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 1gj4_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF G 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 16 I HA 0.000 4.210 4.170 0.067 0.000 0.288 16 I C 0.000 176.148 176.117 0.051 0.000 1.063 16 I CA 0.000 61.331 61.300 0.053 0.000 1.566 16 I CB 0.000 38.016 38.000 0.027 0.000 1.214 17 V N 5.423 125.373 119.914 0.059 0.000 2.547 17 V HA 0.250 4.529 4.120 0.045 -0.132 0.299 17 V C 0.550 176.677 176.094 0.055 0.000 1.040 17 V CA -1.732 60.599 62.300 0.053 0.000 0.913 17 V CB 1.728 33.583 31.823 0.054 0.000 0.992 17 V HN 0.879 9.004 8.190 0.070 0.107 0.449 18 E N 1.159 121.384 120.200 0.043 0.000 2.403 18 E HA -0.429 3.938 4.350 0.028 0.000 0.241 18 E C -1.049 175.577 176.600 0.044 0.000 1.201 18 E CA 1.289 57.712 56.400 0.038 0.000 0.721 18 E CB -2.391 27.332 29.700 0.040 0.000 1.245 18 E HN 0.919 9.301 8.360 0.037 0.000 0.392 19 G N -4.297 104.526 108.800 0.038 0.000 2.537 19 G HA2 0.418 4.407 3.960 0.041 0.000 0.323 19 G HA3 0.418 4.425 3.960 0.027 -0.030 0.323 19 G C -1.682 173.228 174.900 0.016 0.000 1.207 19 G CA -1.065 44.053 45.100 0.031 0.000 0.976 19 G HN -0.571 7.721 8.290 0.034 0.018 0.487 20 S N -0.895 114.810 115.700 0.008 0.000 2.798 20 S HA 0.292 4.767 4.470 0.008 0.000 0.312 20 S C -1.245 173.351 174.600 -0.007 0.000 1.122 20 S CA -1.361 56.843 58.200 0.005 0.000 0.949 20 S CB 2.752 65.958 63.200 0.010 0.000 1.235 20 S HN 0.211 8.525 8.310 0.007 0.000 0.552 21 D N 0.489 120.890 120.400 0.003 0.000 2.341 21 D HA 0.089 4.981 4.640 -0.026 -0.267 0.245 21 D C 0.127 176.438 176.300 0.019 0.000 1.106 21 D CA 0.333 54.336 54.000 0.004 0.000 0.905 21 D CB 0.595 41.416 40.800 0.034 0.000 1.202 21 D HN 0.079 8.456 8.370 0.011 0.000 0.426 22 A N 3.604 126.440 122.820 0.027 0.000 2.249 22 A HA 0.039 4.352 4.320 -0.013 0.000 0.281 22 A C -0.735 176.916 177.584 0.113 0.000 1.127 22 A CA -0.714 51.343 52.037 0.034 0.000 0.833 22 A CB 1.768 20.761 19.000 -0.012 0.000 1.140 22 A HN 0.480 8.627 8.150 -0.006 0.000 0.502 23 E N -1.911 118.299 120.200 0.017 0.000 2.232 23 E HA 0.178 4.508 4.350 -0.033 0.000 0.264 23 E C -0.843 175.677 176.600 -0.132 0.000 0.973 23 E CA -2.012 54.361 56.400 -0.045 0.000 0.849 23 E CB 1.687 31.353 29.700 -0.057 0.000 1.198 23 E HN 0.140 8.482 8.360 -0.030 0.000 0.407 24 I N 0.421 120.859 120.570 -0.221 0.000 2.692 24 I HA -0.122 3.815 4.170 -0.389 0.000 0.284 24 I C 1.133 177.194 176.117 -0.094 0.000 1.159 24 I CA 0.655 61.809 61.300 -0.243 0.000 1.423 24 I CB -0.121 37.764 38.000 -0.193 0.000 1.380 24 I HN 0.158 8.259 8.210 -0.182 0.000 0.580 25 G N 3.987 112.764 108.800 -0.039 0.000 2.258 25 G HA2 -0.406 3.508 3.960 -0.077 0.000 0.274 25 G HA3 -0.406 3.495 3.960 -0.098 0.000 0.274 25 G C -0.213 174.543 174.900 -0.241 0.000 1.021 25 G CA 0.918 45.958 45.100 -0.101 0.000 0.798 25 G HN 0.182 8.471 8.290 -0.002 0.000 0.507 26 M N -1.282 118.166 119.600 -0.253 0.000 2.236 26 M HA -0.133 4.173 4.480 -0.290 0.000 0.266 26 M C -0.640 175.297 176.300 -0.605 0.000 1.070 26 M CA 2.332 57.434 55.300 -0.331 0.000 1.137 26 M CB 1.051 33.514 32.600 -0.227 0.000 1.378 26 M HN -0.720 7.421 8.290 -0.189 0.035 0.426 27 S N -3.236 112.065 115.700 -0.666 0.000 2.062 27 S HA 0.486 3.884 4.470 -1.788 0.000 0.163 27 S C -1.868 172.041 174.600 -1.151 0.000 1.612 27 S CA -2.153 55.358 58.200 -1.149 0.000 1.251 27 S CB 0.303 63.122 63.200 -0.636 0.000 1.174 27 S HN -0.075 7.961 8.310 -0.456 0.000 0.428 28 P HA 0.074 4.412 4.420 -0.278 -0.084 0.229 28 P C -0.239 176.892 177.300 -0.282 0.000 1.150 28 P CA 1.560 64.364 63.100 -0.493 0.000 0.765 28 P CB 0.014 31.508 31.700 -0.342 0.000 0.783 29 W N -5.566 115.718 121.300 -0.027 0.000 3.278 29 W HA 0.214 4.910 4.660 -0.007 -0.041 0.308 29 W C -1.163 175.370 176.519 0.023 0.000 1.253 29 W CA -3.505 53.833 57.345 -0.011 0.000 1.759 29 W CB -1.566 27.876 29.460 -0.031 0.000 1.093 29 W HN -0.504 6.581 8.180 -1.660 0.100 0.648 30 Q N 2.979 122.813 119.800 0.056 0.000 2.296 30 Q HA 0.167 4.753 4.340 0.215 -0.117 0.262 30 Q C -1.207 174.919 176.000 0.210 0.000 0.981 30 Q CA 0.035 55.908 55.803 0.117 0.000 0.905 30 Q CB 0.213 28.891 28.738 -0.101 0.000 1.186 30 Q HN -0.200 7.753 8.270 -0.236 0.175 0.399 31 V N 5.374 125.443 119.914 0.259 0.000 3.019 31 V HA 0.356 4.745 4.120 0.259 -0.114 0.317 31 V C -1.041 175.271 176.094 0.364 0.000 1.094 31 V CA -2.131 60.333 62.300 0.273 0.000 1.000 31 V CB 3.446 35.398 31.823 0.215 0.000 1.060 31 V HN 0.462 8.701 8.190 0.244 0.097 0.443 32 M N 2.228 121.996 119.600 0.280 0.000 2.259 32 M HA 0.392 5.201 4.480 0.360 -0.113 0.304 32 M C -2.091 174.320 176.300 0.184 0.000 1.019 32 M CA -1.051 54.395 55.300 0.243 0.000 0.922 32 M CB 3.567 36.157 32.600 -0.017 0.000 1.600 32 M HN -0.254 8.155 8.290 0.199 0.000 0.433 33 L N 5.709 127.049 121.223 0.196 0.000 2.264 33 L HA 0.557 5.136 4.340 0.161 -0.143 0.289 33 L C -1.827 175.176 176.870 0.223 0.000 1.044 33 L CA -0.897 54.044 54.840 0.168 0.000 0.807 33 L CB 1.083 43.212 42.059 0.117 0.000 1.192 33 L HN 0.580 8.937 8.230 0.210 0.000 0.425 34 F N 5.163 125.120 119.950 0.012 0.000 2.522 34 F HA 0.731 5.400 4.527 -0.010 -0.147 0.324 34 F C -2.052 173.745 175.800 -0.006 0.000 1.077 34 F CA -2.088 55.907 58.000 -0.008 0.000 0.944 34 F CB 4.561 43.547 39.000 -0.023 0.000 1.175 34 F HN 0.977 9.333 8.300 0.266 0.103 0.468 35 R N 3.013 123.230 120.500 -0.471 0.000 2.601 35 R HA 0.547 4.932 4.340 -0.150 -0.135 0.220 35 R C 0.324 176.393 176.300 -0.385 0.000 1.329 35 R CA -2.474 53.435 56.100 -0.318 0.000 1.043 35 R CB 3.007 33.129 30.300 -0.297 0.000 1.807 35 R HN 0.463 8.183 8.270 -0.917 0.000 0.537 36 S N 0.192 115.827 115.700 -0.108 0.000 2.515 36 S HA 0.080 4.492 4.470 -0.097 0.000 0.285 36 S C -0.897 173.643 174.600 -0.099 0.000 1.265 36 S CA -0.720 57.424 58.200 -0.092 0.000 1.079 36 S CB 0.134 63.300 63.200 -0.058 0.000 0.877 36 S HN -0.225 8.027 8.310 -0.096 0.000 0.493 37 P HA -0.033 4.332 4.420 -0.092 0.000 0.270 37 P C -1.662 175.508 177.300 -0.216 0.000 1.227 37 P CA -0.351 62.677 63.100 -0.120 0.000 0.788 37 P CB 0.628 32.273 31.700 -0.093 0.000 0.926 38 Q N 0.173 119.847 119.800 -0.211 0.000 2.452 38 Q HA 0.169 4.425 4.340 -0.683 -0.325 0.230 38 Q C -0.891 174.805 176.000 -0.506 0.000 1.180 38 Q CA -0.376 55.175 55.803 -0.420 0.000 0.914 38 Q CB -0.042 28.672 28.738 -0.040 0.000 1.408 38 Q HN 0.297 8.493 8.270 -0.122 0.000 0.520 39 E N 1.010 120.767 120.200 -0.738 0.000 2.393 39 E HA 0.269 4.508 4.350 -0.185 0.000 0.273 39 E C -1.793 174.596 176.600 -0.351 0.000 0.918 39 E CA -2.413 53.754 56.400 -0.388 0.000 0.773 39 E CB 3.040 32.632 29.700 -0.181 0.000 1.275 39 E HN -0.254 7.603 8.360 -0.839 0.000 0.451 40 L N 0.787 122.009 121.223 -0.002 0.000 2.416 40 L HA -0.077 4.422 4.340 0.264 0.000 0.272 40 L C -0.971 175.934 176.870 0.058 0.000 1.161 40 L CA 0.613 55.534 54.840 0.134 0.000 0.845 40 L CB 0.114 42.265 42.059 0.154 0.000 1.119 40 L HN 0.229 8.484 8.230 0.041 0.000 0.464 41 L N 7.264 128.534 121.223 0.079 0.000 2.488 41 L HA 0.058 4.419 4.340 0.035 0.000 0.186 41 L C -0.696 176.231 176.870 0.094 0.000 1.124 41 L CA 1.055 55.928 54.840 0.056 0.000 0.838 41 L CB 2.851 44.929 42.059 0.031 0.000 1.107 41 L HN 0.675 8.982 8.230 0.127 0.000 0.494 42 c N -6.754 111.917 118.600 0.118 0.000 3.311 42 c HA 0.293 4.947 4.570 0.140 0.000 0.366 42 c C -1.593 172.612 174.090 0.191 0.000 1.694 42 c CA -1.176 55.230 56.329 0.130 0.000 1.244 42 c CB 3.886 46.432 42.510 0.061 0.000 2.038 42 c HN -0.804 7.503 8.230 0.128 0.000 0.436 43 G N -1.900 107.011 108.800 0.185 0.000 2.489 43 G HA2 0.805 5.085 3.960 0.310 0.000 0.327 43 G HA3 0.805 4.886 3.960 0.203 0.000 0.327 43 G C -3.041 171.967 174.900 0.181 0.000 1.189 43 G CA -1.462 43.774 45.100 0.227 0.000 0.962 43 G HN 0.611 8.987 8.290 0.143 0.000 0.486 44 A N -1.863 121.076 122.820 0.198 0.000 2.493 44 A HA 1.044 5.744 4.320 0.167 -0.280 0.300 44 A C -2.275 175.433 177.584 0.207 0.000 1.152 44 A CA -0.660 51.487 52.037 0.183 0.000 0.643 44 A CB 3.016 22.120 19.000 0.174 0.000 1.316 44 A HN -0.235 8.050 8.150 0.225 0.000 0.469 45 S N -2.605 113.219 115.700 0.206 0.000 2.569 45 S HA 1.045 5.914 4.470 0.275 -0.234 0.280 45 S C -1.074 173.653 174.600 0.212 0.000 1.111 45 S CA -1.798 56.541 58.200 0.232 0.000 0.887 45 S CB 3.917 67.235 63.200 0.196 0.000 1.095 45 S HN 0.186 8.612 8.310 0.193 0.000 0.476 46 L N 3.242 124.601 121.223 0.226 0.000 2.264 46 L HA 0.489 5.090 4.340 0.199 -0.142 0.289 46 L C -0.415 176.541 176.870 0.144 0.000 1.044 46 L CA -0.690 54.265 54.840 0.191 0.000 0.807 46 L CB 1.854 44.022 42.059 0.181 0.000 1.192 46 L HN 0.386 8.789 8.230 0.288 0.000 0.425 47 I N -0.908 119.753 120.570 0.152 0.000 4.035 47 I HA 0.441 4.632 4.170 0.034 0.000 0.321 47 I C -0.931 175.250 176.117 0.107 0.000 1.289 47 I CA -0.448 60.908 61.300 0.094 0.000 1.236 47 I CB 1.569 39.624 38.000 0.092 0.000 1.076 47 I HN 0.348 8.683 8.210 0.208 0.000 0.418 48 S N -0.856 114.961 115.700 0.195 0.000 2.843 48 S HA 0.177 4.770 4.470 0.206 0.000 0.301 48 S C -1.534 173.276 174.600 0.351 0.000 1.206 48 S CA -0.751 57.602 58.200 0.256 0.000 0.875 48 S CB 2.252 65.636 63.200 0.307 0.000 1.248 48 S HN -0.848 7.603 8.310 0.236 0.000 0.555 49 D N -4.097 116.533 120.400 0.383 0.000 2.349 49 D HA 0.004 4.982 4.640 0.563 0.000 0.215 49 D C 0.298 176.704 176.300 0.177 0.000 1.016 49 D CA 1.437 55.643 54.000 0.344 0.000 0.870 49 D CB -0.017 40.827 40.800 0.072 0.000 0.917 49 D HN 0.272 8.839 8.370 0.328 0.000 0.524 50 R N -2.293 118.298 120.500 0.152 0.000 2.509 50 R HA 0.319 4.618 4.340 -0.068 0.000 0.297 50 R C -1.698 174.467 176.300 -0.226 0.000 0.951 50 R CA -0.137 55.916 56.100 -0.079 0.000 1.103 50 R CB 1.966 32.109 30.300 -0.261 0.000 1.283 50 R HN -0.360 8.021 8.270 0.264 0.048 0.534 51 W N -1.914 119.445 121.300 0.099 0.000 2.632 51 W HA 0.748 5.677 4.660 0.099 -0.210 0.328 51 W C -1.240 175.341 176.519 0.103 0.000 1.044 51 W CA -0.815 56.586 57.345 0.093 0.000 1.225 51 W CB 2.983 32.481 29.460 0.064 0.000 1.396 51 W HN -0.467 7.935 8.180 0.371 0.000 0.499 52 V N 1.834 121.952 119.914 0.340 0.000 2.680 52 V HA 0.833 5.279 4.120 0.239 -0.182 0.309 52 V C -2.112 174.147 176.094 0.274 0.000 1.052 52 V CA -1.422 61.030 62.300 0.253 0.000 0.908 52 V CB 3.502 35.437 31.823 0.187 0.000 1.001 52 V HN 0.846 9.252 8.190 0.359 0.000 0.431 53 L N 6.128 127.491 121.223 0.232 0.000 2.346 53 L HA 0.890 5.519 4.340 0.259 -0.133 0.274 53 L C -1.961 175.024 176.870 0.192 0.000 1.007 53 L CA -1.410 53.565 54.840 0.226 0.000 0.818 53 L CB 3.701 45.882 42.059 0.205 0.000 1.284 53 L HN 0.597 8.954 8.230 0.212 0.000 0.424 54 T N 3.202 117.862 114.554 0.176 0.000 2.606 54 T HA 0.464 5.057 4.350 0.134 -0.163 0.289 54 T C -2.283 172.466 174.700 0.082 0.000 1.113 54 T CA -2.817 59.357 62.100 0.122 0.000 1.106 54 T CB 1.718 70.644 68.868 0.097 0.000 1.611 54 T HN 0.720 9.079 8.240 0.198 0.000 0.471 55 A N -0.936 121.882 122.820 -0.003 0.000 2.305 55 A HA 0.446 4.942 4.320 0.012 -0.168 0.322 55 A C 0.490 177.979 177.584 -0.159 0.000 1.187 55 A CA -1.643 50.356 52.037 -0.064 0.000 0.825 55 A CB 1.420 20.327 19.000 -0.154 0.000 1.164 55 A HN 0.269 8.404 8.150 -0.026 0.000 0.498 56 A N 5.578 128.267 122.820 -0.218 0.000 1.972 56 A HA -0.334 3.832 4.320 -0.257 0.000 0.219 56 A C 0.903 178.269 177.584 -0.363 0.000 1.169 56 A CA 3.048 54.825 52.037 -0.432 0.000 0.635 56 A CB -0.371 18.025 19.000 -1.005 0.000 0.810 56 A HN 0.632 8.686 8.150 -0.167 -0.004 0.446 57 H N -4.276 114.693 119.070 -0.169 0.000 2.518 57 H HA -0.163 4.690 4.556 0.160 -0.201 0.289 57 H C 0.756 176.109 175.328 0.041 0.000 1.051 57 H CA 1.951 58.044 56.048 0.075 0.000 1.280 57 H CB -1.018 28.861 29.762 0.195 0.000 1.380 57 H HN -0.089 8.449 8.280 -0.080 -0.306 0.566 58 c N -1.636 116.790 118.600 -0.289 0.000 2.448 58 c HA -0.196 4.311 4.570 -0.106 0.000 0.280 58 c C -0.544 173.515 174.090 -0.051 0.000 1.398 58 c CA 2.131 58.356 56.329 -0.173 0.000 1.774 58 c CB -1.289 41.112 42.510 -0.181 0.000 1.888 58 c HN -0.537 7.297 8.230 -0.372 0.173 0.519 59 L N -2.865 118.325 121.223 -0.056 0.000 2.331 59 L HA 0.145 4.472 4.340 -0.022 0.000 0.268 59 L C -0.172 176.685 176.870 -0.020 0.000 1.015 59 L CA -0.819 54.003 54.840 -0.031 0.000 0.807 59 L CB 1.106 43.145 42.059 -0.033 0.000 1.293 59 L HN -0.230 7.763 8.230 -0.095 0.180 0.451 60 T N 1.410 115.943 114.554 -0.036 0.000 2.944 60 T HA 0.332 4.655 4.350 -0.046 0.000 0.284 60 T C 0.666 175.342 174.700 -0.040 0.000 1.010 60 T CA -1.551 60.524 62.100 -0.041 0.000 1.025 60 T CB 1.513 70.357 68.868 -0.040 0.000 1.079 60 T HN 0.459 8.926 8.240 -0.034 -0.247 0.516 61 E N 3.393 123.562 120.200 -0.051 0.000 2.095 61 E HA -0.494 3.828 4.350 -0.046 0.000 0.212 61 E C 1.979 178.560 176.600 -0.033 0.000 1.044 61 E CA 3.663 60.034 56.400 -0.049 0.000 0.857 61 E CB -0.918 28.744 29.700 -0.064 0.000 0.764 61 E HN 0.569 8.892 8.360 -0.062 0.000 0.462 62 N N -2.275 116.405 118.700 -0.034 0.000 2.348 62 N HA -0.245 4.481 4.740 -0.023 0.000 0.185 62 N C 0.626 176.122 175.510 -0.023 0.000 1.019 62 N CA 2.417 55.452 53.050 -0.026 0.000 0.880 62 N CB -0.739 37.732 38.487 -0.027 0.000 0.965 62 N HN 0.280 8.637 8.380 -0.040 0.000 0.437 63 D N -2.101 118.284 120.400 -0.026 0.000 2.350 63 D HA 0.059 4.680 4.640 -0.031 0.000 0.213 63 D C -1.042 175.244 176.300 -0.024 0.000 1.031 63 D CA 0.900 54.883 54.000 -0.029 0.000 0.861 63 D CB 0.478 41.257 40.800 -0.036 0.000 0.926 63 D HN 0.067 8.228 8.370 -0.029 0.191 0.520 64 L N -2.863 118.355 121.223 -0.007 0.000 2.279 64 L HA 0.759 5.252 4.340 0.010 -0.146 0.262 64 L C -1.370 175.529 176.870 0.047 0.000 1.019 64 L CA -1.403 53.448 54.840 0.017 0.000 0.823 64 L CB 3.962 46.035 42.059 0.023 0.000 1.358 64 L HN -0.521 7.658 8.230 -0.009 0.045 0.432 65 L N -2.265 119.016 121.223 0.095 0.000 2.409 65 L HA 0.569 5.076 4.340 0.080 -0.119 0.262 65 L C -1.883 175.066 176.870 0.131 0.000 0.992 65 L CA -1.324 53.589 54.840 0.121 0.000 0.817 65 L CB 5.092 47.269 42.059 0.197 0.000 1.350 65 L HN 0.481 8.778 8.230 0.112 0.000 0.411 66 V N 2.738 122.710 119.914 0.096 0.000 2.448 66 V HA 0.529 4.890 4.120 0.117 -0.171 0.295 66 V C -1.583 174.554 176.094 0.071 0.000 1.025 66 V CA -1.123 61.235 62.300 0.096 0.000 0.859 66 V CB 2.404 34.279 31.823 0.086 0.000 0.988 66 V HN 0.337 8.573 8.190 0.076 0.000 0.431 67 R N 7.197 127.728 120.500 0.052 0.000 2.337 67 R HA 0.693 5.216 4.340 0.008 -0.177 0.319 67 R C -0.765 175.560 176.300 0.042 0.000 0.954 67 R CA -1.389 54.709 56.100 -0.004 0.000 0.840 67 R CB 1.385 31.603 30.300 -0.137 0.000 1.164 67 R HN 0.488 8.802 8.270 0.073 0.000 0.472 68 I N 1.674 122.280 120.570 0.061 0.000 2.493 68 I HA 0.210 4.462 4.170 0.137 0.000 0.298 68 I C -0.040 176.125 176.117 0.080 0.000 0.998 68 I CA -1.634 59.727 61.300 0.102 0.000 1.137 68 I CB 2.252 40.325 38.000 0.122 0.000 1.310 68 I HN 0.656 8.895 8.210 0.050 0.000 0.445 69 G N 3.492 112.357 108.800 0.107 0.000 2.179 69 G HA2 -0.407 3.808 3.960 0.142 0.000 0.220 69 G HA3 -0.407 3.595 3.960 0.070 0.000 0.220 69 G C -0.995 173.933 174.900 0.048 0.000 0.990 69 G CA -0.215 44.940 45.100 0.092 0.000 0.646 69 G HN 0.589 8.961 8.290 0.137 0.000 0.517 70 K N -1.302 119.156 120.400 0.097 0.000 2.138 70 K HA 0.088 4.533 4.320 -0.010 -0.131 0.251 70 K C -1.642 175.165 176.600 0.345 0.000 1.015 70 K CA 0.331 56.682 56.287 0.107 0.000 0.917 70 K CB 0.790 33.248 32.500 -0.069 0.000 1.021 70 K HN -0.475 7.805 8.250 0.133 0.049 0.485 71 H N 0.288 119.464 119.070 0.176 0.000 1.955 71 H HA 0.243 4.966 4.556 0.278 0.000 0.196 71 H C 0.226 175.751 175.328 0.329 0.000 0.891 71 H CA 0.780 56.962 56.048 0.222 0.000 1.001 71 H CB 3.400 33.182 29.762 0.033 0.000 1.195 71 H HN -0.039 8.724 8.280 0.153 -0.391 0.384 72 S N -0.322 115.417 115.700 0.064 0.000 2.576 72 S HA 0.144 4.771 4.470 -0.065 -0.196 0.276 72 S C 0.730 175.181 174.600 -0.247 0.000 1.339 72 S CA -0.301 57.861 58.200 -0.064 0.000 1.039 72 S CB 1.039 64.204 63.200 -0.059 0.000 0.902 72 S HN -0.305 8.516 8.310 0.109 -0.446 0.516 73 R N 6.085 126.426 120.500 -0.265 0.000 2.062 73 R HA -0.072 3.551 4.340 -1.194 0.000 0.226 73 R C 1.382 177.459 176.300 -0.372 0.000 1.125 73 R CA 2.787 58.570 56.100 -0.529 0.000 0.966 73 R CB 0.438 30.624 30.300 -0.190 0.000 0.861 73 R HN 0.677 8.784 8.270 -0.108 0.098 0.433 74 T N -6.313 108.125 114.554 -0.194 0.000 3.069 74 T HA 0.102 4.377 4.350 -0.125 0.000 0.252 74 T C 0.141 174.777 174.700 -0.107 0.000 1.053 74 T CA -0.501 61.526 62.100 -0.122 0.000 0.964 74 T CB 0.665 69.504 68.868 -0.049 0.000 1.005 74 T HN 0.046 8.200 8.240 -0.143 0.000 0.532 75 R N 1.254 121.681 120.500 -0.122 0.000 2.536 75 R HA 0.282 4.603 4.340 -0.032 0.000 0.279 75 R C -1.563 174.688 176.300 -0.081 0.000 1.001 75 R CA -1.708 54.348 56.100 -0.073 0.000 1.027 75 R CB 1.214 31.476 30.300 -0.063 0.000 1.096 75 R HN -0.772 7.405 8.270 -0.154 0.000 0.502 76 Y N 3.272 123.490 120.300 -0.138 0.000 2.616 76 Y HA 0.575 5.187 4.550 -0.192 -0.177 0.389 76 Y C 0.269 176.102 175.900 -0.112 0.000 1.342 76 Y CA -1.165 56.847 58.100 -0.146 0.000 1.625 76 Y CB 1.781 40.170 38.460 -0.118 0.000 1.685 76 Y HN 0.127 8.463 8.280 0.093 0.000 0.650 77 R N 0.974 121.160 120.500 -0.524 0.000 2.523 77 R HA 0.226 4.165 4.340 -0.667 0.000 0.278 77 R C -0.870 175.292 176.300 -0.229 0.000 1.150 77 R CA 0.768 56.632 56.100 -0.394 0.000 0.987 77 R CB 1.349 31.609 30.300 -0.066 0.000 1.232 77 R HN 0.246 8.307 8.270 -0.348 0.000 0.424 78 N N 1.470 120.058 118.700 -0.188 0.000 2.984 78 N HA -0.315 4.394 4.740 -0.052 0.000 0.227 78 N C -1.297 174.151 175.510 -0.103 0.000 0.903 78 N CA 1.494 54.487 53.050 -0.094 0.000 0.995 78 N CB -0.309 38.146 38.487 -0.054 0.000 1.065 78 N HN 0.638 8.888 8.380 -0.216 0.000 0.585 79 I N -2.863 117.595 120.570 -0.186 0.000 3.673 79 I HA -0.057 4.052 4.170 -0.101 0.000 0.281 79 I C -1.087 174.947 176.117 -0.138 0.000 1.182 79 I CA 0.136 61.320 61.300 -0.193 0.000 1.391 79 I CB 2.180 39.965 38.000 -0.359 0.000 1.383 79 I HN -0.336 7.643 8.210 -0.269 0.069 0.456 80 E N 0.779 120.857 120.200 -0.203 0.000 2.250 80 E HA 0.506 4.961 4.350 -0.048 -0.134 0.265 80 E C -0.822 175.736 176.600 -0.070 0.000 1.033 80 E CA -1.146 55.180 56.400 -0.123 0.000 0.888 80 E CB 2.033 31.626 29.700 -0.178 0.000 1.151 80 E HN -0.575 7.598 8.360 -0.312 0.000 0.412 81 K N -0.819 119.581 120.400 -0.000 0.000 2.385 81 K HA 0.414 4.761 4.320 0.045 0.000 0.248 81 K C -1.821 174.807 176.600 0.048 0.000 0.955 81 K CA -1.293 55.018 56.287 0.040 0.000 0.816 81 K CB 3.888 36.424 32.500 0.060 0.000 1.250 81 K HN 0.579 8.729 8.250 0.012 0.106 0.434 82 I N 2.444 123.052 120.570 0.063 0.000 2.436 82 I HA 0.827 5.225 4.170 0.045 -0.201 0.289 82 I C -0.351 175.795 176.117 0.048 0.000 1.010 82 I CA -1.131 60.202 61.300 0.056 0.000 1.098 82 I CB 2.685 40.729 38.000 0.073 0.000 1.266 82 I HN 0.312 8.564 8.210 0.070 0.000 0.434 83 S N 6.480 122.207 115.700 0.045 0.000 2.638 83 S HA 0.461 4.946 4.470 0.025 0.000 0.302 83 S C -1.704 172.912 174.600 0.026 0.000 1.096 83 S CA -1.147 57.072 58.200 0.031 0.000 0.953 83 S CB 2.805 66.023 63.200 0.029 0.000 1.107 83 S HN 0.677 9.018 8.310 0.051 0.000 0.503 84 M N -0.155 119.450 119.600 0.009 0.000 2.706 84 M HA 0.176 4.664 4.480 0.014 0.000 0.304 84 M C -1.035 175.255 176.300 -0.016 0.000 1.217 84 M CA -0.707 54.594 55.300 0.002 0.000 0.922 84 M CB 2.255 34.852 32.600 -0.005 0.000 1.637 84 M HN 0.127 8.418 8.290 0.001 0.000 0.492 85 L N -1.503 119.706 121.223 -0.024 0.000 2.334 85 L HA 0.331 4.773 4.340 -0.059 -0.138 0.275 85 L C -0.883 175.945 176.870 -0.069 0.000 1.036 85 L CA -0.572 54.239 54.840 -0.049 0.000 0.807 85 L CB 1.116 43.151 42.059 -0.040 0.000 1.231 85 L HN 0.503 8.723 8.230 -0.017 0.000 0.438 86 E N 1.610 121.750 120.200 -0.100 0.000 2.152 86 E HA -0.020 4.282 4.350 -0.081 0.000 0.195 86 E C -0.165 176.354 176.600 -0.136 0.000 0.934 86 E CA 1.017 57.355 56.400 -0.103 0.000 0.869 86 E CB 2.134 31.768 29.700 -0.111 0.000 0.842 86 E HN 0.736 8.916 8.360 -0.119 0.108 0.472 87 K N -3.435 116.859 120.400 -0.177 0.000 2.532 87 K HA 0.328 4.583 4.320 -0.301 -0.115 0.265 87 K C -2.391 174.011 176.600 -0.330 0.000 0.948 87 K CA -1.786 54.305 56.287 -0.328 0.000 0.842 87 K CB 4.545 36.767 32.500 -0.463 0.000 1.392 87 K HN -0.709 7.443 8.250 -0.162 0.000 0.436 88 I N 1.342 121.653 120.570 -0.432 0.000 2.569 88 I HA 0.562 4.897 4.170 0.003 -0.163 0.296 88 I C -0.602 175.292 176.117 -0.372 0.000 1.028 88 I CA -1.598 59.584 61.300 -0.195 0.000 1.082 88 I CB 3.462 41.406 38.000 -0.093 0.000 1.264 88 I HN 0.338 8.251 8.210 -0.501 -0.003 0.429 89 Y N 4.037 124.425 120.300 0.147 0.000 2.373 89 Y HA 0.158 4.788 4.550 0.135 0.000 0.336 89 Y C -2.091 173.999 175.900 0.317 0.000 0.979 89 Y CA -0.989 57.236 58.100 0.209 0.000 1.080 89 Y CB 2.840 41.438 38.460 0.229 0.000 1.190 89 Y HN 0.286 8.779 8.280 0.356 0.000 0.446 90 I N 3.653 124.441 120.570 0.363 0.000 2.525 90 I HA 0.175 4.461 4.170 0.193 0.000 0.301 90 I C -0.963 175.255 176.117 0.168 0.000 0.992 90 I CA -1.714 59.714 61.300 0.214 0.000 1.162 90 I CB 1.922 39.993 38.000 0.119 0.000 1.332 90 I HN -0.002 8.393 8.210 0.308 0.000 0.458 91 H N 7.062 125.955 119.070 -0.295 0.000 2.964 91 H HA 0.042 3.888 4.556 -1.184 0.000 0.328 91 H C 0.315 175.533 175.328 -0.183 0.000 1.030 91 H CA 0.376 55.989 56.048 -0.724 0.000 1.445 91 H CB 1.553 30.786 29.762 -0.882 0.000 1.449 91 H HN -0.300 7.900 8.280 -0.133 0.000 0.581 92 P HA -0.142 4.398 4.420 0.200 0.000 0.223 92 P C -0.224 177.223 177.300 0.244 0.000 1.144 92 P CA 1.424 64.646 63.100 0.203 0.000 0.783 92 P CB 0.409 32.184 31.700 0.125 0.000 0.771 93 R N -3.118 117.578 120.500 0.326 0.000 2.652 93 R HA 0.209 4.579 4.340 0.050 0.000 0.372 93 R C -0.211 176.061 176.300 -0.046 0.000 1.104 93 R CA -1.408 54.726 56.100 0.057 0.000 1.072 93 R CB 0.177 30.479 30.300 0.003 0.000 1.367 93 R HN -0.297 8.457 8.270 0.893 0.052 0.577 94 Y N 3.955 124.217 120.300 -0.063 0.000 2.620 94 Y HA -0.172 4.564 4.550 -0.148 -0.275 0.330 94 Y C -1.003 174.887 175.900 -0.017 0.000 1.186 94 Y CA -0.702 57.370 58.100 -0.047 0.000 1.467 94 Y CB 0.338 38.845 38.460 0.078 0.000 1.262 94 Y HN -0.576 7.783 8.280 0.267 0.082 0.550 95 N N 6.980 125.490 118.700 -0.316 0.000 2.621 95 N HA 0.187 4.565 4.740 -0.602 0.000 0.237 95 N C -1.182 173.964 175.510 -0.606 0.000 0.997 95 N CA -1.918 50.831 53.050 -0.502 0.000 0.918 95 N CB 0.387 38.692 38.487 -0.304 0.000 1.122 95 N HN 0.559 8.798 8.380 -0.069 0.100 0.510 96 W N 3.891 124.749 121.300 -0.737 0.000 2.237 96 W HA 0.193 4.608 4.660 -0.408 0.000 0.420 96 W C -0.654 175.693 176.519 -0.286 0.000 0.635 96 W CA -2.744 54.295 57.345 -0.510 0.000 2.255 96 W CB -2.196 26.978 29.460 -0.477 0.000 1.432 96 W HN 0.443 7.839 8.180 -1.306 0.000 0.643 97 E N 3.389 123.380 120.200 -0.349 0.000 2.160 97 E HA -0.544 3.664 4.350 -0.237 0.000 0.237 97 E C -0.471 175.964 176.600 -0.276 0.000 1.069 97 E CA 3.609 59.849 56.400 -0.266 0.000 0.950 97 E CB 0.044 29.600 29.700 -0.240 0.000 0.832 97 E HN -0.298 8.101 8.360 -0.416 -0.288 0.496 98 N N -4.867 113.673 118.700 -0.267 0.000 2.299 98 N HA -0.006 4.446 4.740 -0.481 0.000 0.246 98 N C -0.536 174.825 175.510 -0.248 0.000 1.254 98 N CA -0.863 51.990 53.050 -0.329 0.000 0.879 98 N CB -0.180 38.163 38.487 -0.239 0.000 1.214 98 N HN -0.173 8.064 8.380 -0.239 0.000 0.510 99 L N -3.369 117.759 121.223 -0.158 0.000 3.660 99 L HA -0.493 4.022 4.340 0.123 -0.102 0.440 99 L C -1.825 175.142 176.870 0.161 0.000 1.262 99 L CA 0.732 55.613 54.840 0.069 0.000 0.837 99 L CB -2.881 39.242 42.059 0.106 0.000 1.689 99 L HN -0.067 8.044 8.230 -0.199 0.000 0.890 100 D N -1.330 119.100 120.400 0.050 0.000 2.304 100 D HA -0.023 4.686 4.640 0.115 0.000 0.250 100 D C 0.018 176.353 176.300 0.059 0.000 1.107 100 D CA 0.126 54.158 54.000 0.054 0.000 0.885 100 D CB 1.552 42.335 40.800 -0.028 0.000 1.192 100 D HN -0.861 7.541 8.370 -0.053 -0.063 0.436 101 R N -1.069 119.452 120.500 0.035 0.000 3.201 101 R HA -0.421 3.883 4.340 -0.061 0.000 0.254 101 R C -1.627 174.707 176.300 0.058 0.000 0.978 101 R CA 0.862 56.916 56.100 -0.077 0.000 0.661 101 R CB -1.330 28.714 30.300 -0.426 0.000 1.170 101 R HN 0.497 8.805 8.270 0.063 0.000 0.430 102 D N -1.242 119.246 120.400 0.147 0.000 2.508 102 D HA 0.032 4.735 4.640 0.106 0.000 0.224 102 D C -1.811 174.518 176.300 0.048 0.000 1.171 102 D CA -0.036 54.051 54.000 0.145 0.000 1.006 102 D CB -0.412 40.550 40.800 0.271 0.000 1.073 102 D HN 0.032 8.494 8.370 0.153 0.000 0.513 103 I N 2.206 122.757 120.570 -0.031 0.000 2.918 103 I HA 0.814 5.240 4.170 0.095 -0.199 0.301 103 I C -3.147 173.010 176.117 0.066 0.000 1.312 103 I CA -1.768 59.571 61.300 0.064 0.000 1.007 103 I CB 4.299 42.381 38.000 0.137 0.000 1.281 103 I HN -0.535 7.588 8.210 -0.113 0.019 0.440 104 A N 3.945 126.898 122.820 0.221 0.000 2.594 104 A HA 0.670 5.379 4.320 0.503 -0.087 0.296 104 A C -2.967 174.853 177.584 0.393 0.000 1.061 104 A CA -0.553 51.682 52.037 0.330 0.000 0.689 104 A CB 3.396 22.487 19.000 0.152 0.000 1.280 104 A HN -0.084 8.208 8.150 0.235 0.000 0.406 105 L N 0.067 121.584 121.223 0.490 0.000 2.330 105 L HA 0.844 5.557 4.340 0.385 -0.143 0.271 105 L C -1.121 176.046 176.870 0.494 0.000 1.013 105 L CA -1.587 53.528 54.840 0.458 0.000 0.816 105 L CB 4.083 46.366 42.059 0.374 0.000 1.287 105 L HN 0.414 9.010 8.230 0.609 0.000 0.435 106 M N -1.094 118.773 119.600 0.445 0.000 2.393 106 M HA 0.642 5.424 4.480 0.236 -0.160 0.299 106 M C -1.837 174.524 176.300 0.102 0.000 1.103 106 M CA -1.034 54.417 55.300 0.252 0.000 0.910 106 M CB 4.234 36.920 32.600 0.142 0.000 1.659 106 M HN 0.809 9.381 8.290 0.469 0.000 0.445 107 K N 3.454 123.767 120.400 -0.145 0.000 2.185 107 K HA 0.721 4.580 4.320 -1.045 -0.167 0.269 107 K C -1.309 175.103 176.600 -0.312 0.000 0.987 107 K CA -1.686 54.231 56.287 -0.617 0.000 0.865 107 K CB 3.030 35.134 32.500 -0.660 0.000 1.090 107 K HN 0.861 9.082 8.250 -0.048 0.000 0.450 108 L N 5.955 126.998 121.223 -0.300 0.000 2.375 108 L HA 0.184 4.590 4.340 -0.098 -0.125 0.271 108 L C 0.209 176.995 176.870 -0.139 0.000 1.107 108 L CA 0.006 54.759 54.840 -0.144 0.000 0.806 108 L CB 0.374 42.385 42.059 -0.081 0.000 1.146 108 L HN 0.492 8.469 8.230 -0.422 0.000 0.447 109 K N 0.847 121.197 120.400 -0.085 0.000 2.001 109 K HA -0.314 3.961 4.320 -0.076 0.000 0.214 109 K C 0.284 176.847 176.600 -0.061 0.000 1.050 109 K CA 2.281 58.528 56.287 -0.067 0.000 0.934 109 K CB 0.528 33.004 32.500 -0.040 0.000 0.718 109 K HN 0.559 8.671 8.250 -0.063 0.099 0.443 110 K N -4.048 116.324 120.400 -0.046 0.000 2.328 110 K HA 0.348 4.642 4.320 -0.042 0.000 0.246 110 K C -3.009 173.571 176.600 -0.035 0.000 0.955 110 K CA -2.709 53.555 56.287 -0.037 0.000 0.817 110 K CB 1.138 33.625 32.500 -0.022 0.000 1.208 110 K HN -0.080 8.147 8.250 -0.038 0.000 0.432 111 P HA -0.012 4.558 4.420 -0.017 -0.160 0.272 111 P C -1.026 176.262 177.300 -0.019 0.000 1.223 111 P CA -0.374 62.709 63.100 -0.028 0.000 0.784 111 P CB 0.468 32.141 31.700 -0.044 0.000 0.923 112 V N 2.218 122.139 119.914 0.011 0.000 2.966 112 V HA 0.161 4.293 4.120 0.021 0.000 0.317 112 V C -1.712 174.352 176.094 -0.051 0.000 1.070 112 V CA -2.540 59.782 62.300 0.036 0.000 1.008 112 V CB 2.305 34.205 31.823 0.128 0.000 1.070 112 V HN -0.085 8.131 8.190 0.043 0.000 0.457 113 A N 4.813 127.620 122.820 -0.022 0.000 2.312 113 A HA 0.165 4.286 4.320 -0.331 0.000 0.328 113 A C -1.116 176.518 177.584 0.083 0.000 1.158 113 A CA -0.683 51.286 52.037 -0.113 0.000 0.821 113 A CB 1.022 19.996 19.000 -0.042 0.000 1.170 113 A HN 0.053 8.224 8.150 0.035 0.000 0.490 114 F N 0.053 120.031 119.950 0.046 0.000 2.368 114 F HA 0.108 4.731 4.527 0.070 -0.053 0.315 114 F C 0.027 175.865 175.800 0.063 0.000 1.145 114 F CA -1.659 56.382 58.000 0.068 0.000 1.095 114 F CB 0.977 40.028 39.000 0.085 0.000 1.286 114 F HN -0.219 7.924 8.300 -0.263 0.000 0.530 115 S N -1.387 114.464 115.700 0.251 0.000 2.800 115 S HA 0.247 4.763 4.470 0.075 0.000 0.293 115 S C -0.958 173.601 174.600 -0.068 0.000 1.209 115 S CA -0.921 57.328 58.200 0.083 0.000 0.884 115 S CB 2.000 65.269 63.200 0.116 0.000 1.244 115 S HN 0.272 8.639 8.310 0.271 0.106 0.540 116 D N -2.167 118.027 120.400 -0.343 0.000 2.312 116 D HA -0.027 4.417 4.640 -0.327 0.000 0.211 116 D C 0.630 176.532 176.300 -0.664 0.000 0.964 116 D CA 2.472 56.138 54.000 -0.556 0.000 0.877 116 D CB 0.110 40.428 40.800 -0.802 0.000 0.924 116 D HN 0.461 8.618 8.370 -0.355 0.000 0.515 117 Y N -3.762 116.528 120.300 -0.016 0.000 2.481 117 Y HA 0.024 4.519 4.550 -0.090 0.000 0.258 117 Y C -0.632 175.255 175.900 -0.021 0.000 1.103 117 Y CA -0.321 57.753 58.100 -0.043 0.000 1.287 117 Y CB 1.309 39.750 38.460 -0.032 0.000 1.108 117 Y HN -0.739 7.227 8.280 -0.424 0.059 0.529 118 I N -1.980 118.666 120.570 0.127 0.000 2.410 118 I HA 0.373 4.813 4.170 0.092 -0.215 0.286 118 I C -1.659 174.509 176.117 0.086 0.000 1.009 118 I CA -1.076 60.302 61.300 0.129 0.000 1.111 118 I CB 1.787 39.912 38.000 0.208 0.000 1.262 118 I HN -0.727 7.433 8.210 0.104 0.112 0.443 119 H N 8.876 127.856 119.070 -0.150 0.000 3.087 119 H HA 0.304 4.385 4.556 -0.792 0.000 0.348 119 H C -3.135 172.081 175.328 -0.186 0.000 1.092 119 H CA -1.633 54.208 56.048 -0.346 0.000 1.285 119 H CB 3.894 33.567 29.762 -0.148 0.000 1.875 119 H HN -0.206 7.993 8.280 0.024 0.096 0.512 120 P HA 0.097 4.669 4.420 0.009 -0.147 0.274 120 P C -1.715 175.591 177.300 0.009 0.000 1.246 120 P CA -0.673 62.320 63.100 -0.179 0.000 0.795 120 P CB 1.728 33.267 31.700 -0.269 0.000 1.006 121 V N -1.124 118.736 119.914 -0.089 0.000 3.096 121 V HA 0.129 3.953 4.120 -0.494 0.000 0.319 121 V C -0.333 175.597 176.094 -0.273 0.000 1.082 121 V CA -1.775 60.264 62.300 -0.436 0.000 1.022 121 V CB 3.069 34.325 31.823 -0.945 0.000 1.103 121 V HN -0.068 8.096 8.190 -0.044 0.000 0.455 122 C N 3.975 123.069 119.300 -0.343 0.000 2.370 122 C HA 0.200 4.586 4.460 -0.125 0.000 0.354 122 C C -0.881 174.110 174.990 0.003 0.000 1.218 122 C CA 0.109 58.993 59.018 -0.222 0.000 2.154 122 C CB 0.241 27.639 27.740 -0.571 0.000 2.391 122 C HN -0.144 7.797 8.230 -0.482 0.000 0.540 123 L N 2.537 123.833 121.223 0.123 0.000 2.343 123 L HA 0.479 4.935 4.340 0.193 0.000 0.275 123 L C -0.862 176.208 176.870 0.334 0.000 1.056 123 L CA -1.901 53.060 54.840 0.200 0.000 0.804 123 L CB 0.558 42.699 42.059 0.138 0.000 1.203 123 L HN 0.391 8.674 8.230 0.088 0.000 0.440 124 P HA 0.118 4.553 4.420 0.025 0.000 0.278 124 P C -2.461 174.914 177.300 0.125 0.000 1.266 124 P CA -0.967 62.202 63.100 0.115 0.000 0.807 124 P CB 1.021 32.732 31.700 0.019 0.000 1.094 125 D N -2.946 117.400 120.400 -0.090 0.000 2.457 125 D HA 0.184 4.952 4.640 0.213 0.000 0.240 125 D C 0.791 176.827 176.300 -0.441 0.000 1.041 125 D CA -1.945 52.028 54.000 -0.045 0.000 0.861 125 D CB 3.125 43.910 40.800 -0.025 0.000 1.394 125 D HN -0.213 7.984 8.370 -0.290 0.000 0.473 126 R N 0.851 121.015 120.500 -0.560 0.000 2.234 126 R HA -0.513 2.696 4.340 -1.885 0.000 0.262 126 R C 1.994 177.977 176.300 -0.528 0.000 1.150 126 R CA 4.366 59.968 56.100 -0.829 0.000 0.981 126 R CB -0.014 30.171 30.300 -0.192 0.000 0.899 126 R HN 0.581 8.820 8.270 -0.052 0.000 0.458 127 E N -4.052 115.957 120.200 -0.318 0.000 2.046 127 E HA -0.142 4.083 4.350 -0.208 0.000 0.190 127 E C 0.414 176.847 176.600 -0.278 0.000 0.982 127 E CA 2.065 58.323 56.400 -0.237 0.000 0.800 127 E CB 0.074 29.682 29.700 -0.154 0.000 0.756 127 E HN -0.370 7.913 8.360 -0.253 -0.074 0.449 128 T N 1.805 116.154 114.554 -0.342 0.000 2.817 128 T HA -0.319 3.840 4.350 -0.317 0.000 0.295 128 T C 0.058 174.536 174.700 -0.370 0.000 0.958 128 T CA 2.425 64.285 62.100 -0.401 0.000 1.157 128 T CB -0.253 68.209 68.868 -0.675 0.000 0.898 128 T HN -0.511 7.810 8.240 -0.341 -0.286 0.536 129 L N 1.141 122.322 121.223 -0.070 0.000 2.260 129 L HA -0.393 4.136 4.340 0.316 0.000 0.472 129 L C -0.411 176.393 176.870 -0.110 0.000 0.712 129 L CA 1.825 56.689 54.840 0.040 0.000 3.149 129 L CB -1.556 40.494 42.059 -0.015 0.000 0.710 129 L HN 0.841 8.985 8.230 -0.143 0.000 0.750 130 L N -0.050 121.032 121.223 -0.236 0.000 2.400 130 L HA -0.115 4.005 4.340 -0.367 0.000 0.262 130 L C -1.121 175.502 176.870 -0.412 0.000 1.309 130 L CA 0.326 54.952 54.840 -0.356 0.000 1.186 130 L CB -2.074 39.747 42.059 -0.396 0.000 1.375 130 L HN -0.028 8.072 8.230 -0.216 0.000 0.433 131 Q N 0.857 120.298 119.800 -0.599 0.000 2.375 131 Q HA 0.242 4.308 4.340 -0.457 0.000 0.271 131 Q C -1.253 174.427 176.000 -0.534 0.000 1.074 131 Q CA -1.920 53.462 55.803 -0.702 0.000 0.808 131 Q CB 4.522 32.539 28.738 -1.201 0.000 1.327 131 Q HN -0.005 7.866 8.270 -0.609 0.033 0.441 132 A N 2.750 125.376 122.820 -0.324 0.000 2.520 132 A HA -0.409 3.950 4.320 -0.165 -0.137 0.245 132 A C 0.605 178.136 177.584 -0.088 0.000 1.072 132 A CA 1.242 53.172 52.037 -0.179 0.000 0.761 132 A CB -0.351 18.569 19.000 -0.135 0.000 1.004 132 A HN 0.502 8.475 8.150 -0.294 0.000 0.499 133 G N 3.420 112.215 108.800 -0.008 0.000 2.232 133 G HA2 -0.354 3.636 3.960 0.049 0.000 0.226 133 G HA3 -0.354 3.675 3.960 0.115 0.000 0.226 133 G C -0.883 174.142 174.900 0.208 0.000 0.996 133 G CA -0.260 44.895 45.100 0.092 0.000 0.626 133 G HN 0.488 8.644 8.290 -0.041 0.109 0.509 134 Y N 2.008 122.278 120.300 -0.051 0.000 2.309 134 Y HA -0.036 4.493 4.550 -0.036 0.000 0.327 134 Y C -0.655 175.230 175.900 -0.024 0.000 1.172 134 Y CA -1.156 56.919 58.100 -0.043 0.000 1.280 134 Y CB 0.666 39.088 38.460 -0.064 0.000 1.234 134 Y HN -0.459 7.852 8.280 0.200 0.089 0.512 135 K N 0.818 121.279 120.400 0.103 0.000 2.095 135 K HA 0.659 5.231 4.320 0.079 -0.204 0.252 135 K C -0.368 176.245 176.600 0.022 0.000 0.977 135 K CA -1.192 55.130 56.287 0.058 0.000 0.900 135 K CB 2.848 35.363 32.500 0.025 0.000 1.060 135 K HN 0.122 8.393 8.250 0.035 0.000 0.449 136 G N -1.633 107.114 108.800 -0.088 0.000 2.733 136 G HA2 0.628 4.509 3.960 -0.288 0.000 0.288 136 G HA3 0.628 3.825 3.960 -1.271 0.000 0.288 136 G C -2.901 171.687 174.900 -0.519 0.000 1.373 136 G CA -1.058 43.719 45.100 -0.538 0.000 0.895 136 G HN 0.184 8.454 8.290 -0.033 0.000 0.479 137 R N -0.738 119.418 120.500 -0.574 0.000 2.686 137 R HA 0.956 5.370 4.340 -0.181 -0.182 0.286 137 R C -2.029 174.107 176.300 -0.274 0.000 0.969 137 R CA -1.470 54.468 56.100 -0.269 0.000 0.898 137 R CB 4.149 34.395 30.300 -0.090 0.000 1.183 137 R HN 0.074 7.931 8.270 -0.688 0.000 0.456 138 V N 5.499 125.358 119.914 -0.091 0.000 2.680 138 V HA 1.028 5.406 4.120 0.047 -0.230 0.309 138 V C -0.944 175.150 176.094 0.001 0.000 1.052 138 V CA -2.081 60.241 62.300 0.036 0.000 0.908 138 V CB 3.488 35.432 31.823 0.201 0.000 1.001 138 V HN 0.466 8.624 8.190 -0.052 0.000 0.431 139 T N -0.030 114.516 114.554 -0.013 0.000 2.896 139 T HA 0.887 5.332 4.350 -0.126 -0.171 0.297 139 T C -1.167 173.435 174.700 -0.163 0.000 1.108 139 T CA -2.801 59.222 62.100 -0.128 0.000 1.004 139 T CB 3.359 72.106 68.868 -0.202 0.000 1.159 139 T HN -0.287 7.974 8.240 0.036 0.000 0.499 140 G N -0.445 108.172 108.800 -0.305 0.000 2.328 140 G HA2 0.203 3.936 3.960 -0.379 0.000 0.295 140 G HA3 0.203 4.300 3.960 -0.057 -0.171 0.295 140 G C -2.480 172.250 174.900 -0.283 0.000 1.413 140 G CA 0.584 45.525 45.100 -0.265 0.000 0.817 140 G HN -0.422 7.651 8.290 -0.363 0.000 0.546 141 W N 0.631 121.953 121.300 0.036 0.000 2.926 141 W HA 0.421 5.082 4.660 0.002 0.000 0.419 141 W C -0.097 176.444 176.519 0.037 0.000 0.993 141 W CA -1.293 56.064 57.345 0.021 0.000 2.025 141 W CB 0.389 29.860 29.460 0.017 0.000 1.152 141 W HN 0.585 8.935 8.180 0.283 0.000 0.659 142 G N 0.912 109.833 108.800 0.201 0.000 2.611 142 G HA2 -0.032 4.023 3.960 0.164 0.000 0.273 142 G HA3 -0.032 4.154 3.960 0.131 -0.147 0.273 142 G C -0.754 174.216 174.900 0.117 0.000 1.305 142 G CA -0.572 44.618 45.100 0.151 0.000 1.010 142 G HN -0.426 8.072 8.290 0.148 -0.119 0.509 143 N N -1.741 117.018 118.700 0.097 0.000 2.374 143 N HA -0.295 4.621 4.740 0.076 -0.131 0.241 143 N C -0.023 175.527 175.510 0.066 0.000 1.262 143 N CA 0.867 53.963 53.050 0.076 0.000 0.880 143 N CB 0.136 38.663 38.487 0.067 0.000 1.105 143 N HN 0.148 8.587 8.380 0.099 0.000 0.438 144 L N -2.061 119.196 121.223 0.056 0.000 2.554 144 L HA 0.142 4.737 4.340 0.048 -0.226 0.225 144 L C 0.486 177.381 176.870 0.042 0.000 1.104 144 L CA 0.520 55.388 54.840 0.047 0.000 0.866 144 L CB 0.792 42.876 42.059 0.041 0.000 1.047 144 L HN 0.557 8.714 8.230 0.055 0.106 0.468 145 K N -3.739 116.686 120.400 0.042 0.000 2.469 145 K HA 0.234 4.576 4.320 0.037 0.000 0.268 145 K C -1.496 175.127 176.600 0.039 0.000 1.027 145 K CA -1.007 55.303 56.287 0.037 0.000 0.893 145 K CB 2.232 34.750 32.500 0.030 0.000 1.460 145 K HN -0.775 7.501 8.250 0.044 0.000 0.449 146 E N -0.311 119.910 120.200 0.036 0.000 2.072 146 E HA -0.168 4.208 4.350 0.043 0.000 0.190 146 E C -0.126 176.494 176.600 0.034 0.000 0.982 146 E CA 2.164 58.586 56.400 0.037 0.000 0.803 146 E CB 0.778 30.498 29.700 0.033 0.000 0.755 146 E HN 0.343 8.722 8.360 0.032 0.000 0.453 151 Q N -0.524 119.306 119.800 0.049 0.000 2.397 151 Q HA 0.295 4.680 4.340 0.076 0.000 0.275 151 Q C -2.139 173.900 176.000 0.065 0.000 1.090 151 Q CA -2.692 53.150 55.803 0.066 0.000 0.809 151 Q CB 2.903 31.679 28.738 0.063 0.000 1.362 151 Q HN -0.210 8.085 8.270 0.043 0.000 0.431 152 P HA 0.348 4.801 4.420 0.054 0.000 0.283 152 P C -0.537 176.813 177.300 0.083 0.000 1.278 152 P CA -1.341 61.806 63.100 0.078 0.000 0.834 152 P CB 1.925 33.676 31.700 0.085 0.000 1.150 153 S N -1.902 113.830 115.700 0.054 0.000 2.492 153 S HA 0.041 4.527 4.470 0.027 0.000 0.218 153 S C -0.174 174.443 174.600 0.028 0.000 1.016 153 S CA 1.202 59.421 58.200 0.031 0.000 0.916 153 S CB 0.605 63.813 63.200 0.013 0.000 0.791 153 S HN 0.446 8.780 8.310 0.040 0.000 0.513 154 V N 0.453 120.380 119.914 0.023 0.000 3.046 154 V HA 0.364 4.592 4.120 -0.094 -0.164 0.316 154 V C -0.946 175.141 176.094 -0.011 0.000 1.104 154 V CA -1.448 60.793 62.300 -0.098 0.000 1.006 154 V CB 3.964 35.638 31.823 -0.250 0.000 1.058 154 V HN -0.801 7.375 8.190 0.029 0.032 0.440 155 L N 2.559 123.683 121.223 -0.164 0.000 2.514 155 L HA -0.088 3.642 4.340 -1.017 0.000 0.280 155 L C -1.336 175.359 176.870 -0.291 0.000 1.223 155 L CA 0.887 55.418 54.840 -0.516 0.000 0.864 155 L CB 0.784 42.541 42.059 -0.503 0.000 1.118 155 L HN -0.014 8.017 8.230 -0.332 0.000 0.494 156 Q N 3.478 123.104 119.800 -0.290 0.000 2.301 156 Q HA 0.862 5.331 4.340 -0.096 -0.186 0.267 156 Q C -1.323 174.596 176.000 -0.135 0.000 1.035 156 Q CA -1.812 53.907 55.803 -0.139 0.000 0.856 156 Q CB 3.327 32.019 28.738 -0.077 0.000 1.337 156 Q HN -0.083 7.933 8.270 -0.423 0.000 0.450 157 V N 1.075 120.944 119.914 -0.076 0.000 2.925 157 V HA 0.851 5.123 4.120 -0.077 -0.198 0.311 157 V C -2.749 173.339 176.094 -0.011 0.000 1.104 157 V CA -2.653 59.610 62.300 -0.062 0.000 0.954 157 V CB 4.245 36.022 31.823 -0.075 0.000 1.022 157 V HN 0.758 8.918 8.190 -0.050 0.000 0.427 158 V N 4.509 124.428 119.914 0.009 0.000 3.048 158 V HA 0.283 4.438 4.120 0.059 0.000 0.303 158 V C -2.998 173.126 176.094 0.051 0.000 1.214 158 V CA -1.515 60.818 62.300 0.056 0.000 0.984 158 V CB 4.385 36.260 31.823 0.087 0.000 1.054 158 V HN -0.141 8.046 8.190 -0.006 0.000 0.430 159 N N 6.412 125.162 118.700 0.083 0.000 2.392 159 N HA 0.659 5.582 4.740 -0.010 -0.189 0.283 159 N C -0.883 174.682 175.510 0.092 0.000 1.003 159 N CA -0.945 52.139 53.050 0.057 0.000 0.892 159 N CB 1.656 40.189 38.487 0.077 0.000 1.193 159 N HN 0.205 8.657 8.380 0.119 0.000 0.487 160 L N 2.417 123.656 121.223 0.027 0.000 2.362 160 L HA 0.546 4.730 4.340 -0.260 0.000 0.271 160 L C -2.729 174.091 176.870 -0.085 0.000 1.002 160 L CA -3.050 51.746 54.840 -0.073 0.000 0.818 160 L CB 2.916 45.023 42.059 0.079 0.000 1.298 160 L HN 0.415 8.641 8.230 -0.007 0.000 0.420 161 P HA 0.255 4.867 4.420 -0.015 -0.201 0.275 161 P C -0.677 176.587 177.300 -0.060 0.000 1.228 161 P CA -0.939 62.083 63.100 -0.130 0.000 0.786 161 P CB 0.665 32.242 31.700 -0.205 0.000 0.927 162 I N 1.688 122.250 120.570 -0.014 0.000 2.575 162 I HA -0.107 4.026 4.170 -0.061 0.000 0.285 162 I C 0.070 176.115 176.117 -0.121 0.000 1.085 162 I CA 0.809 62.064 61.300 -0.075 0.000 1.403 162 I CB 0.877 38.794 38.000 -0.139 0.000 1.409 162 I HN 0.289 8.516 8.210 0.027 0.000 0.557 163 V N 4.765 124.577 119.914 -0.169 0.000 2.850 163 V HA 0.171 4.184 4.120 -0.178 0.000 0.315 163 V C -1.059 174.924 176.094 -0.185 0.000 1.064 163 V CA -1.615 60.549 62.300 -0.227 0.000 0.979 163 V CB 2.905 34.456 31.823 -0.454 0.000 1.039 163 V HN -0.134 7.959 8.190 -0.162 0.000 0.452 164 E N 1.964 122.068 120.200 -0.160 0.000 2.360 164 E HA -0.010 4.278 4.350 -0.105 0.000 0.269 164 E C 0.986 177.528 176.600 -0.096 0.000 1.022 164 E CA 0.124 56.458 56.400 -0.110 0.000 0.887 164 E CB 0.035 29.686 29.700 -0.081 0.000 0.990 164 E HN 0.127 8.388 8.360 -0.164 0.000 0.426 165 R N 5.198 125.667 120.500 -0.052 0.000 2.113 165 R HA -0.315 4.025 4.340 0.000 0.000 0.244 165 R C -0.565 175.737 176.300 0.003 0.000 1.142 165 R CA 5.296 61.392 56.100 -0.006 0.000 0.953 165 R CB -2.376 27.939 30.300 0.024 0.000 0.860 165 R HN 0.544 8.785 8.270 -0.050 0.000 0.438 166 P HA -0.141 4.297 4.420 0.029 0.000 0.217 166 P C 1.337 178.646 177.300 0.015 0.000 1.148 166 P CA 3.201 66.309 63.100 0.013 0.000 0.828 166 P CB -0.648 31.055 31.700 0.005 0.000 0.783 167 V N -1.542 118.356 119.914 -0.026 0.000 2.379 167 V HA -0.447 3.684 4.120 0.019 0.000 0.245 167 V C 1.780 177.857 176.094 -0.028 0.000 1.044 167 V CA 4.452 66.728 62.300 -0.039 0.000 1.036 167 V CB -0.473 31.277 31.823 -0.121 0.000 0.664 167 V HN -0.606 7.528 8.190 -0.049 0.026 0.453 168 c N -0.281 118.269 118.600 -0.083 0.000 2.413 168 c HA -0.352 4.186 4.570 -0.052 0.000 0.277 168 c C 2.821 177.061 174.090 0.251 0.000 1.228 168 c CA 3.515 59.869 56.329 0.041 0.000 1.731 168 c CB -2.089 40.464 42.510 0.073 0.000 2.042 168 c HN -0.504 7.579 8.230 -0.113 0.079 0.468 169 K N -0.087 120.414 120.400 0.169 0.000 2.026 169 K HA -0.294 4.132 4.320 0.177 0.000 0.208 169 K C 2.462 179.147 176.600 0.141 0.000 1.048 169 K CA 3.304 59.682 56.287 0.152 0.000 0.929 169 K CB -0.348 32.210 32.500 0.097 0.000 0.713 169 K HN 0.217 8.533 8.250 0.109 0.000 0.439 170 D N -4.628 115.845 120.400 0.120 0.000 2.371 170 D HA -0.042 4.655 4.640 0.094 0.000 0.234 170 D C 0.517 176.908 176.300 0.152 0.000 1.049 170 D CA 1.474 55.542 54.000 0.113 0.000 0.907 170 D CB -0.732 40.120 40.800 0.086 0.000 0.891 170 D HN -0.106 8.151 8.370 0.100 0.174 0.531 171 S N -4.211 111.621 115.700 0.220 0.000 2.502 171 S HA 0.016 4.614 4.470 0.213 0.000 0.215 171 S C -0.704 174.037 174.600 0.236 0.000 1.009 171 S CA 0.851 59.212 58.200 0.268 0.000 0.908 171 S CB 2.247 65.728 63.200 0.467 0.000 0.801 171 S HN -0.413 7.835 8.310 0.240 0.206 0.505 172 T N 0.330 115.016 114.554 0.219 0.000 2.838 172 T HA 0.204 4.641 4.350 0.145 0.000 0.292 172 T C -1.529 173.225 174.700 0.091 0.000 1.113 172 T CA -1.413 60.786 62.100 0.166 0.000 1.008 172 T CB 1.692 70.697 68.868 0.228 0.000 1.259 172 T HN -0.679 7.690 8.240 0.214 0.000 0.520 173 R N 0.742 121.266 120.500 0.040 0.000 2.362 173 R HA 0.175 4.523 4.340 0.012 0.000 0.227 173 R C -0.039 176.235 176.300 -0.042 0.000 0.905 173 R CA -0.255 55.846 56.100 0.001 0.000 1.067 173 R CB 0.643 30.932 30.300 -0.018 0.000 1.078 173 R HN 0.339 8.632 8.270 0.037 0.000 0.516 174 I N 0.180 120.713 120.570 -0.062 0.000 2.612 174 I HA -0.080 3.995 4.170 -0.159 0.000 0.295 174 I C -0.763 175.304 176.117 -0.084 0.000 1.011 174 I CA -0.923 60.288 61.300 -0.149 0.000 1.326 174 I CB 1.143 38.939 38.000 -0.339 0.000 1.427 174 I HN -0.322 7.810 8.210 -0.018 0.068 0.537 175 R N 4.287 124.729 120.500 -0.096 0.000 2.316 175 R HA -0.083 4.243 4.340 -0.023 0.000 0.314 175 R C -1.068 175.220 176.300 -0.020 0.000 1.069 175 R CA -0.008 56.063 56.100 -0.048 0.000 0.959 175 R CB -0.265 29.998 30.300 -0.061 0.000 0.987 175 R HN 0.137 8.326 8.270 -0.136 0.000 0.446 176 I N 5.774 126.359 120.570 0.025 0.000 2.472 176 I HA 0.056 4.280 4.170 0.089 0.000 0.290 176 I C 0.036 176.195 176.117 0.069 0.000 1.016 176 I CA -2.087 59.257 61.300 0.074 0.000 1.348 176 I CB 0.301 38.371 38.000 0.117 0.000 1.417 176 I HN 0.232 8.460 8.210 0.030 0.000 0.521 177 T N 0.235 114.842 114.554 0.088 0.000 2.841 177 T HA 0.295 4.672 4.350 0.045 0.000 0.276 177 T C 0.161 174.917 174.700 0.094 0.000 1.003 177 T CA -2.570 59.569 62.100 0.064 0.000 0.995 177 T CB 3.093 71.985 68.868 0.040 0.000 1.260 177 T HN -0.300 8.012 8.240 0.120 0.000 0.581 178 D N -0.925 119.518 120.400 0.072 0.000 2.363 178 D HA -0.037 4.677 4.640 0.123 0.000 0.226 178 D C -0.035 176.341 176.300 0.126 0.000 1.020 178 D CA 1.730 55.787 54.000 0.094 0.000 0.892 178 D CB -0.579 40.248 40.800 0.046 0.000 0.900 178 D HN 0.309 8.705 8.370 0.045 0.000 0.531 179 N N -1.670 117.100 118.700 0.118 0.000 2.314 179 N HA 0.054 4.878 4.740 0.140 0.000 0.200 179 N C -1.680 173.977 175.510 0.245 0.000 1.135 179 N CA 0.082 53.223 53.050 0.151 0.000 0.835 179 N CB 0.856 39.389 38.487 0.076 0.000 0.989 179 N HN -0.577 7.783 8.380 0.093 0.076 0.478 180 M N -2.534 117.218 119.600 0.252 0.000 2.658 180 M HA 0.916 5.711 4.480 0.152 -0.225 0.295 180 M C -2.133 174.319 176.300 0.253 0.000 1.248 180 M CA -0.539 54.884 55.300 0.206 0.000 0.843 180 M CB 5.226 37.946 32.600 0.200 0.000 1.749 180 M HN -0.810 7.546 8.290 0.234 0.075 0.464 181 F N -4.297 115.688 119.950 0.058 0.000 2.643 181 F HA 0.634 5.148 4.527 -0.022 0.000 0.314 181 F C -2.915 172.787 175.800 -0.163 0.000 1.096 181 F CA -1.755 56.198 58.000 -0.078 0.000 0.953 181 F CB 2.474 41.325 39.000 -0.249 0.000 1.345 181 F HN -0.230 7.916 8.300 -0.256 0.000 0.468 182 c N -3.140 115.365 118.600 -0.157 0.000 2.779 182 c HA 1.067 5.375 4.570 -0.683 -0.148 0.314 182 c C -1.952 171.984 174.090 -0.256 0.000 1.231 182 c CA -3.855 52.137 56.329 -0.562 0.000 1.652 182 c CB 3.983 45.849 42.510 -1.073 0.000 2.198 182 c HN 0.470 8.689 8.230 -0.017 0.000 0.483 183 A N -0.077 122.638 122.820 -0.174 0.000 2.520 183 A HA 0.709 5.039 4.320 -0.112 -0.077 0.298 183 A C -2.449 175.175 177.584 0.066 0.000 1.051 183 A CA -0.736 51.269 52.037 -0.054 0.000 0.690 183 A CB 3.168 22.147 19.000 -0.035 0.000 1.281 183 A HN 0.575 8.609 8.150 -0.192 0.000 0.402 184 Y N 1.952 122.367 120.300 0.192 0.000 2.301 184 Y HA -0.060 4.708 4.550 0.146 -0.130 0.328 184 Y C 0.433 176.453 175.900 0.199 0.000 1.242 184 Y CA -0.753 57.441 58.100 0.156 0.000 1.323 184 Y CB 1.859 40.375 38.460 0.094 0.000 1.266 184 Y HN 0.280 8.720 8.280 0.267 0.000 0.527 185 K N -1.164 119.441 120.400 0.341 0.000 2.432 185 K HA -0.120 4.404 4.320 0.341 0.000 0.196 185 K C 0.238 176.943 176.600 0.176 0.000 1.038 185 K CA -0.420 56.026 56.287 0.265 0.000 0.986 185 K CB 0.038 32.655 32.500 0.195 0.000 0.782 185 K HN 0.157 8.607 8.250 0.334 0.000 0.485 186 K N -2.140 118.117 120.400 -0.239 0.000 7.154 186 K HA -0.453 3.673 4.320 -0.323 0.000 0.575 186 K C -1.238 175.161 176.600 -0.335 0.000 2.583 186 K CA 1.038 57.033 56.287 -0.487 0.000 2.027 186 K CB -0.225 31.580 32.500 -1.158 0.000 2.075 186 K HN -0.022 8.132 8.250 -0.160 0.000 0.267 187 R N 0.148 120.545 120.500 -0.171 0.000 3.080 187 R HA 0.759 5.204 4.340 0.175 0.000 0.248 187 R C -1.517 174.894 176.300 0.185 0.000 1.324 187 R CA -1.481 54.663 56.100 0.073 0.000 1.036 187 R CB 2.174 32.496 30.300 0.038 0.000 1.360 187 R HN 0.089 8.243 8.270 -0.193 0.000 0.479 188 G N -1.542 107.362 108.800 0.172 0.000 2.348 188 G HA2 -0.160 4.123 3.960 0.117 0.000 0.606 188 G HA3 -0.160 3.931 3.960 0.218 0.000 0.606 188 G C -2.698 172.297 174.900 0.158 0.000 1.466 188 G CA -0.302 44.898 45.100 0.168 0.000 0.950 188 G HN 0.219 8.949 8.290 0.133 -0.360 0.657 189 D N -1.624 118.853 120.400 0.128 0.000 2.926 189 D HA 0.196 4.927 4.640 0.151 0.000 0.272 189 D C -2.491 173.875 176.300 0.110 0.000 1.172 189 D CA -0.134 53.938 54.000 0.121 0.000 0.731 189 D CB 3.100 43.949 40.800 0.083 0.000 1.282 189 D HN -0.306 8.133 8.370 0.114 0.000 0.430 190 A N -0.918 121.969 122.820 0.111 0.000 2.239 190 A HA 0.422 4.888 4.320 0.101 -0.085 0.303 190 A C -1.895 175.735 177.584 0.076 0.000 1.114 190 A CA -1.129 50.968 52.037 0.100 0.000 0.871 190 A CB 2.387 21.447 19.000 0.100 0.000 1.201 190 A HN 0.309 8.525 8.150 0.109 0.000 0.506 191 c N -3.582 115.067 118.600 0.080 0.000 3.276 191 c HA 0.245 4.859 4.570 0.074 0.000 0.370 191 c C -1.239 172.907 174.090 0.094 0.000 1.624 191 c CA -0.991 55.385 56.329 0.079 0.000 1.179 191 c CB 3.180 45.733 42.510 0.071 0.000 1.909 191 c HN -0.052 8.460 8.230 0.088 -0.229 0.434 192 E N 1.742 121.996 120.200 0.091 0.000 2.529 192 E HA -0.304 4.115 4.350 0.116 0.000 0.259 192 E C 0.667 177.335 176.600 0.114 0.000 0.966 192 E CA 2.335 58.796 56.400 0.102 0.000 0.937 192 E CB 0.616 30.366 29.700 0.083 0.000 0.923 192 E HN 0.477 8.884 8.360 0.079 0.000 0.468 193 G N 5.830 114.709 108.800 0.132 0.000 2.232 193 G HA2 -0.346 3.701 3.960 0.145 0.000 0.226 193 G HA3 -0.346 3.702 3.960 0.147 0.000 0.226 193 G C 0.571 175.570 174.900 0.165 0.000 0.996 193 G CA 0.865 46.053 45.100 0.147 0.000 0.626 193 G HN 0.761 9.137 8.290 0.143 0.000 0.509 194 D N 1.226 121.713 120.400 0.145 0.000 2.346 194 D HA 0.085 4.809 4.640 0.140 0.000 0.206 194 D C 0.333 176.718 176.300 0.140 0.000 1.001 194 D CA 0.715 54.797 54.000 0.135 0.000 0.871 194 D CB 0.590 41.457 40.800 0.112 0.000 0.943 194 D HN -0.033 8.328 8.370 0.135 0.090 0.518 195 S N -0.381 115.410 115.700 0.152 0.000 2.542 195 S HA -0.594 3.975 4.470 0.166 0.000 0.287 195 S C 1.040 175.692 174.600 0.087 0.000 1.315 195 S CA 2.936 61.226 58.200 0.151 0.000 1.037 195 S CB 0.316 63.640 63.200 0.207 0.000 0.822 195 S HN -0.424 7.948 8.310 0.163 0.036 0.513 196 G N 2.821 111.657 108.800 0.060 0.000 2.284 196 G HA2 -0.498 3.571 3.960 0.049 0.000 0.261 196 G HA3 -0.498 3.627 3.960 0.043 -0.140 0.261 196 G C 0.003 174.983 174.900 0.134 0.000 0.997 196 G CA 0.373 45.512 45.100 0.066 0.000 0.621 196 G HN 0.335 8.672 8.290 0.077 0.000 0.534 197 G N 0.797 109.689 108.800 0.153 0.000 2.621 197 G HA2 0.318 4.444 3.960 0.173 0.000 0.271 197 G HA3 0.318 4.369 3.960 0.152 0.000 0.271 197 G C -2.785 172.244 174.900 0.214 0.000 1.236 197 G CA -1.877 43.326 45.100 0.172 0.000 0.958 197 G HN -0.387 7.880 8.290 0.144 0.109 0.512 198 P HA 0.410 5.099 4.420 0.255 -0.116 0.293 198 P C -2.112 175.343 177.300 0.257 0.000 1.291 198 P CA -1.317 61.923 63.100 0.233 0.000 0.867 198 P CB 1.951 33.765 31.700 0.191 0.000 1.074 199 F N 3.787 123.819 119.950 0.136 0.000 2.427 199 F HA 0.811 5.585 4.527 0.065 -0.208 0.348 199 F C -2.092 173.767 175.800 0.098 0.000 1.125 199 F CA -2.442 55.599 58.000 0.068 0.000 0.989 199 F CB 3.083 42.033 39.000 -0.084 0.000 1.165 199 F HN 0.044 8.570 8.300 0.378 0.000 0.442 200 V N 3.508 123.299 119.914 -0.204 0.000 3.001 200 V HA 0.940 5.250 4.120 0.133 -0.111 0.314 200 V C -2.280 173.860 176.094 0.077 0.000 1.099 200 V CA -3.001 59.323 62.300 0.041 0.000 0.989 200 V CB 4.084 35.976 31.823 0.114 0.000 1.040 200 V HN 0.734 8.696 8.190 -0.381 0.000 0.434 201 M N 0.031 119.758 119.600 0.210 0.000 2.619 201 M HA 0.412 4.956 4.480 0.106 0.000 0.297 201 M C -1.865 174.422 176.300 -0.021 0.000 1.229 201 M CA -0.803 54.563 55.300 0.110 0.000 0.860 201 M CB 4.897 37.530 32.600 0.055 0.000 1.741 201 M HN 0.683 9.118 8.290 0.242 0.000 0.462 202 K N 0.953 121.107 120.400 -0.411 0.000 2.265 202 K HA 0.418 4.393 4.320 -0.843 -0.160 0.267 202 K C -0.614 175.777 176.600 -0.348 0.000 0.994 202 K CA -1.214 54.586 56.287 -0.812 0.000 0.860 202 K CB 1.333 32.974 32.500 -1.432 0.000 1.099 202 K HN 0.276 8.336 8.250 -0.317 0.000 0.448 203 S N 7.431 123.043 115.700 -0.148 0.000 2.154 203 S HA -0.285 4.138 4.470 -0.078 0.000 0.154 203 S C 0.208 174.735 174.600 -0.121 0.000 1.392 203 S CA 1.538 59.706 58.200 -0.053 0.000 2.418 203 S CB 1.079 64.368 63.200 0.148 0.000 0.325 203 S HN 0.767 8.924 8.310 -0.090 0.100 0.348 204 N N -0.703 117.993 118.700 -0.006 0.000 2.353 204 N HA -0.375 4.360 4.740 -0.008 0.000 0.242 204 N C -0.315 175.180 175.510 -0.026 0.000 1.168 204 N CA 0.862 53.912 53.050 0.000 0.000 0.799 204 N CB -1.383 37.127 38.487 0.038 0.000 1.134 204 N HN 0.508 8.891 8.380 0.005 0.000 0.592 205 N N -6.284 112.377 118.700 -0.065 0.000 2.678 205 N HA -0.501 4.225 4.740 -0.176 -0.092 0.250 205 N C -1.437 173.974 175.510 -0.164 0.000 1.136 205 N CA 1.696 54.672 53.050 -0.123 0.000 0.757 205 N CB -0.747 37.694 38.487 -0.077 0.000 1.135 205 N HN -0.164 8.177 8.380 -0.067 0.000 0.565 206 R N -3.481 116.927 120.500 -0.154 0.000 2.573 206 R HA 0.151 4.428 4.340 -0.106 0.000 0.272 206 R C -1.040 175.055 176.300 -0.341 0.000 1.009 206 R CA -1.205 54.764 56.100 -0.217 0.000 1.059 206 R CB 2.421 32.522 30.300 -0.332 0.000 1.112 206 R HN -0.480 7.686 8.270 -0.080 0.056 0.517 207 W N -1.166 119.973 121.300 -0.268 0.000 2.390 207 W HA 0.532 5.339 4.660 -0.069 -0.189 0.312 207 W C -0.243 175.988 176.519 -0.481 0.000 1.123 207 W CA -0.708 56.490 57.345 -0.246 0.000 1.202 207 W CB 1.598 30.925 29.460 -0.221 0.000 1.251 207 W HN 0.208 8.401 8.180 0.021 0.000 0.511 208 Y N 0.189 120.500 120.300 0.018 0.000 2.524 208 Y HA 0.493 5.171 4.550 -0.094 -0.184 0.344 208 Y C -1.031 174.849 175.900 -0.033 0.000 1.012 208 Y CA -1.765 56.308 58.100 -0.045 0.000 1.068 208 Y CB 4.566 43.014 38.460 -0.021 0.000 1.249 208 Y HN 1.073 9.419 8.280 0.288 0.107 0.468 209 Q N 1.639 121.511 119.800 0.120 0.000 2.431 209 Q HA 0.440 4.997 4.340 0.118 -0.146 0.249 209 Q C -0.440 175.694 176.000 0.222 0.000 1.025 209 Q CA -1.329 54.541 55.803 0.113 0.000 0.835 209 Q CB 1.406 30.162 28.738 0.030 0.000 1.207 209 Q HN 0.396 8.748 8.270 0.137 0.000 0.490 210 M N 4.709 124.479 119.600 0.284 0.000 2.394 210 M HA 0.051 4.666 4.480 0.224 0.000 0.266 210 M C -0.340 176.188 176.300 0.379 0.000 1.098 210 M CA 0.047 55.507 55.300 0.267 0.000 1.149 210 M CB 0.521 33.218 32.600 0.161 0.000 1.369 210 M HN -0.093 8.384 8.290 0.312 0.000 0.450 211 G N -4.415 104.682 108.800 0.495 0.000 2.680 211 G HA2 0.618 5.033 3.960 0.410 0.000 0.290 211 G HA3 0.618 4.788 3.960 0.350 0.000 0.290 211 G C -3.194 171.923 174.900 0.361 0.000 1.355 211 G CA -0.959 44.398 45.100 0.428 0.000 0.903 211 G HN -0.582 8.044 8.290 0.560 0.000 0.474 212 I N -1.767 118.982 120.570 0.299 0.000 2.603 212 I HA 0.559 5.072 4.170 0.301 -0.162 0.300 212 I C -1.093 175.196 176.117 0.286 0.000 1.017 212 I CA -1.732 59.737 61.300 0.281 0.000 1.098 212 I CB 4.282 42.403 38.000 0.202 0.000 1.279 212 I HN -0.372 8.059 8.210 0.226 -0.085 0.437 213 V N 3.717 123.778 119.914 0.244 0.000 2.446 213 V HA -0.152 3.790 4.120 -0.298 0.000 0.276 213 V C -1.157 174.942 176.094 0.007 0.000 1.030 213 V CA 1.667 63.982 62.300 0.024 0.000 1.033 213 V CB -0.844 31.053 31.823 0.123 0.000 0.993 213 V HN 0.271 8.611 8.190 0.250 0.000 0.477 214 S N 7.106 122.716 115.700 -0.149 0.000 2.942 214 S HA 0.232 4.893 4.470 0.319 0.000 0.220 214 S C -0.711 174.022 174.600 0.222 0.000 0.945 214 S CA 1.071 59.347 58.200 0.127 0.000 0.851 214 S CB 2.524 65.777 63.200 0.089 0.000 0.820 214 S HN 0.263 8.261 8.310 -0.519 0.000 0.624 215 W N -2.131 119.142 121.300 -0.045 0.000 3.005 215 W HA 0.293 4.929 4.660 -0.040 0.000 0.343 215 W C -2.192 174.367 176.519 0.067 0.000 1.243 215 W CA -1.179 56.152 57.345 -0.023 0.000 1.186 215 W CB 1.358 30.780 29.460 -0.064 0.000 1.453 215 W HN -0.404 7.500 8.180 -0.461 0.000 0.575 216 G N -0.993 108.081 108.800 0.456 0.000 2.600 216 G HA2 0.261 4.481 3.960 0.434 0.000 0.293 216 G HA3 0.261 4.317 3.960 0.160 0.000 0.293 216 G C -1.545 173.585 174.900 0.383 0.000 1.408 216 G CA -0.668 44.646 45.100 0.358 0.000 0.782 216 G HN -0.284 8.284 8.290 0.464 0.000 0.482 220 c N 1.670 120.296 118.600 0.044 0.000 3.114 220 c HA 0.373 5.122 4.570 0.047 -0.151 0.215 220 c C -1.306 172.804 174.090 0.033 0.000 1.759 220 c CA -1.168 55.187 56.329 0.044 0.000 1.455 220 c CB -1.083 41.456 42.510 0.050 0.000 2.528 220 c HN 0.098 8.635 8.230 0.038 -0.284 0.511 221 R N -1.002 119.486 120.500 -0.020 0.000 2.725 221 R HA 0.168 4.502 4.340 -0.011 0.000 0.254 221 R C -2.279 173.981 176.300 -0.067 0.000 1.076 221 R CA -0.223 55.861 56.100 -0.027 0.000 0.940 221 R CB 2.483 32.774 30.300 -0.016 0.000 1.260 221 R HN -0.170 8.088 8.270 -0.020 0.000 0.466 222 D N 2.264 122.635 120.400 -0.048 0.000 2.382 222 D HA -0.015 4.575 4.640 -0.082 0.000 0.245 222 D C 1.076 177.320 176.300 -0.093 0.000 1.120 222 D CA 1.242 55.204 54.000 -0.064 0.000 0.890 222 D CB 0.182 40.970 40.800 -0.021 0.000 1.201 222 D HN 0.190 8.545 8.370 -0.025 0.000 0.433 223 G N 0.894 109.602 108.800 -0.153 0.000 2.176 223 G HA2 -0.441 3.487 3.960 -0.053 0.000 0.253 223 G HA3 -0.441 3.496 3.960 -0.039 0.000 0.253 223 G C -0.994 173.738 174.900 -0.281 0.000 0.979 223 G CA 0.211 45.235 45.100 -0.127 0.000 0.641 223 G HN 0.388 8.573 8.290 -0.175 0.000 0.530 224 K N -1.186 118.909 120.400 -0.508 0.000 2.400 224 K HA 0.440 4.612 4.320 -0.247 0.000 0.246 224 K C -1.615 174.403 176.600 -0.971 0.000 0.995 224 K CA -1.756 54.251 56.287 -0.466 0.000 0.840 224 K CB 3.188 35.612 32.500 -0.127 0.000 1.293 224 K HN -0.751 7.161 8.250 -0.454 0.066 0.445 225 Y N -2.948 117.352 120.300 0.000 0.000 2.715 225 Y HA 0.076 4.568 4.550 -0.096 0.000 0.331 225 Y C -1.335 174.395 175.900 -0.283 0.000 1.197 225 Y CA -0.752 57.245 58.100 -0.171 0.000 1.079 225 Y CB 3.065 41.316 38.460 -0.349 0.000 1.298 225 Y HN -0.039 8.277 8.280 0.061 0.000 0.477 226 G N -2.171 106.486 108.800 -0.239 0.000 2.400 226 G HA2 0.579 4.474 3.960 -0.313 0.000 0.333 226 G HA3 0.579 4.350 3.960 -0.315 0.000 0.333 226 G C -2.568 171.785 174.900 -0.913 0.000 1.143 226 G CA -1.628 43.219 45.100 -0.423 0.000 0.914 226 G HN -0.068 8.164 8.290 -0.097 0.000 0.480 227 F N 0.735 120.134 119.950 -0.919 0.000 2.508 227 F HA 0.860 5.188 4.527 -0.639 -0.184 0.325 227 F C -1.008 174.122 175.800 -1.117 0.000 1.090 227 F CA -1.520 55.881 58.000 -0.998 0.000 0.945 227 F CB 4.095 42.106 39.000 -1.649 0.000 1.156 227 F HN 0.643 8.487 8.300 -0.761 0.000 0.463 228 Y N -0.407 119.466 120.300 -0.711 0.000 2.512 228 Y HA 0.702 5.169 4.550 -0.345 -0.123 0.348 228 Y C 0.119 175.765 175.900 -0.423 0.000 0.990 228 Y CA -1.754 55.959 58.100 -0.646 0.000 1.033 228 Y CB 3.756 41.537 38.460 -1.133 0.000 1.259 228 Y HN 0.802 8.745 8.280 -0.562 0.000 0.461 229 T N 4.393 118.954 114.554 0.012 0.000 2.930 229 T HA -0.112 4.445 4.350 0.134 -0.127 0.306 229 T C -0.874 173.963 174.700 0.227 0.000 1.045 229 T CA 1.465 63.644 62.100 0.130 0.000 1.134 229 T CB 0.698 69.666 68.868 0.166 0.000 0.961 229 T HN 0.164 8.439 8.240 0.058 0.000 0.545 230 H N 7.134 126.332 119.070 0.213 0.000 3.109 230 H HA 0.041 4.917 4.556 0.534 0.000 0.266 230 H C 0.520 176.001 175.328 0.254 0.000 1.334 230 H CA -0.659 55.588 56.048 0.332 0.000 1.456 230 H CB -0.569 29.358 29.762 0.275 0.000 1.587 230 H HN 0.385 8.787 8.280 0.346 0.085 0.500 231 V N 7.922 128.121 119.914 0.475 0.000 2.282 231 V HA -0.530 3.765 4.120 0.291 0.000 0.249 231 V C 1.845 178.136 176.094 0.329 0.000 1.057 231 V CA 4.543 67.055 62.300 0.354 0.000 1.032 231 V CB -0.297 31.710 31.823 0.307 0.000 0.645 231 V HN 0.060 8.516 8.190 0.442 0.000 0.447 232 F N -0.525 119.624 119.950 0.332 0.000 2.095 232 F HA -0.331 4.275 4.527 0.131 0.000 0.298 232 F C 1.527 177.362 175.800 0.058 0.000 1.104 232 F CA 3.202 61.306 58.000 0.173 0.000 1.232 232 F CB -0.193 38.908 39.000 0.168 0.000 0.987 232 F HN -0.356 8.347 8.300 0.673 0.000 0.475 233 R N -3.313 117.054 120.500 -0.221 0.000 2.249 233 R HA -0.288 3.805 4.340 -0.411 0.000 0.230 233 R C 1.111 177.303 176.300 -0.179 0.000 1.121 233 R CA 2.402 58.308 56.100 -0.323 0.000 0.997 233 R CB -0.189 29.934 30.300 -0.295 0.000 0.867 233 R HN -0.586 7.610 8.270 -0.123 0.000 0.465 234 L N -4.350 116.844 121.223 -0.049 0.000 2.857 234 L HA 0.339 4.730 4.340 0.086 0.000 0.249 234 L C -0.010 176.929 176.870 0.115 0.000 1.172 234 L CA -0.915 53.980 54.840 0.091 0.000 0.980 234 L CB 0.150 42.325 42.059 0.193 0.000 1.299 234 L HN -0.412 7.665 8.230 0.011 0.159 0.535 235 K N 1.630 121.988 120.400 -0.070 0.000 2.152 235 K HA -0.429 3.908 4.320 0.028 0.000 0.206 235 K C 1.363 177.925 176.600 -0.064 0.000 1.048 235 K CA 3.898 60.144 56.287 -0.068 0.000 0.933 235 K CB -0.319 32.068 32.500 -0.189 0.000 0.721 235 K HN -0.095 7.832 8.250 -0.226 0.188 0.447 236 K N -1.462 118.889 120.400 -0.082 0.000 2.057 236 K HA -0.328 3.945 4.320 -0.080 0.000 0.207 236 K C 2.049 178.645 176.600 -0.008 0.000 1.049 236 K CA 3.329 59.585 56.287 -0.051 0.000 0.931 236 K CB -0.619 31.858 32.500 -0.039 0.000 0.714 236 K HN 0.077 8.225 8.250 -0.139 0.018 0.440 237 W N 0.025 121.271 121.300 -0.089 0.000 2.317 237 W HA -0.367 4.221 4.660 -0.119 0.000 0.318 237 W C 1.570 178.015 176.519 -0.122 0.000 1.227 237 W CA 3.433 60.715 57.345 -0.104 0.000 1.269 237 W CB -0.206 29.201 29.460 -0.087 0.000 1.155 237 W HN -0.791 7.522 8.180 0.225 0.002 0.484 238 I N -1.874 118.577 120.570 -0.199 0.000 2.091 238 I HA -0.802 2.880 4.170 -0.814 0.000 0.239 238 I C 2.039 177.845 176.117 -0.519 0.000 1.061 238 I CA 4.219 65.247 61.300 -0.453 0.000 1.317 238 I CB -0.508 37.413 38.000 -0.131 0.000 1.031 238 I HN -0.586 7.714 8.210 0.151 0.000 0.401 239 Q N -1.615 117.994 119.800 -0.319 0.000 2.062 239 Q HA -0.502 3.661 4.340 -0.295 0.000 0.209 239 Q C 2.225 178.019 176.000 -0.343 0.000 0.996 239 Q CA 3.515 59.148 55.803 -0.284 0.000 0.859 239 Q CB -0.383 28.253 28.738 -0.170 0.000 0.920 239 Q HN -0.156 7.986 8.270 -0.212 0.000 0.415 240 K N -0.590 119.608 120.400 -0.337 0.000 2.009 240 K HA -0.328 3.983 4.320 -0.266 -0.150 0.210 240 K C 2.341 178.673 176.600 -0.447 0.000 1.049 240 K CA 3.187 59.274 56.287 -0.334 0.000 0.929 240 K CB 0.064 32.413 32.500 -0.252 0.000 0.714 240 K HN -0.224 7.851 8.250 -0.293 -0.001 0.440 241 V N -2.938 116.595 119.914 -0.636 0.000 2.515 241 V HA -0.242 3.701 4.120 -0.295 0.000 0.250 241 V C 1.472 177.256 176.094 -0.516 0.000 1.058 241 V CA 2.406 64.391 62.300 -0.525 0.000 1.064 241 V CB 0.103 31.434 31.823 -0.820 0.000 0.675 241 V HN -0.419 7.260 8.190 -0.852 0.000 0.461 242 I N 1.248 121.397 120.570 -0.702 0.000 2.110 242 I HA -0.532 3.080 4.170 -0.930 0.000 0.236 242 I C 0.742 176.665 176.117 -0.323 0.000 1.068 242 I CA 4.135 65.008 61.300 -0.712 0.000 1.333 242 I CB -0.153 37.364 38.000 -0.806 0.000 1.054 242 I HN -0.057 7.633 8.210 -0.720 0.088 0.402 243 D N -4.342 115.883 120.400 -0.291 0.000 2.395 243 D HA -0.037 4.527 4.640 -0.125 0.000 0.250 243 D C -0.146 176.017 176.300 -0.229 0.000 1.203 243 D CA 0.668 54.554 54.000 -0.191 0.000 0.872 243 D CB -1.083 39.623 40.800 -0.157 0.000 0.941 243 D HN -0.027 8.145 8.370 -0.331 0.000 0.504 244 Q N -1.994 117.601 119.800 -0.341 0.000 2.532 244 Q HA 0.035 4.134 4.340 -0.402 0.000 0.247 244 Q C 0.351 175.977 176.000 -0.623 0.000 0.872 244 Q CA 0.948 56.414 55.803 -0.563 0.000 0.963 244 Q CB 2.160 30.375 28.738 -0.873 0.000 1.159 244 Q HN -0.653 7.282 8.270 -0.331 0.136 0.598 245 F N -1.811 118.120 119.950 -0.033 0.000 2.654 245 F HA 0.368 4.956 4.527 0.102 0.000 0.303 245 F C -1.127 174.806 175.800 0.222 0.000 1.099 245 F CA -0.481 57.580 58.000 0.103 0.000 1.270 245 F CB 1.183 40.270 39.000 0.145 0.000 1.024 245 F HN -0.251 7.903 8.300 -0.244 0.000 0.548 246 G N 0.000 108.978 108.800 0.297 0.000 5.446 246 G HA2 0.000 nan 3.960 nan 0.000 0.244 246 G HA3 0.000 4.233 3.960 0.455 0.000 0.244 246 G CA 0.000 45.309 45.100 0.349 0.000 0.502 246 G HN 0.000 8.368 8.290 0.130 0.000 0.925