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 3kai_1_A DATA FIRST_RESID 7 DATA SEQUENCE LPPGWEKAMS RSSGRVYYFN HITNASQWER PSXXXXXXXX XXXXEPARVR DATA SEQUENCE CSHLLVKHSQ SRRPSSWRQE KITRTKEEAL ELINGYIQKI KSGEEDFESL DATA SEQUENCE ASQFSDCSSA KARGDLGAFS RGQMQKPFED ASFALRTGEM SGPVFTDSGI DATA SEQUENCE HIILRTE 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 7 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 7 L C 0.000 176.953 176.870 0.139 0.000 1.165 7 L CA 0.000 54.882 54.840 0.070 0.000 0.813 7 L CB 0.000 42.118 42.059 0.098 0.000 0.961 8 P HA 0.091 4.511 4.420 -0.000 0.000 0.272 8 P C -2.250 175.192 177.300 0.236 0.000 1.210 8 P CA -0.203 63.006 63.100 0.182 0.000 0.789 8 P CB -0.546 31.262 31.700 0.180 0.000 0.849 9 P HA 0.041 4.461 4.420 -0.000 0.000 0.247 9 P C 0.890 178.125 177.300 -0.108 0.000 1.141 9 P CA 1.875 64.987 63.100 0.021 0.000 0.858 9 P CB -0.779 30.919 31.700 -0.004 0.000 0.804 10 G N 1.194 109.927 108.800 -0.112 0.000 2.135 10 G HA2 -0.190 3.773 3.960 0.005 0.000 0.183 10 G HA3 -0.190 3.773 3.960 0.005 0.000 0.183 10 G C -0.544 174.154 174.900 -0.337 0.000 1.004 10 G CA -0.917 43.948 45.100 -0.392 0.000 0.677 10 G HN 0.363 8.653 8.290 -0.000 0.000 0.512 11 W N 1.261 122.543 121.300 -0.030 0.000 2.469 11 W HA 0.644 5.306 4.660 0.004 0.000 0.320 11 W C 0.546 177.139 176.519 0.124 0.000 1.086 11 W CA -0.382 56.979 57.345 0.026 0.000 1.211 11 W CB 1.052 30.525 29.460 0.023 0.000 1.298 11 W HN 0.378 8.558 8.180 -0.000 0.000 0.525 12 E N 2.038 122.501 120.200 0.437 0.000 2.416 12 E HA 0.437 4.790 4.350 0.005 0.000 0.273 12 E C -1.454 175.302 176.600 0.260 0.000 0.935 12 E CA -1.192 55.395 56.400 0.311 0.000 0.784 12 E CB 2.056 31.900 29.700 0.241 0.000 1.301 12 E HN 0.326 8.686 8.360 -0.000 0.000 0.454 13 K N 1.218 121.663 120.400 0.075 0.000 2.156 13 K HA 0.643 4.966 4.320 0.005 0.000 0.271 13 K C -1.281 175.130 176.600 -0.315 0.000 0.995 13 K CA -0.316 55.823 56.287 -0.247 0.000 0.890 13 K CB 1.465 33.864 32.500 -0.168 0.000 1.073 13 K HN 0.611 8.861 8.250 -0.000 0.000 0.454 14 A N 3.671 126.124 122.820 -0.612 0.000 2.483 14 A HA 0.709 5.032 4.320 0.005 0.000 0.286 14 A C -1.558 175.726 177.584 -0.500 0.000 1.207 14 A CA -0.977 50.695 52.037 -0.608 0.000 0.764 14 A CB 1.507 19.932 19.000 -0.960 0.000 1.341 14 A HN 0.759 8.909 8.150 -0.000 0.000 0.428 15 M N 0.739 120.229 119.600 -0.183 0.000 2.259 15 M HA 0.477 4.959 4.480 0.005 0.000 0.304 15 M C -0.003 176.499 176.300 0.336 0.000 1.019 15 M CA -0.043 55.307 55.300 0.082 0.000 0.922 15 M CB 1.946 34.571 32.600 0.042 0.000 1.600 15 M HN 0.764 9.054 8.290 -0.000 0.000 0.433 16 S N 2.648 118.630 115.700 0.471 0.000 2.546 16 S HA 0.098 4.571 4.470 0.005 0.000 0.290 16 S C 1.078 175.796 174.600 0.196 0.000 1.290 16 S CA 0.268 58.679 58.200 0.351 0.000 1.069 16 S CB 0.456 63.915 63.200 0.432 0.000 0.846 16 S HN 0.897 9.207 8.310 -0.000 0.000 0.495 17 R N 3.099 123.673 120.500 0.123 0.000 2.119 17 R HA 0.032 4.375 4.340 0.005 0.000 0.222 17 R C 2.317 178.654 176.300 0.063 0.000 1.088 17 R CA 1.484 57.628 56.100 0.074 0.000 0.984 17 R CB -0.369 29.955 30.300 0.040 0.000 0.884 17 R HN 0.662 8.932 8.270 -0.000 0.000 0.447 18 S N -0.471 115.270 115.700 0.069 0.000 2.355 18 S HA -0.104 4.369 4.470 0.005 0.000 0.222 18 S C 1.649 176.289 174.600 0.066 0.000 1.031 18 S CA 1.668 59.906 58.200 0.062 0.000 0.993 18 S CB 0.078 63.320 63.200 0.070 0.000 0.859 18 S HN 0.586 8.896 8.310 -0.000 0.000 0.453 19 S N -1.289 114.470 115.700 0.098 0.000 2.549 19 S HA 0.483 4.956 4.470 0.005 0.000 0.225 19 S C 1.441 176.085 174.600 0.073 0.000 1.039 19 S CA 0.548 58.789 58.200 0.069 0.000 0.942 19 S CB 0.598 63.823 63.200 0.042 0.000 0.881 19 S HN 0.737 9.047 8.310 -0.000 0.000 0.503 20 G N 1.708 110.577 108.800 0.116 0.000 2.179 20 G HA2 -0.292 3.671 3.960 0.005 0.000 0.260 20 G HA3 -0.292 3.671 3.960 0.005 0.000 0.260 20 G C 0.111 175.088 174.900 0.127 0.000 0.977 20 G CA 0.149 45.311 45.100 0.104 0.000 0.641 20 G HN 0.588 8.878 8.290 -0.000 0.000 0.533 21 R N 0.223 120.827 120.500 0.175 0.000 2.390 21 R HA 0.465 4.808 4.340 0.005 0.000 0.291 21 R C 0.896 177.431 176.300 0.393 0.000 1.070 21 R CA -0.473 55.750 56.100 0.205 0.000 1.014 21 R CB 0.826 31.152 30.300 0.043 0.000 1.007 21 R HN 0.083 8.353 8.270 -0.000 0.000 0.466 22 V N 5.754 125.813 119.914 0.243 0.000 2.681 22 V HA -0.089 4.034 4.120 0.005 0.000 0.306 22 V C -0.134 176.139 176.094 0.298 0.000 1.077 22 V CA 0.929 63.303 62.300 0.123 0.000 1.224 22 V CB -0.547 31.290 31.823 0.023 0.000 0.879 22 V HN 0.727 8.917 8.190 -0.000 0.000 0.494 23 Y N 3.631 123.854 120.300 -0.129 0.000 2.818 23 Y HA 0.814 5.367 4.550 0.005 0.000 0.322 23 Y C -1.541 174.054 175.900 -0.508 0.000 1.323 23 Y CA -1.884 56.101 58.100 -0.192 0.000 1.090 23 Y CB 1.552 39.742 38.460 -0.450 0.000 1.328 23 Y HN 0.375 8.655 8.280 -0.000 0.000 0.482 24 Y N 1.144 121.543 120.300 0.163 0.000 2.425 24 Y HA 0.577 5.130 4.550 0.004 0.000 0.344 24 Y C -1.326 174.918 175.900 0.574 0.000 0.969 24 Y CA -1.032 57.209 58.100 0.235 0.000 1.052 24 Y CB 2.209 40.733 38.460 0.107 0.000 1.215 24 Y HN 0.653 8.933 8.280 -0.000 0.000 0.451 25 F N 3.619 123.841 119.950 0.453 0.000 2.551 25 F HA 0.518 5.047 4.527 0.004 0.000 0.316 25 F C -1.285 174.528 175.800 0.022 0.000 1.089 25 F CA -0.976 57.188 58.000 0.272 0.000 0.915 25 F CB 1.505 40.583 39.000 0.130 0.000 1.186 25 F HN 0.471 8.771 8.300 -0.000 0.000 0.456 26 N N 4.273 122.085 118.700 -1.480 0.000 2.443 26 N HA 0.124 4.867 4.740 0.005 0.000 0.269 26 N C 0.487 175.065 175.510 -1.554 0.000 0.985 26 N CA -0.264 51.831 53.050 -1.590 0.000 0.921 26 N CB 0.655 37.962 38.487 -1.966 0.000 1.195 26 N HN 0.937 9.317 8.380 -0.000 0.000 0.492 27 H N 3.379 121.865 119.070 -0.973 0.000 2.547 27 H HA 0.129 4.687 4.556 0.004 0.000 0.266 27 H C 0.810 175.951 175.328 -0.311 0.000 0.988 27 H CA 0.242 55.979 56.048 -0.519 0.000 1.147 27 H CB 0.534 30.251 29.762 -0.076 0.000 1.365 27 H HN 0.484 8.764 8.280 -0.000 0.000 0.589 28 I N 1.475 121.636 120.570 -0.681 0.000 2.731 28 I HA -0.119 4.054 4.170 0.005 0.000 0.260 28 I C 2.256 178.199 176.117 -0.289 0.000 1.138 28 I CA 1.326 62.384 61.300 -0.404 0.000 1.461 28 I CB 0.194 37.940 38.000 -0.423 0.000 1.128 28 I HN 0.283 8.493 8.210 -0.000 0.000 0.438 29 T N -3.727 110.586 114.554 -0.402 0.000 3.022 29 T HA 0.193 4.546 4.350 0.005 0.000 0.250 29 T C 0.775 175.344 174.700 -0.217 0.000 1.060 29 T CA 0.152 62.081 62.100 -0.286 0.000 1.013 29 T CB -0.347 68.332 68.868 -0.315 0.000 0.982 29 T HN 0.332 8.572 8.240 -0.000 0.000 0.508 30 N N 0.925 119.436 118.700 -0.315 0.000 2.753 30 N HA -0.154 4.588 4.740 0.005 0.000 0.251 30 N C 0.080 175.560 175.510 -0.050 0.000 1.097 30 N CA 0.051 53.028 53.050 -0.121 0.000 0.786 30 N CB -1.345 37.233 38.487 0.151 0.000 1.137 30 N HN 0.791 9.171 8.380 -0.000 0.000 0.566 31 A N 0.655 123.331 122.820 -0.240 0.000 2.371 31 A HA 0.631 4.954 4.320 0.005 0.000 0.257 31 A C 0.541 178.177 177.584 0.086 0.000 1.089 31 A CA 0.288 52.293 52.037 -0.054 0.000 0.794 31 A CB 0.610 19.584 19.000 -0.042 0.000 1.029 31 A HN 0.353 8.503 8.150 -0.000 0.000 0.488 32 S N 1.039 116.885 115.700 0.244 0.000 2.536 32 S HA 0.723 5.196 4.470 0.005 0.000 0.287 32 S C -0.780 173.947 174.600 0.212 0.000 1.101 32 S CA -0.737 57.681 58.200 0.364 0.000 0.950 32 S CB 1.540 64.934 63.200 0.323 0.000 1.056 32 S HN 1.072 9.382 8.310 -0.000 0.000 0.481 33 Q N 0.694 120.648 119.800 0.256 0.000 2.511 33 Q HA 0.457 4.800 4.340 0.005 0.000 0.289 33 Q C -0.970 175.079 176.000 0.081 0.000 1.021 33 Q CA -1.136 54.720 55.803 0.088 0.000 0.785 33 Q CB 0.577 29.417 28.738 0.170 0.000 1.472 33 Q HN 0.675 8.945 8.270 -0.000 0.000 0.411 34 W N 0.760 122.216 121.300 0.260 0.000 2.481 34 W HA 0.160 4.822 4.660 0.004 0.000 0.293 34 W C 0.557 177.257 176.519 0.300 0.000 1.201 34 W CA 0.128 57.632 57.345 0.266 0.000 1.328 34 W CB 0.561 30.114 29.460 0.156 0.000 1.112 34 W HN 0.581 8.761 8.180 -0.000 0.000 0.546 35 E N 1.064 121.479 120.200 0.358 0.000 2.373 35 E HA 0.087 4.440 4.350 0.005 0.000 0.263 35 E C 0.173 176.677 176.600 -0.159 0.000 1.073 35 E CA -0.650 55.838 56.400 0.147 0.000 0.894 35 E CB 0.597 30.320 29.700 0.039 0.000 1.008 35 E HN -0.176 8.184 8.360 -0.000 0.000 0.420 36 R N 3.957 124.208 120.500 -0.415 0.000 2.351 36 R HA 0.102 4.445 4.340 0.005 0.000 0.318 36 R C -2.048 173.785 176.300 -0.778 0.000 1.055 36 R CA -1.397 54.059 56.100 -1.074 0.000 0.968 36 R CB 0.224 30.070 30.300 -0.757 0.000 0.974 36 R HN 0.270 8.540 8.270 -0.000 0.000 0.439 37 P HA -0.063 4.357 4.420 -0.000 0.000 0.263 37 P C -0.701 176.273 177.300 -0.543 0.000 1.175 37 P CA 0.451 62.979 63.100 -0.954 0.000 0.761 37 P CB 0.835 31.461 31.700 -1.791 0.000 0.794 52 P HA 0.439 4.859 4.420 -0.000 0.000 0.278 52 P C 0.099 177.501 177.300 0.169 0.000 1.266 52 P CA -0.325 62.835 63.100 0.099 0.000 0.807 52 P CB 1.399 33.129 31.700 0.049 0.000 1.094 53 A N 1.070 123.957 122.820 0.112 0.000 2.014 53 A HA 0.026 4.349 4.320 0.005 0.000 0.218 53 A C 1.043 178.755 177.584 0.212 0.000 1.163 53 A CA 0.895 53.003 52.037 0.118 0.000 0.652 53 A CB -0.199 18.834 19.000 0.056 0.000 0.808 53 A HN 0.618 8.768 8.150 -0.000 0.000 0.449 54 R N -1.790 118.802 120.500 0.154 0.000 2.740 54 R HA 0.537 4.879 4.340 0.005 0.000 0.273 54 R C -1.381 174.783 176.300 -0.227 0.000 0.998 54 R CA -0.273 55.852 56.100 0.042 0.000 0.900 54 R CB 2.608 32.897 30.300 -0.018 0.000 1.223 54 R HN 0.247 8.517 8.270 -0.000 0.000 0.466 55 V N -1.464 118.076 119.914 -0.623 0.000 3.130 55 V HA 0.706 4.829 4.120 0.005 0.000 0.310 55 V C -1.009 174.586 176.094 -0.832 0.000 1.158 55 V CA -1.096 60.749 62.300 -0.760 0.000 1.029 55 V CB 2.245 33.440 31.823 -1.047 0.000 1.057 55 V HN 0.767 8.957 8.190 -0.000 0.000 0.436 56 R N 0.829 121.015 120.500 -0.523 0.000 2.534 56 R HA 0.816 5.159 4.340 0.005 0.000 0.301 56 R C -1.633 174.549 176.300 -0.196 0.000 0.961 56 R CA -0.171 55.734 56.100 -0.325 0.000 0.871 56 R CB 1.597 31.796 30.300 -0.169 0.000 1.170 56 R HN 1.012 9.282 8.270 -0.000 0.000 0.446 57 C N 1.622 120.932 119.300 0.017 0.000 2.898 57 C HA 0.618 5.080 4.460 0.005 0.000 0.304 57 C C -0.299 174.808 174.990 0.196 0.000 1.237 57 C CA -0.525 58.562 59.018 0.116 0.000 1.529 57 C CB 2.398 30.316 27.740 0.296 0.000 2.021 57 C HN 0.880 9.110 8.230 -0.000 0.000 0.474 58 S N -0.310 115.474 115.700 0.139 0.000 2.718 58 S HA 0.811 5.284 4.470 0.005 0.000 0.300 58 S C -0.799 174.111 174.600 0.517 0.000 1.117 58 S CA -0.504 57.879 58.200 0.305 0.000 1.002 58 S CB 1.236 64.599 63.200 0.272 0.000 1.092 58 S HN 0.994 9.304 8.310 -0.000 0.000 0.542 59 H N -1.317 118.080 119.070 0.545 0.000 3.017 59 H HA 0.726 5.285 4.556 0.005 0.000 0.346 59 H C -1.708 173.916 175.328 0.494 0.000 1.286 59 H CA -1.167 55.264 56.048 0.639 0.000 1.120 59 H CB 0.889 31.037 29.762 0.644 0.000 1.860 59 H HN 0.519 8.799 8.280 -0.000 0.000 0.542 60 L N 2.830 124.125 121.223 0.119 0.000 2.372 60 L HA 0.439 4.782 4.340 0.005 0.000 0.274 60 L C -1.690 175.066 176.870 -0.189 0.000 0.988 60 L CA -1.255 53.460 54.840 -0.207 0.000 0.833 60 L CB 1.434 43.326 42.059 -0.279 0.000 1.236 60 L HN 0.639 8.869 8.230 -0.000 0.000 0.410 61 L N 6.136 127.149 121.223 -0.350 0.000 2.275 61 L HA 0.543 4.886 4.340 0.005 0.000 0.288 61 L C -0.988 175.788 176.870 -0.156 0.000 1.046 61 L CA -0.070 54.594 54.840 -0.294 0.000 0.805 61 L CB 1.717 43.592 42.059 -0.308 0.000 1.193 61 L HN 0.363 8.593 8.230 -0.000 0.000 0.426 62 V N 6.014 125.854 119.914 -0.123 0.000 2.357 62 V HA 0.421 4.544 4.120 0.005 0.000 0.284 62 V C 0.290 176.323 176.094 -0.102 0.000 1.018 62 V CA -0.826 61.438 62.300 -0.059 0.000 0.841 62 V CB 1.188 33.019 31.823 0.012 0.000 0.991 62 V HN 0.731 8.921 8.190 -0.000 0.000 0.437 63 K N 3.155 123.482 120.400 -0.122 0.000 2.102 63 K HA 0.588 4.910 4.320 0.005 0.000 0.244 63 K C -0.459 176.065 176.600 -0.126 0.000 1.021 63 K CA -0.509 55.662 56.287 -0.194 0.000 0.913 63 K CB 0.896 33.291 32.500 -0.175 0.000 1.062 63 K HN 0.967 9.217 8.250 -0.000 0.000 0.485 64 H N -3.204 115.850 119.070 -0.026 0.000 2.931 64 H HA 0.182 4.741 4.556 0.004 0.000 0.331 64 H C 0.655 175.979 175.328 -0.006 0.000 1.273 64 H CA -0.652 55.387 56.048 -0.015 0.000 1.171 64 H CB 0.699 30.463 29.762 0.003 0.000 1.898 64 H HN 0.478 8.758 8.280 -0.000 0.000 0.562 65 S N -0.955 114.865 115.700 0.200 0.000 2.440 65 S HA -0.221 4.252 4.470 0.005 0.000 0.238 65 S C 1.050 175.741 174.600 0.153 0.000 1.010 65 S CA 1.538 59.809 58.200 0.118 0.000 0.972 65 S CB -0.522 62.726 63.200 0.081 0.000 0.774 65 S HN 0.702 9.012 8.310 -0.000 0.000 0.501 66 Q N 1.258 121.278 119.800 0.367 0.000 2.320 66 Q HA 0.293 4.636 4.340 0.005 0.000 0.201 66 Q C -0.110 175.967 176.000 0.129 0.000 0.910 66 Q CA -0.259 55.702 55.803 0.265 0.000 0.946 66 Q CB 0.331 29.237 28.738 0.281 0.000 1.062 66 Q HN 0.469 8.739 8.270 -0.000 0.000 0.503 67 S N 0.754 116.364 115.700 -0.150 0.000 2.573 67 S HA -0.015 4.458 4.470 0.005 0.000 0.277 67 S C 1.088 175.653 174.600 -0.057 0.000 1.346 67 S CA -0.285 57.788 58.200 -0.211 0.000 1.034 67 S CB 1.066 64.084 63.200 -0.304 0.000 0.879 67 S HN 0.401 8.711 8.310 -0.000 0.000 0.528 68 R N 1.778 122.261 120.500 -0.028 0.000 2.136 68 R HA -0.154 4.189 4.340 0.005 0.000 0.242 68 R C 0.036 176.327 176.300 -0.014 0.000 1.131 68 R CA 1.500 57.597 56.100 -0.005 0.000 0.937 68 R CB -0.010 30.293 30.300 0.006 0.000 0.863 68 R HN 0.546 8.816 8.270 -0.000 0.000 0.435 69 R N 0.797 121.281 120.500 -0.027 0.000 2.335 69 R HA 0.247 4.589 4.340 0.005 0.000 0.302 69 R C -2.255 174.020 176.300 -0.041 0.000 1.147 69 R CA -1.735 54.351 56.100 -0.024 0.000 1.111 69 R CB 1.681 31.973 30.300 -0.013 0.000 1.122 69 R HN 0.231 8.501 8.270 -0.000 0.000 0.557 70 P HA -0.005 4.415 4.420 -0.000 0.000 0.246 70 P C -0.539 176.734 177.300 -0.045 0.000 1.675 70 P CA 0.480 63.550 63.100 -0.050 0.000 0.908 70 P CB 0.207 31.891 31.700 -0.027 0.000 1.890 71 S N -0.317 115.354 115.700 -0.047 0.000 2.550 71 S HA 0.722 5.195 4.470 0.005 0.000 0.270 71 S C -0.966 173.604 174.600 -0.050 0.000 1.145 71 S CA -0.278 57.897 58.200 -0.043 0.000 0.852 71 S CB 1.365 64.553 63.200 -0.020 0.000 1.119 71 S HN 0.241 8.551 8.310 -0.000 0.000 0.465 72 S N 3.048 118.705 115.700 -0.071 0.000 2.643 72 S HA 0.444 4.917 4.470 0.005 0.000 0.270 72 S C 0.793 175.355 174.600 -0.063 0.000 1.166 72 S CA -0.510 57.646 58.200 -0.074 0.000 0.815 72 S CB 0.095 63.183 63.200 -0.186 0.000 1.139 72 S HN 1.258 9.568 8.310 -0.000 0.000 0.472 73 W N 1.291 122.583 121.300 -0.013 0.000 2.387 73 W HA -0.063 4.599 4.660 0.003 0.000 0.272 73 W C 1.136 177.649 176.519 -0.010 0.000 1.224 73 W CA 1.098 58.435 57.345 -0.013 0.000 1.210 73 W CB -0.935 28.514 29.460 -0.019 0.000 1.125 73 W HN 0.706 8.886 8.180 -0.000 0.000 0.572 74 R N 0.562 120.505 120.500 -0.927 0.000 2.127 74 R HA 0.048 4.391 4.340 0.005 0.000 0.217 74 R C 0.704 176.793 176.300 -0.352 0.000 1.074 74 R CA 0.887 56.465 56.100 -0.871 0.000 0.991 74 R CB -0.041 29.666 30.300 -0.988 0.000 0.895 74 R HN 0.212 8.482 8.270 -0.000 0.000 0.450 75 Q N -0.090 119.562 119.800 -0.246 0.000 2.364 75 Q HA 0.030 4.373 4.340 0.005 0.000 0.251 75 Q C -0.480 175.467 176.000 -0.088 0.000 0.927 75 Q CA -0.193 55.527 55.803 -0.139 0.000 0.924 75 Q CB 2.028 30.681 28.738 -0.142 0.000 1.419 75 Q HN 0.033 8.303 8.270 -0.000 0.000 0.427 76 E N 3.131 123.301 120.200 -0.050 0.000 2.077 76 E HA -0.102 4.251 4.350 0.005 0.000 0.193 76 E C -0.245 176.338 176.600 -0.029 0.000 0.989 76 E CA 1.017 57.400 56.400 -0.027 0.000 0.800 76 E CB 0.431 30.123 29.700 -0.013 0.000 0.746 76 E HN 0.312 8.672 8.360 -0.000 0.000 0.452 77 K N 0.885 121.266 120.400 -0.032 0.000 2.483 77 K HA 0.284 4.607 4.320 0.005 0.000 0.256 77 K C -1.271 175.309 176.600 -0.035 0.000 0.961 77 K CA -0.440 55.831 56.287 -0.026 0.000 0.873 77 K CB 0.899 33.389 32.500 -0.017 0.000 1.107 77 K HN 0.035 8.285 8.250 -0.000 0.000 0.432 78 I N 3.957 124.503 120.570 -0.039 0.000 2.352 78 I HA 0.043 4.216 4.170 0.005 0.000 0.290 78 I C 1.309 177.417 176.117 -0.016 0.000 1.036 78 I CA 0.055 61.331 61.300 -0.040 0.000 1.336 78 I CB 1.532 39.496 38.000 -0.059 0.000 1.407 78 I HN 0.733 8.943 8.210 -0.000 0.000 0.497 79 T N 2.209 116.757 114.554 -0.010 0.000 3.003 79 T HA 0.142 4.494 4.350 0.005 0.000 0.261 79 T C 0.750 175.457 174.700 0.012 0.000 1.003 79 T CA -0.591 61.510 62.100 0.002 0.000 0.917 79 T CB 0.030 68.894 68.868 -0.006 0.000 1.084 79 T HN 0.596 8.836 8.240 -0.000 0.000 0.522 80 R N 2.224 122.731 120.500 0.012 0.000 2.734 80 R HA 0.394 4.737 4.340 0.005 0.000 0.266 80 R C 0.296 176.624 176.300 0.045 0.000 1.044 80 R CA -0.150 55.959 56.100 0.015 0.000 1.128 80 R CB -0.377 29.925 30.300 0.003 0.000 1.010 80 R HN 0.229 8.499 8.270 -0.000 0.000 0.461 81 T N -1.407 113.158 114.554 0.018 0.000 2.828 81 T HA 0.066 4.418 4.350 0.005 0.000 0.290 81 T C 1.083 175.770 174.700 -0.022 0.000 1.019 81 T CA -0.598 61.504 62.100 0.002 0.000 1.031 81 T CB 1.306 70.161 68.868 -0.022 0.000 1.001 81 T HN 0.830 9.070 8.240 -0.000 0.000 0.531 82 K N 0.375 120.671 120.400 -0.173 0.000 2.160 82 K HA -0.234 4.089 4.320 0.005 0.000 0.206 82 K C 2.097 178.636 176.600 -0.101 0.000 1.047 82 K CA 1.945 58.008 56.287 -0.372 0.000 0.930 82 K CB -0.166 31.949 32.500 -0.642 0.000 0.720 82 K HN 0.873 9.123 8.250 -0.000 0.000 0.450 83 E N 0.554 120.717 120.200 -0.061 0.000 2.107 83 E HA -0.195 4.158 4.350 0.005 0.000 0.191 83 E C 1.519 178.104 176.600 -0.025 0.000 0.982 83 E CA 1.105 57.492 56.400 -0.023 0.000 0.809 83 E CB 0.078 29.762 29.700 -0.025 0.000 0.756 83 E HN 0.416 8.776 8.360 -0.000 0.000 0.459 84 E N 0.287 120.467 120.200 -0.033 0.000 2.106 84 E HA -0.150 4.202 4.350 0.005 0.000 0.192 84 E C 1.989 178.557 176.600 -0.054 0.000 0.984 84 E CA 0.958 57.331 56.400 -0.044 0.000 0.806 84 E CB -0.087 29.590 29.700 -0.038 0.000 0.750 84 E HN 0.371 8.731 8.360 -0.000 0.000 0.458 85 A N 0.994 123.801 122.820 -0.022 0.000 1.902 85 A HA -0.169 4.154 4.320 0.005 0.000 0.217 85 A C 2.140 179.694 177.584 -0.050 0.000 1.181 85 A CA 1.039 53.069 52.037 -0.012 0.000 0.623 85 A CB -0.508 18.551 19.000 0.099 0.000 0.818 85 A HN 0.243 8.393 8.150 -0.000 0.000 0.443 86 L N 0.203 121.409 121.223 -0.028 0.000 2.046 86 L HA -0.136 4.207 4.340 0.005 0.000 0.208 86 L C 2.153 178.983 176.870 -0.066 0.000 1.077 86 L CA 2.366 57.188 54.840 -0.030 0.000 0.747 86 L CB -0.684 41.415 42.059 0.066 0.000 0.896 86 L HN 0.531 8.761 8.230 -0.000 0.000 0.432 87 E N -0.512 119.641 120.200 -0.078 0.000 2.085 87 E HA -0.260 4.093 4.350 0.005 0.000 0.194 87 E C 2.256 178.727 176.600 -0.215 0.000 0.994 87 E CA 1.699 58.029 56.400 -0.116 0.000 0.801 87 E CB -0.329 29.309 29.700 -0.103 0.000 0.743 87 E HN 0.506 8.866 8.360 -0.000 0.000 0.453 88 L N 0.754 121.813 121.223 -0.273 0.000 2.017 88 L HA -0.204 4.138 4.340 0.005 0.000 0.208 88 L C 2.479 178.928 176.870 -0.700 0.000 1.073 88 L CA 0.686 55.206 54.840 -0.533 0.000 0.745 88 L CB -0.352 41.463 42.059 -0.407 0.000 0.894 88 L HN 0.214 8.444 8.230 -0.000 0.000 0.432 89 I N 0.283 120.670 120.570 -0.305 0.000 2.151 89 I HA -0.331 3.841 4.170 0.005 0.000 0.243 89 I C 2.255 178.318 176.117 -0.089 0.000 1.080 89 I CA 1.645 62.883 61.300 -0.103 0.000 1.339 89 I CB -1.101 36.872 38.000 -0.045 0.000 1.039 89 I HN 0.423 8.633 8.210 -0.000 0.000 0.409 90 N N 1.101 119.735 118.700 -0.110 0.000 2.120 90 N HA -0.116 4.627 4.740 0.005 0.000 0.188 90 N C 1.947 177.411 175.510 -0.076 0.000 1.024 90 N CA 1.558 54.574 53.050 -0.057 0.000 0.852 90 N CB -0.692 37.766 38.487 -0.047 0.000 1.003 90 N HN 0.426 8.806 8.380 -0.000 0.000 0.424 91 G N -0.167 108.521 108.800 -0.186 0.000 2.418 91 G HA2 -0.224 3.739 3.960 0.005 0.000 0.217 91 G HA3 -0.224 3.739 3.960 0.005 0.000 0.217 91 G C 1.375 176.242 174.900 -0.056 0.000 1.158 91 G CA 0.449 45.447 45.100 -0.170 0.000 0.771 91 G HN 0.398 8.688 8.290 -0.000 0.000 0.545 92 Y N 0.282 120.566 120.300 -0.026 0.000 2.242 92 Y HA 0.012 4.564 4.550 0.003 0.000 0.291 92 Y C 2.782 178.705 175.900 0.038 0.000 1.137 92 Y CA 0.166 58.264 58.100 -0.002 0.000 1.181 92 Y CB -0.100 38.352 38.460 -0.013 0.000 0.989 92 Y HN 0.109 8.389 8.280 -0.000 0.000 0.527 93 I N 0.143 120.832 120.570 0.199 0.000 2.226 93 I HA -0.341 3.832 4.170 0.005 0.000 0.245 93 I C 2.294 178.484 176.117 0.122 0.000 1.100 93 I CA 1.439 62.833 61.300 0.156 0.000 1.374 93 I CB -0.414 37.656 38.000 0.116 0.000 1.057 93 I HN 0.359 8.569 8.210 -0.000 0.000 0.413 94 Q N 0.690 120.543 119.800 0.088 0.000 2.050 94 Q HA -0.214 4.129 4.340 0.005 0.000 0.202 94 Q C 2.237 178.291 176.000 0.090 0.000 0.980 94 Q CA 1.473 57.319 55.803 0.072 0.000 0.840 94 Q CB -0.049 28.715 28.738 0.043 0.000 0.898 94 Q HN 0.433 8.703 8.270 -0.000 0.000 0.424 95 K N 0.256 120.719 120.400 0.106 0.000 2.147 95 K HA -0.122 4.201 4.320 0.005 0.000 0.205 95 K C 1.957 178.628 176.600 0.119 0.000 1.049 95 K CA 0.985 57.340 56.287 0.112 0.000 0.936 95 K CB -0.052 32.529 32.500 0.136 0.000 0.722 95 K HN 0.240 8.490 8.250 -0.000 0.000 0.446 96 I N 1.053 121.707 120.570 0.141 0.000 2.406 96 I HA -0.220 3.953 4.170 0.005 0.000 0.249 96 I C 2.113 178.306 176.117 0.127 0.000 1.122 96 I CA 1.092 62.480 61.300 0.147 0.000 1.431 96 I CB -0.048 38.072 38.000 0.200 0.000 1.087 96 I HN 0.080 8.290 8.210 -0.000 0.000 0.424 97 K N 0.546 121.017 120.400 0.118 0.000 2.148 97 K HA -0.117 4.206 4.320 0.005 0.000 0.204 97 K C 2.264 178.921 176.600 0.095 0.000 1.050 97 K CA 1.698 58.048 56.287 0.105 0.000 0.942 97 K CB -0.179 32.382 32.500 0.102 0.000 0.724 97 K HN 0.360 8.610 8.250 -0.000 0.000 0.446 98 S N -0.342 115.411 115.700 0.089 0.000 2.447 98 S HA -0.035 4.438 4.470 0.005 0.000 0.233 98 S C 1.602 176.245 174.600 0.072 0.000 1.006 98 S CA 1.088 59.334 58.200 0.078 0.000 0.957 98 S CB -0.128 63.115 63.200 0.070 0.000 0.773 98 S HN 0.467 8.777 8.310 -0.000 0.000 0.507 99 G N 1.016 109.863 108.800 0.078 0.000 2.176 99 G HA2 -0.359 3.604 3.960 0.005 0.000 0.253 99 G HA3 -0.359 3.604 3.960 0.005 0.000 0.253 99 G C 0.582 175.521 174.900 0.066 0.000 0.979 99 G CA 0.668 45.810 45.100 0.070 0.000 0.641 99 G HN 0.613 8.903 8.290 -0.000 0.000 0.530 100 E N 0.025 120.266 120.200 0.068 0.000 2.085 100 E HA -0.076 4.277 4.350 0.005 0.000 0.194 100 E C 0.670 177.311 176.600 0.069 0.000 0.994 100 E CA 1.399 57.838 56.400 0.064 0.000 0.801 100 E CB 0.031 29.771 29.700 0.066 0.000 0.743 100 E HN 0.562 8.922 8.360 -0.000 0.000 0.453 101 E N 0.953 121.201 120.200 0.081 0.000 2.343 101 E HA 0.184 4.537 4.350 0.005 0.000 0.270 101 E C -1.254 175.395 176.600 0.081 0.000 0.895 101 E CA -0.633 55.813 56.400 0.076 0.000 0.767 101 E CB 1.765 31.518 29.700 0.088 0.000 1.248 101 E HN 0.187 8.547 8.360 -0.000 0.000 0.440 102 D N -0.519 119.923 120.400 0.069 0.000 2.268 102 D HA 0.144 4.787 4.640 0.005 0.000 0.249 102 D C 0.769 177.129 176.300 0.100 0.000 1.008 102 D CA -0.715 53.345 54.000 0.101 0.000 0.939 102 D CB 0.792 41.650 40.800 0.096 0.000 1.170 102 D HN 0.332 8.702 8.370 -0.000 0.000 0.468 103 F N 0.593 120.561 119.950 0.029 0.000 2.091 103 F HA -0.199 4.331 4.527 0.005 0.000 0.299 103 F C 1.860 177.663 175.800 0.005 0.000 1.103 103 F CA 1.800 59.815 58.000 0.026 0.000 1.228 103 F CB -0.018 39.004 39.000 0.038 0.000 0.984 103 F HN 0.374 8.674 8.300 -0.000 0.000 0.477 104 E N -0.350 119.948 120.200 0.163 0.000 2.110 104 E HA -0.182 4.171 4.350 0.005 0.000 0.193 104 E C 2.443 178.992 176.600 -0.086 0.000 0.988 104 E CA 1.321 57.768 56.400 0.078 0.000 0.804 104 E CB -0.496 29.277 29.700 0.121 0.000 0.745 104 E HN 0.367 8.727 8.360 -0.000 0.000 0.458 105 S N -0.208 115.446 115.700 -0.076 0.000 2.355 105 S HA -0.062 4.410 4.470 0.005 0.000 0.222 105 S C 1.836 176.313 174.600 -0.205 0.000 1.031 105 S CA 0.732 58.867 58.200 -0.109 0.000 0.993 105 S CB -0.185 62.984 63.200 -0.052 0.000 0.859 105 S HN 0.179 8.489 8.310 -0.000 0.000 0.453 106 L N 1.127 122.217 121.223 -0.221 0.000 2.046 106 L HA -0.058 4.284 4.340 0.005 0.000 0.208 106 L C 3.015 179.651 176.870 -0.390 0.000 1.077 106 L CA 1.271 55.942 54.840 -0.282 0.000 0.747 106 L CB -0.881 40.976 42.059 -0.336 0.000 0.896 106 L HN 0.431 8.661 8.230 -0.000 0.000 0.432 107 A N -0.289 122.244 122.820 -0.478 0.000 1.902 107 A HA -0.187 4.135 4.320 0.005 0.000 0.217 107 A C 2.518 179.983 177.584 -0.198 0.000 1.181 107 A CA 2.086 53.885 52.037 -0.397 0.000 0.623 107 A CB -0.585 18.145 19.000 -0.450 0.000 0.818 107 A HN 0.391 8.541 8.150 -0.000 0.000 0.443 108 S N -0.274 115.309 115.700 -0.195 0.000 2.368 108 S HA -0.207 4.266 4.470 0.005 0.000 0.225 108 S C 2.108 176.623 174.600 -0.142 0.000 1.030 108 S CA 1.652 59.758 58.200 -0.156 0.000 0.999 108 S CB -0.306 62.798 63.200 -0.160 0.000 0.844 108 S HN 0.717 9.027 8.310 -0.000 0.000 0.459 109 Q N -0.737 118.858 119.800 -0.343 0.000 2.096 109 Q HA 0.118 4.461 4.340 0.005 0.000 0.197 109 Q C 1.005 176.699 176.000 -0.510 0.000 0.964 109 Q CA 1.126 56.555 55.803 -0.623 0.000 0.838 109 Q CB -0.002 27.892 28.738 -1.407 0.000 0.906 109 Q HN 0.601 8.871 8.270 -0.000 0.000 0.444 110 F N -1.205 118.717 119.950 -0.047 0.000 2.767 110 F HA 0.237 4.765 4.527 0.002 0.000 0.323 110 F C 0.708 176.430 175.800 -0.131 0.000 1.091 110 F CA -0.675 57.241 58.000 -0.140 0.000 1.192 110 F CB 1.040 39.861 39.000 -0.297 0.000 1.056 110 F HN -0.208 8.092 8.300 -0.000 0.000 0.571 111 S N 0.934 116.672 115.700 0.063 0.000 2.528 111 S HA 0.037 4.510 4.470 0.005 0.000 0.277 111 S C 0.681 175.323 174.600 0.071 0.000 1.297 111 S CA -0.456 57.751 58.200 0.012 0.000 1.052 111 S CB 0.366 63.540 63.200 -0.044 0.000 0.917 111 S HN 0.139 8.450 8.310 -0.000 0.000 0.492 112 D N 2.948 123.318 120.400 -0.050 0.000 2.344 112 D HA 0.103 4.746 4.640 0.005 0.000 0.242 112 D C 0.127 176.450 176.300 0.039 0.000 1.159 112 D CA 0.173 54.106 54.000 -0.112 0.000 0.859 112 D CB -0.264 40.451 40.800 -0.140 0.000 0.925 112 D HN 0.390 8.760 8.370 -0.000 0.000 0.510 113 C N 0.696 120.090 119.300 0.157 0.000 2.435 113 C HA 0.276 4.739 4.460 0.005 0.000 0.333 113 C C 2.176 177.347 174.990 0.302 0.000 1.202 113 C CA -0.439 58.699 59.018 0.201 0.000 1.830 113 C CB 1.121 28.967 27.740 0.176 0.000 2.326 113 C HN 0.313 8.543 8.230 -0.000 0.000 0.507 114 S N 2.369 118.201 115.700 0.220 0.000 2.469 114 S HA -0.151 4.322 4.470 0.005 0.000 0.238 114 S C 1.496 176.102 174.600 0.009 0.000 0.998 114 S CA 1.467 59.726 58.200 0.098 0.000 0.957 114 S CB -0.593 62.646 63.200 0.065 0.000 0.764 114 S HN 1.190 9.500 8.310 -0.000 0.000 0.514 115 S N 1.743 117.499 115.700 0.094 0.000 2.555 115 S HA 0.280 4.753 4.470 0.005 0.000 0.230 115 S C 1.887 176.514 174.600 0.046 0.000 0.978 115 S CA 0.400 58.653 58.200 0.088 0.000 0.934 115 S CB -0.599 62.721 63.200 0.199 0.000 0.766 115 S HN 0.707 9.017 8.310 -0.000 0.000 0.533 116 A N 2.861 125.695 122.820 0.022 0.000 1.948 116 A HA -0.163 4.160 4.320 0.005 0.000 0.220 116 A C 2.217 179.702 177.584 -0.165 0.000 1.177 116 A CA 1.567 53.583 52.037 -0.035 0.000 0.636 116 A CB -0.513 18.537 19.000 0.084 0.000 0.815 116 A HN 0.394 8.544 8.150 -0.000 0.000 0.449 117 K N -0.215 120.026 120.400 -0.265 0.000 2.209 117 K HA -0.025 4.298 4.320 0.005 0.000 0.204 117 K C 1.435 177.955 176.600 -0.134 0.000 1.048 117 K CA 1.195 57.326 56.287 -0.260 0.000 0.940 117 K CB -0.633 31.713 32.500 -0.256 0.000 0.729 117 K HN 0.471 8.721 8.250 -0.000 0.000 0.451 118 A N 0.828 123.606 122.820 -0.071 0.000 2.684 118 A HA 0.193 4.515 4.320 0.005 0.000 0.288 118 A C -0.088 177.509 177.584 0.023 0.000 1.337 118 A CA -0.339 51.688 52.037 -0.018 0.000 0.946 118 A CB -0.348 18.658 19.000 0.010 0.000 1.093 118 A HN 0.322 8.472 8.150 -0.000 0.000 0.543 119 R N -1.702 118.799 120.500 0.001 0.000 3.758 119 R HA -0.257 4.086 4.340 0.005 0.000 0.299 119 R C 1.149 177.534 176.300 0.142 0.000 1.182 119 R CA 0.754 56.879 56.100 0.040 0.000 0.809 119 R CB -2.315 28.024 30.300 0.065 0.000 1.249 119 R HN 1.684 9.954 8.270 -0.000 0.000 0.497 120 G N 0.012 108.896 108.800 0.141 0.000 2.199 120 G HA2 -0.366 3.597 3.960 0.005 0.000 0.254 120 G HA3 -0.366 3.597 3.960 0.005 0.000 0.254 120 G C -0.102 175.006 174.900 0.346 0.000 0.982 120 G CA 0.229 45.496 45.100 0.279 0.000 0.632 120 G HN 0.550 8.840 8.290 -0.000 0.000 0.529 121 D N 0.427 120.965 120.400 0.230 0.000 2.401 121 D HA 0.362 5.005 4.640 0.005 0.000 0.254 121 D C 1.612 178.012 176.300 0.166 0.000 1.192 121 D CA -0.011 54.100 54.000 0.186 0.000 0.885 121 D CB 0.224 41.093 40.800 0.115 0.000 1.147 121 D HN 0.199 8.569 8.370 -0.000 0.000 0.478 122 L N 3.192 124.524 121.223 0.182 0.000 2.640 122 L HA 0.333 4.676 4.340 0.005 0.000 0.230 122 L C 1.515 178.478 176.870 0.154 0.000 1.123 122 L CA 0.124 55.047 54.840 0.138 0.000 0.900 122 L CB -0.728 41.389 42.059 0.096 0.000 1.146 122 L HN 0.741 8.971 8.230 -0.000 0.000 0.484 123 G N 0.732 109.614 108.800 0.137 0.000 2.750 123 G HA2 -0.155 3.808 3.960 0.005 0.000 0.228 123 G HA3 -0.155 3.808 3.960 0.005 0.000 0.228 123 G C -0.189 174.785 174.900 0.124 0.000 1.367 123 G CA -0.386 44.776 45.100 0.104 0.000 0.871 123 G HN 0.421 8.711 8.290 -0.000 0.000 0.560 124 A N -0.375 122.473 122.820 0.048 0.000 2.316 124 A HA 0.992 5.314 4.320 0.005 0.000 0.284 124 A C -0.150 177.461 177.584 0.047 0.000 1.115 124 A CA 0.699 52.686 52.037 -0.084 0.000 0.812 124 A CB 0.413 19.362 19.000 -0.085 0.000 1.064 124 A HN 2.152 10.302 8.150 -0.000 0.000 0.489 125 F N -0.297 119.675 119.950 0.036 0.000 2.686 125 F HA 0.772 5.302 4.527 0.004 0.000 0.311 125 F C -0.029 175.885 175.800 0.190 0.000 1.128 125 F CA -0.511 57.542 58.000 0.087 0.000 0.946 125 F CB 1.000 40.051 39.000 0.084 0.000 1.336 125 F HN 0.665 8.965 8.300 -0.000 0.000 0.457 126 S N 0.195 116.159 115.700 0.440 0.000 2.759 126 S HA 0.674 5.147 4.470 0.005 0.000 0.310 126 S C -0.548 174.307 174.600 0.425 0.000 1.123 126 S CA -1.236 57.215 58.200 0.418 0.000 0.959 126 S CB 1.548 64.864 63.200 0.193 0.000 1.172 126 S HN 0.830 9.140 8.310 -0.000 0.000 0.539 127 R N -0.331 120.198 120.500 0.049 0.000 2.679 127 R HA 0.429 4.772 4.340 0.005 0.000 0.268 127 R C 1.236 177.539 176.300 0.005 0.000 1.044 127 R CA 1.132 57.161 56.100 -0.118 0.000 1.105 127 R CB -0.025 30.024 30.300 -0.418 0.000 0.989 127 R HN 1.284 9.554 8.270 -0.000 0.000 0.447 128 G N 0.987 109.793 108.800 0.011 0.000 2.179 128 G HA2 -0.254 3.709 3.960 0.005 0.000 0.220 128 G HA3 -0.254 3.709 3.960 0.005 0.000 0.220 128 G C 0.524 175.439 174.900 0.026 0.000 0.990 128 G CA 0.209 45.316 45.100 0.012 0.000 0.646 128 G HN 0.644 8.934 8.290 -0.000 0.000 0.517 129 Q N -1.182 118.646 119.800 0.046 0.000 2.477 129 Q HA 0.417 4.759 4.340 0.005 0.000 0.252 129 Q C 1.152 177.100 176.000 -0.087 0.000 0.869 129 Q CA 0.223 56.025 55.803 -0.001 0.000 0.969 129 Q CB 0.449 29.206 28.738 0.032 0.000 1.144 129 Q HN 0.452 8.722 8.270 -0.000 0.000 0.577 130 M N 1.187 120.712 119.600 -0.124 0.000 2.573 130 M HA 0.271 4.754 4.480 0.005 0.000 0.309 130 M C -0.055 176.181 176.300 -0.106 0.000 1.202 130 M CA -0.379 54.777 55.300 -0.240 0.000 0.975 130 M CB 1.009 33.362 32.600 -0.413 0.000 1.600 130 M HN 0.059 8.349 8.290 -0.000 0.000 0.479 131 Q N 0.577 120.310 119.800 -0.111 0.000 2.369 131 Q HA -0.087 4.256 4.340 0.005 0.000 0.295 131 Q C 0.570 176.600 176.000 0.050 0.000 1.075 131 Q CA 0.250 56.045 55.803 -0.013 0.000 0.941 131 Q CB 0.494 29.239 28.738 0.013 0.000 1.260 131 Q HN 0.391 8.661 8.270 -0.000 0.000 0.417 132 K N 2.474 122.907 120.400 0.055 0.000 2.057 132 K HA -0.116 4.207 4.320 0.005 0.000 0.207 132 K C -0.984 175.669 176.600 0.089 0.000 1.049 132 K CA 1.573 57.899 56.287 0.066 0.000 0.931 132 K CB -0.983 31.544 32.500 0.045 0.000 0.714 132 K HN 0.390 8.640 8.250 -0.000 0.000 0.440 133 P HA -0.075 4.345 4.420 -0.000 0.000 0.217 133 P C 1.074 178.418 177.300 0.074 0.000 1.151 133 P CA 0.861 64.018 63.100 0.095 0.000 0.828 133 P CB -0.051 31.730 31.700 0.135 0.000 0.788 134 F N 1.035 120.944 119.950 -0.067 0.000 2.102 134 F HA -0.184 4.346 4.527 0.004 0.000 0.298 134 F C 2.389 178.170 175.800 -0.032 0.000 1.105 134 F CA 1.662 59.574 58.000 -0.147 0.000 1.239 134 F CB -0.268 38.536 39.000 -0.326 0.000 0.991 134 F HN -0.107 8.193 8.300 -0.000 0.000 0.474 135 E N -0.016 120.353 120.200 0.281 0.000 2.047 135 E HA -0.241 4.112 4.350 0.005 0.000 0.191 135 E C 1.828 178.633 176.600 0.342 0.000 0.987 135 E CA 1.672 58.299 56.400 0.378 0.000 0.799 135 E CB -0.243 29.622 29.700 0.277 0.000 0.752 135 E HN 0.368 8.728 8.360 -0.000 0.000 0.449 136 D N 0.466 120.966 120.400 0.167 0.000 2.104 136 D HA -0.173 4.470 4.640 0.005 0.000 0.194 136 D C 1.865 178.200 176.300 0.057 0.000 0.994 136 D CA 1.549 55.615 54.000 0.109 0.000 0.830 136 D CB -0.436 40.386 40.800 0.037 0.000 0.959 136 D HN 0.326 8.696 8.370 -0.000 0.000 0.452 137 A N 0.611 123.413 122.820 -0.030 0.000 1.902 137 A HA -0.173 4.149 4.320 0.005 0.000 0.217 137 A C 2.459 179.970 177.584 -0.121 0.000 1.181 137 A CA 2.012 53.975 52.037 -0.123 0.000 0.623 137 A CB -0.670 18.211 19.000 -0.199 0.000 0.818 137 A HN 0.170 8.320 8.150 -0.000 0.000 0.443 138 S N -0.717 114.916 115.700 -0.112 0.000 2.365 138 S HA -0.170 4.303 4.470 0.005 0.000 0.225 138 S C 1.525 176.015 174.600 -0.182 0.000 1.039 138 S CA 1.759 59.888 58.200 -0.118 0.000 1.033 138 S CB -0.545 62.741 63.200 0.143 0.000 0.887 138 S HN 0.556 8.866 8.310 -0.000 0.000 0.447 139 F N 1.089 121.036 119.950 -0.004 0.000 2.558 139 F HA 0.184 4.714 4.527 0.005 0.000 0.298 139 F C 2.206 177.976 175.800 -0.051 0.000 1.119 139 F CA 0.521 58.506 58.000 -0.025 0.000 1.451 139 F CB -0.258 38.744 39.000 0.004 0.000 1.091 139 F HN 0.187 8.487 8.300 -0.000 0.000 0.563 140 A N -0.449 122.397 122.820 0.043 0.000 2.195 140 A HA 0.238 4.560 4.320 0.005 0.000 0.210 140 A C 0.921 178.476 177.584 -0.048 0.000 1.165 140 A CA -0.056 51.966 52.037 -0.026 0.000 0.806 140 A CB -0.455 18.475 19.000 -0.116 0.000 0.847 140 A HN 0.160 8.310 8.150 -0.000 0.000 0.482 141 L N 0.885 122.064 121.223 -0.074 0.000 2.417 141 L HA 0.258 4.601 4.340 0.005 0.000 0.268 141 L C 0.547 177.393 176.870 -0.040 0.000 1.158 141 L CA -0.450 54.353 54.840 -0.061 0.000 0.819 141 L CB 0.698 42.693 42.059 -0.107 0.000 1.112 141 L HN 0.308 8.538 8.230 -0.000 0.000 0.458 142 R N 0.636 121.136 120.500 -0.001 0.000 2.560 142 R HA 0.260 4.603 4.340 0.005 0.000 0.270 142 R C -0.247 176.022 176.300 -0.052 0.000 1.074 142 R CA -0.672 55.420 56.100 -0.014 0.000 1.140 142 R CB 0.483 30.793 30.300 0.016 0.000 1.073 142 R HN 0.496 8.766 8.270 -0.000 0.000 0.527 143 T N 1.282 115.799 114.554 -0.062 0.000 2.871 143 T HA 0.154 4.507 4.350 0.005 0.000 0.296 143 T C 1.252 175.915 174.700 -0.063 0.000 0.998 143 T CA 1.452 63.506 62.100 -0.077 0.000 1.162 143 T CB 0.577 69.404 68.868 -0.068 0.000 0.947 143 T HN 0.874 9.114 8.240 -0.000 0.000 0.536 144 G N 2.851 111.605 108.800 -0.077 0.000 2.217 144 G HA2 -0.213 3.749 3.960 0.005 0.000 0.246 144 G HA3 -0.213 3.749 3.960 0.005 0.000 0.246 144 G C 0.024 174.887 174.900 -0.061 0.000 0.990 144 G CA 0.201 45.262 45.100 -0.066 0.000 0.627 144 G HN 0.773 9.063 8.290 -0.000 0.000 0.522 145 E N 0.280 120.447 120.200 -0.056 0.000 2.277 145 E HA 0.643 4.996 4.350 0.005 0.000 0.274 145 E C 0.132 176.695 176.600 -0.062 0.000 1.022 145 E CA -0.747 55.637 56.400 -0.027 0.000 0.853 145 E CB 0.620 30.330 29.700 0.016 0.000 1.086 145 E HN 0.356 8.716 8.360 -0.000 0.000 0.397 146 M N 2.927 122.508 119.600 -0.032 0.000 2.404 146 M HA 0.259 4.742 4.480 0.005 0.000 0.338 146 M C -0.305 175.989 176.300 -0.010 0.000 1.150 146 M CA -0.488 54.787 55.300 -0.042 0.000 1.016 146 M CB 1.489 34.088 32.600 -0.001 0.000 1.672 146 M HN 0.610 8.900 8.290 -0.000 0.000 0.448 147 S N 2.740 118.427 115.700 -0.023 0.000 2.645 147 S HA 0.718 5.191 4.470 0.005 0.000 0.266 147 S C 0.341 174.959 174.600 0.030 0.000 1.258 147 S CA -0.449 57.733 58.200 -0.030 0.000 0.990 147 S CB 1.057 64.216 63.200 -0.067 0.000 0.967 147 S HN 0.869 9.179 8.310 -0.000 0.000 0.556 148 G N -0.093 108.725 108.800 0.031 0.000 2.494 148 G HA2 0.540 4.503 3.960 0.005 0.000 0.270 148 G HA3 0.540 4.503 3.960 0.005 0.000 0.270 148 G C -2.941 172.008 174.900 0.080 0.000 1.423 148 G CA -1.785 43.365 45.100 0.084 0.000 1.055 148 G HN 0.604 8.894 8.290 -0.000 0.000 0.536 149 P HA 0.301 4.721 4.420 -0.000 0.000 0.271 149 P C -0.709 176.615 177.300 0.040 0.000 1.220 149 P CA -0.120 62.985 63.100 0.007 0.000 0.768 149 P CB 1.273 32.945 31.700 -0.046 0.000 0.848 150 V N 5.325 125.238 119.914 -0.001 0.000 2.444 150 V HA 0.372 4.495 4.120 0.005 0.000 0.294 150 V C -0.370 175.814 176.094 0.150 0.000 1.022 150 V CA -0.399 61.980 62.300 0.132 0.000 0.850 150 V CB 0.811 32.675 31.823 0.069 0.000 0.992 150 V HN 0.328 8.518 8.190 -0.000 0.000 0.426 151 F N 3.336 123.411 119.950 0.209 0.000 2.408 151 F HA 0.701 5.231 4.527 0.005 0.000 0.344 151 F C 0.865 176.816 175.800 0.251 0.000 1.112 151 F CA -0.219 57.924 58.000 0.239 0.000 1.096 151 F CB 1.984 41.081 39.000 0.162 0.000 1.129 151 F HN 0.600 8.900 8.300 -0.000 0.000 0.486 152 T N -2.223 112.597 114.554 0.444 0.000 2.831 152 T HA 0.295 4.648 4.350 0.005 0.000 0.287 152 T C 0.414 175.276 174.700 0.270 0.000 1.070 152 T CA -0.819 61.480 62.100 0.332 0.000 1.010 152 T CB 1.369 70.451 68.868 0.356 0.000 1.264 152 T HN 0.332 8.572 8.240 -0.000 0.000 0.532 153 D N 0.506 121.017 120.400 0.184 0.000 2.309 153 D HA -0.014 4.628 4.640 0.005 0.000 0.212 153 D C 1.944 178.296 176.300 0.086 0.000 0.968 153 D CA 0.973 55.052 54.000 0.132 0.000 0.882 153 D CB -0.217 40.635 40.800 0.087 0.000 0.918 153 D HN 0.467 8.837 8.370 -0.000 0.000 0.503 154 S N -0.878 114.888 115.700 0.109 0.000 2.425 154 S HA 0.299 4.772 4.470 0.005 0.000 0.225 154 S C 1.258 175.793 174.600 -0.107 0.000 1.024 154 S CA 0.689 58.903 58.200 0.024 0.000 0.951 154 S CB 0.817 64.076 63.200 0.099 0.000 0.796 154 S HN 0.499 8.809 8.310 -0.000 0.000 0.498 155 G N 0.417 109.182 108.800 -0.059 0.000 2.534 155 G HA2 0.249 4.211 3.960 0.005 0.000 0.142 155 G HA3 0.249 4.211 3.960 0.005 0.000 0.142 155 G C -1.790 173.088 174.900 -0.035 0.000 1.178 155 G CA -0.914 44.089 45.100 -0.162 0.000 1.037 155 G HN 0.177 8.467 8.290 -0.000 0.000 0.474 156 I N 1.599 122.072 120.570 -0.162 0.000 2.433 156 I HA 0.483 4.656 4.170 0.005 0.000 0.292 156 I C -0.595 175.403 176.117 -0.198 0.000 1.001 156 I CA -0.831 60.331 61.300 -0.230 0.000 1.119 156 I CB 2.001 39.788 38.000 -0.355 0.000 1.289 156 I HN 0.406 8.616 8.210 -0.000 0.000 0.438 157 H N 6.094 125.172 119.070 0.013 0.000 2.569 157 H HA 0.578 5.137 4.556 0.005 0.000 0.357 157 H C -0.862 174.535 175.328 0.115 0.000 1.153 157 H CA -0.711 55.436 56.048 0.165 0.000 1.193 157 H CB 2.838 32.825 29.762 0.376 0.000 1.602 157 H HN 0.353 8.633 8.280 -0.000 0.000 0.523 158 I N 3.646 124.398 120.570 0.304 0.000 2.377 158 I HA 0.276 4.449 4.170 0.005 0.000 0.293 158 I C -0.106 176.242 176.117 0.386 0.000 0.987 158 I CA -0.410 61.068 61.300 0.297 0.000 1.185 158 I CB 1.412 39.618 38.000 0.344 0.000 1.341 158 I HN 0.266 8.476 8.210 -0.000 0.000 0.455 159 I N 6.714 127.392 120.570 0.180 0.000 2.433 159 I HA 0.353 4.525 4.170 0.005 0.000 0.292 159 I C -0.955 175.098 176.117 -0.107 0.000 1.001 159 I CA -0.795 60.534 61.300 0.048 0.000 1.119 159 I CB 2.095 39.940 38.000 -0.258 0.000 1.289 159 I HN 0.330 8.540 8.210 -0.000 0.000 0.438 160 L N 7.080 128.142 121.223 -0.268 0.000 2.305 160 L HA 0.487 4.829 4.340 0.005 0.000 0.284 160 L C -0.120 176.602 176.870 -0.247 0.000 1.013 160 L CA -0.335 54.258 54.840 -0.412 0.000 0.819 160 L CB 1.281 42.792 42.059 -0.914 0.000 1.227 160 L HN 0.561 8.791 8.230 -0.000 0.000 0.417 161 R N 2.303 122.687 120.500 -0.193 0.000 2.267 161 R HA 0.320 4.663 4.340 0.005 0.000 0.319 161 R C 0.435 176.641 176.300 -0.157 0.000 1.067 161 R CA 0.701 56.698 56.100 -0.172 0.000 0.936 161 R CB 0.735 30.928 30.300 -0.178 0.000 1.006 161 R HN 0.886 9.156 8.270 -0.000 0.000 0.452 162 T N -0.129 114.338 114.554 -0.144 0.000 2.990 162 T HA 0.247 4.599 4.350 0.005 0.000 0.250 162 T C 0.258 174.893 174.700 -0.108 0.000 1.041 162 T CA 0.016 62.047 62.100 -0.114 0.000 1.010 162 T CB 0.292 69.109 68.868 -0.086 0.000 1.003 162 T HN 0.633 8.873 8.240 -0.000 0.000 0.499 163 E N 0.000 120.116 120.200 -0.140 0.000 2.725 163 E HA 0.000 4.353 4.350 0.005 0.000 0.291 163 E CA 0.000 56.321 56.400 -0.132 0.000 0.976 163 E CB 0.000 29.629 29.700 -0.119 0.000 0.812 163 E HN 0.000 8.360 8.360 -0.000 0.000 0.440