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 1ggr_1_A DATA FIRST_RESID 19 DATA SEQUENCE TIEIIAPLSG EIVNIEDVPD VVFAEKIVGD GIAIKPTGNK MVAPVDGTIG DATA SEQUENCE KIFETNHAFS IESDSGVELF VHFGIDTVEL KGEGFKRIAE EGQRVKVGDT DATA SEQUENCE VIEFDLPLLE EKAKSTLTPV VISNMDEIKE LIKLSGSVTV GETPVIRIKK 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 19 T HA 0.000 4.357 4.350 0.012 0.000 0.228 19 T C 0.000 174.708 174.700 0.014 0.000 1.109 19 T CA 0.000 62.107 62.100 0.012 0.000 1.349 19 T CB 0.000 68.874 68.868 0.011 0.000 0.612 20 I N 7.310 127.890 120.570 0.016 0.000 2.377 20 I HA 0.212 4.393 4.170 0.018 0.000 0.293 20 I C -1.481 174.647 176.117 0.019 0.000 0.987 20 I CA -0.817 60.494 61.300 0.018 0.000 1.185 20 I CB 1.940 39.953 38.000 0.021 0.000 1.341 20 I HN 1.061 9.163 8.210 0.015 0.116 0.455 21 E N 6.891 127.103 120.200 0.020 0.000 2.134 21 E HA 0.412 4.933 4.350 0.019 -0.160 0.278 21 E C -0.844 175.771 176.600 0.025 0.000 0.959 21 E CA -0.967 55.446 56.400 0.021 0.000 0.783 21 E CB 1.502 31.214 29.700 0.019 0.000 1.095 21 E HN 0.365 8.737 8.360 0.020 0.000 0.399 22 I N 5.723 126.308 120.570 0.025 0.000 2.325 22 I HA 0.073 4.265 4.170 0.036 0.000 0.291 22 I C -0.930 175.205 176.117 0.030 0.000 1.019 22 I CA -1.942 59.376 61.300 0.030 0.000 1.302 22 I CB -0.081 37.936 38.000 0.027 0.000 1.401 22 I HN 0.882 9.105 8.210 0.022 0.000 0.485 23 I N 6.294 126.887 120.570 0.038 0.000 2.499 23 I HA 0.049 4.356 4.170 0.032 -0.118 0.296 23 I C -0.194 175.950 176.117 0.045 0.000 0.992 23 I CA -3.015 58.309 61.300 0.039 0.000 1.297 23 I CB 0.013 38.037 38.000 0.040 0.000 1.410 23 I HN -0.046 8.190 8.210 0.044 0.000 0.507 24 A N 5.803 128.648 122.820 0.041 0.000 2.545 24 A HA 0.074 4.416 4.320 0.037 0.000 0.253 24 A C -0.847 176.780 177.584 0.072 0.000 1.074 24 A CA -1.042 51.023 52.037 0.047 0.000 0.760 24 A CB -0.578 18.448 19.000 0.043 0.000 1.005 24 A HN 0.403 8.465 8.150 0.036 0.110 0.506 25 P HA 0.029 4.619 4.420 0.146 -0.082 0.231 25 P C -1.912 175.488 177.300 0.168 0.000 1.168 25 P CA 1.069 64.251 63.100 0.136 0.000 0.779 25 P CB 0.520 32.303 31.700 0.139 0.000 0.844 26 L N -7.794 113.517 121.223 0.146 0.000 2.479 26 L HA 0.515 4.979 4.340 0.207 0.000 0.255 26 L C -0.925 176.026 176.870 0.136 0.000 1.026 26 L CA -2.052 52.907 54.840 0.198 0.000 0.842 26 L CB 2.462 44.717 42.059 0.326 0.000 1.444 26 L HN -0.792 7.463 8.230 0.101 0.036 0.409 27 S N 0.084 115.875 115.700 0.151 0.000 2.584 27 S HA 0.144 4.790 4.470 0.074 -0.132 0.273 27 S C -0.307 174.348 174.600 0.093 0.000 1.311 27 S CA 0.941 59.202 58.200 0.101 0.000 1.034 27 S CB 1.200 64.453 63.200 0.089 0.000 0.939 27 S HN 0.350 8.781 8.310 0.201 0.000 0.513 28 G N 1.778 110.611 108.800 0.055 0.000 2.368 28 G HA2 -0.021 3.963 3.960 0.040 0.000 0.269 28 G HA3 -0.021 4.135 3.960 0.028 -0.179 0.269 28 G C -3.241 171.667 174.900 0.014 0.000 1.291 28 G CA 0.399 45.520 45.100 0.035 0.000 0.903 28 G HN 0.101 8.418 8.290 0.046 0.000 0.483 29 E N 0.209 120.407 120.200 -0.003 0.000 2.187 29 E HA 0.660 5.160 4.350 -0.003 -0.152 0.268 29 E C -0.584 176.003 176.600 -0.022 0.000 0.896 29 E CA -2.138 54.256 56.400 -0.010 0.000 0.766 29 E CB 3.886 33.580 29.700 -0.011 0.000 1.142 29 E HN -0.274 8.080 8.360 -0.010 0.000 0.408 30 I N 5.410 125.969 120.570 -0.018 0.000 2.634 30 I HA 0.257 4.577 4.170 -0.034 -0.170 0.284 30 I C -0.238 175.861 176.117 -0.030 0.000 1.124 30 I CA 1.107 62.392 61.300 -0.025 0.000 1.417 30 I CB 0.675 38.665 38.000 -0.016 0.000 1.396 30 I HN 0.764 8.849 8.210 -0.011 0.118 0.571 31 V N 5.171 125.060 119.914 -0.040 0.000 3.040 31 V HA 0.291 4.392 4.120 -0.033 0.000 0.312 31 V C -1.601 174.471 176.094 -0.037 0.000 1.115 31 V CA -2.331 59.944 62.300 -0.042 0.000 0.998 31 V CB 4.489 36.276 31.823 -0.059 0.000 1.042 31 V HN 0.675 8.747 8.190 -0.047 0.090 0.433 32 N N 2.724 121.406 118.700 -0.029 0.000 2.513 32 N HA 0.007 4.737 4.740 -0.016 0.000 0.268 32 N C 0.822 176.318 175.510 -0.022 0.000 1.180 32 N CA 1.075 54.113 53.050 -0.020 0.000 0.948 32 N CB 0.465 38.945 38.487 -0.013 0.000 1.083 32 N HN 0.534 8.897 8.380 -0.028 0.000 0.455 33 I N 3.103 123.667 120.570 -0.011 0.000 2.614 33 I HA -0.423 3.735 4.170 -0.021 0.000 0.258 33 I C -0.051 176.073 176.117 0.011 0.000 1.189 33 I CA 2.860 64.160 61.300 0.001 0.000 1.462 33 I CB 0.146 38.162 38.000 0.028 0.000 1.092 33 I HN 0.795 9.002 8.210 -0.006 0.000 0.442 34 E N -3.520 116.684 120.200 0.007 0.000 2.418 34 E HA -0.224 4.138 4.350 0.020 0.000 0.197 34 E C -0.261 176.340 176.600 0.001 0.000 1.026 34 E CA 1.436 57.841 56.400 0.009 0.000 0.862 34 E CB -1.451 28.253 29.700 0.006 0.000 0.799 34 E HN 0.282 8.615 8.360 0.002 0.029 0.518 35 D N -0.788 119.605 120.400 -0.011 0.000 2.342 35 D HA 0.105 4.737 4.640 -0.013 0.000 0.221 35 D C -0.158 176.123 176.300 -0.031 0.000 1.101 35 D CA -0.185 53.803 54.000 -0.019 0.000 0.837 35 D CB 0.122 40.908 40.800 -0.024 0.000 0.938 35 D HN -0.295 7.882 8.370 -0.015 0.184 0.508 36 V N 2.479 122.375 119.914 -0.030 0.000 2.498 36 V HA 0.237 4.309 4.120 -0.079 0.000 0.279 36 V C -1.189 174.891 176.094 -0.023 0.000 1.048 36 V CA -2.296 59.972 62.300 -0.054 0.000 0.967 36 V CB 0.915 32.687 31.823 -0.085 0.000 0.988 36 V HN -0.778 7.323 8.190 -0.015 0.080 0.473 37 P HA 0.058 4.476 4.420 -0.004 0.000 0.249 37 P C -1.937 175.371 177.300 0.013 0.000 1.686 37 P CA -0.097 62.996 63.100 -0.011 0.000 0.873 37 P CB -1.586 30.101 31.700 -0.022 0.000 1.828 38 D N 0.192 120.619 120.400 0.045 0.000 2.764 38 D HA 0.149 4.832 4.640 0.071 0.000 0.227 38 D C 0.389 176.753 176.300 0.106 0.000 1.347 38 D CA -0.880 53.180 54.000 0.100 0.000 0.953 38 D CB 2.222 43.143 40.800 0.201 0.000 1.476 38 D HN -0.067 8.217 8.370 0.042 0.111 0.585 39 V N 3.340 123.288 119.914 0.057 0.000 2.407 39 V HA -0.349 3.791 4.120 0.034 0.000 0.248 39 V C 1.137 177.238 176.094 0.013 0.000 1.055 39 V CA 3.129 65.447 62.300 0.031 0.000 1.049 39 V CB -0.010 31.819 31.823 0.009 0.000 0.662 39 V HN 0.386 8.604 8.190 0.046 0.000 0.455 40 V N -3.497 116.408 119.914 -0.015 0.000 2.490 40 V HA -0.430 3.621 4.120 -0.115 0.000 0.250 40 V C 1.068 177.045 176.094 -0.196 0.000 1.061 40 V CA 3.637 65.853 62.300 -0.139 0.000 1.064 40 V CB -0.419 31.262 31.823 -0.236 0.000 0.670 40 V HN -0.606 7.796 8.190 0.010 -0.206 0.461 41 F N -0.032 119.889 119.950 -0.049 0.000 2.219 41 F HA -0.121 4.383 4.527 -0.038 0.000 0.294 41 F C 2.598 178.376 175.800 -0.037 0.000 1.086 41 F CA 3.350 61.322 58.000 -0.047 0.000 1.330 41 F CB -0.385 38.574 39.000 -0.069 0.000 1.047 41 F HN -0.949 7.478 8.300 0.222 0.006 0.495 42 A N 0.084 123.004 122.820 0.166 0.000 1.933 42 A HA -0.180 4.401 4.320 0.078 -0.214 0.218 42 A C 0.704 178.314 177.584 0.043 0.000 1.175 42 A CA 2.549 54.634 52.037 0.081 0.000 0.628 42 A CB -0.391 18.641 19.000 0.053 0.000 0.814 42 A HN 0.369 8.633 8.150 0.190 0.000 0.444 43 E N -6.043 114.171 120.200 0.023 0.000 2.465 43 E HA -0.086 4.266 4.350 0.004 0.000 0.191 43 E C -1.011 175.581 176.600 -0.014 0.000 1.053 43 E CA -0.822 55.578 56.400 -0.001 0.000 0.869 43 E CB 0.262 29.955 29.700 -0.012 0.000 0.977 43 E HN -0.168 8.086 8.360 0.025 0.122 0.483 44 K N -4.358 116.038 120.400 -0.007 0.000 3.035 44 K HA -0.395 4.033 4.320 -0.009 -0.114 0.262 44 K C 0.911 177.475 176.600 -0.060 0.000 1.024 44 K CA 1.169 57.445 56.287 -0.018 0.000 0.748 44 K CB -2.708 29.794 32.500 0.003 0.000 1.247 44 K HN -0.058 7.962 8.250 0.020 0.243 0.482 45 I N -2.105 118.405 120.570 -0.101 0.000 2.394 45 I HA -0.264 3.858 4.170 -0.080 0.000 0.251 45 I C 0.880 176.914 176.117 -0.139 0.000 1.136 45 I CA 1.935 63.167 61.300 -0.113 0.000 1.425 45 I CB -0.914 37.004 38.000 -0.138 0.000 1.079 45 I HN -0.081 8.044 8.210 -0.113 0.018 0.425 46 V N -4.824 114.972 119.914 -0.196 0.000 3.541 46 V HA 0.084 4.086 4.120 -0.198 0.000 0.267 46 V C -0.288 175.749 176.094 -0.094 0.000 1.213 46 V CA -0.162 62.009 62.300 -0.214 0.000 1.149 46 V CB -0.352 31.202 31.823 -0.448 0.000 0.822 46 V HN -0.462 7.556 8.190 -0.230 0.034 0.462 47 G N -1.969 106.801 108.800 -0.050 0.000 2.347 47 G HA2 -0.204 3.748 3.960 -0.013 0.000 0.341 47 G HA3 -0.204 3.953 3.960 0.015 -0.189 0.341 47 G C -3.095 171.818 174.900 0.022 0.000 1.287 47 G CA -0.689 44.409 45.100 -0.004 0.000 0.984 47 G HN -0.755 7.309 8.290 -0.064 0.188 0.526 48 D N -0.478 119.940 120.400 0.030 0.000 2.350 48 D HA 0.459 5.125 4.640 0.042 0.000 0.238 48 D C -0.646 175.679 176.300 0.042 0.000 0.989 48 D CA -2.375 51.647 54.000 0.035 0.000 0.921 48 D CB 3.373 44.186 40.800 0.020 0.000 1.297 48 D HN -0.515 7.871 8.370 0.027 0.000 0.490 49 G N -1.305 107.518 108.800 0.039 0.000 2.552 49 G HA2 0.310 4.283 3.960 0.021 0.000 0.137 49 G HA3 0.310 4.518 3.960 0.033 -0.228 0.137 49 G C -2.876 172.033 174.900 0.015 0.000 1.135 49 G CA 0.333 45.449 45.100 0.028 0.000 1.047 49 G HN -0.202 8.111 8.290 0.038 0.000 0.501 50 I N -5.327 115.243 120.570 -0.000 0.000 3.343 50 I HA 0.537 4.699 4.170 -0.013 0.000 0.315 50 I C -2.814 173.274 176.117 -0.049 0.000 1.153 50 I CA -2.866 58.422 61.300 -0.019 0.000 0.952 50 I CB 3.568 41.555 38.000 -0.020 0.000 1.287 50 I HN 0.179 8.388 8.210 -0.002 0.000 0.472 51 A N -2.305 120.474 122.820 -0.069 0.000 2.384 51 A HA 0.842 5.262 4.320 -0.149 -0.190 0.312 51 A C -1.883 175.637 177.584 -0.108 0.000 1.113 51 A CA -2.530 49.436 52.037 -0.118 0.000 0.779 51 A CB 3.331 22.251 19.000 -0.133 0.000 1.307 51 A HN 0.073 8.190 8.150 -0.054 0.000 0.436 52 I N -0.409 120.076 120.570 -0.142 0.000 2.499 52 I HA 0.468 4.804 4.170 -0.080 -0.213 0.288 52 I C -0.892 175.134 176.117 -0.151 0.000 1.048 52 I CA -1.094 60.138 61.300 -0.114 0.000 1.062 52 I CB 4.579 42.529 38.000 -0.083 0.000 1.238 52 I HN -0.157 7.832 8.210 -0.194 0.104 0.426 53 K N 7.499 127.836 120.400 -0.104 0.000 2.273 53 K HA 0.425 4.649 4.320 -0.161 0.000 0.287 53 K C -2.296 174.269 176.600 -0.058 0.000 1.089 53 K CA -3.249 52.976 56.287 -0.104 0.000 0.909 53 K CB 0.760 33.220 32.500 -0.067 0.000 1.123 53 K HN 0.172 8.378 8.250 -0.074 0.000 0.473 54 P HA 0.583 5.275 4.420 0.079 -0.225 0.274 54 P C -0.435 176.939 177.300 0.124 0.000 1.231 54 P CA -0.554 62.581 63.100 0.058 0.000 0.790 54 P CB 0.801 32.557 31.700 0.092 0.000 0.951 55 T N -3.728 110.927 114.554 0.169 0.000 3.130 55 T HA 0.181 4.607 4.350 0.127 0.000 0.288 55 T C -0.010 174.785 174.700 0.159 0.000 0.936 55 T CA -0.950 61.233 62.100 0.138 0.000 0.897 55 T CB 1.490 70.407 68.868 0.081 0.000 1.178 55 T HN 0.012 8.369 8.240 0.195 0.000 0.543 56 G N 2.863 111.807 108.800 0.241 0.000 3.019 56 G HA2 0.363 4.360 3.960 0.061 0.000 0.152 56 G HA3 0.363 4.396 3.960 0.122 0.000 0.152 56 G C -2.302 172.600 174.900 0.003 0.000 1.320 56 G CA -1.455 43.724 45.100 0.132 0.000 1.013 56 G HN -0.347 8.150 8.290 0.346 0.000 0.593 57 N N -4.277 114.184 118.700 -0.400 0.000 2.142 57 N HA 0.043 3.820 4.740 -1.606 0.000 0.233 57 N C -1.745 172.907 175.510 -1.430 0.000 1.335 57 N CA -0.188 52.217 53.050 -1.075 0.000 0.837 57 N CB 1.592 39.775 38.487 -0.508 0.000 1.238 57 N HN 0.040 8.271 8.380 -0.248 0.000 0.501 58 K N -2.468 117.386 120.400 -0.910 0.000 2.575 58 K HA 0.409 4.576 4.320 -0.464 -0.126 0.279 58 K C -2.891 173.869 176.600 0.266 0.000 0.969 58 K CA -0.833 55.244 56.287 -0.351 0.000 0.868 58 K CB 3.053 35.429 32.500 -0.205 0.000 1.457 58 K HN -0.762 7.222 8.250 -0.442 0.000 0.426 59 M N 2.555 122.358 119.600 0.338 0.000 2.167 59 M HA 0.691 5.604 4.480 0.375 -0.208 0.333 59 M C -1.913 174.499 176.300 0.187 0.000 1.030 59 M CA -1.039 54.477 55.300 0.361 0.000 0.963 59 M CB 3.538 36.416 32.600 0.463 0.000 1.589 59 M HN 0.649 9.081 8.290 0.237 0.000 0.431 60 V N 0.099 120.114 119.914 0.169 0.000 3.177 60 V HA 1.058 5.315 4.120 0.011 -0.131 0.319 60 V C -1.732 174.445 176.094 0.138 0.000 1.125 60 V CA -4.172 58.179 62.300 0.085 0.000 1.029 60 V CB 3.183 35.044 31.823 0.064 0.000 1.119 60 V HN 0.720 8.922 8.190 0.201 0.109 0.452 61 A N -0.664 122.197 122.820 0.067 0.000 2.492 61 A HA 0.259 4.701 4.320 0.204 0.000 0.254 61 A C -1.256 176.410 177.584 0.136 0.000 1.091 61 A CA -1.593 50.514 52.037 0.116 0.000 0.768 61 A CB -0.889 18.138 19.000 0.046 0.000 1.028 61 A HN 0.184 8.240 8.150 0.015 0.102 0.498 62 P HA 0.104 4.639 4.420 0.096 -0.058 0.255 62 P C -2.101 175.249 177.300 0.083 0.000 1.248 62 P CA 0.539 63.706 63.100 0.111 0.000 0.807 62 P CB 0.023 31.781 31.700 0.097 0.000 1.150 63 V N -9.630 110.337 119.914 0.089 0.000 3.242 63 V HA 0.192 4.345 4.120 0.054 0.000 0.298 63 V C -2.440 173.691 176.094 0.061 0.000 1.352 63 V CA -3.364 58.977 62.300 0.067 0.000 1.052 63 V CB 3.543 35.406 31.823 0.066 0.000 1.101 63 V HN -1.135 7.049 8.190 0.109 0.072 0.446 64 D N 0.938 121.365 120.400 0.046 0.000 2.312 64 D HA 0.369 5.231 4.640 0.036 -0.200 0.252 64 D C 0.547 176.873 176.300 0.044 0.000 1.150 64 D CA 0.098 54.121 54.000 0.038 0.000 0.870 64 D CB 0.364 41.181 40.800 0.029 0.000 1.153 64 D HN -0.015 8.381 8.370 0.042 0.000 0.457 65 G N 2.115 110.941 108.800 0.044 0.000 2.356 65 G HA2 0.371 4.590 3.960 0.042 0.000 0.281 65 G HA3 0.371 4.582 3.960 0.063 -0.213 0.281 65 G C -2.695 172.233 174.900 0.048 0.000 1.246 65 G CA 0.802 45.932 45.100 0.050 0.000 0.889 65 G HN 0.425 8.738 8.290 0.038 0.000 0.486 66 T N 2.257 116.846 114.554 0.058 0.000 2.824 66 T HA 0.729 5.264 4.350 0.036 -0.163 0.282 66 T C -0.476 174.268 174.700 0.074 0.000 0.993 66 T CA -0.672 61.458 62.100 0.051 0.000 0.967 66 T CB 2.443 71.338 68.868 0.044 0.000 0.960 66 T HN 0.276 8.556 8.240 0.067 0.000 0.441 67 I N 4.946 125.549 120.570 0.056 0.000 2.692 67 I HA -0.171 4.186 4.170 0.147 -0.099 0.284 67 I C 0.721 176.901 176.117 0.104 0.000 1.159 67 I CA -1.226 60.126 61.300 0.086 0.000 1.423 67 I CB -1.345 36.663 38.000 0.013 0.000 1.380 67 I HN 0.913 9.027 8.210 0.028 0.113 0.580 68 G N 6.568 115.464 108.800 0.160 0.000 2.729 68 G HA2 0.124 4.141 3.960 0.095 0.000 0.211 68 G HA3 0.124 4.174 3.960 0.150 0.000 0.211 68 G C -1.426 173.556 174.900 0.137 0.000 1.182 68 G CA 0.468 45.649 45.100 0.136 0.000 0.851 68 G HN 0.967 9.281 8.290 0.232 0.115 0.607 69 K N 0.137 120.663 120.400 0.209 0.000 2.501 69 K HA 0.237 4.783 4.320 0.135 -0.145 0.252 69 K C -2.079 174.710 176.600 0.316 0.000 0.934 69 K CA -1.147 55.259 56.287 0.200 0.000 0.797 69 K CB 3.073 35.655 32.500 0.136 0.000 1.270 69 K HN -0.804 7.615 8.250 0.282 0.000 0.431 70 I N 4.744 125.453 120.570 0.232 0.000 2.406 70 I HA 0.306 4.868 4.170 0.378 -0.166 0.290 70 I C -0.447 175.824 176.117 0.257 0.000 0.999 70 I CA -1.287 60.172 61.300 0.264 0.000 1.124 70 I CB 1.823 39.905 38.000 0.136 0.000 1.289 70 I HN 0.467 9.148 8.210 0.141 -0.386 0.441 71 F N 8.088 128.049 119.950 0.018 0.000 2.553 71 F HA -0.143 4.413 4.527 0.048 0.000 0.356 71 F C 1.458 177.272 175.800 0.023 0.000 1.142 71 F CA 0.331 58.333 58.000 0.002 0.000 1.322 71 F CB 0.554 39.473 39.000 -0.135 0.000 1.126 71 F HN 0.437 9.084 8.300 0.579 0.000 0.599 72 E N 0.635 120.905 120.200 0.116 0.000 2.401 72 E HA -0.265 4.130 4.350 0.075 0.000 0.199 72 E C 0.297 176.985 176.600 0.147 0.000 1.023 72 E CA 2.152 58.608 56.400 0.093 0.000 0.859 72 E CB -0.312 29.414 29.700 0.043 0.000 0.780 72 E HN 0.455 8.818 8.360 0.004 0.000 0.523 73 T N -9.364 105.331 114.554 0.235 0.000 3.122 73 T HA 0.070 4.528 4.350 0.181 0.000 0.250 73 T C -0.354 174.444 174.700 0.163 0.000 1.067 73 T CA -0.968 61.275 62.100 0.238 0.000 0.966 73 T CB -0.017 69.029 68.868 0.297 0.000 1.002 73 T HN -0.532 7.835 8.240 0.326 0.068 0.542 74 N N 0.292 119.065 118.700 0.120 0.000 2.727 74 N HA -0.439 4.389 4.740 0.044 -0.061 0.249 74 N C -1.717 173.645 175.510 -0.246 0.000 1.048 74 N CA 1.145 54.209 53.050 0.022 0.000 0.714 74 N CB -1.659 36.891 38.487 0.105 0.000 0.959 74 N HN 0.214 8.465 8.380 0.166 0.229 0.544 75 H N -9.385 109.380 119.070 -0.508 0.000 3.233 75 H HA 0.107 3.860 4.556 -1.338 0.000 0.263 75 H C -2.413 172.517 175.328 -0.663 0.000 1.168 75 H CA -1.200 54.221 56.048 -1.045 0.000 1.159 75 H CB 1.553 30.443 29.762 -1.453 0.000 1.593 75 H HN -0.105 7.974 8.280 -0.325 0.006 0.580 76 A N -2.091 120.177 122.820 -0.921 0.000 2.594 76 A HA 0.814 4.828 4.320 -0.739 -0.138 0.295 76 A C -2.807 174.631 177.584 -0.244 0.000 1.071 76 A CA -0.948 50.569 52.037 -0.866 0.000 0.685 76 A CB 3.605 21.680 19.000 -1.541 0.000 1.285 76 A HN -0.638 7.110 8.150 -0.670 0.000 0.405 77 F N -3.804 115.922 119.950 -0.374 0.000 2.711 77 F HA 1.091 5.979 4.527 0.260 -0.205 0.313 77 F C -2.640 173.238 175.800 0.130 0.000 1.141 77 F CA -1.984 56.024 58.000 0.013 0.000 0.941 77 F CB 3.230 42.230 39.000 0.001 0.000 1.349 77 F HN 0.782 8.489 8.300 -0.989 0.000 0.464 78 S N -0.323 115.706 115.700 0.547 0.000 2.482 78 S HA 0.766 5.657 4.470 0.427 -0.165 0.303 78 S C -1.783 173.080 174.600 0.439 0.000 1.091 78 S CA -0.842 57.633 58.200 0.458 0.000 1.057 78 S CB 2.881 66.318 63.200 0.394 0.000 1.031 78 S HN 0.332 9.014 8.310 0.619 0.000 0.485 79 I N 2.956 123.719 120.570 0.321 0.000 2.894 79 I HA 0.693 5.172 4.170 0.240 -0.165 0.302 79 I C -3.029 173.190 176.117 0.169 0.000 1.188 79 I CA -1.918 59.543 61.300 0.268 0.000 1.014 79 I CB 4.682 42.884 38.000 0.337 0.000 1.242 79 I HN 0.303 8.660 8.210 0.245 0.000 0.430 80 E N 6.619 126.895 120.200 0.127 0.000 2.176 80 E HA 0.755 5.343 4.350 0.089 -0.185 0.267 80 E C -0.618 176.028 176.600 0.077 0.000 0.893 80 E CA -2.621 53.833 56.400 0.090 0.000 0.761 80 E CB 3.691 33.434 29.700 0.072 0.000 1.133 80 E HN 0.029 8.463 8.360 0.124 0.000 0.409 81 S N 6.909 122.649 115.700 0.067 0.000 2.645 81 S HA 0.327 4.980 4.470 0.063 -0.145 0.266 81 S C 1.659 176.285 174.600 0.044 0.000 1.258 81 S CA -0.772 57.462 58.200 0.057 0.000 0.990 81 S CB 1.395 64.626 63.200 0.051 0.000 0.967 81 S HN 0.726 8.964 8.310 0.065 0.110 0.556 82 D N 2.061 122.483 120.400 0.038 0.000 2.178 82 D HA -0.081 4.577 4.640 0.030 0.000 0.202 82 D C 1.071 177.387 176.300 0.027 0.000 0.974 82 D CA 2.587 56.605 54.000 0.030 0.000 0.841 82 D CB -0.356 40.460 40.800 0.026 0.000 0.953 82 D HN 0.629 9.023 8.370 0.039 0.000 0.478 83 S N -2.867 112.850 115.700 0.028 0.000 2.603 83 S HA -0.058 4.425 4.470 0.021 0.000 0.229 83 S C 0.949 175.564 174.600 0.025 0.000 0.972 83 S CA 0.337 58.552 58.200 0.025 0.000 0.935 83 S CB -0.224 62.991 63.200 0.025 0.000 0.769 83 S HN -0.153 8.154 8.310 0.031 0.022 0.536 84 G N -0.452 108.365 108.800 0.028 0.000 2.148 84 G HA2 -0.413 3.565 3.960 0.029 0.000 0.254 84 G HA3 -0.413 3.561 3.960 0.023 0.000 0.254 84 G C -0.964 173.954 174.900 0.031 0.000 0.981 84 G CA 0.448 45.565 45.100 0.028 0.000 0.670 84 G HN -0.482 7.595 8.290 0.030 0.231 0.528 85 V N 1.403 121.339 119.914 0.036 0.000 2.465 85 V HA 0.047 4.369 4.120 0.034 -0.182 0.279 85 V C -0.621 175.503 176.094 0.051 0.000 1.045 85 V CA -1.374 60.949 62.300 0.039 0.000 0.938 85 V CB 0.387 32.233 31.823 0.038 0.000 0.986 85 V HN 0.052 8.227 8.190 0.037 0.038 0.467 86 E N 7.689 127.920 120.200 0.051 0.000 2.146 86 E HA 0.387 4.933 4.350 0.080 -0.149 0.282 86 E C -1.087 175.561 176.600 0.080 0.000 0.989 86 E CA -0.545 55.896 56.400 0.068 0.000 0.799 86 E CB 1.430 31.162 29.700 0.055 0.000 1.088 86 E HN -0.202 8.377 8.360 0.042 -0.193 0.397 87 L N 2.628 123.911 121.223 0.101 0.000 2.319 87 L HA 1.016 5.585 4.340 0.088 -0.177 0.267 87 L C -1.242 175.720 176.870 0.154 0.000 1.011 87 L CA -2.104 52.792 54.840 0.094 0.000 0.818 87 L CB 3.398 45.486 42.059 0.047 0.000 1.316 87 L HN 0.691 8.989 8.230 0.113 0.000 0.432 88 F N 2.880 122.776 119.950 -0.091 0.000 2.671 88 F HA 0.568 5.143 4.527 -0.221 -0.181 0.332 88 F C -2.147 173.524 175.800 -0.214 0.000 1.189 88 F CA -1.325 56.589 58.000 -0.144 0.000 0.988 88 F CB 3.354 42.333 39.000 -0.034 0.000 1.258 88 F HN 0.530 8.895 8.300 0.108 0.000 0.471 89 V N 9.469 128.720 119.914 -1.104 0.000 2.350 89 V HA 0.417 4.352 4.120 -0.615 -0.184 0.276 89 V C -2.085 173.339 176.094 -1.117 0.000 1.028 89 V CA -1.146 60.560 62.300 -0.989 0.000 0.860 89 V CB 1.058 32.233 31.823 -1.081 0.000 0.990 89 V HN 0.680 8.097 8.190 -1.288 0.000 0.453 90 H N 9.584 128.148 119.070 -0.844 0.000 2.762 90 H HA 0.348 4.445 4.556 -0.766 0.000 0.310 90 H C -1.919 173.190 175.328 -0.365 0.000 1.004 90 H CA -2.239 53.407 56.048 -0.670 0.000 1.267 90 H CB 2.223 31.701 29.762 -0.472 0.000 1.437 90 H HN -0.024 7.968 8.280 -0.479 0.000 0.498 91 F N 8.643 128.277 119.950 -0.527 0.000 2.571 91 F HA -0.286 4.090 4.527 -0.251 0.000 0.384 91 F C -0.490 175.221 175.800 -0.149 0.000 1.058 91 F CA 1.248 59.070 58.000 -0.297 0.000 1.200 91 F CB 0.783 39.647 39.000 -0.227 0.000 1.077 91 F HN -0.134 7.937 8.300 -0.381 0.000 0.558 92 G N 7.421 115.888 108.800 -0.554 0.000 2.804 92 G HA2 -0.373 3.453 3.960 -0.407 0.000 0.230 92 G HA3 -0.373 3.601 3.960 -0.004 -0.016 0.230 92 G C -1.954 172.936 174.900 -0.017 0.000 1.386 92 G CA -0.472 44.482 45.100 -0.243 0.000 0.875 92 G HN -0.079 7.619 8.290 -0.987 0.000 0.557 93 I N 0.886 121.448 120.570 -0.014 0.000 2.433 93 I HA 0.176 4.332 4.170 -0.022 0.000 0.292 93 I C -0.289 175.867 176.117 0.066 0.000 1.001 93 I CA -2.263 59.032 61.300 -0.007 0.000 1.119 93 I CB 0.508 38.466 38.000 -0.071 0.000 1.289 93 I HN 0.219 8.318 8.210 -0.024 0.097 0.438 94 D N 0.924 121.383 120.400 0.098 0.000 2.882 94 D HA -0.337 4.371 4.640 0.115 0.000 0.229 94 D C 0.569 176.902 176.300 0.056 0.000 1.167 94 D CA 1.988 56.042 54.000 0.090 0.000 0.759 94 D CB -1.054 39.782 40.800 0.060 0.000 1.088 94 D HN 0.845 9.270 8.370 0.092 0.000 0.425 95 T N -4.824 109.753 114.554 0.039 0.000 2.977 95 T HA -0.320 4.043 4.350 0.022 0.000 0.271 95 T C 1.600 176.111 174.700 -0.315 0.000 1.105 95 T CA 2.719 64.765 62.100 -0.089 0.000 1.116 95 T CB -0.379 68.473 68.868 -0.027 0.000 0.878 95 T HN 0.278 8.577 8.240 0.161 0.037 0.509 96 V N 2.739 122.420 119.914 -0.388 0.000 2.469 96 V HA -0.398 3.496 4.120 -0.377 0.000 0.251 96 V C 0.935 177.015 176.094 -0.023 0.000 1.064 96 V CA 2.732 64.906 62.300 -0.209 0.000 1.066 96 V CB -0.458 31.432 31.823 0.111 0.000 0.667 96 V HN -0.010 8.006 8.190 -0.235 0.033 0.461 97 E N 0.031 120.235 120.200 0.006 0.000 2.267 97 E HA -0.296 4.082 4.350 0.048 0.000 0.197 97 E C 1.476 178.102 176.600 0.043 0.000 0.998 97 E CA 2.462 58.884 56.400 0.037 0.000 0.830 97 E CB -0.551 29.173 29.700 0.040 0.000 0.751 97 E HN -0.512 7.825 8.360 -0.000 0.023 0.491 98 L N -2.832 118.420 121.223 0.048 0.000 2.610 98 L HA -0.080 4.296 4.340 0.060 0.000 0.232 98 L C -0.414 176.511 176.870 0.092 0.000 1.149 98 L CA -0.233 54.653 54.840 0.076 0.000 0.872 98 L CB -0.314 41.817 42.059 0.120 0.000 0.992 98 L HN -0.299 7.790 8.230 0.026 0.157 0.447 99 K N -1.102 119.351 120.400 0.088 0.000 3.156 99 K HA -0.373 4.010 4.320 0.106 0.000 0.266 99 K C -0.188 176.492 176.600 0.133 0.000 0.966 99 K CA 0.935 57.282 56.287 0.100 0.000 0.719 99 K CB -2.629 29.917 32.500 0.077 0.000 1.333 99 K HN -0.023 8.081 8.250 0.067 0.186 0.468 100 G N -5.299 103.620 108.800 0.198 0.000 2.217 100 G HA2 -0.511 3.908 3.960 0.338 0.000 0.246 100 G HA3 -0.511 3.564 3.960 0.192 0.000 0.246 100 G C -0.372 174.699 174.900 0.286 0.000 0.990 100 G CA -0.200 45.061 45.100 0.269 0.000 0.627 100 G HN 0.211 8.621 8.290 0.200 0.000 0.522 101 E N 3.601 123.908 120.200 0.179 0.000 2.415 101 E HA -0.249 4.126 4.350 0.041 0.000 0.260 101 E C 0.203 176.749 176.600 -0.091 0.000 1.016 101 E CA 1.702 58.137 56.400 0.057 0.000 0.924 101 E CB -0.048 29.669 29.700 0.027 0.000 0.961 101 E HN -0.644 7.732 8.360 0.162 0.082 0.459 102 G N 2.478 111.169 108.800 -0.183 0.000 2.194 102 G HA2 -0.301 3.496 3.960 -0.272 0.000 0.236 102 G HA3 -0.301 3.299 3.960 -0.600 0.000 0.236 102 G C -0.832 173.698 174.900 -0.617 0.000 0.987 102 G CA 0.005 44.846 45.100 -0.432 0.000 0.635 102 G HN 0.269 8.509 8.290 -0.082 0.000 0.520 103 F N 0.262 120.207 119.950 -0.008 0.000 2.538 103 F HA 0.766 5.489 4.527 0.016 -0.187 0.325 103 F C -0.384 175.424 175.800 0.012 0.000 1.066 103 F CA -1.601 56.403 58.000 0.006 0.000 0.946 103 F CB 3.643 42.655 39.000 0.019 0.000 1.199 103 F HN -0.681 7.541 8.300 -0.005 0.075 0.473 104 K N -0.268 120.255 120.400 0.206 0.000 2.637 104 K HA 0.350 4.736 4.320 0.110 0.000 0.248 104 K C -1.341 175.314 176.600 0.092 0.000 0.971 104 K CA -1.173 55.179 56.287 0.109 0.000 0.858 104 K CB 2.402 34.927 32.500 0.042 0.000 1.170 104 K HN 0.553 8.950 8.250 0.245 0.000 0.443 105 R N 7.676 128.222 120.500 0.076 0.000 2.421 105 R HA -0.199 4.163 4.340 0.037 0.000 0.305 105 R C -0.654 175.653 176.300 0.011 0.000 1.039 105 R CA 1.273 57.397 56.100 0.040 0.000 1.003 105 R CB -0.109 30.213 30.300 0.037 0.000 0.959 105 R HN 0.588 8.908 8.270 0.084 0.000 0.427 106 I N 6.602 127.164 120.570 -0.015 0.000 3.445 106 I HA 0.127 4.288 4.170 -0.015 0.000 0.288 106 I C 0.026 176.118 176.117 -0.041 0.000 1.198 106 I CA -0.142 61.142 61.300 -0.026 0.000 1.417 106 I CB 0.752 38.731 38.000 -0.034 0.000 1.205 106 I HN 1.105 9.197 8.210 -0.026 0.102 0.448 107 A N -0.366 122.413 122.820 -0.068 0.000 2.247 107 A HA 0.145 4.504 4.320 -0.056 -0.072 0.313 107 A C -1.438 176.115 177.584 -0.051 0.000 1.109 107 A CA -0.973 51.019 52.037 -0.074 0.000 0.890 107 A CB 2.112 21.035 19.000 -0.128 0.000 1.239 107 A HN -0.402 7.697 8.150 -0.086 0.000 0.506 108 E N -1.349 118.826 120.200 -0.042 0.000 2.244 108 E HA 0.263 4.605 4.350 -0.012 0.000 0.266 108 E C -0.528 176.065 176.600 -0.012 0.000 0.914 108 E CA -1.862 54.527 56.400 -0.019 0.000 0.794 108 E CB 2.504 32.198 29.700 -0.010 0.000 1.210 108 E HN 0.019 8.627 8.360 -0.047 -0.276 0.414 109 E N 2.064 122.268 120.200 0.007 0.000 2.414 109 E HA -0.449 3.919 4.350 0.030 0.000 0.263 109 E C 0.557 177.168 176.600 0.018 0.000 1.000 109 E CA 1.768 58.183 56.400 0.024 0.000 0.914 109 E CB -0.256 29.466 29.700 0.036 0.000 0.948 109 E HN 0.473 8.839 8.360 0.010 0.000 0.444 110 G N 4.493 113.308 108.800 0.025 0.000 2.199 110 G HA2 -0.540 3.496 3.960 0.028 0.000 0.254 110 G HA3 -0.540 3.430 3.960 0.017 0.000 0.254 110 G C -0.526 174.381 174.900 0.012 0.000 0.982 110 G CA -0.286 44.827 45.100 0.021 0.000 0.632 110 G HN 0.382 8.590 8.290 0.037 0.104 0.529 111 Q N 0.563 120.364 119.800 0.002 0.000 2.337 111 Q HA -0.138 4.199 4.340 -0.004 0.000 0.270 111 Q C -0.259 175.740 176.000 -0.001 0.000 1.002 111 Q CA 0.246 56.045 55.803 -0.007 0.000 0.888 111 Q CB 1.120 29.842 28.738 -0.026 0.000 1.222 111 Q HN -0.403 7.783 8.270 -0.000 0.083 0.400 112 R N 3.818 124.318 120.500 0.000 0.000 2.308 112 R HA 0.301 4.797 4.340 0.013 -0.147 0.305 112 R C -0.280 176.020 176.300 -0.001 0.000 1.053 112 R CA 0.370 56.474 56.100 0.006 0.000 0.957 112 R CB 0.799 31.104 30.300 0.008 0.000 1.022 112 R HN 0.223 8.492 8.270 -0.002 0.000 0.461 113 V N 0.485 120.402 119.914 0.005 0.000 3.130 113 V HA 0.580 4.792 4.120 -0.007 -0.096 0.310 113 V C -2.027 174.074 176.094 0.011 0.000 1.158 113 V CA -2.352 59.947 62.300 -0.001 0.000 1.029 113 V CB 4.065 35.880 31.823 -0.014 0.000 1.057 113 V HN 0.989 9.188 8.190 0.015 0.000 0.436 114 K N 0.496 120.900 120.400 0.008 0.000 2.221 114 K HA 0.584 5.058 4.320 0.020 -0.143 0.243 114 K C 0.001 176.613 176.600 0.020 0.000 0.968 114 K CA -1.914 54.382 56.287 0.015 0.000 0.846 114 K CB 2.563 35.069 32.500 0.011 0.000 1.141 114 K HN 0.338 8.982 8.250 0.000 -0.394 0.434 115 V N 1.112 121.043 119.914 0.027 0.000 2.752 115 V HA -0.660 3.642 4.120 0.045 -0.154 0.306 115 V C 1.784 177.894 176.094 0.027 0.000 1.099 115 V CA 2.281 64.602 62.300 0.034 0.000 1.240 115 V CB -0.804 31.038 31.823 0.033 0.000 0.887 115 V HN 0.826 9.628 8.190 0.027 -0.597 0.499 116 G N 6.953 115.773 108.800 0.033 0.000 2.225 116 G HA2 -0.462 3.519 3.960 0.035 0.000 0.254 116 G HA3 -0.462 3.510 3.960 0.020 0.000 0.254 116 G C -0.366 174.540 174.900 0.011 0.000 0.988 116 G CA -0.407 44.709 45.100 0.026 0.000 0.625 116 G HN 0.545 8.863 8.290 0.046 0.000 0.527 117 D N 2.813 123.213 120.400 0.001 0.000 2.455 117 D HA 0.087 4.716 4.640 -0.018 0.000 0.241 117 D C -0.255 176.023 176.300 -0.036 0.000 1.138 117 D CA 1.390 55.378 54.000 -0.020 0.000 0.877 117 D CB 0.459 41.243 40.800 -0.027 0.000 1.187 117 D HN -0.172 8.123 8.370 0.007 0.080 0.451 118 T N 4.616 119.146 114.554 -0.041 0.000 2.851 118 T HA -0.094 4.235 4.350 -0.034 0.000 0.298 118 T C -0.177 174.467 174.700 -0.095 0.000 0.977 118 T CA 1.584 63.654 62.100 -0.050 0.000 1.126 118 T CB 0.602 69.445 68.868 -0.042 0.000 0.916 118 T HN 0.206 8.425 8.240 -0.035 0.000 0.529 119 V N 6.864 126.698 119.914 -0.132 0.000 2.806 119 V HA 0.157 4.137 4.120 -0.233 0.000 0.239 119 V C -1.379 174.640 176.094 -0.124 0.000 1.113 119 V CA 1.326 63.480 62.300 -0.242 0.000 1.137 119 V CB 1.605 33.058 31.823 -0.617 0.000 0.865 119 V HN 0.996 9.136 8.190 -0.083 0.000 0.482 120 I N -3.673 116.883 120.570 -0.023 0.000 2.752 120 I HA 0.435 4.805 4.170 0.043 -0.175 0.295 120 I C -2.436 173.749 176.117 0.113 0.000 1.219 120 I CA -1.011 60.332 61.300 0.073 0.000 1.030 120 I CB 4.942 43.033 38.000 0.152 0.000 1.259 120 I HN -0.384 7.826 8.210 -0.000 0.000 0.423 121 E N 3.148 123.390 120.200 0.070 0.000 2.207 121 E HA 0.588 4.942 4.350 -0.163 -0.102 0.270 121 E C -1.011 175.601 176.600 0.020 0.000 0.927 121 E CA -1.946 54.417 56.400 -0.062 0.000 0.799 121 E CB 2.819 32.437 29.700 -0.137 0.000 1.172 121 E HN 0.183 8.586 8.360 0.071 0.000 0.404 122 F N -1.887 117.987 119.950 -0.126 0.000 2.620 122 F HA 1.082 5.640 4.527 -0.360 -0.247 0.320 122 F C -0.922 174.702 175.800 -0.293 0.000 1.069 122 F CA -3.028 54.781 58.000 -0.319 0.000 0.953 122 F CB 3.275 41.949 39.000 -0.543 0.000 1.322 122 F HN 0.141 7.905 8.300 -0.893 0.000 0.479 123 D N 1.784 122.105 120.400 -0.132 0.000 2.467 123 D HA 0.235 4.811 4.640 -0.108 0.000 0.220 123 D C -0.155 176.142 176.300 -0.005 0.000 1.103 123 D CA -1.507 52.431 54.000 -0.104 0.000 0.886 123 D CB 0.799 41.509 40.800 -0.150 0.000 1.025 123 D HN 0.191 8.290 8.370 -0.297 0.093 0.514 124 L N 6.861 128.158 121.223 0.124 0.000 1.989 124 L HA -0.111 4.361 4.340 0.220 0.000 0.211 124 L C -1.308 175.607 176.870 0.076 0.000 1.071 124 L CA 4.541 59.490 54.840 0.181 0.000 0.749 124 L CB -2.122 40.082 42.059 0.242 0.000 0.890 124 L HN 0.231 8.511 8.230 0.084 0.000 0.431 125 P HA -0.238 4.201 4.420 0.031 0.000 0.215 125 P C 1.859 179.159 177.300 0.001 0.000 1.153 125 P CA 2.750 65.862 63.100 0.020 0.000 0.853 125 P CB -0.528 31.175 31.700 0.005 0.000 0.788 126 L N -1.683 119.524 121.223 -0.026 0.000 1.989 126 L HA -0.295 4.027 4.340 -0.030 0.000 0.211 126 L C 1.661 178.506 176.870 -0.042 0.000 1.071 126 L CA 3.191 58.004 54.840 -0.046 0.000 0.749 126 L CB -0.584 41.427 42.059 -0.081 0.000 0.890 126 L HN -0.299 8.227 8.230 -0.033 -0.316 0.431 127 L N -2.431 118.757 121.223 -0.058 0.000 2.141 127 L HA -0.432 3.890 4.340 -0.031 0.000 0.209 127 L C 2.700 179.599 176.870 0.048 0.000 1.094 127 L CA 3.184 58.012 54.840 -0.020 0.000 0.763 127 L CB -0.806 41.231 42.059 -0.036 0.000 0.908 127 L HN -0.179 8.004 8.230 -0.078 0.000 0.437 128 E N -1.124 119.106 120.200 0.050 0.000 2.106 128 E HA -0.333 4.052 4.350 0.059 0.000 0.192 128 E C 1.351 177.968 176.600 0.028 0.000 0.984 128 E CA 2.989 59.419 56.400 0.049 0.000 0.806 128 E CB -0.083 29.645 29.700 0.047 0.000 0.750 128 E HN 0.320 8.490 8.360 0.042 0.215 0.458 129 E N -2.011 118.199 120.200 0.017 0.000 2.076 129 E HA -0.161 4.196 4.350 0.011 0.000 0.190 129 E C 1.429 178.036 176.600 0.012 0.000 0.979 129 E CA 2.206 58.612 56.400 0.010 0.000 0.807 129 E CB 0.331 30.033 29.700 0.003 0.000 0.761 129 E HN -0.432 7.842 8.360 0.013 0.094 0.454 130 K N -4.468 115.939 120.400 0.011 0.000 2.284 130 K HA 0.010 4.339 4.320 0.015 0.000 0.198 130 K C -0.034 176.585 176.600 0.031 0.000 1.048 130 K CA 0.352 56.648 56.287 0.016 0.000 0.987 130 K CB 1.067 33.572 32.500 0.008 0.000 0.800 130 K HN -0.110 7.965 8.250 0.006 0.178 0.486 131 A N 0.013 122.861 122.820 0.045 0.000 2.388 131 A HA -0.012 4.346 4.320 0.063 0.000 0.257 131 A C 0.169 177.777 177.584 0.040 0.000 1.095 131 A CA -0.355 51.721 52.037 0.064 0.000 0.791 131 A CB 0.942 20.014 19.000 0.119 0.000 1.029 131 A HN -0.073 7.976 8.150 0.044 0.128 0.489 132 K N 2.116 122.537 120.400 0.035 0.000 2.103 132 K HA -0.200 4.129 4.320 0.015 0.000 0.207 132 K C 0.271 176.872 176.600 0.001 0.000 1.048 132 K CA 1.550 57.848 56.287 0.017 0.000 0.930 132 K CB 0.267 32.777 32.500 0.017 0.000 0.716 132 K HN 0.589 8.866 8.250 0.044 0.000 0.444 133 S N -5.103 110.593 115.700 -0.005 0.000 2.542 133 S HA 0.107 4.556 4.470 -0.036 0.000 0.276 133 S C -0.925 173.627 174.600 -0.079 0.000 1.148 133 S CA -0.779 57.395 58.200 -0.044 0.000 0.886 133 S CB 0.474 63.633 63.200 -0.069 0.000 1.109 133 S HN -0.679 7.626 8.310 0.013 0.013 0.458 134 T N 3.337 117.812 114.554 -0.131 0.000 3.086 134 T HA 0.005 4.153 4.350 -0.336 0.000 0.250 134 T C -0.201 174.174 174.700 -0.542 0.000 1.074 134 T CA -0.174 61.744 62.100 -0.303 0.000 0.988 134 T CB -0.098 68.697 68.868 -0.121 0.000 0.988 134 T HN 0.374 8.553 8.240 -0.102 0.000 0.530 135 L N 3.080 124.095 121.223 -0.347 0.000 2.540 135 L HA -0.256 4.022 4.340 -0.314 -0.127 0.276 135 L C -0.661 175.932 176.870 -0.461 0.000 1.212 135 L CA 1.155 55.792 54.840 -0.340 0.000 0.893 135 L CB -0.175 41.744 42.059 -0.233 0.000 1.138 135 L HN -0.211 7.809 8.230 -0.238 0.067 0.491 136 T N 6.429 120.706 114.554 -0.462 0.000 2.963 136 T HA 0.594 4.818 4.350 -0.475 -0.159 0.343 136 T C -1.875 172.620 174.700 -0.340 0.000 1.146 136 T CA -2.371 59.450 62.100 -0.465 0.000 1.016 136 T CB 0.514 69.056 68.868 -0.545 0.000 1.046 136 T HN -0.115 7.896 8.240 -0.382 0.000 0.496 137 P HA -0.006 4.425 4.420 -0.211 -0.138 0.271 137 P C -1.687 175.500 177.300 -0.187 0.000 1.216 137 P CA -0.468 62.460 63.100 -0.287 0.000 0.776 137 P CB 0.641 32.086 31.700 -0.425 0.000 0.881 138 V N 1.365 121.217 119.914 -0.102 0.000 2.357 138 V HA 0.636 4.855 4.120 -0.119 -0.170 0.281 138 V C -2.399 173.694 176.094 -0.001 0.000 1.015 138 V CA -2.569 59.683 62.300 -0.080 0.000 0.827 138 V CB 1.693 33.464 31.823 -0.086 0.000 1.018 138 V HN 1.042 9.069 8.190 -0.079 0.116 0.432 139 V N 2.291 122.238 119.914 0.055 0.000 2.960 139 V HA 0.739 5.018 4.120 0.063 -0.121 0.315 139 V C -2.050 174.098 176.094 0.090 0.000 1.087 139 V CA -3.899 58.459 62.300 0.096 0.000 0.982 139 V CB 3.809 35.729 31.823 0.162 0.000 1.039 139 V HN 0.107 8.327 8.190 0.050 0.000 0.437 140 I N 1.800 122.410 120.570 0.066 0.000 2.331 140 I HA 0.423 4.787 4.170 0.062 -0.157 0.292 140 I C 0.082 176.228 176.117 0.048 0.000 0.998 140 I CA -1.582 59.750 61.300 0.054 0.000 1.267 140 I CB 1.126 39.147 38.000 0.036 0.000 1.386 140 I HN 0.721 8.842 8.210 0.058 0.124 0.476 141 S N 7.294 123.023 115.700 0.048 0.000 2.556 141 S HA 0.163 4.637 4.470 0.007 0.000 0.216 141 S C 0.665 175.267 174.600 0.005 0.000 0.970 141 S CA 0.721 58.933 58.200 0.020 0.000 0.912 141 S CB 1.130 64.335 63.200 0.009 0.000 0.790 141 S HN 0.621 8.967 8.310 0.060 0.000 0.504 142 N N 0.955 119.663 118.700 0.015 0.000 2.276 142 N HA 0.156 4.900 4.740 0.006 0.000 0.212 142 N C 0.296 175.810 175.510 0.008 0.000 1.127 142 N CA -0.688 52.368 53.050 0.011 0.000 0.834 142 N CB 0.334 38.833 38.487 0.020 0.000 1.014 142 N HN -0.469 7.860 8.380 0.025 0.066 0.491 143 M N -0.807 118.797 119.600 0.006 0.000 2.152 143 M HA -0.421 4.064 4.480 0.008 0.000 0.251 143 M C 1.732 178.034 176.300 0.002 0.000 1.080 143 M CA 3.124 58.427 55.300 0.004 0.000 1.079 143 M CB -1.112 31.489 32.600 0.001 0.000 1.317 143 M HN -0.164 8.053 8.290 0.005 0.076 0.404 144 D N -3.095 117.305 120.400 -0.001 0.000 2.351 144 D HA -0.196 4.443 4.640 -0.001 0.000 0.216 144 D C 1.069 177.370 176.300 0.002 0.000 0.968 144 D CA 2.176 56.176 54.000 -0.001 0.000 0.899 144 D CB -0.799 39.999 40.800 -0.004 0.000 0.907 144 D HN 0.335 8.692 8.370 -0.003 0.011 0.514 145 E N -3.584 116.619 120.200 0.004 0.000 2.501 145 E HA 0.101 4.454 4.350 0.005 0.000 0.200 145 E C -0.394 176.211 176.600 0.008 0.000 1.016 145 E CA -0.978 55.425 56.400 0.006 0.000 0.921 145 E CB 0.635 30.340 29.700 0.008 0.000 1.034 145 E HN 0.308 8.491 8.360 0.005 0.180 0.468 146 I N -4.762 115.813 120.570 0.008 0.000 2.569 146 I HA 0.269 4.445 4.170 0.010 0.000 0.296 146 I C -1.460 174.661 176.117 0.007 0.000 1.028 146 I CA -1.536 59.770 61.300 0.009 0.000 1.082 146 I CB 2.041 40.048 38.000 0.012 0.000 1.264 146 I HN -0.563 7.592 8.210 0.007 0.059 0.429 147 K N 3.841 124.246 120.400 0.008 0.000 2.007 147 K HA -0.107 4.216 4.320 0.005 0.000 0.206 147 K C 0.103 176.707 176.600 0.006 0.000 1.047 147 K CA 1.157 57.448 56.287 0.006 0.000 0.937 147 K CB 0.730 33.234 32.500 0.006 0.000 0.718 147 K HN 0.246 8.501 8.250 0.009 0.000 0.438 148 E N -4.214 115.991 120.200 0.008 0.000 2.366 148 E HA 0.200 4.554 4.350 0.007 0.000 0.278 148 E C -2.587 174.018 176.600 0.009 0.000 0.923 148 E CA -0.415 55.990 56.400 0.007 0.000 0.761 148 E CB 3.203 32.907 29.700 0.006 0.000 1.231 148 E HN -0.696 7.669 8.360 0.008 0.000 0.443 149 L N 4.081 125.309 121.223 0.009 0.000 2.316 149 L HA 0.411 4.894 4.340 0.011 -0.137 0.280 149 L C -0.963 175.912 176.870 0.008 0.000 1.006 149 L CA -0.640 54.206 54.840 0.010 0.000 0.836 149 L CB 1.740 43.805 42.059 0.011 0.000 1.221 149 L HN 0.453 8.687 8.230 0.008 0.000 0.418 150 I N 7.193 127.768 120.570 0.008 0.000 2.328 150 I HA 0.197 4.370 4.170 0.006 0.000 0.287 150 I C -1.309 174.813 176.117 0.007 0.000 1.012 150 I CA -0.906 60.398 61.300 0.007 0.000 1.195 150 I CB 0.903 38.907 38.000 0.007 0.000 1.350 150 I HN 0.841 9.056 8.210 0.009 0.000 0.464 151 K N 7.605 128.009 120.400 0.005 0.000 2.297 151 K HA 0.118 4.441 4.320 0.005 0.000 0.286 151 K C -0.300 176.301 176.600 0.003 0.000 1.053 151 K CA -0.104 56.185 56.287 0.004 0.000 0.940 151 K CB 0.424 32.925 32.500 0.003 0.000 1.019 151 K HN 0.323 8.576 8.250 0.005 0.000 0.475 152 L N 4.965 126.190 121.223 0.003 0.000 2.472 152 L HA 0.224 4.566 4.340 0.002 0.000 0.256 152 L C -0.109 176.761 176.870 -0.000 0.000 1.111 152 L CA -0.554 54.287 54.840 0.002 0.000 0.800 152 L CB 0.907 42.969 42.059 0.005 0.000 1.286 152 L HN -0.132 8.100 8.230 0.003 0.000 0.479 153 S N -0.323 115.377 115.700 0.000 0.000 2.632 153 S HA 0.301 4.768 4.470 -0.004 0.000 0.289 153 S C -0.858 173.742 174.600 -0.001 0.000 1.115 153 S CA -0.989 57.210 58.200 -0.002 0.000 0.889 153 S CB 1.806 65.005 63.200 -0.001 0.000 1.116 153 S HN -0.012 8.299 8.310 0.002 0.000 0.486 154 G N 2.467 111.266 108.800 -0.002 0.000 2.472 154 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.205 154 G HA3 -0.180 3.781 3.960 0.002 0.000 0.205 154 G C -1.898 173.003 174.900 0.001 0.000 1.270 154 G CA -0.586 44.514 45.100 -0.000 0.000 0.974 154 G HN -0.060 8.227 8.290 -0.005 0.000 0.542 155 S N 2.532 118.234 115.700 0.004 0.000 2.554 155 S HA 0.830 5.491 4.470 0.007 -0.186 0.278 155 S C 0.204 174.811 174.600 0.012 0.000 1.242 155 S CA -0.522 57.683 58.200 0.008 0.000 1.051 155 S CB 1.386 64.591 63.200 0.009 0.000 0.986 155 S HN -0.009 8.304 8.310 0.005 0.000 0.502 156 V N -4.022 115.902 119.914 0.017 0.000 3.040 156 V HA 0.421 4.553 4.120 0.019 0.000 0.312 156 V C -1.353 174.759 176.094 0.030 0.000 1.115 156 V CA -2.667 59.647 62.300 0.022 0.000 0.998 156 V CB 3.144 34.980 31.823 0.022 0.000 1.042 156 V HN 0.890 8.986 8.190 0.018 0.105 0.433 157 T N 3.588 118.160 114.554 0.031 0.000 2.809 157 T HA 0.276 4.650 4.350 0.041 0.000 0.284 157 T C -0.670 174.055 174.700 0.042 0.000 0.992 157 T CA -0.728 61.393 62.100 0.035 0.000 0.957 157 T CB 1.595 70.478 68.868 0.025 0.000 0.942 157 T HN 0.143 8.400 8.240 0.027 0.000 0.439 158 V N 8.187 128.133 119.914 0.055 0.000 2.717 158 V HA -0.649 3.676 4.120 0.075 -0.160 0.302 158 V C 0.824 176.947 176.094 0.048 0.000 1.097 158 V CA 2.066 64.404 62.300 0.064 0.000 1.262 158 V CB 0.168 32.036 31.823 0.076 0.000 0.846 158 V HN 0.193 8.419 8.190 0.059 0.000 0.485 159 G N 6.923 115.755 108.800 0.053 0.000 2.225 159 G HA2 -0.382 3.608 3.960 0.050 0.000 0.267 159 G HA3 -0.382 3.602 3.960 0.040 0.000 0.267 159 G C -1.492 173.427 174.900 0.033 0.000 1.024 159 G CA 1.166 46.292 45.100 0.044 0.000 0.784 159 G HN 0.838 9.062 8.290 0.064 0.104 0.507 160 E N -1.806 118.413 120.200 0.032 0.000 3.155 160 E HA 0.263 4.626 4.350 0.023 0.000 0.208 160 E C -0.350 176.264 176.600 0.024 0.000 1.060 160 E CA -0.017 56.398 56.400 0.025 0.000 1.522 160 E CB 2.463 32.175 29.700 0.021 0.000 1.433 160 E HN -0.079 8.267 8.360 0.036 0.036 0.709 161 T N 4.908 119.477 114.554 0.025 0.000 2.749 161 T HA 0.403 4.764 4.350 0.018 0.000 0.295 161 T C -2.215 172.498 174.700 0.022 0.000 0.936 161 T CA -1.032 61.081 62.100 0.021 0.000 1.060 161 T CB -0.285 68.595 68.868 0.020 0.000 0.904 161 T HN -0.423 7.834 8.240 0.028 0.000 0.500 162 P HA 0.065 4.669 4.420 0.022 -0.171 0.268 162 P C -0.558 176.752 177.300 0.016 0.000 1.205 162 P CA -0.107 63.004 63.100 0.019 0.000 0.771 162 P CB 0.448 32.157 31.700 0.016 0.000 0.858 163 V N -1.945 117.978 119.914 0.015 0.000 3.484 163 V HA 0.337 4.461 4.120 0.008 0.000 0.252 163 V C -1.032 175.067 176.094 0.008 0.000 1.282 163 V CA -0.299 62.007 62.300 0.010 0.000 1.104 163 V CB 2.546 34.373 31.823 0.007 0.000 0.868 163 V HN 1.102 9.192 8.190 0.018 0.111 0.457 164 I N -1.853 118.724 120.570 0.012 0.000 2.894 164 I HA 0.544 4.878 4.170 0.009 -0.159 0.302 164 I C -2.085 174.040 176.117 0.014 0.000 1.188 164 I CA -1.183 60.124 61.300 0.012 0.000 1.014 164 I CB 4.995 43.002 38.000 0.013 0.000 1.242 164 I HN -0.947 7.271 8.210 0.015 0.000 0.430 165 R N 3.684 124.192 120.500 0.013 0.000 2.561 165 R HA 0.945 5.484 4.340 0.015 -0.190 0.297 165 R C -1.431 174.877 176.300 0.013 0.000 0.969 165 R CA -1.252 54.856 56.100 0.013 0.000 0.879 165 R CB 3.149 33.455 30.300 0.011 0.000 1.178 165 R HN 0.326 8.603 8.270 0.011 0.000 0.445 166 I N -1.789 118.790 120.570 0.014 0.000 2.892 166 I HA 1.230 5.658 4.170 0.012 -0.250 0.306 166 I C -1.870 174.254 176.117 0.013 0.000 1.078 166 I CA -2.936 58.373 61.300 0.014 0.000 1.032 166 I CB 4.284 42.294 38.000 0.016 0.000 1.229 166 I HN 1.041 9.142 8.210 0.015 0.118 0.435 167 K N 1.793 122.200 120.400 0.011 0.000 2.328 167 K HA 0.273 4.600 4.320 0.011 0.000 0.246 167 K C -1.409 175.197 176.600 0.010 0.000 0.955 167 K CA -2.015 54.278 56.287 0.010 0.000 0.817 167 K CB 3.715 36.220 32.500 0.009 0.000 1.208 167 K HN 0.387 8.644 8.250 0.011 0.000 0.432 168 K N 0.000 120.406 120.400 0.010 0.000 2.780 168 K HA 0.000 4.326 4.320 0.010 0.000 0.191 168 K CA 0.000 56.293 56.287 0.010 0.000 0.838 168 K CB 0.000 32.505 32.500 0.008 0.000 1.064 168 K HN 0.000 8.256 8.250 0.010 0.000 0.543