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 2vvh_1_C DATA FIRST_RESID -1 DATA SEQUENCE HHMSAIKPDM KINLRMEGNV NGHHFVIDGD GTGKPFEGKQ SMDLEVKEGG DATA SEQUENCE PLPFAFDILT TAFXXXNRVF AEYPDHIQDY FKQSFPKGYS WERSLTFEDG DATA SEQUENCE GICIARNDIT MEGDTFYNKV RFHGVNFPAN GPVMQKKTLK WEPSTEKMYV DATA SEQUENCE RDGVLTGDIT MALLLEGNAH YRCDSRTTYK AKEKGVKLPG YHLVDHCIEI DATA SEQUENCE LSHDKDYNKV KLYEHAVAHS GLPDN 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.397 175.328 0.115 0.000 0.993 -1 H CA 0.000 56.070 56.048 0.037 0.000 1.023 -1 H CB 0.000 29.808 29.762 0.077 0.000 1.292 0 H N -0.174 118.985 119.070 0.149 0.000 3.017 0 H HA 0.305 5.020 4.556 0.266 0.000 0.346 0 H C -1.067 174.304 175.328 0.070 0.000 1.286 0 H CA -1.144 54.954 56.048 0.084 0.000 1.120 0 H CB 0.818 30.604 29.762 0.040 0.000 1.860 0 H HN 0.048 8.328 8.280 -0.000 0.000 0.542 1 M N 2.372 122.038 119.600 0.111 0.000 2.268 1 M HA 0.033 4.673 4.480 0.266 0.000 0.349 1 M C 1.373 177.730 176.300 0.094 0.000 1.485 1 M CA 0.182 55.519 55.300 0.062 0.000 1.094 1 M CB 1.136 33.789 32.600 0.089 0.000 1.843 1 M HN 0.770 9.060 8.290 -0.000 0.000 0.460 2 S N 2.706 118.416 115.700 0.015 0.000 2.428 2 S HA 0.063 4.693 4.470 0.266 0.000 0.230 2 S C 1.349 176.044 174.600 0.158 0.000 1.014 2 S CA 0.403 58.659 58.200 0.094 0.000 0.957 2 S CB -0.201 63.041 63.200 0.070 0.000 0.784 2 S HN 1.051 9.361 8.310 -0.000 0.000 0.499 3 A N 0.299 123.186 122.820 0.112 0.000 3.021 3 A HA -0.155 4.325 4.320 0.266 0.000 0.257 3 A C 0.270 177.875 177.584 0.035 0.000 1.277 3 A CA 0.956 53.041 52.037 0.079 0.000 1.012 3 A CB -2.695 16.355 19.000 0.085 0.000 1.147 3 A HN 0.658 8.808 8.150 -0.000 0.000 0.861 4 I N 0.941 121.544 120.570 0.055 0.000 2.379 4 I HA 0.161 4.490 4.170 0.266 0.000 0.290 4 I C 0.750 176.952 176.117 0.141 0.000 1.063 4 I CA -0.040 61.261 61.300 0.003 0.000 1.351 4 I CB 0.794 38.761 38.000 -0.055 0.000 1.410 4 I HN 0.232 8.441 8.210 -0.000 0.000 0.505 5 K N 7.732 128.173 120.400 0.069 0.000 2.154 5 K HA 0.231 4.711 4.320 0.266 0.000 0.264 5 K C -1.657 175.092 176.600 0.247 0.000 1.008 5 K CA -1.338 55.029 56.287 0.132 0.000 0.937 5 K CB 0.464 32.991 32.500 0.045 0.000 1.002 5 K HN 0.246 8.496 8.250 -0.000 0.000 0.469 6 P HA -0.125 4.295 4.420 -0.000 0.000 0.222 6 P C -0.709 176.733 177.300 0.236 0.000 1.147 6 P CA 1.289 64.592 63.100 0.337 0.000 0.790 6 P CB 0.328 32.131 31.700 0.171 0.000 0.780 7 D N -0.334 120.162 120.400 0.160 0.000 2.505 7 D HA 0.284 5.083 4.640 0.266 0.000 0.250 7 D C -0.126 176.240 176.300 0.110 0.000 1.164 7 D CA -0.132 53.951 54.000 0.138 0.000 0.870 7 D CB 1.293 42.151 40.800 0.096 0.000 1.160 7 D HN -0.102 8.268 8.370 -0.000 0.000 0.549 8 M N 1.165 120.862 119.600 0.162 0.000 2.602 8 M HA 0.370 5.009 4.480 0.266 0.000 0.312 8 M C 0.063 176.444 176.300 0.136 0.000 1.181 8 M CA -0.633 54.735 55.300 0.113 0.000 0.910 8 M CB 2.566 35.256 32.600 0.149 0.000 1.723 8 M HN -0.030 8.260 8.290 -0.000 0.000 0.459 9 K N 1.403 121.826 120.400 0.040 0.000 2.095 9 K HA 0.795 5.275 4.320 0.266 0.000 0.252 9 K C -0.934 175.703 176.600 0.062 0.000 0.977 9 K CA -0.502 55.802 56.287 0.027 0.000 0.900 9 K CB 1.533 34.011 32.500 -0.037 0.000 1.060 9 K HN 0.519 8.769 8.250 -0.000 0.000 0.449 10 I N 1.463 122.060 120.570 0.045 0.000 2.499 10 I HA 0.222 4.552 4.170 0.266 0.000 0.288 10 I C -0.669 175.439 176.117 -0.015 0.000 1.048 10 I CA -0.799 60.546 61.300 0.074 0.000 1.062 10 I CB 1.741 39.803 38.000 0.104 0.000 1.238 10 I HN 0.509 8.719 8.210 -0.000 0.000 0.426 11 N N 7.606 126.257 118.700 -0.081 0.000 2.342 11 N HA 0.681 5.581 4.740 0.266 0.000 0.293 11 N C -1.906 173.659 175.510 0.092 0.000 1.026 11 N CA -0.393 52.637 53.050 -0.034 0.000 0.857 11 N CB 2.671 41.073 38.487 -0.142 0.000 1.256 11 N HN 0.689 9.069 8.380 -0.000 0.000 0.484 12 L N 2.387 123.690 121.223 0.133 0.000 2.472 12 L HA 0.569 5.069 4.340 0.266 0.000 0.260 12 L C -1.344 175.634 176.870 0.180 0.000 0.963 12 L CA -0.727 54.220 54.840 0.178 0.000 0.829 12 L CB 2.029 44.217 42.059 0.215 0.000 1.348 12 L HN 0.585 8.815 8.230 -0.000 0.000 0.408 13 R N 5.167 125.773 120.500 0.178 0.000 2.502 13 R HA 0.566 5.066 4.340 0.266 0.000 0.300 13 R C -1.499 174.897 176.300 0.158 0.000 0.984 13 R CA -0.596 55.602 56.100 0.163 0.000 0.882 13 R CB 1.768 32.144 30.300 0.126 0.000 1.180 13 R HN 0.803 9.073 8.270 -0.000 0.000 0.444 14 M N 3.484 123.206 119.600 0.203 0.000 2.336 14 M HA 0.406 5.045 4.480 0.266 0.000 0.342 14 M C -1.204 175.146 176.300 0.082 0.000 1.128 14 M CA -0.230 55.168 55.300 0.163 0.000 1.016 14 M CB 1.630 34.387 32.600 0.262 0.000 1.665 14 M HN 0.604 8.894 8.290 -0.000 0.000 0.445 15 E N 2.596 122.774 120.200 -0.037 0.000 2.266 15 E HA 0.783 5.293 4.350 0.266 0.000 0.268 15 E C -0.747 175.585 176.600 -0.447 0.000 0.879 15 E CA -0.768 55.504 56.400 -0.213 0.000 0.762 15 E CB 2.565 32.220 29.700 -0.074 0.000 1.199 15 E HN 0.957 9.317 8.360 -0.000 0.000 0.422 16 G N 1.592 109.788 108.800 -1.007 0.000 2.489 16 G HA2 0.282 4.402 3.960 0.266 0.000 0.305 16 G HA3 0.282 4.402 3.960 0.266 0.000 0.305 16 G C -1.664 172.526 174.900 -1.183 0.000 1.311 16 G CA -0.545 43.859 45.100 -1.160 0.000 0.813 16 G HN 0.352 8.642 8.290 -0.000 0.000 0.480 17 N N -0.586 117.776 118.700 -0.564 0.000 2.503 17 N HA 0.486 5.385 4.740 0.266 0.000 0.287 17 N C -1.772 173.893 175.510 0.258 0.000 1.096 17 N CA -0.221 52.844 53.050 0.025 0.000 0.936 17 N CB 2.244 40.845 38.487 0.191 0.000 1.570 17 N HN 0.407 8.787 8.380 -0.000 0.000 0.504 18 V N 3.927 124.050 119.914 0.349 0.000 2.444 18 V HA 0.367 4.647 4.120 0.266 0.000 0.294 18 V C 0.406 176.593 176.094 0.155 0.000 1.022 18 V CA -0.624 61.742 62.300 0.109 0.000 0.850 18 V CB 1.099 32.577 31.823 -0.575 0.000 0.992 18 V HN 0.863 9.053 8.190 -0.000 0.000 0.426 19 N N 3.735 122.545 118.700 0.184 0.000 2.725 19 N HA -0.213 4.686 4.740 0.266 0.000 0.249 19 N C 1.047 176.671 175.510 0.191 0.000 1.103 19 N CA 1.879 55.038 53.050 0.182 0.000 0.707 19 N CB -0.922 37.668 38.487 0.171 0.000 1.043 19 N HN 1.477 9.857 8.380 -0.000 0.000 0.553 20 G N -1.802 107.119 108.800 0.203 0.000 2.175 20 G HA2 -0.340 3.780 3.960 0.266 0.000 0.244 20 G HA3 -0.340 3.780 3.960 0.266 0.000 0.244 20 G C -0.176 174.869 174.900 0.243 0.000 0.982 20 G CA 0.375 45.588 45.100 0.188 0.000 0.641 20 G HN 0.821 9.111 8.290 -0.000 0.000 0.527 21 H N 0.156 119.362 119.070 0.227 0.000 2.597 21 H HA 0.622 5.338 4.556 0.267 0.000 0.303 21 H C 0.264 175.825 175.328 0.388 0.000 1.057 21 H CA -0.557 55.666 56.048 0.293 0.000 1.261 21 H CB 0.412 30.370 29.762 0.326 0.000 1.397 21 H HN 0.403 8.683 8.280 -0.000 0.000 0.461 22 H N 5.115 124.150 119.070 -0.058 0.000 2.582 22 H HA 0.338 5.055 4.556 0.267 0.000 0.345 22 H C -1.077 174.313 175.328 0.103 0.000 1.104 22 H CA -0.128 55.898 56.048 -0.036 0.000 1.390 22 H CB 0.188 29.898 29.762 -0.086 0.000 1.461 22 H HN 0.528 8.808 8.280 -0.000 0.000 0.551 23 F N 1.597 121.204 119.950 -0.571 0.000 2.654 23 F HA 0.619 5.307 4.527 0.268 0.000 0.308 23 F C -2.056 173.510 175.800 -0.391 0.000 1.108 23 F CA -1.199 56.615 58.000 -0.310 0.000 0.957 23 F CB 0.701 39.722 39.000 0.036 0.000 1.309 23 F HN 0.278 8.578 8.300 -0.000 0.000 0.446 24 V N 3.272 123.200 119.914 0.023 0.000 2.588 24 V HA 0.593 4.872 4.120 0.266 0.000 0.304 24 V C -0.528 175.691 176.094 0.209 0.000 1.042 24 V CA -0.688 61.651 62.300 0.064 0.000 0.877 24 V CB 1.838 33.688 31.823 0.046 0.000 0.996 24 V HN 0.752 8.942 8.190 -0.000 0.000 0.425 25 I N 3.338 124.063 120.570 0.258 0.000 2.499 25 I HA 0.487 4.816 4.170 0.266 0.000 0.288 25 I C -1.096 175.157 176.117 0.226 0.000 1.048 25 I CA -0.512 60.952 61.300 0.273 0.000 1.062 25 I CB 2.267 40.510 38.000 0.405 0.000 1.238 25 I HN 0.477 8.687 8.210 -0.000 0.000 0.426 26 D N 4.168 124.657 120.400 0.149 0.000 2.193 26 D HA 0.639 5.439 4.640 0.266 0.000 0.249 26 D C -0.025 176.316 176.300 0.068 0.000 1.034 26 D CA -0.043 54.027 54.000 0.116 0.000 0.902 26 D CB 2.299 43.152 40.800 0.089 0.000 1.182 26 D HN 0.706 9.076 8.370 -0.000 0.000 0.436 27 G N 0.334 109.177 108.800 0.071 0.000 2.591 27 G HA2 0.459 4.578 3.960 0.266 0.000 0.306 27 G HA3 0.459 4.578 3.960 0.266 0.000 0.306 27 G C -1.503 173.416 174.900 0.031 0.000 1.334 27 G CA -0.517 44.594 45.100 0.019 0.000 0.981 27 G HN 0.330 8.620 8.290 -0.000 0.000 0.491 28 D N 0.766 121.168 120.400 0.003 0.000 2.686 28 D HA 0.604 5.404 4.640 0.266 0.000 0.249 28 D C -0.019 176.276 176.300 -0.009 0.000 1.260 28 D CA -0.224 53.778 54.000 0.004 0.000 0.910 28 D CB 1.968 42.772 40.800 0.008 0.000 1.323 28 D HN 0.702 9.072 8.370 -0.000 0.000 0.561 29 G N 1.008 109.803 108.800 -0.009 0.000 2.788 29 G HA2 0.713 4.833 3.960 0.266 0.000 0.293 29 G HA3 0.713 4.833 3.960 0.266 0.000 0.293 29 G C -1.021 173.872 174.900 -0.012 0.000 1.392 29 G CA -0.540 44.548 45.100 -0.020 0.000 0.810 29 G HN 0.455 8.745 8.290 -0.000 0.000 0.508 30 T N -3.247 111.294 114.554 -0.022 0.000 2.900 30 T HA 0.856 5.366 4.350 0.266 0.000 0.303 30 T C -0.135 174.545 174.700 -0.033 0.000 1.142 30 T CA -0.069 62.037 62.100 0.010 0.000 1.007 30 T CB 2.013 70.899 68.868 0.030 0.000 1.156 30 T HN 1.938 10.178 8.240 -0.000 0.000 0.490 31 G N 0.469 109.309 108.800 0.066 0.000 2.649 31 G HA2 0.619 4.739 3.960 0.266 0.000 0.290 31 G HA3 0.619 4.739 3.960 0.266 0.000 0.290 31 G C -1.904 173.212 174.900 0.360 0.000 1.426 31 G CA -1.148 44.004 45.100 0.087 0.000 0.794 31 G HN 0.748 9.038 8.290 -0.000 0.000 0.483 32 K N 1.626 122.246 120.400 0.365 0.000 2.530 32 K HA 0.297 4.776 4.320 0.266 0.000 0.230 32 K C -2.009 174.783 176.600 0.319 0.000 1.002 32 K CA -1.654 54.822 56.287 0.316 0.000 1.014 32 K CB 2.856 35.486 32.500 0.216 0.000 1.286 32 K HN 0.081 8.331 8.250 -0.000 0.000 0.480 33 P HA -0.165 4.255 4.420 -0.000 0.000 0.216 33 P C 0.503 177.647 177.300 -0.259 0.000 1.153 33 P CA 1.316 64.244 63.100 -0.288 0.000 0.858 33 P CB 0.116 31.425 31.700 -0.652 0.000 0.789 34 F N -0.563 119.429 119.950 0.070 0.000 2.558 34 F HA 0.010 4.697 4.527 0.267 0.000 0.298 34 F C 2.001 177.859 175.800 0.095 0.000 1.119 34 F CA 0.896 58.939 58.000 0.073 0.000 1.451 34 F CB -0.631 38.402 39.000 0.054 0.000 1.091 34 F HN -0.022 8.278 8.300 -0.000 0.000 0.563 35 E N -0.390 119.959 120.200 0.248 0.000 2.452 35 E HA 0.157 4.666 4.350 0.266 0.000 0.197 35 E C 1.543 178.258 176.600 0.192 0.000 1.022 35 E CA 0.413 56.929 56.400 0.192 0.000 0.890 35 E CB 0.165 29.955 29.700 0.151 0.000 0.918 35 E HN 0.325 8.685 8.360 -0.000 0.000 0.496 36 G N 2.405 111.322 108.800 0.195 0.000 2.221 36 G HA2 -0.306 3.813 3.960 0.266 0.000 0.265 36 G HA3 -0.306 3.813 3.960 0.266 0.000 0.265 36 G C -0.208 174.824 174.900 0.220 0.000 1.041 36 G CA 0.539 45.765 45.100 0.211 0.000 0.807 36 G HN 0.128 8.418 8.290 -0.000 0.000 0.502 37 K N -0.172 120.329 120.400 0.167 0.000 2.371 37 K HA 0.659 5.139 4.320 0.266 0.000 0.251 37 K C 0.029 176.592 176.600 -0.061 0.000 0.934 37 K CA -0.750 55.533 56.287 -0.006 0.000 0.798 37 K CB 1.825 34.333 32.500 0.013 0.000 1.204 37 K HN 0.555 8.805 8.250 -0.000 0.000 0.427 38 Q N -0.285 119.347 119.800 -0.280 0.000 2.435 38 Q HA 0.604 5.103 4.340 0.266 0.000 0.282 38 Q C -1.439 174.458 176.000 -0.171 0.000 1.020 38 Q CA -1.062 54.527 55.803 -0.357 0.000 0.820 38 Q CB 2.064 30.287 28.738 -0.858 0.000 1.436 38 Q HN 0.582 8.852 8.270 -0.000 0.000 0.395 39 S N 1.705 117.367 115.700 -0.064 0.000 2.569 39 S HA 0.863 5.493 4.470 0.266 0.000 0.280 39 S C -0.754 173.833 174.600 -0.022 0.000 1.111 39 S CA -0.792 57.437 58.200 0.049 0.000 0.887 39 S CB 2.056 65.346 63.200 0.150 0.000 1.095 39 S HN 0.865 9.175 8.310 -0.000 0.000 0.476 40 M N 1.927 121.524 119.600 -0.005 0.000 2.371 40 M HA 0.446 5.085 4.480 0.266 0.000 0.287 40 M C -2.388 173.885 176.300 -0.045 0.000 1.149 40 M CA -0.309 54.971 55.300 -0.033 0.000 0.929 40 M CB 2.031 34.605 32.600 -0.044 0.000 1.683 40 M HN 0.728 9.018 8.290 -0.000 0.000 0.470 41 D N 5.509 125.879 120.400 -0.050 0.000 2.329 41 D HA 0.494 5.294 4.640 0.266 0.000 0.232 41 D C -1.035 175.215 176.300 -0.083 0.000 1.088 41 D CA -0.022 53.940 54.000 -0.064 0.000 0.835 41 D CB 1.539 42.312 40.800 -0.045 0.000 1.078 41 D HN 0.533 8.903 8.370 -0.000 0.000 0.495 42 L N 1.672 122.823 121.223 -0.121 0.000 2.325 42 L HA 0.467 4.967 4.340 0.266 0.000 0.278 42 L C 0.241 177.074 176.870 -0.062 0.000 1.023 42 L CA -0.654 54.107 54.840 -0.132 0.000 0.811 42 L CB 1.856 43.762 42.059 -0.254 0.000 1.249 42 L HN 0.259 8.489 8.230 -0.000 0.000 0.431 43 E N 1.489 121.687 120.200 -0.002 0.000 2.260 43 E HA 0.358 4.867 4.350 0.266 0.000 0.266 43 E C -1.497 175.155 176.600 0.087 0.000 0.887 43 E CA -0.715 55.701 56.400 0.027 0.000 0.777 43 E CB 2.080 31.791 29.700 0.017 0.000 1.205 43 E HN 0.305 8.665 8.360 -0.000 0.000 0.414 44 V N 6.247 126.225 119.914 0.108 0.000 2.446 44 V HA 0.023 4.302 4.120 0.266 0.000 0.276 44 V C 1.006 177.165 176.094 0.109 0.000 1.030 44 V CA 0.152 62.537 62.300 0.142 0.000 1.033 44 V CB 0.735 32.643 31.823 0.141 0.000 0.993 44 V HN 0.695 8.885 8.190 -0.000 0.000 0.477 45 K N 3.086 123.557 120.400 0.119 0.000 2.276 45 K HA 0.261 4.741 4.320 0.266 0.000 0.198 45 K C 0.465 177.123 176.600 0.097 0.000 1.052 45 K CA 0.579 56.923 56.287 0.095 0.000 0.984 45 K CB 0.638 33.193 32.500 0.091 0.000 0.836 45 K HN 0.715 8.965 8.250 -0.000 0.000 0.490 46 E N -1.118 119.151 120.200 0.115 0.000 2.340 46 E HA 0.423 4.932 4.350 0.266 0.000 0.273 46 E C -0.262 176.428 176.600 0.150 0.000 0.891 46 E CA -0.289 56.180 56.400 0.115 0.000 0.757 46 E CB 2.107 31.874 29.700 0.111 0.000 1.231 46 E HN 0.176 8.536 8.360 -0.000 0.000 0.439 47 G N 1.498 110.388 108.800 0.150 0.000 2.159 47 G HA2 -0.238 3.881 3.960 0.266 0.000 0.256 47 G HA3 -0.238 3.881 3.960 0.266 0.000 0.256 47 G C 0.450 175.548 174.900 0.329 0.000 0.977 47 G CA -0.170 45.068 45.100 0.230 0.000 0.652 47 G HN 0.735 9.025 8.290 -0.000 0.000 0.531 48 G N 0.681 109.588 108.800 0.179 0.000 2.432 48 G HA2 0.624 4.744 3.960 0.266 0.000 0.257 48 G HA3 0.624 4.744 3.960 0.266 0.000 0.257 48 G C -1.151 173.805 174.900 0.092 0.000 1.238 48 G CA -0.239 44.926 45.100 0.109 0.000 0.838 48 G HN 0.340 8.630 8.290 -0.000 0.000 0.547 49 P HA 0.262 4.682 4.420 -0.000 0.000 0.278 49 P C -0.087 177.151 177.300 -0.102 0.000 1.238 49 P CA -0.509 62.582 63.100 -0.015 0.000 0.794 49 P CB 1.297 32.982 31.700 -0.026 0.000 0.955 50 L N 4.355 125.438 121.223 -0.232 0.000 2.455 50 L HA 0.122 4.621 4.340 0.266 0.000 0.272 50 L C -0.910 175.618 176.870 -0.570 0.000 1.174 50 L CA -1.299 53.200 54.840 -0.569 0.000 0.869 50 L CB 0.207 41.678 42.059 -0.980 0.000 1.130 50 L HN 0.328 8.558 8.230 -0.000 0.000 0.474 51 P HA -0.000 4.420 4.420 -0.000 0.000 0.249 51 P C -0.450 176.723 177.300 -0.212 0.000 1.229 51 P CA 0.462 63.371 63.100 -0.317 0.000 0.788 51 P CB -0.075 31.473 31.700 -0.255 0.000 1.072 52 F N -1.773 117.983 119.950 -0.322 0.000 2.611 52 F HA 0.819 5.502 4.527 0.261 0.000 0.324 52 F C -0.252 175.317 175.800 -0.385 0.000 1.061 52 F CA -2.358 55.425 58.000 -0.361 0.000 0.954 52 F CB 0.403 39.158 39.000 -0.409 0.000 1.301 52 F HN -0.228 8.072 8.300 -0.000 0.000 0.482 53 A N 1.761 124.460 122.820 -0.202 0.000 2.545 53 A HA 0.120 4.600 4.320 0.266 0.000 0.253 53 A C 0.602 178.040 177.584 -0.243 0.000 1.074 53 A CA -0.205 51.651 52.037 -0.302 0.000 0.760 53 A CB -0.820 18.010 19.000 -0.282 0.000 1.005 53 A HN 0.939 9.088 8.150 -0.000 0.000 0.506 54 F N 1.849 121.461 119.950 -0.564 0.000 2.202 54 F HA -0.196 4.485 4.527 0.256 0.000 0.301 54 F C 1.666 177.386 175.800 -0.134 0.000 1.082 54 F CA 2.295 60.056 58.000 -0.398 0.000 1.313 54 F CB 0.138 38.842 39.000 -0.494 0.000 1.024 54 F HN 0.717 9.017 8.300 -0.000 0.000 0.495 55 D N 0.732 121.141 120.400 0.015 0.000 2.190 55 D HA -0.241 4.558 4.640 0.266 0.000 0.200 55 D C 2.265 178.715 176.300 0.249 0.000 0.992 55 D CA 1.915 55.965 54.000 0.085 0.000 0.854 55 D CB -0.565 40.116 40.800 -0.198 0.000 0.936 55 D HN 0.575 8.945 8.370 -0.000 0.000 0.462 56 I N -2.029 118.618 120.570 0.129 0.000 2.567 56 I HA -0.158 4.171 4.170 0.266 0.000 0.257 56 I C 1.877 178.147 176.117 0.254 0.000 1.184 56 I CA 1.019 62.532 61.300 0.355 0.000 1.451 56 I CB -0.288 37.808 38.000 0.159 0.000 1.089 56 I HN -0.094 8.116 8.210 -0.000 0.000 0.441 57 L N 1.180 122.320 121.223 -0.139 0.000 2.416 57 L HA 0.015 4.515 4.340 0.266 0.000 0.216 57 L C 2.750 179.493 176.870 -0.213 0.000 1.098 57 L CA 1.061 55.578 54.840 -0.538 0.000 0.840 57 L CB -0.742 40.809 42.059 -0.847 0.000 0.981 57 L HN 0.402 8.632 8.230 -0.000 0.000 0.462 58 T N -3.615 111.062 114.554 0.203 0.000 2.867 58 T HA -0.181 4.328 4.350 0.266 0.000 0.268 58 T C 1.891 176.739 174.700 0.246 0.000 1.057 58 T CA 1.589 63.944 62.100 0.426 0.000 1.136 58 T CB -0.785 68.404 68.868 0.534 0.000 0.874 58 T HN 0.424 8.664 8.240 -0.000 0.000 0.466 59 T N -0.438 114.157 114.554 0.069 0.000 3.072 59 T HA 0.340 4.850 4.350 0.266 0.000 0.266 59 T C 2.079 176.774 174.700 -0.009 0.000 1.127 59 T CA 0.628 62.672 62.100 -0.094 0.000 1.107 59 T CB -0.508 68.143 68.868 -0.361 0.000 0.910 59 T HN 0.507 8.747 8.240 -0.000 0.000 0.513 60 A N 0.086 122.941 122.820 0.058 0.000 2.123 60 A HA 0.441 4.921 4.320 0.266 0.000 0.214 60 A C 0.671 178.341 177.584 0.143 0.000 1.152 60 A CA -0.236 51.933 52.037 0.220 0.000 0.728 60 A CB -0.458 18.697 19.000 0.257 0.000 0.814 60 A HN 0.536 8.686 8.150 -0.000 0.000 0.464 66 R N 2.180 122.624 120.500 -0.093 0.000 2.339 66 R HA 0.227 4.726 4.340 0.266 0.000 0.199 66 R C 1.105 177.140 176.300 -0.442 0.000 1.018 66 R CA 0.527 56.287 56.100 -0.568 0.000 1.036 66 R CB -0.413 28.904 30.300 -1.639 0.000 0.899 66 R HN 0.484 8.754 8.270 -0.000 0.000 0.473 67 V N -0.030 119.744 119.914 -0.233 0.000 2.392 67 V HA -0.187 4.092 4.120 0.266 0.000 0.249 67 V C 0.615 176.432 176.094 -0.463 0.000 1.059 67 V CA 1.384 63.471 62.300 -0.355 0.000 1.051 67 V CB -0.406 31.000 31.823 -0.694 0.000 0.658 67 V HN 0.188 8.378 8.190 -0.000 0.000 0.455 68 F N 0.894 120.754 119.950 -0.150 0.000 2.661 68 F HA 0.553 5.240 4.527 0.266 0.000 0.356 68 F C 0.391 176.154 175.800 -0.062 0.000 1.244 68 F CA 0.328 58.271 58.000 -0.095 0.000 1.290 68 F CB -0.260 38.692 39.000 -0.079 0.000 1.677 68 F HN 0.068 8.368 8.300 -0.000 0.000 0.649 69 A N 1.315 124.171 122.820 0.060 0.000 2.488 69 A HA 0.366 4.846 4.320 0.266 0.000 0.295 69 A C -0.707 176.936 177.584 0.099 0.000 1.045 69 A CA -0.801 51.262 52.037 0.044 0.000 0.703 69 A CB 0.921 19.922 19.000 0.002 0.000 1.271 69 A HN 0.388 8.538 8.150 -0.000 0.000 0.400 70 E N 2.115 122.347 120.200 0.054 0.000 2.166 70 E HA 0.262 4.771 4.350 0.266 0.000 0.279 70 E C -1.448 175.156 176.600 0.006 0.000 1.095 70 E CA 0.136 56.591 56.400 0.091 0.000 0.888 70 E CB 0.244 30.008 29.700 0.106 0.000 1.041 70 E HN 0.525 8.885 8.360 -0.000 0.000 0.414 71 Y N 5.838 126.150 120.300 0.019 0.000 2.335 71 Y HA 0.268 4.979 4.550 0.269 0.000 0.339 71 Y C -1.613 174.277 175.900 -0.017 0.000 0.987 71 Y CA -1.956 56.129 58.100 -0.026 0.000 1.140 71 Y CB 1.075 39.506 38.460 -0.048 0.000 1.173 71 Y HN 0.538 8.818 8.280 -0.000 0.000 0.486 72 P HA 0.087 4.507 4.420 -0.000 0.000 0.274 72 P C -0.171 177.134 177.300 0.010 0.000 1.246 72 P CA -0.221 62.899 63.100 0.033 0.000 0.795 72 P CB 1.320 33.031 31.700 0.017 0.000 1.006 73 D N -0.344 120.110 120.400 0.089 0.000 2.182 73 D HA -0.185 4.614 4.640 0.266 0.000 0.201 73 D C 1.614 177.955 176.300 0.069 0.000 0.986 73 D CA 1.764 55.813 54.000 0.082 0.000 0.847 73 D CB -0.761 40.099 40.800 0.101 0.000 0.942 73 D HN 0.693 9.063 8.370 -0.000 0.000 0.467 74 H N -1.281 117.814 119.070 0.042 0.000 2.551 74 H HA 0.276 4.992 4.556 0.265 0.000 0.266 74 H C 0.382 175.726 175.328 0.027 0.000 0.977 74 H CA -0.027 56.039 56.048 0.031 0.000 1.163 74 H CB -0.100 29.681 29.762 0.031 0.000 1.381 74 H HN 0.041 8.321 8.280 -0.000 0.000 0.581 75 I N 2.045 122.413 120.570 -0.337 0.000 2.378 75 I HA 0.109 4.438 4.170 0.266 0.000 0.291 75 I C -0.353 175.699 176.117 -0.109 0.000 0.992 75 I CA -1.422 59.737 61.300 -0.235 0.000 1.154 75 I CB 1.691 39.481 38.000 -0.351 0.000 1.315 75 I HN 0.134 8.344 8.210 -0.000 0.000 0.448 76 Q N 5.195 124.921 119.800 -0.123 0.000 2.274 76 Q HA -0.044 4.456 4.340 0.266 0.000 0.280 76 Q C -0.539 175.273 176.000 -0.313 0.000 1.047 76 Q CA 0.536 56.252 55.803 -0.144 0.000 0.907 76 Q CB 0.544 29.231 28.738 -0.085 0.000 1.171 76 Q HN 0.440 8.710 8.270 -0.000 0.000 0.381 77 D N 3.989 124.143 120.400 -0.409 0.000 2.499 77 D HA 0.010 4.810 4.640 0.266 0.000 0.225 77 D C -0.152 175.830 176.300 -0.530 0.000 1.124 77 D CA -0.323 53.206 54.000 -0.786 0.000 0.938 77 D CB -0.081 40.341 40.800 -0.629 0.000 1.014 77 D HN 0.777 9.147 8.370 -0.000 0.000 0.517 78 Y N 3.204 123.051 120.300 -0.756 0.000 2.256 78 Y HA -0.220 4.489 4.550 0.265 0.000 0.288 78 Y C 1.102 176.522 175.900 -0.800 0.000 1.155 78 Y CA 1.732 59.364 58.100 -0.780 0.000 1.203 78 Y CB -0.094 37.751 38.460 -1.025 0.000 0.980 78 Y HN 0.334 8.614 8.280 -0.000 0.000 0.530 79 F N -0.277 119.443 119.950 -0.383 0.000 2.149 79 F HA -0.051 4.639 4.527 0.272 0.000 0.294 79 F C 2.277 177.974 175.800 -0.172 0.000 1.095 79 F CA 1.259 58.998 58.000 -0.434 0.000 1.276 79 F CB -0.547 38.201 39.000 -0.421 0.000 1.023 79 F HN -0.255 8.045 8.300 -0.000 0.000 0.480 80 K N -0.051 120.327 120.400 -0.036 0.000 2.148 80 K HA -0.140 4.340 4.320 0.266 0.000 0.204 80 K C 1.935 178.546 176.600 0.018 0.000 1.050 80 K CA 0.884 57.175 56.287 0.007 0.000 0.942 80 K CB -0.208 32.217 32.500 -0.124 0.000 0.724 80 K HN 0.194 8.444 8.250 -0.000 0.000 0.446 81 Q N 0.193 119.909 119.800 -0.140 0.000 2.436 81 Q HA 0.008 4.508 4.340 0.266 0.000 0.209 81 Q C 1.669 177.607 176.000 -0.104 0.000 0.965 81 Q CA 0.854 56.558 55.803 -0.165 0.000 0.910 81 Q CB 0.230 28.846 28.738 -0.203 0.000 0.980 81 Q HN 0.155 8.425 8.270 -0.000 0.000 0.491 82 S N -0.034 115.542 115.700 -0.207 0.000 2.522 82 S HA 0.064 4.694 4.470 0.266 0.000 0.227 82 S C 0.255 174.704 174.600 -0.252 0.000 0.986 82 S CA 0.154 58.171 58.200 -0.306 0.000 0.929 82 S CB 0.008 62.930 63.200 -0.464 0.000 0.769 82 S HN 0.163 8.473 8.310 -0.000 0.000 0.529 83 F N 1.645 121.656 119.950 0.102 0.000 2.403 83 F HA 0.350 5.036 4.527 0.265 0.000 0.326 83 F C -1.384 174.561 175.800 0.241 0.000 1.081 83 F CA -2.256 55.846 58.000 0.170 0.000 1.041 83 F CB 0.667 39.784 39.000 0.195 0.000 1.234 83 F HN -0.164 8.136 8.300 -0.000 0.000 0.503 84 P HA -0.110 4.310 4.420 -0.000 0.000 0.225 84 P C 1.210 178.662 177.300 0.253 0.000 1.156 84 P CA 1.281 64.597 63.100 0.360 0.000 0.787 84 P CB 0.236 32.064 31.700 0.213 0.000 0.802 85 K N -0.239 120.191 120.400 0.049 0.000 2.057 85 K HA 0.086 4.566 4.320 0.266 0.000 0.207 85 K C 1.127 177.633 176.600 -0.156 0.000 1.049 85 K CA 1.399 57.663 56.287 -0.039 0.000 0.931 85 K CB -0.468 31.985 32.500 -0.079 0.000 0.714 85 K HN 0.252 8.502 8.250 -0.000 0.000 0.440 86 G N -1.535 106.942 108.800 -0.537 0.000 2.526 86 G HA2 -0.129 3.991 3.960 0.266 0.000 0.250 86 G HA3 -0.129 3.991 3.960 0.266 0.000 0.250 86 G C -1.194 173.504 174.900 -0.336 0.000 1.289 86 G CA -0.312 44.252 45.100 -0.895 0.000 0.947 86 G HN 0.368 8.658 8.290 -0.000 0.000 0.517 87 Y N -2.024 118.097 120.300 -0.298 0.000 2.764 87 Y HA 0.865 5.573 4.550 0.263 0.000 0.331 87 Y C -0.115 175.822 175.900 0.062 0.000 1.280 87 Y CA -0.470 57.595 58.100 -0.058 0.000 1.065 87 Y CB 0.936 39.421 38.460 0.043 0.000 1.319 87 Y HN 1.936 10.216 8.280 -0.000 0.000 0.453 88 S N 0.871 116.615 115.700 0.074 0.000 2.595 88 S HA 0.816 5.446 4.470 0.266 0.000 0.281 88 S C -1.571 173.158 174.600 0.217 0.000 1.117 88 S CA -0.670 57.480 58.200 -0.083 0.000 0.873 88 S CB 2.044 65.200 63.200 -0.073 0.000 1.108 88 S HN 1.432 9.742 8.310 -0.000 0.000 0.477 89 W N 0.273 121.596 121.300 0.039 0.000 2.950 89 W HA 0.760 5.586 4.660 0.277 0.000 0.340 89 W C -1.380 175.095 176.519 -0.072 0.000 1.139 89 W CA -0.744 56.606 57.345 0.009 0.000 1.188 89 W CB 0.990 30.451 29.460 0.000 0.000 1.426 89 W HN 0.700 8.880 8.180 -0.000 0.000 0.531 90 E N 1.918 122.308 120.200 0.316 0.000 2.288 90 E HA 0.539 5.049 4.350 0.266 0.000 0.268 90 E C -1.238 175.480 176.600 0.198 0.000 0.885 90 E CA -1.134 55.401 56.400 0.225 0.000 0.767 90 E CB 3.599 33.333 29.700 0.056 0.000 1.220 90 E HN 0.406 8.766 8.360 -0.000 0.000 0.427 91 R N 0.993 121.601 120.500 0.180 0.000 2.651 91 R HA 0.367 4.867 4.340 0.266 0.000 0.278 91 R C -1.427 174.845 176.300 -0.047 0.000 1.010 91 R CA -0.447 55.653 56.100 -0.000 0.000 0.896 91 R CB 1.673 31.933 30.300 -0.067 0.000 1.211 91 R HN 0.637 8.907 8.270 -0.000 0.000 0.456 92 S N 4.269 119.908 115.700 -0.102 0.000 2.501 92 S HA 0.584 5.214 4.470 0.266 0.000 0.301 92 S C -0.556 173.957 174.600 -0.145 0.000 1.096 92 S CA -0.847 57.287 58.200 -0.109 0.000 1.063 92 S CB 1.367 64.511 63.200 -0.094 0.000 1.042 92 S HN 0.476 8.786 8.310 -0.000 0.000 0.494 93 L N 2.628 123.768 121.223 -0.138 0.000 2.343 93 L HA 0.474 4.973 4.340 0.266 0.000 0.278 93 L C -0.541 176.201 176.870 -0.214 0.000 0.996 93 L CA -0.495 54.217 54.840 -0.214 0.000 0.831 93 L CB 2.056 44.039 42.059 -0.126 0.000 1.232 93 L HN 0.738 8.968 8.230 -0.000 0.000 0.413 94 T N 3.085 117.464 114.554 -0.292 0.000 2.821 94 T HA 0.505 5.015 4.350 0.266 0.000 0.307 94 T C -0.304 174.242 174.700 -0.257 0.000 1.034 94 T CA -0.289 61.702 62.100 -0.181 0.000 0.953 94 T CB 0.241 69.038 68.868 -0.118 0.000 0.968 94 T HN 0.059 8.299 8.240 -0.000 0.000 0.462 95 F N 1.950 121.859 119.950 -0.068 0.000 2.371 95 F HA 0.262 4.943 4.527 0.257 0.000 0.329 95 F C 1.949 177.697 175.800 -0.087 0.000 1.107 95 F CA -1.055 56.875 58.000 -0.117 0.000 1.137 95 F CB 0.924 39.916 39.000 -0.014 0.000 1.214 95 F HN 0.634 8.934 8.300 -0.000 0.000 0.536 96 E N -0.193 120.043 120.200 0.060 0.000 2.338 96 E HA -0.179 4.330 4.350 0.266 0.000 0.197 96 E C 0.342 177.037 176.600 0.158 0.000 1.007 96 E CA 1.306 57.758 56.400 0.086 0.000 0.849 96 E CB -0.379 29.367 29.700 0.075 0.000 0.774 96 E HN 0.672 9.032 8.360 -0.000 0.000 0.506 97 D N -0.457 120.099 120.400 0.261 0.000 2.388 97 D HA 0.146 4.946 4.640 0.266 0.000 0.221 97 D C 1.209 177.582 176.300 0.121 0.000 1.133 97 D CA 0.197 54.325 54.000 0.213 0.000 0.831 97 D CB 0.503 41.471 40.800 0.281 0.000 0.962 97 D HN 0.298 8.668 8.370 -0.000 0.000 0.502 98 G N -0.570 108.277 108.800 0.079 0.000 2.213 98 G HA2 -0.179 3.941 3.960 0.266 0.000 0.236 98 G HA3 -0.179 3.941 3.960 0.266 0.000 0.236 98 G C 0.732 175.558 174.900 -0.124 0.000 0.991 98 G CA -0.138 44.958 45.100 -0.008 0.000 0.629 98 G HN 0.783 9.073 8.290 -0.000 0.000 0.517 99 G N 0.218 108.879 108.800 -0.231 0.000 2.313 99 G HA2 0.463 4.583 3.960 0.266 0.000 0.250 99 G HA3 0.463 4.583 3.960 0.266 0.000 0.250 99 G C -0.073 174.601 174.900 -0.376 0.000 1.281 99 G CA 0.220 44.782 45.100 -0.897 0.000 0.917 99 G HN 0.756 9.046 8.290 -0.000 0.000 0.501 100 I N 1.524 121.865 120.570 -0.381 0.000 2.499 100 I HA 0.256 4.585 4.170 0.266 0.000 0.288 100 I C -0.392 175.702 176.117 -0.038 0.000 1.048 100 I CA -0.659 60.587 61.300 -0.090 0.000 1.062 100 I CB 2.178 40.126 38.000 -0.087 0.000 1.238 100 I HN 0.342 8.552 8.210 -0.000 0.000 0.426 101 C N 6.224 125.556 119.300 0.054 0.000 2.493 101 C HA 0.746 5.365 4.460 0.266 0.000 0.326 101 C C -0.116 174.769 174.990 -0.175 0.000 1.200 101 C CA -0.573 58.403 59.018 -0.072 0.000 1.739 101 C CB 1.234 28.922 27.740 -0.086 0.000 2.300 101 C HN 0.636 8.866 8.230 -0.000 0.000 0.500 102 I N 0.503 120.932 120.570 -0.235 0.000 2.740 102 I HA 0.992 5.321 4.170 0.266 0.000 0.303 102 I C -0.246 175.717 176.117 -0.258 0.000 1.044 102 I CA -0.708 60.486 61.300 -0.178 0.000 1.064 102 I CB 1.573 39.524 38.000 -0.082 0.000 1.249 102 I HN 0.797 9.007 8.210 -0.000 0.000 0.433 103 A N 4.574 127.338 122.820 -0.094 0.000 2.572 103 A HA 0.938 5.418 4.320 0.266 0.000 0.295 103 A C -0.851 176.787 177.584 0.089 0.000 1.072 103 A CA -0.883 51.164 52.037 0.017 0.000 0.691 103 A CB 1.624 20.728 19.000 0.173 0.000 1.291 103 A HN 0.781 8.931 8.150 -0.000 0.000 0.404 104 R N 0.679 121.096 120.500 -0.138 0.000 2.725 104 R HA 0.609 5.108 4.340 0.266 0.000 0.277 104 R C -1.559 174.260 176.300 -0.802 0.000 0.987 104 R CA -0.916 54.941 56.100 -0.406 0.000 0.901 104 R CB 2.277 32.453 30.300 -0.207 0.000 1.207 104 R HN 0.684 8.954 8.270 -0.000 0.000 0.463 105 N N 1.002 118.963 118.700 -1.232 0.000 2.397 105 N HA 0.133 5.032 4.740 0.266 0.000 0.291 105 N C -1.987 173.118 175.510 -0.675 0.000 1.065 105 N CA -0.598 51.842 53.050 -1.016 0.000 0.884 105 N CB 1.917 39.553 38.487 -1.419 0.000 1.551 105 N HN 0.506 8.886 8.380 -0.000 0.000 0.487 106 D N 3.102 123.285 120.400 -0.362 0.000 2.329 106 D HA 0.410 5.210 4.640 0.266 0.000 0.232 106 D C -0.512 175.699 176.300 -0.148 0.000 1.088 106 D CA -0.218 53.643 54.000 -0.230 0.000 0.835 106 D CB 0.488 41.211 40.800 -0.128 0.000 1.078 106 D HN 0.467 8.837 8.370 -0.000 0.000 0.495 107 I N 3.478 123.941 120.570 -0.179 0.000 2.339 107 I HA 0.338 4.668 4.170 0.266 0.000 0.290 107 I C 0.543 176.770 176.117 0.183 0.000 0.994 107 I CA -0.495 60.808 61.300 0.004 0.000 1.191 107 I CB 1.718 39.660 38.000 -0.097 0.000 1.343 107 I HN 0.341 8.551 8.210 -0.000 0.000 0.458 108 T N 2.972 117.743 114.554 0.363 0.000 2.888 108 T HA 0.744 5.253 4.350 0.266 0.000 0.288 108 T C -0.598 174.490 174.700 0.646 0.000 1.063 108 T CA -0.942 61.416 62.100 0.431 0.000 1.010 108 T CB 2.443 71.459 68.868 0.246 0.000 1.214 108 T HN 0.547 8.787 8.240 -0.000 0.000 0.533 109 M N 0.894 120.816 119.600 0.538 0.000 2.324 109 M HA 0.483 5.122 4.480 0.266 0.000 0.288 109 M C -1.974 174.484 176.300 0.263 0.000 1.097 109 M CA -0.334 55.183 55.300 0.361 0.000 0.928 109 M CB 2.094 34.840 32.600 0.243 0.000 1.648 109 M HN 0.840 9.130 8.290 -0.000 0.000 0.460 110 E N 3.324 123.690 120.200 0.277 0.000 2.255 110 E HA 0.550 5.060 4.350 0.266 0.000 0.256 110 E C 0.242 176.918 176.600 0.128 0.000 0.887 110 E CA -0.034 56.485 56.400 0.198 0.000 0.782 110 E CB 1.858 31.678 29.700 0.200 0.000 1.214 110 E HN 1.007 9.367 8.360 -0.000 0.000 0.417 111 G N 4.233 113.064 108.800 0.051 0.000 2.596 111 G HA2 -0.382 3.737 3.960 0.266 0.000 0.304 111 G HA3 -0.382 3.737 3.960 0.266 0.000 0.304 111 G C 0.504 175.363 174.900 -0.067 0.000 1.189 111 G CA 0.561 45.665 45.100 0.008 0.000 0.986 111 G HN 0.735 9.025 8.290 -0.000 0.000 0.548 112 D N 0.924 121.281 120.400 -0.071 0.000 2.342 112 D HA 0.288 5.087 4.640 0.266 0.000 0.221 112 D C 0.660 176.833 176.300 -0.211 0.000 1.101 112 D CA 1.043 54.965 54.000 -0.130 0.000 0.837 112 D CB -0.109 40.655 40.800 -0.059 0.000 0.938 112 D HN 0.468 8.838 8.370 -0.000 0.000 0.508 113 T N 0.506 114.913 114.554 -0.245 0.000 2.848 113 T HA 0.401 4.910 4.350 0.266 0.000 0.285 113 T C -0.607 173.832 174.700 -0.436 0.000 0.995 113 T CA -0.599 61.297 62.100 -0.340 0.000 0.970 113 T CB 1.030 69.662 68.868 -0.392 0.000 0.976 113 T HN -0.139 8.101 8.240 -0.000 0.000 0.441 114 F N 2.363 122.209 119.950 -0.173 0.000 2.410 114 F HA 0.486 5.175 4.527 0.269 0.000 0.348 114 F C -0.062 175.613 175.800 -0.208 0.000 1.106 114 F CA -0.800 57.162 58.000 -0.063 0.000 1.163 114 F CB 0.537 39.572 39.000 0.058 0.000 1.129 114 F HN 0.492 8.792 8.300 -0.000 0.000 0.516 115 Y N 1.977 122.467 120.300 0.316 0.000 2.377 115 Y HA 0.399 5.109 4.550 0.267 0.000 0.339 115 Y C 0.069 176.077 175.900 0.179 0.000 1.011 115 Y CA -0.881 57.342 58.100 0.205 0.000 1.093 115 Y CB 1.300 39.845 38.460 0.141 0.000 1.201 115 Y HN 0.461 8.741 8.280 -0.000 0.000 0.455 116 N N 3.204 122.064 118.700 0.267 0.000 2.461 116 N HA 0.157 5.057 4.740 0.266 0.000 0.284 116 N C -1.363 174.214 175.510 0.111 0.000 1.049 116 N CA -0.771 52.371 53.050 0.154 0.000 0.889 116 N CB 2.269 40.850 38.487 0.157 0.000 1.365 116 N HN 0.519 8.899 8.380 -0.000 0.000 0.499 117 K N 2.970 123.391 120.400 0.035 0.000 2.292 117 K HA 0.339 4.818 4.320 0.266 0.000 0.270 117 K C -1.095 175.465 176.600 -0.066 0.000 1.062 117 K CA -0.384 55.907 56.287 0.008 0.000 0.916 117 K CB 0.670 33.168 32.500 -0.003 0.000 1.166 117 K HN 0.215 8.465 8.250 -0.000 0.000 0.458 118 V N 4.997 124.894 119.914 -0.028 0.000 2.513 118 V HA 0.518 4.797 4.120 0.266 0.000 0.299 118 V C -0.206 175.868 176.094 -0.034 0.000 1.035 118 V CA -0.988 61.269 62.300 -0.072 0.000 0.889 118 V CB 1.597 33.415 31.823 -0.008 0.000 0.988 118 V HN 0.686 8.876 8.190 -0.000 0.000 0.440 119 R N 2.999 123.469 120.500 -0.050 0.000 2.670 119 R HA 0.626 5.126 4.340 0.266 0.000 0.289 119 R C -1.570 174.762 176.300 0.053 0.000 0.965 119 R CA -0.655 55.438 56.100 -0.011 0.000 0.899 119 R CB 2.333 32.651 30.300 0.031 0.000 1.173 119 R HN 0.655 8.925 8.270 -0.000 0.000 0.456 120 F N 2.639 122.455 119.950 -0.222 0.000 2.585 120 F HA 0.393 5.076 4.527 0.261 0.000 0.319 120 F C -0.967 174.630 175.800 -0.337 0.000 1.165 120 F CA -0.423 57.502 58.000 -0.124 0.000 0.949 120 F CB 1.219 40.224 39.000 0.009 0.000 1.218 120 F HN 0.410 8.710 8.300 -0.000 0.000 0.453 121 H N 3.569 122.563 119.070 -0.126 0.000 2.667 121 H HA 0.650 5.366 4.556 0.266 0.000 0.353 121 H C -0.419 174.875 175.328 -0.056 0.000 1.072 121 H CA -0.972 55.074 56.048 -0.003 0.000 1.214 121 H CB 2.080 31.823 29.762 -0.033 0.000 1.600 121 H HN 0.839 9.119 8.280 -0.000 0.000 0.527 122 G N 1.496 110.430 108.800 0.224 0.000 2.617 122 G HA2 0.540 4.659 3.960 0.266 0.000 0.306 122 G HA3 0.540 4.659 3.960 0.266 0.000 0.306 122 G C -0.620 174.395 174.900 0.191 0.000 1.360 122 G CA -0.568 44.679 45.100 0.245 0.000 0.983 122 G HN 0.491 8.781 8.290 -0.000 0.000 0.496 123 V N -0.414 119.522 119.914 0.037 0.000 3.102 123 V HA 0.728 5.007 4.120 0.266 0.000 0.312 123 V C 0.312 176.304 176.094 -0.170 0.000 1.135 123 V CA -1.164 61.133 62.300 -0.005 0.000 1.022 123 V CB 1.843 33.661 31.823 -0.009 0.000 1.056 123 V HN 0.753 8.943 8.190 -0.000 0.000 0.436 124 N N -0.837 117.819 118.700 -0.074 0.000 2.741 124 N HA -0.191 4.709 4.740 0.266 0.000 0.251 124 N C -0.681 174.742 175.510 -0.145 0.000 1.112 124 N CA 1.147 54.138 53.050 -0.098 0.000 0.750 124 N CB -1.688 36.732 38.487 -0.112 0.000 1.119 124 N HN 0.741 9.121 8.380 -0.000 0.000 0.561 125 F N 1.887 121.841 119.950 0.006 0.000 2.506 125 F HA 0.241 4.925 4.527 0.263 0.000 0.371 125 F C -1.187 174.606 175.800 -0.013 0.000 1.078 125 F CA -1.633 56.357 58.000 -0.018 0.000 1.195 125 F CB 0.269 39.228 39.000 -0.069 0.000 1.099 125 F HN -0.080 8.220 8.300 -0.000 0.000 0.548 126 P HA 0.087 4.507 4.420 -0.000 0.000 0.271 126 P C 0.161 177.501 177.300 0.066 0.000 1.216 126 P CA -0.088 63.066 63.100 0.090 0.000 0.776 126 P CB 1.092 32.831 31.700 0.065 0.000 0.881 127 A N 3.852 126.698 122.820 0.043 0.000 1.948 127 A HA -0.220 4.260 4.320 0.266 0.000 0.220 127 A C 1.587 179.168 177.584 -0.006 0.000 1.177 127 A CA 1.674 53.724 52.037 0.022 0.000 0.636 127 A CB -0.863 18.149 19.000 0.020 0.000 0.815 127 A HN 0.604 8.754 8.150 -0.000 0.000 0.449 128 N N -0.196 118.498 118.700 -0.010 0.000 2.235 128 N HA 0.119 5.018 4.740 0.266 0.000 0.209 128 N C 0.731 176.207 175.510 -0.057 0.000 1.122 128 N CA 0.629 53.660 53.050 -0.032 0.000 0.845 128 N CB 0.332 38.806 38.487 -0.022 0.000 1.004 128 N HN 0.421 8.801 8.380 -0.000 0.000 0.499 129 G N 1.819 110.585 108.800 -0.058 0.000 2.606 129 G HA2 0.132 4.252 3.960 0.266 0.000 0.252 129 G HA3 0.132 4.252 3.960 0.266 0.000 0.252 129 G C -1.194 173.575 174.900 -0.220 0.000 1.206 129 G CA -0.756 44.272 45.100 -0.121 0.000 0.861 129 G HN -0.031 8.259 8.290 -0.000 0.000 0.561 130 P HA -0.079 4.341 4.420 -0.000 0.000 0.222 130 P C 1.801 178.874 177.300 -0.378 0.000 1.147 130 P CA 0.452 63.311 63.100 -0.401 0.000 0.790 130 P CB 0.190 31.540 31.700 -0.582 0.000 0.780 131 V N -0.018 119.644 119.914 -0.419 0.000 2.283 131 V HA -0.167 4.113 4.120 0.266 0.000 0.243 131 V C 2.586 178.490 176.094 -0.317 0.000 1.039 131 V CA 1.663 63.696 62.300 -0.445 0.000 1.016 131 V CB -1.036 30.306 31.823 -0.802 0.000 0.650 131 V HN 0.019 8.209 8.190 -0.000 0.000 0.449 132 M N -0.553 118.905 119.600 -0.236 0.000 2.394 132 M HA -0.020 4.620 4.480 0.266 0.000 0.264 132 M C 1.870 178.096 176.300 -0.123 0.000 1.073 132 M CA 1.179 56.399 55.300 -0.133 0.000 1.111 132 M CB -0.956 31.608 32.600 -0.060 0.000 1.401 132 M HN 0.323 8.613 8.290 -0.000 0.000 0.448 133 Q N 0.572 120.285 119.800 -0.145 0.000 2.360 133 Q HA 0.103 4.602 4.340 0.266 0.000 0.202 133 Q C -0.044 175.868 176.000 -0.146 0.000 0.915 133 Q CA 0.067 55.794 55.803 -0.126 0.000 0.943 133 Q CB 0.174 28.843 28.738 -0.114 0.000 1.064 133 Q HN 0.447 8.717 8.270 -0.000 0.000 0.511 134 K N 0.855 121.142 120.400 -0.188 0.000 3.257 134 K HA -0.156 4.323 4.320 0.266 0.000 0.270 134 K C 0.168 176.659 176.600 -0.181 0.000 0.984 134 K CA 0.277 56.436 56.287 -0.212 0.000 0.739 134 K CB -0.466 31.909 32.500 -0.208 0.000 1.351 134 K HN -0.038 8.212 8.250 -0.000 0.000 0.463 135 K N 0.053 120.337 120.400 -0.193 0.000 2.399 135 K HA 0.032 4.511 4.320 0.266 0.000 0.204 135 K C 0.581 177.079 176.600 -0.170 0.000 1.023 135 K CA 0.414 56.603 56.287 -0.163 0.000 1.127 135 K CB 0.754 33.159 32.500 -0.158 0.000 0.856 135 K HN 0.545 8.795 8.250 -0.000 0.000 0.514 136 T N -2.235 112.201 114.554 -0.197 0.000 2.913 136 T HA 0.439 4.948 4.350 0.266 0.000 0.287 136 T C 1.295 175.907 174.700 -0.147 0.000 1.008 136 T CA -0.603 61.383 62.100 -0.191 0.000 1.067 136 T CB 1.325 70.048 68.868 -0.241 0.000 0.996 136 T HN -0.035 8.205 8.240 -0.000 0.000 0.513 137 L N 0.682 121.831 121.223 -0.123 0.000 2.515 137 L HA 0.421 4.921 4.340 0.266 0.000 0.202 137 L C 0.729 177.577 176.870 -0.036 0.000 1.056 137 L CA 0.011 54.815 54.840 -0.061 0.000 0.847 137 L CB 0.059 42.091 42.059 -0.045 0.000 1.131 137 L HN 0.880 9.110 8.230 -0.000 0.000 0.484 138 K N -1.907 118.453 120.400 -0.068 0.000 2.660 138 K HA 0.179 4.659 4.320 0.266 0.000 0.285 138 K C -2.094 174.484 176.600 -0.037 0.000 0.997 138 K CA -0.822 55.461 56.287 -0.006 0.000 0.861 138 K CB 0.222 32.781 32.500 0.098 0.000 1.469 138 K HN -0.199 8.051 8.250 -0.000 0.000 0.395 139 W N 2.121 123.502 121.300 0.136 0.000 2.238 139 W HA 0.211 4.937 4.660 0.111 0.000 0.321 139 W C 0.374 176.973 176.519 0.133 0.000 1.293 139 W CA -0.135 57.291 57.345 0.135 0.000 1.204 139 W CB 0.740 30.267 29.460 0.112 0.000 1.167 139 W HN 0.303 8.483 8.180 -0.000 0.000 0.553 140 E N 3.363 123.808 120.200 0.408 0.000 2.373 140 E HA 0.170 4.680 4.350 0.266 0.000 0.263 140 E C -1.984 174.758 176.600 0.236 0.000 1.073 140 E CA -1.725 54.844 56.400 0.283 0.000 0.894 140 E CB -0.096 29.750 29.700 0.243 0.000 1.008 140 E HN 0.025 8.385 8.360 -0.000 0.000 0.420 141 P HA -0.040 4.380 4.420 -0.000 0.000 0.266 141 P C -0.525 176.837 177.300 0.103 0.000 1.195 141 P CA 0.323 63.501 63.100 0.129 0.000 0.768 141 P CB 0.528 32.287 31.700 0.098 0.000 0.838 142 S N 0.891 116.646 115.700 0.093 0.000 2.671 142 S HA 0.771 5.401 4.470 0.266 0.000 0.299 142 S C -0.836 173.814 174.600 0.084 0.000 1.116 142 S CA -0.627 57.614 58.200 0.067 0.000 0.912 142 S CB 1.402 64.607 63.200 0.009 0.000 1.130 142 S HN 0.250 8.560 8.310 -0.000 0.000 0.501 143 T N 1.314 115.906 114.554 0.063 0.000 2.890 143 T HA 0.430 4.940 4.350 0.266 0.000 0.295 143 T C -0.922 173.797 174.700 0.033 0.000 0.993 143 T CA -0.476 61.660 62.100 0.060 0.000 0.979 143 T CB 1.220 70.124 68.868 0.061 0.000 0.967 143 T HN 0.749 8.989 8.240 -0.000 0.000 0.441 144 E N 2.954 123.185 120.200 0.051 0.000 2.259 144 E HA 0.222 4.731 4.350 0.266 0.000 0.281 144 E C -0.439 176.098 176.600 -0.105 0.000 1.027 144 E CA -0.833 55.566 56.400 -0.003 0.000 0.838 144 E CB 0.476 30.223 29.700 0.079 0.000 1.066 144 E HN 0.184 8.544 8.360 -0.000 0.000 0.401 145 K N 5.078 125.416 120.400 -0.102 0.000 2.263 145 K HA 0.298 4.777 4.320 0.266 0.000 0.272 145 K C -0.401 176.049 176.600 -0.250 0.000 1.033 145 K CA -0.483 55.677 56.287 -0.213 0.000 0.884 145 K CB 1.039 33.504 32.500 -0.057 0.000 1.107 145 K HN 0.572 8.822 8.250 -0.000 0.000 0.460 146 M N 4.336 123.601 119.600 -0.559 0.000 2.180 146 M HA 0.345 4.985 4.480 0.266 0.000 0.350 146 M C -0.490 175.556 176.300 -0.423 0.000 1.125 146 M CA -0.736 54.261 55.300 -0.504 0.000 1.031 146 M CB 0.347 32.413 32.600 -0.890 0.000 1.623 146 M HN 0.576 8.866 8.290 -0.000 0.000 0.451 147 Y N -0.161 119.947 120.300 -0.321 0.000 2.624 147 Y HA 0.688 5.396 4.550 0.263 0.000 0.334 147 Y C -1.326 174.535 175.900 -0.064 0.000 1.155 147 Y CA -1.488 56.525 58.100 -0.145 0.000 1.046 147 Y CB 0.669 39.128 38.460 -0.001 0.000 1.316 147 Y HN 0.196 8.476 8.280 -0.000 0.000 0.457 148 V N 3.609 123.534 119.914 0.018 0.000 2.432 148 V HA 0.422 4.702 4.120 0.266 0.000 0.271 148 V C -0.108 175.976 176.094 -0.017 0.000 1.046 148 V CA -0.235 62.022 62.300 -0.072 0.000 0.945 148 V CB 0.744 32.558 31.823 -0.015 0.000 0.992 148 V HN 0.768 8.958 8.190 -0.000 0.000 0.471 149 R N 4.077 124.492 120.500 -0.141 0.000 2.476 149 R HA 0.311 4.811 4.340 0.266 0.000 0.305 149 R C -0.587 175.689 176.300 -0.041 0.000 0.965 149 R CA -0.502 55.568 56.100 -0.050 0.000 0.867 149 R CB 0.911 31.122 30.300 -0.147 0.000 1.176 149 R HN 0.811 9.081 8.270 -0.000 0.000 0.447 150 D N 3.665 124.067 120.400 0.003 0.000 2.701 150 D HA -0.197 4.603 4.640 0.266 0.000 0.235 150 D C 0.674 176.965 176.300 -0.015 0.000 1.155 150 D CA 1.867 55.865 54.000 -0.003 0.000 0.649 150 D CB -0.921 39.876 40.800 -0.006 0.000 1.050 150 D HN 1.100 9.470 8.370 -0.000 0.000 0.425 151 G N -2.155 106.635 108.800 -0.017 0.000 2.162 151 G HA2 -0.285 3.834 3.960 0.266 0.000 0.260 151 G HA3 -0.285 3.834 3.960 0.266 0.000 0.260 151 G C 0.274 175.146 174.900 -0.047 0.000 0.976 151 G CA 0.365 45.452 45.100 -0.021 0.000 0.655 151 G HN 0.623 8.913 8.290 -0.000 0.000 0.533 152 V N 1.034 120.902 119.914 -0.077 0.000 2.588 152 V HA 0.628 4.908 4.120 0.266 0.000 0.304 152 V C 0.403 176.386 176.094 -0.185 0.000 1.042 152 V CA -0.998 61.237 62.300 -0.108 0.000 0.877 152 V CB 1.789 33.574 31.823 -0.064 0.000 0.996 152 V HN 0.460 8.650 8.190 -0.000 0.000 0.425 153 L N 5.103 126.162 121.223 -0.273 0.000 2.584 153 L HA 0.351 4.851 4.340 0.266 0.000 0.272 153 L C 0.229 177.031 176.870 -0.113 0.000 1.195 153 L CA 1.510 56.169 54.840 -0.301 0.000 0.920 153 L CB 0.327 42.024 42.059 -0.603 0.000 1.173 153 L HN 0.836 9.066 8.230 -0.000 0.000 0.489 154 T N 4.212 118.617 114.554 -0.248 0.000 2.886 154 T HA 0.695 5.204 4.350 0.266 0.000 0.292 154 T C -0.112 174.446 174.700 -0.236 0.000 1.012 154 T CA -0.286 61.639 62.100 -0.292 0.000 0.982 154 T CB 1.585 70.105 68.868 -0.580 0.000 1.018 154 T HN 0.835 9.075 8.240 -0.000 0.000 0.451 155 G N 1.861 110.647 108.800 -0.024 0.000 2.487 155 G HA2 0.586 4.706 3.960 0.266 0.000 0.314 155 G HA3 0.586 4.706 3.960 0.266 0.000 0.314 155 G C -1.268 173.612 174.900 -0.034 0.000 1.267 155 G CA -0.571 44.546 45.100 0.028 0.000 0.937 155 G HN 0.531 8.821 8.290 -0.000 0.000 0.481 156 D N 1.382 121.797 120.400 0.026 0.000 2.192 156 D HA 0.580 5.380 4.640 0.266 0.000 0.246 156 D C 0.035 176.319 176.300 -0.027 0.000 1.042 156 D CA 0.062 54.072 54.000 0.017 0.000 0.847 156 D CB 2.289 43.161 40.800 0.121 0.000 1.186 156 D HN 0.309 8.679 8.370 -0.000 0.000 0.461 157 I N 0.365 120.890 120.570 -0.075 0.000 2.569 157 I HA 0.205 4.534 4.170 0.266 0.000 0.290 157 I C -0.178 175.885 176.117 -0.090 0.000 1.088 157 I CA -0.809 60.437 61.300 -0.089 0.000 1.047 157 I CB 2.309 40.216 38.000 -0.155 0.000 1.237 157 I HN -0.027 8.183 8.210 -0.000 0.000 0.421 158 T N 7.092 121.613 114.554 -0.055 0.000 2.782 158 T HA 0.499 5.009 4.350 0.266 0.000 0.298 158 T C -0.008 174.676 174.700 -0.026 0.000 0.944 158 T CA -0.131 61.945 62.100 -0.041 0.000 1.001 158 T CB -0.008 68.850 68.868 -0.018 0.000 0.932 158 T HN 0.372 8.612 8.240 -0.000 0.000 0.524 159 M N 2.397 121.983 119.600 -0.023 0.000 2.644 159 M HA 0.773 5.413 4.480 0.266 0.000 0.316 159 M C -0.283 176.144 176.300 0.212 0.000 1.200 159 M CA -1.033 54.309 55.300 0.070 0.000 0.944 159 M CB 2.108 34.679 32.600 -0.048 0.000 1.691 159 M HN 0.542 8.832 8.290 -0.000 0.000 0.471 160 A N 2.272 125.313 122.820 0.368 0.000 2.437 160 A HA 0.736 5.216 4.320 0.266 0.000 0.293 160 A C -1.442 176.383 177.584 0.400 0.000 1.038 160 A CA -0.645 51.595 52.037 0.339 0.000 0.708 160 A CB 1.096 20.218 19.000 0.204 0.000 1.251 160 A HN 0.822 8.972 8.150 -0.000 0.000 0.409 161 L N 2.531 123.866 121.223 0.188 0.000 2.276 161 L HA 0.381 4.880 4.340 0.266 0.000 0.286 161 L C -0.063 176.849 176.870 0.070 0.000 1.061 161 L CA -0.759 54.047 54.840 -0.056 0.000 0.807 161 L CB 1.371 43.263 42.059 -0.278 0.000 1.177 161 L HN 0.756 8.986 8.230 -0.000 0.000 0.429 162 L N 5.049 126.266 121.223 -0.009 0.000 2.416 162 L HA 0.286 4.786 4.340 0.266 0.000 0.272 162 L C -0.488 176.268 176.870 -0.190 0.000 1.161 162 L CA 0.618 55.308 54.840 -0.251 0.000 0.845 162 L CB 0.334 42.301 42.059 -0.153 0.000 1.119 162 L HN 0.398 8.628 8.230 -0.000 0.000 0.464 163 L N 3.811 124.902 121.223 -0.220 0.000 2.334 163 L HA 0.458 4.957 4.340 0.266 0.000 0.270 163 L C 0.292 177.085 176.870 -0.127 0.000 1.018 163 L CA -1.034 53.715 54.840 -0.150 0.000 0.811 163 L CB 1.245 43.228 42.059 -0.127 0.000 1.271 163 L HN 0.589 8.819 8.230 -0.000 0.000 0.443 164 E N 0.874 121.013 120.200 -0.102 0.000 2.529 164 E HA 0.112 4.621 4.350 0.266 0.000 0.259 164 E C 0.757 177.316 176.600 -0.068 0.000 0.966 164 E CA 0.920 57.275 56.400 -0.074 0.000 0.937 164 E CB 0.299 29.959 29.700 -0.066 0.000 0.923 164 E HN 0.882 9.242 8.360 -0.000 0.000 0.468 165 G N 3.592 112.360 108.800 -0.052 0.000 2.157 165 G HA2 -0.396 3.723 3.960 0.266 0.000 0.248 165 G HA3 -0.396 3.723 3.960 0.266 0.000 0.248 165 G C 0.471 175.345 174.900 -0.042 0.000 0.979 165 G CA 0.218 45.294 45.100 -0.040 0.000 0.650 165 G HN 0.857 9.147 8.290 -0.000 0.000 0.529 166 N N -1.772 116.887 118.700 -0.068 0.000 2.909 166 N HA -0.178 4.722 4.740 0.266 0.000 0.242 166 N C 0.940 176.388 175.510 -0.103 0.000 0.975 166 N CA 1.160 54.161 53.050 -0.083 0.000 0.921 166 N CB -1.062 37.412 38.487 -0.022 0.000 1.112 166 N HN 1.832 10.212 8.380 -0.000 0.000 0.581 167 A N -0.206 122.561 122.820 -0.089 0.000 2.346 167 A HA 0.542 5.021 4.320 0.266 0.000 0.252 167 A C 0.018 177.506 177.584 -0.159 0.000 1.089 167 A CA 0.293 52.309 52.037 -0.036 0.000 0.797 167 A CB 0.303 19.307 19.000 0.006 0.000 1.047 167 A HN 0.377 8.527 8.150 -0.000 0.000 0.494 168 H N -1.828 117.292 119.070 0.083 0.000 2.621 168 H HA 0.550 5.242 4.556 0.227 0.000 0.360 168 H C -1.583 173.862 175.328 0.194 0.000 1.163 168 H CA 0.083 56.201 56.048 0.116 0.000 1.194 168 H CB 1.577 31.398 29.762 0.099 0.000 1.649 168 H HN 0.609 8.889 8.280 -0.000 0.000 0.532 169 Y N 2.008 122.410 120.300 0.170 0.000 2.326 169 Y HA 0.380 5.085 4.550 0.259 0.000 0.329 169 Y C -1.006 175.022 175.900 0.213 0.000 0.973 169 Y CA -1.044 57.147 58.100 0.151 0.000 1.162 169 Y CB 0.665 39.177 38.460 0.087 0.000 1.147 169 Y HN 0.501 8.781 8.280 -0.000 0.000 0.456 170 R N 4.377 124.859 120.500 -0.030 0.000 2.357 170 R HA 0.483 4.983 4.340 0.266 0.000 0.296 170 R C -1.096 175.088 176.300 -0.194 0.000 1.052 170 R CA -0.272 55.798 56.100 -0.049 0.000 0.988 170 R CB 1.117 31.419 30.300 0.002 0.000 1.025 170 R HN 0.785 9.055 8.270 -0.000 0.000 0.469 171 C N 2.932 122.150 119.300 -0.137 0.000 2.535 171 C HA 0.384 5.003 4.460 0.266 0.000 0.319 171 C C -1.312 173.535 174.990 -0.239 0.000 1.171 171 C CA -0.708 58.104 59.018 -0.342 0.000 1.394 171 C CB 1.201 28.633 27.740 -0.512 0.000 1.990 171 C HN 0.691 8.921 8.230 -0.000 0.000 0.466 172 D N 3.161 123.405 120.400 -0.260 0.000 2.233 172 D HA 0.420 5.220 4.640 0.266 0.000 0.240 172 D C -0.492 175.673 176.300 -0.225 0.000 1.074 172 D CA 0.448 54.334 54.000 -0.189 0.000 0.838 172 D CB 2.063 42.787 40.800 -0.127 0.000 1.124 172 D HN 0.568 8.938 8.370 -0.000 0.000 0.475 173 S N 2.388 117.963 115.700 -0.209 0.000 2.454 173 S HA 0.547 5.177 4.470 0.266 0.000 0.306 173 S C -0.477 174.020 174.600 -0.173 0.000 1.100 173 S CA -0.860 57.205 58.200 -0.226 0.000 1.087 173 S CB 0.935 63.962 63.200 -0.289 0.000 1.019 173 S HN 0.429 8.739 8.310 -0.000 0.000 0.480 174 R N 3.045 123.445 120.500 -0.167 0.000 2.476 174 R HA 0.523 5.022 4.340 0.266 0.000 0.305 174 R C -1.366 174.811 176.300 -0.206 0.000 0.965 174 R CA -0.332 55.677 56.100 -0.151 0.000 0.867 174 R CB 1.360 31.599 30.300 -0.102 0.000 1.176 174 R HN 0.632 8.902 8.270 -0.000 0.000 0.447 175 T N 3.021 117.410 114.554 -0.276 0.000 2.807 175 T HA 0.321 4.831 4.350 0.266 0.000 0.279 175 T C -0.464 173.947 174.700 -0.481 0.000 0.993 175 T CA -0.645 61.184 62.100 -0.452 0.000 0.970 175 T CB 1.624 70.036 68.868 -0.760 0.000 0.950 175 T HN 0.656 8.896 8.240 -0.000 0.000 0.441 176 T N 0.853 115.183 114.554 -0.373 0.000 2.794 176 T HA 0.650 5.159 4.350 0.266 0.000 0.280 176 T C -1.099 173.493 174.700 -0.180 0.000 0.987 176 T CA -0.755 61.205 62.100 -0.234 0.000 0.993 176 T CB 0.387 69.198 68.868 -0.094 0.000 0.939 176 T HN 0.463 8.703 8.240 -0.000 0.000 0.449 177 Y N 1.318 121.705 120.300 0.145 0.000 2.341 177 Y HA 0.567 5.273 4.550 0.261 0.000 0.338 177 Y C 0.428 176.478 175.900 0.249 0.000 0.965 177 Y CA -1.079 57.219 58.100 0.330 0.000 1.108 177 Y CB 2.016 40.715 38.460 0.398 0.000 1.180 177 Y HN 0.526 8.806 8.280 -0.000 0.000 0.458 178 K N 2.423 123.131 120.400 0.513 0.000 2.545 178 K HA 0.717 5.197 4.320 0.266 0.000 0.252 178 K C -0.746 176.084 176.600 0.383 0.000 0.948 178 K CA -0.839 55.673 56.287 0.375 0.000 0.827 178 K CB 2.105 34.727 32.500 0.205 0.000 1.128 178 K HN 0.756 9.006 8.250 -0.000 0.000 0.429 179 A N 2.697 125.703 122.820 0.311 0.000 2.462 179 A HA 0.074 4.554 4.320 0.266 0.000 0.243 179 A C 0.751 178.351 177.584 0.026 0.000 1.076 179 A CA 0.088 52.142 52.037 0.027 0.000 0.773 179 A CB 0.324 19.140 19.000 -0.308 0.000 1.010 179 A HN 0.848 8.998 8.150 -0.000 0.000 0.493 180 K N 0.329 120.715 120.400 -0.023 0.000 2.062 180 K HA -0.067 4.413 4.320 0.266 0.000 0.205 180 K C 0.653 177.220 176.600 -0.054 0.000 1.051 180 K CA 1.287 57.553 56.287 -0.034 0.000 0.941 180 K CB 0.049 32.516 32.500 -0.055 0.000 0.719 180 K HN 0.795 9.045 8.250 -0.000 0.000 0.440 181 E N 1.778 121.923 120.200 -0.092 0.000 2.283 181 E HA 0.060 4.570 4.350 0.266 0.000 0.271 181 E C -0.972 175.571 176.600 -0.096 0.000 1.031 181 E CA -0.750 55.589 56.400 -0.101 0.000 0.868 181 E CB 0.759 30.376 29.700 -0.138 0.000 1.094 181 E HN -0.010 8.350 8.360 -0.000 0.000 0.401 182 K N 1.436 121.784 120.400 -0.086 0.000 2.276 182 K HA 0.488 4.967 4.320 0.266 0.000 0.259 182 K C 0.769 177.307 176.600 -0.104 0.000 1.001 182 K CA 0.165 56.407 56.287 -0.074 0.000 0.927 182 K CB 0.335 32.798 32.500 -0.061 0.000 0.969 182 K HN 0.660 8.910 8.250 -0.000 0.000 0.490 183 G N -0.489 108.263 108.800 -0.080 0.000 2.143 183 G HA2 -0.210 3.910 3.960 0.266 0.000 0.248 183 G HA3 -0.210 3.910 3.960 0.266 0.000 0.248 183 G C -0.364 174.473 174.900 -0.105 0.000 0.991 183 G CA -0.002 45.038 45.100 -0.099 0.000 0.689 183 G HN 0.504 8.794 8.290 -0.000 0.000 0.522 184 V N 1.083 120.943 119.914 -0.090 0.000 2.432 184 V HA 0.339 4.619 4.120 0.266 0.000 0.271 184 V C 1.031 177.134 176.094 0.015 0.000 1.046 184 V CA -0.420 61.811 62.300 -0.115 0.000 0.945 184 V CB 1.484 33.093 31.823 -0.357 0.000 0.992 184 V HN 0.446 8.636 8.190 -0.000 0.000 0.471 185 K N 4.881 125.302 120.400 0.035 0.000 2.401 185 K HA 0.281 4.761 4.320 0.266 0.000 0.278 185 K C -0.588 176.089 176.600 0.129 0.000 1.018 185 K CA -0.365 55.969 56.287 0.078 0.000 0.981 185 K CB 0.393 32.935 32.500 0.070 0.000 0.933 185 K HN 0.582 8.832 8.250 -0.000 0.000 0.477 186 L N 7.173 128.449 121.223 0.089 0.000 2.305 186 L HA 0.321 4.821 4.340 0.266 0.000 0.281 186 L C -1.678 175.196 176.870 0.005 0.000 1.085 186 L CA -2.048 52.805 54.840 0.022 0.000 0.813 186 L CB 0.968 43.009 42.059 -0.031 0.000 1.157 186 L HN 0.686 8.916 8.230 -0.000 0.000 0.436 187 P HA 0.154 4.574 4.420 -0.000 0.000 0.276 187 P C -0.104 177.245 177.300 0.082 0.000 1.244 187 P CA -0.356 62.755 63.100 0.018 0.000 0.801 187 P CB 0.806 32.521 31.700 0.024 0.000 1.006 188 G N 0.145 109.013 108.800 0.114 0.000 2.616 188 G HA2 0.136 4.256 3.960 0.266 0.000 0.268 188 G HA3 0.136 4.256 3.960 0.266 0.000 0.268 188 G C -0.888 174.183 174.900 0.286 0.000 1.213 188 G CA -0.514 44.690 45.100 0.173 0.000 0.926 188 G HN 0.467 8.757 8.290 -0.000 0.000 0.523 189 Y N 2.281 122.672 120.300 0.153 0.000 2.895 189 Y HA 0.148 4.858 4.550 0.266 0.000 0.334 189 Y C 1.161 177.176 175.900 0.191 0.000 1.261 189 Y CA 1.158 59.340 58.100 0.138 0.000 1.560 189 Y CB 0.101 38.600 38.460 0.065 0.000 1.253 189 Y HN 0.728 9.008 8.280 -0.000 0.000 0.582 190 H N 3.530 122.489 119.070 -0.186 0.000 2.918 190 H HA 0.547 5.263 4.556 0.266 0.000 0.303 190 H C -2.173 172.976 175.328 -0.298 0.000 1.380 190 H CA -1.275 54.694 56.048 -0.132 0.000 1.134 190 H CB 0.707 30.414 29.762 -0.090 0.000 1.842 190 H HN 0.524 8.804 8.280 -0.000 0.000 0.533 191 L N 0.684 121.729 121.223 -0.297 0.000 2.342 191 L HA 0.546 5.045 4.340 0.266 0.000 0.271 191 L C -0.348 176.275 176.870 -0.411 0.000 1.008 191 L CA -0.904 53.671 54.840 -0.440 0.000 0.818 191 L CB 2.120 43.838 42.059 -0.568 0.000 1.296 191 L HN 0.499 8.729 8.230 -0.000 0.000 0.427 192 V N 1.310 121.050 119.914 -0.290 0.000 2.447 192 V HA 0.370 4.650 4.120 0.266 0.000 0.292 192 V C -0.927 175.023 176.094 -0.240 0.000 1.021 192 V CA -0.884 61.248 62.300 -0.280 0.000 0.850 192 V CB 1.556 33.187 31.823 -0.319 0.000 1.005 192 V HN 0.600 8.790 8.190 -0.000 0.000 0.426 193 D N 3.402 123.714 120.400 -0.146 0.000 2.345 193 D HA 0.374 5.174 4.640 0.266 0.000 0.247 193 D C -0.139 175.971 176.300 -0.318 0.000 1.108 193 D CA 0.284 54.218 54.000 -0.111 0.000 0.894 193 D CB 0.587 41.349 40.800 -0.063 0.000 1.203 193 D HN 0.497 8.867 8.370 -0.000 0.000 0.430 194 H N 0.136 119.161 119.070 -0.076 0.000 2.768 194 H HA 0.482 5.189 4.556 0.252 0.000 0.371 194 H C -0.857 174.446 175.328 -0.042 0.000 1.151 194 H CA -0.623 55.374 56.048 -0.084 0.000 1.165 194 H CB 2.201 31.903 29.762 -0.100 0.000 1.722 194 H HN 0.317 8.597 8.280 -0.000 0.000 0.543 195 C N 4.256 123.628 119.300 0.120 0.000 2.608 195 C HA 0.613 5.233 4.460 0.266 0.000 0.325 195 C C -0.673 174.408 174.990 0.150 0.000 1.147 195 C CA -0.459 58.645 59.018 0.143 0.000 1.359 195 C CB -0.099 27.733 27.740 0.153 0.000 1.912 195 C HN 0.791 9.021 8.230 -0.000 0.000 0.466 196 I N 4.388 125.067 120.570 0.182 0.000 2.647 196 I HA 0.650 4.979 4.170 0.266 0.000 0.295 196 I C -0.948 175.335 176.117 0.277 0.000 1.078 196 I CA -0.013 61.404 61.300 0.196 0.000 1.048 196 I CB 1.693 39.780 38.000 0.145 0.000 1.239 196 I HN 0.842 9.052 8.210 -0.000 0.000 0.421 197 E N 7.201 127.574 120.200 0.288 0.000 2.291 197 E HA 0.366 4.876 4.350 0.266 0.000 0.276 197 E C -1.565 175.184 176.600 0.249 0.000 0.896 197 E CA -0.657 55.907 56.400 0.273 0.000 0.774 197 E CB 1.855 31.717 29.700 0.269 0.000 1.227 197 E HN 0.571 8.931 8.360 -0.000 0.000 0.413 198 I N 6.481 127.183 120.570 0.221 0.000 2.421 198 I HA 0.017 4.346 4.170 0.266 0.000 0.291 198 I C 1.290 177.490 176.117 0.138 0.000 1.089 198 I CA 0.083 61.492 61.300 0.180 0.000 1.354 198 I CB 0.535 38.648 38.000 0.189 0.000 1.413 198 I HN 0.662 8.872 8.210 -0.000 0.000 0.513 199 L N 5.042 126.323 121.223 0.096 0.000 2.109 199 L HA -0.035 4.465 4.340 0.266 0.000 0.207 199 L C 0.865 177.733 176.870 -0.004 0.000 1.086 199 L CA 0.741 55.602 54.840 0.036 0.000 0.760 199 L CB -0.367 41.694 42.059 0.003 0.000 0.910 199 L HN 0.767 8.997 8.230 -0.000 0.000 0.437 200 S N -1.491 114.199 115.700 -0.016 0.000 2.565 200 S HA 0.598 5.228 4.470 0.266 0.000 0.269 200 S C -1.092 173.441 174.600 -0.112 0.000 1.153 200 S CA -0.947 57.188 58.200 -0.108 0.000 0.835 200 S CB 1.968 65.084 63.200 -0.140 0.000 1.122 200 S HN 0.386 8.696 8.310 -0.000 0.000 0.462 201 H N -1.550 117.340 119.070 -0.299 0.000 3.037 201 H HA 0.697 5.412 4.556 0.265 0.000 0.336 201 H C -1.414 173.668 175.328 -0.410 0.000 1.323 201 H CA -0.853 54.926 56.048 -0.448 0.000 1.159 201 H CB 0.248 29.518 29.762 -0.819 0.000 1.882 201 H HN 0.642 8.922 8.280 -0.000 0.000 0.535 202 D N 0.442 120.666 120.400 -0.292 0.000 2.414 202 D HA 0.073 4.872 4.640 0.266 0.000 0.251 202 D C 1.156 177.339 176.300 -0.194 0.000 1.252 202 D CA -0.766 53.089 54.000 -0.242 0.000 0.999 202 D CB 1.024 41.731 40.800 -0.155 0.000 1.093 202 D HN 0.721 9.091 8.370 -0.000 0.000 0.515 203 K N -0.911 119.411 120.400 -0.130 0.000 2.063 203 K HA -0.170 4.310 4.320 0.266 0.000 0.208 203 K C 0.504 177.107 176.600 0.004 0.000 1.048 203 K CA 1.498 57.748 56.287 -0.061 0.000 0.928 203 K CB -0.025 32.448 32.500 -0.046 0.000 0.713 203 K HN 0.328 8.578 8.250 -0.000 0.000 0.442 204 D N -0.805 119.594 120.400 -0.003 0.000 2.328 204 D HA 0.009 4.809 4.640 0.266 0.000 0.221 204 D C -0.505 175.872 176.300 0.128 0.000 1.072 204 D CA 0.135 54.167 54.000 0.054 0.000 0.850 204 D CB 0.140 40.947 40.800 0.011 0.000 0.922 204 D HN 0.209 8.579 8.370 -0.000 0.000 0.516 205 Y N -0.064 120.163 120.300 -0.121 0.000 3.825 205 Y HA -0.290 4.417 4.550 0.261 0.000 0.221 205 Y C 1.348 177.109 175.900 -0.232 0.000 1.195 205 Y CA 0.090 58.026 58.100 -0.274 0.000 1.699 205 Y CB -2.333 35.898 38.460 -0.382 0.000 1.531 205 Y HN 0.115 8.395 8.280 -0.000 0.000 0.640 206 N N 0.518 119.196 118.700 -0.036 0.000 2.331 206 N HA -0.026 4.874 4.740 0.266 0.000 0.180 206 N C 0.270 175.750 175.510 -0.051 0.000 1.019 206 N CA 1.156 54.198 53.050 -0.012 0.000 0.881 206 N CB 0.165 38.649 38.487 -0.006 0.000 0.972 206 N HN 0.465 8.845 8.380 -0.000 0.000 0.435 207 K N 0.560 120.887 120.400 -0.122 0.000 2.471 207 K HA 0.527 5.007 4.320 0.266 0.000 0.252 207 K C -1.275 175.190 176.600 -0.224 0.000 0.938 207 K CA -0.464 55.739 56.287 -0.139 0.000 0.796 207 K CB 3.158 35.596 32.500 -0.104 0.000 1.161 207 K HN -0.309 7.941 8.250 -0.000 0.000 0.425 208 V N 2.590 122.359 119.914 -0.242 0.000 2.733 208 V HA 0.315 4.594 4.120 0.266 0.000 0.306 208 V C -0.853 175.145 176.094 -0.161 0.000 1.084 208 V CA -0.944 61.185 62.300 -0.284 0.000 0.905 208 V CB 2.153 33.613 31.823 -0.605 0.000 1.010 208 V HN 0.643 8.833 8.190 -0.000 0.000 0.424 209 K N 3.949 124.289 120.400 -0.100 0.000 2.293 209 K HA 0.683 5.162 4.320 0.266 0.000 0.267 209 K C -1.504 175.107 176.600 0.017 0.000 1.010 209 K CA -0.554 55.706 56.287 -0.045 0.000 0.875 209 K CB 1.408 33.884 32.500 -0.040 0.000 1.106 209 K HN 0.513 8.763 8.250 -0.000 0.000 0.450 210 L N 5.001 126.250 121.223 0.043 0.000 2.334 210 L HA 0.509 5.009 4.340 0.266 0.000 0.273 210 L C -1.651 175.324 176.870 0.175 0.000 1.013 210 L CA -0.638 54.275 54.840 0.122 0.000 0.816 210 L CB 1.363 43.496 42.059 0.123 0.000 1.278 210 L HN 0.659 8.889 8.230 -0.000 0.000 0.431 211 Y N 2.985 123.324 120.300 0.064 0.000 2.492 211 Y HA 0.604 5.306 4.550 0.254 0.000 0.346 211 Y C -1.165 174.786 175.900 0.086 0.000 0.997 211 Y CA -0.571 57.558 58.100 0.049 0.000 1.025 211 Y CB 1.531 40.015 38.460 0.041 0.000 1.263 211 Y HN 0.721 9.001 8.280 -0.000 0.000 0.454 212 E N 4.454 124.269 120.200 -0.642 0.000 2.293 212 E HA 0.244 4.753 4.350 0.266 0.000 0.270 212 E C -2.030 174.204 176.600 -0.611 0.000 0.879 212 E CA -0.805 55.328 56.400 -0.446 0.000 0.756 212 E CB 1.697 31.311 29.700 -0.143 0.000 1.208 212 E HN 0.932 9.292 8.360 -0.000 0.000 0.428 213 H N 1.649 120.498 119.070 -0.368 0.000 2.589 213 H HA 0.713 5.429 4.556 0.266 0.000 0.351 213 H C -1.764 173.515 175.328 -0.082 0.000 1.074 213 H CA -0.676 55.261 56.048 -0.184 0.000 1.203 213 H CB 1.638 31.386 29.762 -0.023 0.000 1.558 213 H HN 0.512 8.792 8.280 -0.000 0.000 0.522 214 A N 4.698 127.509 122.820 -0.014 0.000 2.422 214 A HA 0.567 5.047 4.320 0.266 0.000 0.302 214 A C -1.558 175.892 177.584 -0.223 0.000 1.041 214 A CA -0.542 51.345 52.037 -0.249 0.000 0.708 214 A CB 1.721 20.559 19.000 -0.270 0.000 1.257 214 A HN 0.414 8.564 8.150 -0.000 0.000 0.414 215 V N 1.593 121.327 119.914 -0.301 0.000 2.569 215 V HA 0.668 4.948 4.120 0.266 0.000 0.301 215 V C 0.454 176.436 176.094 -0.186 0.000 1.044 215 V CA -0.385 61.797 62.300 -0.196 0.000 0.874 215 V CB 1.488 33.216 31.823 -0.157 0.000 1.002 215 V HN 1.386 9.576 8.190 -0.000 0.000 0.424 216 A N 4.215 126.841 122.820 -0.324 0.000 2.354 216 A HA 0.848 5.327 4.320 0.266 0.000 0.269 216 A C -0.261 177.248 177.584 -0.124 0.000 1.109 216 A CA 0.141 51.929 52.037 -0.414 0.000 0.800 216 A CB 0.182 18.476 19.000 -1.176 0.000 1.045 216 A HN 1.419 9.569 8.150 -0.000 0.000 0.489 217 H N -2.309 116.679 119.070 -0.137 0.000 2.948 217 H HA 0.582 5.294 4.556 0.260 0.000 0.315 217 H C -0.205 175.169 175.328 0.076 0.000 1.360 217 H CA -0.145 55.892 56.048 -0.019 0.000 1.125 217 H CB 0.816 30.577 29.762 -0.002 0.000 1.844 217 H HN 0.179 8.459 8.280 -0.000 0.000 0.529 218 S N -0.016 115.814 115.700 0.217 0.000 2.557 218 S HA 0.449 5.079 4.470 0.266 0.000 0.223 218 S C 0.962 175.667 174.600 0.175 0.000 0.969 218 S CA 0.157 58.471 58.200 0.191 0.000 0.927 218 S CB -0.196 63.176 63.200 0.286 0.000 0.806 218 S HN 1.140 9.450 8.310 -0.000 0.000 0.489 219 G N 1.648 110.627 108.800 0.299 0.000 2.750 219 G HA2 -0.227 3.893 3.960 0.266 0.000 0.228 219 G HA3 -0.227 3.893 3.960 0.266 0.000 0.228 219 G C -0.477 174.536 174.900 0.189 0.000 1.367 219 G CA -0.842 44.431 45.100 0.288 0.000 0.871 219 G HN 0.348 8.638 8.290 -0.000 0.000 0.560 220 L N 1.430 122.726 121.223 0.122 0.000 2.461 220 L HA 0.277 4.777 4.340 0.266 0.000 0.272 220 L C -0.203 176.699 176.870 0.053 0.000 1.197 220 L CA -0.685 54.197 54.840 0.069 0.000 0.836 220 L CB 0.657 42.744 42.059 0.046 0.000 1.105 220 L HN 0.632 8.862 8.230 -0.000 0.000 0.477 221 P HA 0.066 4.486 4.420 -0.000 0.000 0.257 221 P C 0.182 177.495 177.300 0.022 0.000 1.241 221 P CA 0.344 63.458 63.100 0.024 0.000 0.816 221 P CB 0.408 32.115 31.700 0.011 0.000 1.150 222 D N 0.093 120.510 120.400 0.029 0.000 2.363 222 D HA 0.013 4.813 4.640 0.266 0.000 0.214 222 D C 0.634 176.953 176.300 0.033 0.000 1.093 222 D CA 0.055 54.062 54.000 0.013 0.000 0.837 222 D CB 0.141 40.928 40.800 -0.022 0.000 0.948 222 D HN 0.331 8.701 8.370 -0.000 0.000 0.507 223 N N 0.000 118.739 118.700 0.065 0.000 1.763 223 N HA 0.000 4.900 4.740 0.266 0.000 0.220 223 N CA 0.000 53.086 53.050 0.060 0.000 0.885 223 N CB 0.000 38.544 38.487 0.095 0.000 1.341 223 N HN 0.000 8.380 8.380 -0.000 0.000 0.667