 0.023 62.415 62.300 0.154 0.000 0.830 74 V CB 0.814 32.745 31.823 0.179 0.000 1.012 74 V HN 1.293 9.483 8.190 -0.000 0.000 0.452 75 A N 7.365 130.214 122.820 0.049 0.000 2.301 75 A HA 0.895 5.215 4.320 -0.001 0.000 0.298 75 A C -0.271 177.443 177.584 0.216 0.000 1.185 75 A CA -0.297 51.755 52.037 0.025 0.000 0.830 75 A CB 0.494 19.610 19.000 0.192 0.000 1.112 75 A HN 0.813 8.963 8.150 -0.000 0.000 0.508 76 M N 2.108 121.675 119.600 -0.055 0.000 2.550 76 M HA 0.491 4.970 4.480 -0.001 0.000 0.292 76 M C -1.374 174.759 176.300 -0.278 0.000 1.221 76 M CA -0.704 54.512 55.300 -0.140 0.000 0.873 76 M CB 2.564 35.075 32.600 -0.148 0.000 1.727 76 M HN 0.306 8.596 8.290 -0.000 0.000 0.459 77 V N 1.163 120.778 119.914 -0.498 0.000 2.531 77 V HA 0.496 4.615 4.120 -0.001 0.000 0.301 77 V C -1.644 174.133 176.094 -0.527 0.000 1.034 77 V CA -0.512 61.539 62.300 -0.414 0.000 0.865 77 V CB 1.592 33.118 31.823 -0.494 0.000 0.995 77 V HN 0.814 9.004 8.190 -0.000 0.000 0.424 78 W N 2.037 123.184 121.300 -0.254 0.000 2.666 78 W HA 0.683 5.343 4.660 -0.001 0.000 0.334 78 W C 0.042 176.464 176.519 -0.162 0.000 1.051 78 W CA -0.417 56.805 57.345 -0.206 0.000 1.224 78 W CB 1.605 30.877 29.460 -0.313 0.000 1.405 78 W HN 0.515 8.695 8.180 -0.000 0.000 0.513 79 E N 1.438 121.743 120.200 0.176 0.000 2.212 79 E HA 0.738 5.087 4.350 -0.001 0.000 0.268 79 E C -0.177 176.591 176.600 0.280 0.000 0.902 79 E CA -0.625 55.844 56.400 0.115 0.000 0.779 79 E CB 1.717 31.439 29.700 0.036 0.000 1.172 79 E HN 0.667 9.027 8.360 -0.000 0.000 0.409 80 G N 2.122 111.065 108.800 0.239 0.000 2.325 80 G HA2 0.194 4.153 3.960 -0.001 0.000 0.297 80 G HA3 0.194 4.153 3.960 -0.001 0.000 0.297 80 G C -1.742 173.362 174.900 0.339 0.000 1.448 80 G CA -1.027 44.366 45.100 0.489 0.000 0.838 80 G HN 0.544 8.834 8.290 -0.000 0.000 0.579 81 L N 0.852 122.319 121.223 0.406 0.000 2.534 81 L HA 0.354 4.694 4.340 -0.001 0.000 0.271 81 L C 0.998 178.044 176.870 0.292 0.000 1.178 81 L CA 0.888 55.891 54.840 0.272 0.000 0.907 81 L CB -0.727 41.529 42.059 0.328 0.000 1.164 81 L HN 0.775 9.005 8.230 -0.000 0.000 0.482 82 N N 1.933 120.730 118.700 0.162 0.000 2.716 82 N HA -0.244 4.495 4.740 -0.001 0.000 0.250 82 N C 0.929 176.506 175.510 0.112 0.000 1.033 82 N CA 0.690 53.814 53.050 0.124 0.000 0.727 82 N CB -0.828 37.733 38.487 0.123 0.000 0.950 82 N HN 0.541 8.921 8.380 -0.000 0.000 0.541 83 V N -0.612 119.315 119.914 0.021 0.000 2.626 83 V HA -0.176 3.943 4.120 -0.001 0.000 0.252 83 V C 1.810 177.801 176.094 -0.172 0.000 1.067 83 V CA 1.975 64.103 62.300 -0.286 0.000 1.081 83 V CB 0.074 31.600 31.823 -0.496 0.000 0.686 83 V HN 0.389 8.579 8.190 -0.000 0.000 0.468 84 V N 0.123 120.001 119.914 -0.060 0.000 2.270 84 V HA -0.261 3.859 4.120 -0.001 0.000 0.245 84 V C 2.407 178.497 176.094 -0.006 0.000 1.043 84 V CA 2.609 64.894 62.300 -0.026 0.000 1.014 84 V CB -0.753 31.070 31.823 0.001 0.000 0.645 84 V HN 0.575 8.765 8.190 -0.000 0.000 0.447 85 K N 0.322 120.732 120.400 0.016 0.000 2.002 85 K HA -0.199 4.121 4.320 -0.001 0.000 0.209 85 K C 2.284 178.905 176.600 0.035 0.000 1.048 85 K CA 2.122 58.426 56.287 0.028 0.000 0.930 85 K CB -0.383 32.139 32.500 0.038 0.000 0.714 85 K HN 0.676 8.926 8.250 -0.000 0.000 0.438 86 T N -2.290 112.304 114.554 0.066 0.000 2.915 86 T HA -0.015 4.334 4.350 -0.001 0.000 0.269 86 T C 2.022 176.760 174.700 0.065 0.000 1.071 86 T CA 0.984 63.141 62.100 0.095 0.000 1.132 86 T CB -0.606 68.392 68.868 0.217 0.000 0.878 86 T HN 0.330 8.570 8.240 -0.000 0.000 0.479 87 G N 1.744 110.563 108.800 0.032 0.000 2.440 87 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.218 87 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.218 87 G C 1.926 176.848 174.900 0.036 0.000 1.154 87 G CA 0.191 45.322 45.100 0.052 0.000 0.767 87 G HN 0.359 8.649 8.290 -0.000 0.000 0.552 88 R N 0.098 120.606 120.500 0.014 0.000 2.096 88 R HA -0.014 4.325 4.340 -0.001 0.000 0.235 88 R C 2.684 178.983 176.300 -0.001 0.000 1.127 88 R CA 0.930 57.032 56.100 0.004 0.000 0.968 88 R CB -1.010 29.291 30.300 0.002 0.000 0.861 88 R HN 0.378 8.648 8.270 -0.000 0.000 0.440 89 V N 1.379 121.290 119.914 -0.004 0.000 2.358 89 V HA -0.233 3.886 4.120 -0.001 0.000 0.246 89 V C 2.447 178.515 176.094 -0.043 0.000 1.047 89 V CA 1.665 63.955 62.300 -0.016 0.000 1.035 89 V CB -0.438 31.380 31.823 -0.008 0.000 0.658 89 V HN 0.234 8.424 8.190 -0.000 0.000 0.452 90 M N -0.967 118.589 119.600 -0.072 0.000 2.159 90 M HA -0.153 4.327 4.480 -0.001 0.000 0.263 90 M C 2.096 178.336 176.300 -0.100 0.000 1.063 90 M CA 1.721 56.934 55.300 -0.145 0.000 1.110 90 M CB -0.390 32.015 32.600 -0.325 0.000 1.374 90 M HN 0.252 8.542 8.290 -0.000 0.000 0.411 91 L N -0.250 120.950 121.223 -0.038 0.000 2.093 91 L HA 0.088 4.427 4.340 -0.001 0.000 0.208 91 L C 1.296 178.171 176.870 0.008 0.000 1.085 91 L CA 1.479 56.329 54.840 0.015 0.000 0.755 91 L CB -1.042 41.043 42.059 0.043 0.000 0.904 91 L HN 0.482 8.712 8.230 -0.000 0.000 0.435 92 G N -0.936 107.860 108.800 -0.006 0.000 2.710 92 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.668 92 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.668 92 G C -0.559 174.345 174.900 0.007 0.000 1.320 92 G CA -0.828 44.268 45.100 -0.007 0.000 0.860 92 G HN 0.030 8.320 8.290 -0.000 0.000 0.538 93 E N -0.074 120.129 120.200 0.006 0.000 2.415 93 E HA 0.209 4.558 4.350 -0.001 0.000 0.262 93 E C 1.924 178.539 176.600 0.025 0.000 1.038 93 E CA 0.584 56.992 56.400 0.013 0.000 0.921 93 E CB 0.375 30.079 29.700 0.008 0.000 0.950 93 E HN 0.569 8.929 8.360 -0.000 0.000 0.438 94 T N 1.443 116.017 114.554 0.034 0.000 2.699 94 T HA -0.180 4.169 4.350 -0.001 0.000 0.268 94 T C 0.991 175.711 174.700 0.033 0.000 1.036 94 T CA 1.101 63.229 62.100 0.047 0.000 1.147 94 T CB -0.069 68.833 68.868 0.056 0.000 0.862 94 T HN 0.282 8.522 8.240 -0.000 0.000 0.446 95 N N 1.775 120.486 118.700 0.017 0.000 2.411 95 N HA 0.111 4.850 4.740 -0.001 0.000 0.259 95 N C -2.225 173.289 175.510 0.008 0.000 1.103 95 N CA -1.976 51.078 53.050 0.006 0.000 0.954 95 N CB 1.773 40.258 38.487 -0.002 0.000 1.085 95 N HN -0.009 8.371 8.380 -0.000 0.000 0.485 96 P HA -0.075 4.345 4.420 -0.000 0.000 0.219 96 P C 0.761 178.060 177.300 -0.002 0.000 1.146 96 P CA 0.908 64.014 63.100 0.010 0.000 0.808 96 P CB 0.262 31.973 31.700 0.018 0.000 0.779 97 A N -0.109 122.709 122.820 -0.004 0.000 1.972 97 A HA -0.177 4.142 4.320 -0.001 0.000 0.219 97 A C 1.749 179.328 177.584 -0.009 0.000 1.169 97 A CA 1.791 53.824 52.037 -0.008 0.000 0.635 97 A CB -1.004 17.991 19.000 -0.007 0.000 0.810 97 A HN 0.102 8.252 8.150 -0.000 0.000 0.446 98 D N -0.205 120.191 120.400 -0.007 0.000 2.350 98 D HA 0.105 4.744 4.640 -0.001 0.000 0.213 98 D C 0.085 176.379 176.300 -0.010 0.000 1.031 98 D CA 0.225 54.221 54.000 -0.007 0.000 0.861 98 D CB 0.128 40.927 40.800 -0.003 0.000 0.926 98 D HN 0.220 8.590 8.370 -0.000 0.000 0.520 99 S N 1.696 117.389 115.700 -0.012 0.000 2.531 99 S HA 0.123 4.593 4.470 -0.001 0.000 0.279 99 S C 0.590 175.171 174.600 -0.032 0.000 1.305 99 S CA -0.397 57.792 58.200 -0.018 0.000 1.058 99 S CB 1.390 64.582 63.200 -0.014 0.000 0.899 99 S HN -0.039 8.271 8.310 -0.000 0.000 0.493 100 K N 2.832 123.210 120.400 -0.038 0.000 2.185 100 K HA 0.320 4.640 4.320 -0.001 0.000 0.271 100 K C -2.643 173.916 176.600 -0.069 0.000 1.013 100 K CA -2.366 53.893 56.287 -0.047 0.000 0.943 100 K CB 0.002 32.477 32.500 -0.042 0.000 0.998 100 K HN 0.276 8.526 8.250 -0.000 0.000 0.468 101 P HA 0.008 4.428 4.420 -0.000 0.000 0.265 101 P C 0.692 177.929 177.300 -0.105 0.000 1.193 101 P CA 0.722 63.761 63.100 -0.102 0.000 0.765 101 P CB 0.486 32.135 31.700 -0.086 0.000 0.823 102 G N 1.371 110.088 108.800 -0.139 0.000 2.284 102 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.216 102 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.216 102 G C 0.373 175.197 174.900 -0.127 0.000 1.009 102 G CA 0.212 45.236 45.100 -0.125 0.000 0.625 102 G HN 0.813 9.103 8.290 -0.000 0.000 0.501 103 T N -0.560 113.923 114.554 -0.118 0.000 2.874 103 T HA 0.703 5.052 4.350 -0.001 0.000 0.281 103 T C 1.748 176.388 174.700 -0.100 0.000 0.994 103 T CA -0.052 61.991 62.100 -0.095 0.000 1.015 103 T CB 1.587 70.417 68.868 -0.064 0.000 1.028 103 T HN 0.256 8.496 8.240 -0.000 0.000 0.523 104 I N 0.579 121.137 120.570 -0.021 0.000 2.142 104 I HA -0.149 4.020 4.170 -0.001 0.000 0.240 104 I C 3.106 179.292 176.117 0.117 0.000 1.078 104 I CA 1.354 62.719 61.300 0.109 0.000 1.343 104 I CB -0.310 37.787 38.000 0.161 0.000 1.046 104 I HN 0.677 8.887 8.210 -0.000 0.000 0.405 105 R N 0.495 121.035 120.500 0.066 0.000 2.090 105 R HA -0.062 4.278 4.340 -0.001 0.000 0.228 105 R C 2.408 178.708 176.300 0.001 0.000 1.110 105 R CA 1.265 57.402 56.100 0.063 0.000 0.973 105 R CB -0.626 29.705 30.300 0.053 0.000 0.869 105 R HN 0.448 8.718 8.270 -0.000 0.000 0.440 106 G N 1.115 109.883 108.800 -0.053 0.000 2.422 106 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.218 106 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.218 106 G C 0.827 175.631 174.900 -0.161 0.000 1.146 106 G CA 0.877 45.924 45.100 -0.088 0.000 0.769 106 G HN 0.214 8.504 8.290 -0.000 0.000 0.547 107 D N -0.332 119.882 120.400 -0.311 0.000 2.213 107 D HA 0.067 4.706 4.640 -0.001 0.000 0.205 107 D C 1.434 177.414 176.300 -0.533 0.000 0.961 107 D CA 0.534 54.182 54.000 -0.587 0.000 0.853 107 D CB -0.016 40.120 40.800 -1.106 0.000 0.967 107 D HN 0.382 8.752 8.370 -0.000 0.000 0.496 108 F N -0.117 119.837 119.950 0.006 0.000 2.728 108 F HA 0.202 4.728 4.527 -0.001 0.000 0.314 108 F C 0.916 176.728 175.800 0.019 0.000 1.094 108 F CA -0.765 57.243 58.000 0.014 0.000 1.217 108 F CB 0.199 39.211 39.000 0.019 0.000 1.056 108 F HN -0.023 8.277 8.300 -0.000 0.000 0.577 109 C N -1.710 117.681 119.300 0.152 0.000 3.285 109 C HA 0.741 5.200 4.460 -0.001 0.000 0.320 109 C C 0.863 175.886 174.990 0.054 0.000 1.411 109 C CA -0.835 58.245 59.018 0.105 0.000 1.429 109 C CB 1.083 28.890 27.740 0.111 0.000 1.812 109 C HN 0.272 8.502 8.230 -0.000 0.000 0.454 110 I N -0.286 120.308 120.570 0.041 0.000 3.739 110 I HA 0.221 4.390 4.170 -0.001 0.000 0.272 110 I C 0.758 176.880 176.117 0.009 0.000 1.167 110 I CA 0.222 61.533 61.300 0.020 0.000 1.386 110 I CB -0.051 37.959 38.000 0.016 0.000 1.490 110 I HN 0.777 8.987 8.210 -0.000 0.000 0.452 111 Q N 0.979 120.782 119.800 0.005 0.000 2.235 111 Q HA 0.244 4.584 4.340 -0.001 0.000 0.256 111 Q C 0.679 176.669 176.000 -0.017 0.000 0.951 111 Q CA -0.191 55.603 55.803 -0.014 0.000 0.890 111 Q CB 2.874 31.595 28.738 -0.029 0.000 1.279 111 Q HN 0.098 8.368 8.270 -0.000 0.000 0.444 112 V N 3.671 123.567 119.914 -0.031 0.000 2.407 112 V HA -0.127 3.992 4.120 -0.001 0.000 0.248 112 V C 1.402 177.462 176.094 -0.056 0.000 1.055 112 V CA 2.746 65.025 62.300 -0.034 0.000 1.049 112 V CB -0.481 31.312 31.823 -0.050 0.000 0.662 112 V HN 0.998 9.188 8.190 -0.000 0.000 0.455 113 G N -0.318 108.422 108.800 -0.101 0.000 2.598 113 G HA2 -0.064 3.896 3.960 -0.001 0.000 0.215 113 G HA3 -0.064 3.896 3.960 -0.001 0.000 0.215 113 G C 0.984 175.758 174.900 -0.210 0.000 1.131 113 G CA -0.037 44.959 45.100 -0.173 0.000 0.785 113 G HN 0.439 8.729 8.290 -0.000 0.000 0.539 114 R N 0.976 121.420 120.500 -0.094 0.000 2.738 114 R HA 0.125 4.465 4.340 -0.001 0.000 0.280 114 R C -0.196 176.142 176.300 0.065 0.000 1.456 114 R CA -0.376 55.717 56.100 -0.011 0.000 1.612 114 R CB 0.136 30.424 30.300 -0.020 0.000 1.286 114 R HN 0.384 8.654 8.270 -0.000 0.000 0.660 115 N N 1.603 120.359 118.700 0.094 0.000 2.320 115 N HA 0.001 4.741 4.740 -0.001 0.000 0.237 115 N C 1.229 176.820 175.510 0.135 0.000 1.129 115 N CA -0.181 52.931 53.050 0.102 0.000 0.854 115 N CB -0.433 38.106 38.487 0.086 0.000 1.083 115 N HN 0.611 8.991 8.380 -0.000 0.000 0.504 116 I N -4.026 116.635 120.570 0.152 0.000 3.780 116 I HA -0.388 3.782 4.170 -0.001 0.000 0.159 116 I C -0.405 175.792 176.117 0.134 0.000 0.404 116 I CA 1.487 62.873 61.300 0.142 0.000 1.233 116 I CB -1.261 36.815 38.000 0.126 0.000 1.073 116 I HN 0.258 8.468 8.210 -0.000 0.000 0.236 117 I N -0.297 120.360 120.570 0.146 0.000 2.918 117 I HA 0.580 4.750 4.170 -0.001 0.000 0.301 117 I C -0.880 175.346 176.117 0.180 0.000 1.312 117 I CA -0.772 60.606 61.300 0.130 0.000 1.007 117 I CB 2.071 40.136 38.000 0.108 0.000 1.281 117 I HN 0.307 8.517 8.210 -0.000 0.000 0.440 118 H N 4.381 123.478 119.070 0.046 0.000 2.690 118 H HA 0.844 5.399 4.556 -0.001 0.000 0.368 118 H C -1.017 174.317 175.328 0.011 0.000 1.150 118 H CA -0.326 55.770 56.048 0.080 0.000 1.174 118 H CB 2.190 32.045 29.762 0.156 0.000 1.684 118 H HN 0.702 8.982 8.280 -0.000 0.000 0.538 119 G N 1.795 110.148 108.800 -0.744 0.000 2.682 119 G HA2 0.394 4.353 3.960 -0.001 0.000 0.300 119 G HA3 0.394 4.353 3.960 -0.001 0.000 0.300 119 G C -1.125 173.436 174.900 -0.565 0.000 1.391 119 G CA -0.877 43.900 45.100 -0.539 0.000 0.990 119 G HN 0.682 8.972 8.290 -0.000 0.000 0.501 120 S N 0.718 116.291 115.700 -0.211 0.000 2.546 120 S HA 0.089 4.558 4.470 -0.001 0.000 0.290 120 S C 1.137 175.731 174.600 -0.011 0.000 1.290 120 S CA 0.273 58.474 58.200 0.002 0.000 1.069 120 S CB 1.155 64.422 63.200 0.112 0.000 0.846 120 S HN 0.807 9.117 8.310 -0.000 0.000 0.495 121 D N 0.680 121.099 120.400 0.033 0.000 2.348 121 D HA 0.010 4.649 4.640 -0.001 0.000 0.211 121 D C 0.609 176.930 176.300 0.034 0.000 0.998 121 D CA 0.243 54.263 54.000 0.033 0.000 0.873 121 D CB 0.009 40.843 40.800 0.056 0.000 0.925 121 D HN 0.450 8.820 8.370 -0.000 0.000 0.524 122 S N -1.730 113.994 115.700 0.040 0.000 2.625 122 S HA 0.373 4.842 4.470 -0.001 0.000 0.271 122 S C 0.703 175.325 174.600 0.036 0.000 1.161 122 S CA -0.459 57.761 58.200 0.035 0.000 0.820 122 S CB 1.507 64.728 63.200 0.034 0.000 1.137 122 S HN -0.192 8.118 8.310 -0.000 0.000 0.470 123 V N 1.298 121.230 119.914 0.029 0.000 2.343 123 V HA -0.128 3.991 4.120 -0.001 0.000 0.247 123 V C 2.732 178.844 176.094 0.030 0.000 1.051 123 V CA 2.400 64.717 62.300 0.027 0.000 1.036 123 V CB -1.038 30.797 31.823 0.021 0.000 0.654 123 V HN 1.016 9.206 8.190 -0.000 0.000 0.451 124 E N 0.165 120.382 120.200 0.028 0.000 2.051 124 E HA -0.200 4.150 4.350 -0.001 0.000 0.192 124 E C 2.369 178.990 176.600 0.034 0.000 0.991 124 E CA 1.607 58.023 56.400 0.027 0.000 0.799 124 E CB -0.066 29.648 29.700 0.022 0.000 0.748 124 E HN 0.594 8.954 8.360 -0.000 0.000 0.449 125 S N 0.370 116.095 115.700 0.042 0.000 2.382 125 S HA -0.141 4.328 4.470 -0.001 0.000 0.228 125 S C 1.994 176.641 174.600 0.079 0.000 1.027 125 S CA 0.894 59.127 58.200 0.055 0.000 0.991 125 S CB -0.204 63.036 63.200 0.067 0.000 0.823 125 S HN 0.459 8.769 8.310 -0.000 0.000 0.469 126 A N 2.023 124.893 122.820 0.082 0.000 1.883 126 A HA -0.158 4.162 4.320 -0.001 0.000 0.217 126 A C 2.093 179.726 177.584 0.081 0.000 1.186 126 A CA 1.409 53.508 52.037 0.103 0.000 0.624 126 A CB -0.538 18.508 19.000 0.075 0.000 0.822 126 A HN 0.334 8.484 8.150 -0.000 0.000 0.444 127 E N -0.227 120.004 120.200 0.053 0.000 2.077 127 E HA -0.203 4.146 4.350 -0.001 0.000 0.193 127 E C 1.995 178.618 176.600 0.038 0.000 0.989 127 E CA 1.465 57.889 56.400 0.040 0.000 0.800 127 E CB -0.321 29.396 29.700 0.028 0.000 0.746 127 E HN 0.742 9.102 8.360 -0.000 0.000 0.452 128 K N 0.971 121.393 120.400 0.036 0.000 2.025 128 K HA -0.159 4.160 4.320 -0.001 0.000 0.207 128 K C 1.972 178.592 176.600 0.035 0.000 1.049 128 K CA 1.391 57.694 56.287 0.027 0.000 0.933 128 K CB 0.056 32.568 32.500 0.019 0.000 0.714 128 K HN 0.039 8.289 8.250 -0.000 0.000 0.438 129 E N 0.458 120.684 120.200 0.042 0.000 2.072 129 E HA -0.157 4.192 4.350 -0.001 0.000 0.191 129 E C 2.077 178.626 176.600 -0.085 0.000 0.985 129 E CA 1.294 57.688 56.400 -0.010 0.000 0.801 129 E CB -0.069 29.610 29.700 -0.034 0.000 0.750 129 E HN 0.318 8.678 8.360 -0.000 0.000 0.452 130 I N 0.785 121.365 120.570 0.016 0.000 2.163 130 I HA -0.212 3.957 4.170 -0.001 0.000 0.243 130 I C 2.525 178.736 176.117 0.156 0.000 1.085 130 I CA 1.353 62.726 61.300 0.121 0.000 1.347 130 I CB -0.489 37.564 38.000 0.089 0.000 1.044 130 I HN 0.175 8.385 8.210 -0.000 0.000 0.408 131 G N 0.319 109.168 108.800 0.081 0.000 2.443 131 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.219 131 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.219 131 G C 1.719 176.621 174.900 0.004 0.000 1.131 131 G CA 0.260 45.391 45.100 0.051 0.000 0.775 131 G HN 0.273 8.563 8.290 -0.000 0.000 0.547 132 L N -1.405 119.819 121.223 0.002 0.000 2.068 132 L HA 0.083 4.422 4.340 -0.001 0.000 0.204 132 L C 2.540 179.280 176.870 -0.216 0.000 1.076 132 L CA 0.975 55.753 54.840 -0.105 0.000 0.753 132 L CB -0.097 41.912 42.059 -0.084 0.000 0.910 132 L HN 0.368 8.598 8.230 -0.000 0.000 0.439 133 W N -1.218 119.931 121.300 -0.252 0.000 2.640 133 W HA 0.056 4.715 4.660 -0.001 0.000 0.268 133 W C 0.329 176.594 176.519 -0.424 0.000 1.263 133 W CA -0.187 56.963 57.345 -0.325 0.000 1.344 133 W CB 0.052 29.309 29.460 -0.338 0.000 1.093 133 W HN -0.147 8.033 8.180 -0.000 0.000 0.603 134 F N -0.104 119.858 119.950 0.020 0.000 2.520 134 F HA 0.315 4.841 4.527 -0.001 0.000 0.322 134 F C 0.642 176.368 175.800 -0.123 0.000 1.103 134 F CA -1.318 56.672 58.000 -0.016 0.000 0.926 134 F CB 0.879 39.924 39.000 0.076 0.000 1.154 134 F HN -0.304 7.996 8.300 -0.000 0.000 0.453 135 H N 3.128 122.317 119.070 0.198 0.000 2.629 135 H HA 0.120 4.675 4.556 -0.001 0.000 0.357 135 H C -1.678 173.738 175.328 0.147 0.000 1.121 135 H CA -1.526 54.597 56.048 0.126 0.000 1.406 135 H CB 1.014 30.820 29.762 0.073 0.000 1.456 135 H HN 0.315 8.595 8.280 -0.000 0.000 0.579 136 P HA -0.149 4.271 4.420 -0.000 0.000 0.217 136 P C 0.775 178.148 177.300 0.121 0.000 1.148 136 P CA 1.359 64.540 63.100 0.135 0.000 0.828 136 P CB 0.358 32.117 31.700 0.097 0.000 0.783 137 E N -0.445 119.835 120.200 0.133 0.000 2.347 137 E HA -0.117 4.233 4.350 -0.001 0.000 0.196 137 E C 1.582 178.253 176.600 0.117 0.000 1.008 137 E CA 0.742 57.201 56.400 0.097 0.000 0.852 137 E CB -0.664 29.075 29.700 0.065 0.000 0.783 137 E HN 0.444 8.804 8.360 -0.000 0.000 0.505 138 E N 0.228 120.540 120.200 0.186 0.000 2.435 138 E HA 0.039 4.388 4.350 -0.001 0.000 0.195 138 E C -0.107 176.586 176.600 0.155 0.000 1.029 138 E CA 0.044 56.580 56.400 0.227 0.000 0.865 138 E CB 0.166 30.108 29.700 0.403 0.000 0.833 138 E HN 0.246 8.606 8.360 -0.000 0.000 0.510 139 L N 2.105 123.379 121.223 0.084 0.000 2.278 139 L HA 0.217 4.557 4.340 -0.001 0.000 0.287 139 L C -0.370 176.507 176.870 0.012 0.000 1.072 139 L CA -0.648 54.180 54.840 -0.020 0.000 0.819 139 L CB 1.108 43.136 42.059 -0.051 0.000 1.176 139 L HN -0.183 8.047 8.230 -0.000 0.000 0.435 140 V N 2.282 122.206 119.914 0.017 0.000 2.394 140 V HA 0.267 4.386 4.120 -0.001 0.000 0.282 140 V C -0.131 176.041 176.094 0.130 0.000 1.031 140 V CA -0.670 61.678 62.300 0.079 0.000 0.881 140 V CB 1.692 33.568 31.823 0.088 0.000 0.982 140 V HN 0.605 8.795 8.190 -0.000 0.000 0.451 141 D N 4.099 124.571 120.400 0.120 0.000 2.233 141 D HA 0.561 5.200 4.640 -0.001 0.000 0.240 141 D C -0.914 175.508 176.300 0.203 0.000 1.074 141 D CA 0.177 54.232 54.000 0.092 0.000 0.838 141 D CB 1.923 42.743 40.800 0.033 0.000 1.124 141 D HN 0.637 9.007 8.370 -0.000 0.000 0.475 142 Y N -1.740 118.561 120.300 0.002 0.000 2.656 142 Y HA 0.484 5.033 4.550 -0.001 0.000 0.334 142 Y C -1.113 174.803 175.900 0.027 0.000 1.179 142 Y CA -1.126 56.981 58.100 0.013 0.000 1.050 142 Y CB 0.808 39.275 38.460 0.012 0.000 1.308 142 Y HN -0.040 8.240 8.280 -0.000 0.000 0.456 143 T N 1.922 116.529 114.554 0.089 0.000 2.771 143 T HA 0.401 4.750 4.350 -0.001 0.000 0.281 143 T C -0.279 174.494 174.700 0.121 0.000 0.982 143 T CA -0.645 61.466 62.100 0.018 0.000 0.978 143 T CB 1.141 70.036 68.868 0.045 0.000 0.930 143 T HN 0.788 9.028 8.240 -0.000 0.000 0.447 144 S N 1.182 116.921 115.700 0.064 0.000 2.562 144 S HA 0.010 4.479 4.470 -0.001 0.000 0.281 144 S C 1.960 176.650 174.600 0.150 0.000 1.333 144 S CA -0.676 57.620 58.200 0.160 0.000 1.052 144 S CB -0.195 63.089 63.200 0.140 0.000 0.884 144 S HN 0.974 9.284 8.310 -0.000 0.000 0.506 145 C N 3.512 122.909 119.300 0.162 0.000 2.422 145 C HA 0.280 4.739 4.460 -0.001 0.000 0.286 145 C C 1.968 177.067 174.990 0.181 0.000 1.412 145 C CA 0.317 59.423 59.018 0.147 0.000 1.786 145 C CB -1.995 25.823 27.740 0.130 0.000 1.835 145 C HN 0.859 9.089 8.230 -0.000 0.000 0.533 146 A N -0.291 122.640 122.820 0.186 0.000 2.423 146 A HA 0.174 4.493 4.320 -0.001 0.000 0.246 146 A C 2.197 179.902 177.584 0.202 0.000 1.278 146 A CA 0.376 52.561 52.037 0.247 0.000 0.903 146 A CB -0.649 18.461 19.000 0.182 0.000 0.997 146 A HN 0.708 8.858 8.150 -0.000 0.000 0.510 147 Q N 0.726 120.613 119.800 0.146 0.000 2.077 147 Q HA -0.240 4.099 4.340 -0.001 0.000 0.206 147 Q C 1.110 177.157 176.000 0.077 0.000 0.989 147 Q CA 1.995 57.882 55.803 0.139 0.000 0.853 147 Q CB -0.133 28.673 28.738 0.114 0.000 0.907 147 Q HN 0.646 8.916 8.270 -0.000 0.000 0.418 148 N N -0.762 117.900 118.700 -0.063 0.000 2.459 148 N HA -0.126 4.614 4.740 -0.001 0.000 0.181 148 N C 0.513 175.762 175.510 -0.434 0.000 1.046 148 N CA 0.928 53.805 53.050 -0.289 0.000 0.904 148 N CB -0.141 38.061 38.487 -0.476 0.000 0.964 148 N HN 0.434 8.814 8.380 -0.000 0.000 0.444 149 W N -0.078 121.221 121.300 -0.002 0.000 3.177 149 W HA 0.400 5.059 4.660 -0.001 0.000 0.309 149 W C 1.586 178.047 176.519 -0.097 0.000 1.224 149 W CA -0.510 56.813 57.345 -0.036 0.000 1.718 149 W CB 0.114 29.556 29.460 -0.030 0.000 1.078 149 W HN -0.066 8.114 8.180 -0.000 0.000 0.618 150 I N -1.913 118.659 120.570 0.003 0.000 2.927 150 I HA 0.034 4.203 4.170 -0.001 0.000 0.268 150 I C -0.219 175.598 176.117 -0.500 0.000 1.153 150 I CA 0.523 61.649 61.300 -0.291 0.000 1.459 150 I CB 0.098 37.846 38.000 -0.421 0.000 1.149 150 I HN -0.276 7.934 8.210 -0.000 0.000 0.443 151 Y N 0.884 121.183 120.300 -0.003 0.000 2.499 151 Y HA 0.395 4.945 4.550 -0.001 0.000 0.347 151 Y C 0.404 176.272 175.900 -0.053 0.000 0.987 151 Y CA -1.256 56.832 58.100 -0.020 0.000 1.044 151 Y CB 0.887 39.339 38.460 -0.013 0.000 1.245 151 Y HN -0.096 8.184 8.280 -0.000 0.000 0.461 152 E N 0.000 120.273 120.200 0.122 0.000 2.725 152 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 152 E CA 0.000 56.419 56.400 0.031 0.000 0.976 152 E CB 0.000 29.718 29.700 0.030 0.000 0.812 152 E HN 0.000 8.360 8.360 -0.000 0.000 0.440