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 2kll_1_A DATA FIRST_RESID 0 DATA SEQUENCE GSSITGISPI TEYLASLSTY NDQSITFALE DESYEIYVED LKKDEKKDKV DATA SEQUENCE LLSYYESQHP SNESGDGVDG KMLMVTLSPT KDFWLHANNK EHSVELHKCE DATA SEQUENCE KPLPDQAFFV LHNMHSNCVS FECKTDPGVF IGVKDNHLAL IKVDSSENLC DATA SEQUENCE TENILFKLSE T 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.946 3.960 -0.023 0.000 0.244 0 G C 0.000 174.880 174.900 -0.033 0.000 0.946 0 G CA 0.000 45.085 45.100 -0.025 0.000 0.502 1 S N 0.673 116.348 115.700 -0.042 0.000 2.548 1 S HA 0.230 4.666 4.470 -0.057 0.000 0.276 1 S C -0.108 174.447 174.600 -0.075 0.000 1.129 1 S CA -0.387 57.779 58.200 -0.056 0.000 0.931 1 S CB 2.207 65.376 63.200 -0.053 0.000 1.068 1 S HN -0.461 7.825 8.310 -0.040 0.000 0.480 2 S N 0.744 116.383 115.700 -0.101 0.000 2.960 2 S HA 0.195 4.589 4.470 -0.127 0.000 0.256 2 S C -0.402 174.087 174.600 -0.185 0.000 1.017 2 S CA 0.232 58.346 58.200 -0.143 0.000 1.144 2 S CB 1.371 64.469 63.200 -0.170 0.000 1.109 2 S HN 0.286 8.537 8.310 -0.098 0.000 0.638 3 I N 0.558 121.031 120.570 -0.161 0.000 2.899 3 I HA 0.118 4.129 4.170 -0.265 0.000 0.257 3 I C 0.073 176.067 176.117 -0.205 0.000 1.115 3 I CA 0.258 61.437 61.300 -0.203 0.000 1.451 3 I CB -0.178 37.731 38.000 -0.150 0.000 1.251 3 I HN -0.416 7.718 8.210 -0.126 0.000 0.456 4 T N -2.007 112.468 114.554 -0.131 0.000 2.913 4 T HA 0.022 4.304 4.350 -0.112 0.000 0.287 4 T C 0.397 175.044 174.700 -0.087 0.000 1.008 4 T CA -0.218 61.822 62.100 -0.101 0.000 1.067 4 T CB 1.008 69.837 68.868 -0.064 0.000 0.996 4 T HN -0.546 7.628 8.240 -0.109 0.000 0.513 5 G N 2.431 111.192 108.800 -0.065 0.000 2.148 5 G HA2 -0.113 3.830 3.960 -0.029 0.000 0.203 5 G HA3 -0.113 3.818 3.960 -0.049 0.000 0.203 5 G C 0.102 174.977 174.900 -0.042 0.000 0.993 5 G CA -0.440 44.632 45.100 -0.046 0.000 0.661 5 G HN 0.263 8.519 8.290 -0.057 0.000 0.518 6 I N -4.296 116.242 120.570 -0.053 0.000 3.223 6 I HA 0.416 4.568 4.170 -0.031 0.000 0.317 6 I C -1.027 175.121 176.117 0.051 0.000 1.050 6 I CA -1.031 60.253 61.300 -0.027 0.000 1.069 6 I CB 0.926 38.875 38.000 -0.084 0.000 1.406 6 I HN -0.523 7.640 8.210 -0.077 0.000 0.596 7 S N -1.016 114.732 115.700 0.081 0.000 2.549 7 S HA 0.411 4.954 4.470 0.121 0.000 0.280 7 S C -2.078 172.555 174.600 0.054 0.000 1.109 7 S CA -2.019 56.234 58.200 0.088 0.000 0.905 7 S CB 0.851 64.070 63.200 0.032 0.000 1.081 7 S HN 0.144 8.490 8.310 0.060 0.000 0.477 8 P HA 0.219 4.162 4.420 -1.001 -0.123 0.276 8 P C -0.894 176.275 177.300 -0.218 0.000 1.230 8 P CA -0.355 62.507 63.100 -0.396 0.000 0.776 8 P CB 0.710 32.248 31.700 -0.270 0.000 0.888 9 I N 3.254 123.683 120.570 -0.234 0.000 2.270 9 I HA -0.093 4.039 4.170 -0.064 0.000 0.239 9 I C 0.910 176.999 176.117 -0.047 0.000 1.080 9 I CA 1.721 62.969 61.300 -0.086 0.000 1.383 9 I CB 0.568 38.548 38.000 -0.033 0.000 1.097 9 I HN 0.525 8.501 8.210 -0.390 0.000 0.420 10 T N -1.729 112.822 114.554 -0.005 0.000 2.932 10 T HA 0.177 4.552 4.350 0.042 0.000 0.318 10 T C -2.336 172.466 174.700 0.169 0.000 1.265 10 T CA -1.272 60.872 62.100 0.073 0.000 1.036 10 T CB 1.256 70.165 68.868 0.068 0.000 1.209 10 T HN -0.499 7.741 8.240 0.001 0.000 0.484 11 E N 5.368 125.676 120.200 0.181 0.000 2.272 11 E HA 0.890 5.496 4.350 0.133 -0.177 0.269 11 E C -0.947 175.815 176.600 0.269 0.000 0.877 11 E CA -1.172 55.328 56.400 0.166 0.000 0.755 11 E CB 2.835 32.585 29.700 0.083 0.000 1.192 11 E HN 0.173 8.621 8.360 0.147 0.000 0.422 12 Y N -1.543 118.814 120.300 0.095 0.000 2.677 12 Y HA 0.210 4.795 4.550 0.059 0.000 0.334 12 Y C -2.794 173.154 175.900 0.079 0.000 1.196 12 Y CA -1.686 56.460 58.100 0.078 0.000 1.059 12 Y CB 1.302 39.810 38.460 0.079 0.000 1.315 12 Y HN 0.742 8.913 8.280 -0.182 0.000 0.455 13 L N 0.316 121.644 121.223 0.174 0.000 2.349 13 L HA 0.133 4.582 4.340 -0.019 -0.120 0.275 13 L C -0.980 175.985 176.870 0.158 0.000 1.115 13 L CA -0.090 54.798 54.840 0.081 0.000 0.820 13 L CB 0.411 42.520 42.059 0.084 0.000 1.135 13 L HN 0.190 8.574 8.230 0.256 0.000 0.445 14 A N 1.362 124.220 122.820 0.064 0.000 2.512 14 A HA 0.517 5.106 4.320 0.182 -0.160 0.294 14 A C -1.218 176.424 177.584 0.096 0.000 1.054 14 A CA -0.582 51.537 52.037 0.137 0.000 0.756 14 A CB 3.630 22.761 19.000 0.220 0.000 1.293 14 A HN 0.469 8.501 8.150 -0.010 0.112 0.395 15 S N 3.512 119.289 115.700 0.129 0.000 2.525 15 S HA 0.178 4.727 4.470 0.132 0.000 0.278 15 S C -0.442 174.276 174.600 0.197 0.000 1.234 15 S CA -1.393 56.895 58.200 0.148 0.000 1.058 15 S CB 1.006 64.290 63.200 0.139 0.000 0.983 15 S HN 0.134 8.528 8.310 0.139 0.000 0.495 16 L N 5.265 126.635 121.223 0.246 0.000 2.361 16 L HA 0.234 4.910 4.340 0.339 -0.133 0.278 16 L C 0.017 177.088 176.870 0.335 0.000 1.113 16 L CA 0.038 55.075 54.840 0.328 0.000 0.849 16 L CB -0.988 41.261 42.059 0.317 0.000 1.155 16 L HN 0.501 8.891 8.230 0.268 0.000 0.452 17 S N 4.074 119.977 115.700 0.339 0.000 2.561 17 S HA 0.610 5.279 4.470 0.171 -0.096 0.303 17 S C -0.466 174.238 174.600 0.172 0.000 1.110 17 S CA -1.209 57.116 58.200 0.209 0.000 1.034 17 S CB 2.677 65.957 63.200 0.133 0.000 1.010 17 S HN 0.448 8.989 8.310 0.386 0.000 0.482 18 T N 2.189 116.783 114.554 0.066 0.000 2.802 18 T HA 0.173 4.594 4.350 -0.144 -0.157 0.305 18 T C 1.641 176.348 174.700 0.011 0.000 1.053 18 T CA -0.279 61.799 62.100 -0.037 0.000 1.058 18 T CB 0.984 69.810 68.868 -0.071 0.000 0.988 18 T HN 0.417 8.696 8.240 0.064 0.000 0.539 19 Y N 2.247 122.476 120.300 -0.119 0.000 2.639 19 Y HA -0.229 4.270 4.550 -0.085 0.000 0.297 19 Y C -0.495 175.355 175.900 -0.083 0.000 1.151 19 Y CA 2.145 60.181 58.100 -0.106 0.000 1.335 19 Y CB 0.121 38.490 38.460 -0.150 0.000 0.994 19 Y HN -0.016 8.299 8.280 0.058 0.000 0.548 20 N N -2.099 116.590 118.700 -0.018 0.000 2.375 20 N HA 0.008 4.718 4.740 -0.052 0.000 0.220 20 N C -0.776 174.689 175.510 -0.076 0.000 1.170 20 N CA -0.386 52.637 53.050 -0.045 0.000 0.833 20 N CB -0.483 37.995 38.487 -0.015 0.000 1.069 20 N HN -0.859 7.450 8.380 0.005 0.074 0.479 21 D N -5.410 114.921 120.400 -0.115 0.000 2.772 21 D HA -0.399 4.183 4.640 -0.097 0.000 0.233 21 D C -2.013 174.265 176.300 -0.037 0.000 1.143 21 D CA 1.757 55.705 54.000 -0.087 0.000 0.700 21 D CB -2.045 38.701 40.800 -0.091 0.000 1.076 21 D HN -0.358 7.794 8.370 -0.163 0.120 0.430 22 Q N -4.611 115.176 119.800 -0.020 0.000 2.399 22 Q HA 0.461 4.802 4.340 0.002 0.000 0.276 22 Q C -1.282 174.731 176.000 0.022 0.000 1.098 22 Q CA -1.181 54.622 55.803 0.000 0.000 0.827 22 Q CB 5.087 33.823 28.738 -0.003 0.000 1.386 22 Q HN -0.780 7.462 8.270 -0.026 0.013 0.443 23 S N 0.160 115.875 115.700 0.024 0.000 2.537 23 S HA 0.539 5.173 4.470 0.078 -0.117 0.301 23 S C -0.960 173.634 174.600 -0.011 0.000 1.092 23 S CA -1.895 56.330 58.200 0.041 0.000 1.048 23 S CB 2.651 65.879 63.200 0.047 0.000 1.053 23 S HN 0.752 9.072 8.310 0.016 0.000 0.501 24 I N 2.578 123.140 120.570 -0.014 0.000 2.322 24 I HA 0.041 4.072 4.170 -0.231 0.000 0.292 24 I C -0.439 175.409 176.117 -0.448 0.000 1.060 24 I CA -1.369 59.791 61.300 -0.233 0.000 1.309 24 I CB -1.925 35.939 38.000 -0.226 0.000 1.415 24 I HN 0.227 8.487 8.210 0.083 0.000 0.492 25 T N 9.506 123.723 114.554 -0.560 0.000 2.743 25 T HA 0.142 4.323 4.350 -0.281 0.000 0.293 25 T C -1.504 172.722 174.700 -0.791 0.000 0.945 25 T CA 0.086 61.834 62.100 -0.588 0.000 1.030 25 T CB 0.700 69.140 68.868 -0.713 0.000 0.912 25 T HN 0.435 8.370 8.240 -0.509 0.000 0.483 26 F N 7.771 127.575 119.950 -0.244 0.000 2.303 26 F HA 0.229 4.654 4.527 -0.170 0.000 0.368 26 F C -0.739 174.978 175.800 -0.138 0.000 1.105 26 F CA -1.152 56.748 58.000 -0.166 0.000 1.153 26 F CB -0.412 38.534 39.000 -0.091 0.000 1.362 26 F HN 0.534 8.893 8.300 0.099 0.000 0.511 27 A N 5.528 128.335 122.820 -0.021 0.000 2.302 27 A HA 0.250 4.593 4.320 0.038 0.000 0.295 27 A C -2.288 175.306 177.584 0.016 0.000 1.235 27 A CA -0.612 51.452 52.037 0.044 0.000 0.876 27 A CB 0.632 19.743 19.000 0.185 0.000 1.133 27 A HN 0.409 8.488 8.150 -0.119 0.000 0.533 28 L N 4.181 125.382 121.223 -0.036 0.000 2.298 28 L HA 0.372 4.581 4.340 -0.218 0.000 0.284 28 L C 0.068 176.837 176.870 -0.170 0.000 1.013 28 L CA -0.734 54.015 54.840 -0.153 0.000 0.824 28 L CB 0.897 42.857 42.059 -0.164 0.000 1.221 28 L HN 0.409 8.629 8.230 -0.016 0.000 0.418 29 E N 3.950 124.010 120.200 -0.234 0.000 2.700 29 E HA 0.117 4.393 4.350 -0.123 0.000 0.253 29 E C -0.051 176.418 176.600 -0.219 0.000 1.175 29 E CA -0.951 55.340 56.400 -0.181 0.000 1.010 29 E CB 0.885 30.498 29.700 -0.146 0.000 1.284 29 E HN -0.308 7.862 8.360 -0.317 0.000 0.557 30 D N -1.072 119.236 120.400 -0.154 0.000 2.149 30 D HA -0.230 4.342 4.640 -0.113 0.000 0.194 30 D C 0.144 176.338 176.300 -0.177 0.000 1.001 30 D CA 2.566 56.487 54.000 -0.132 0.000 0.849 30 D CB 0.277 41.025 40.800 -0.087 0.000 0.939 30 D HN 0.087 8.385 8.370 -0.120 0.000 0.449 31 E N -6.009 114.054 120.200 -0.228 0.000 2.662 31 E HA -0.017 4.138 4.350 -0.326 0.000 0.187 31 E C -1.814 174.559 176.600 -0.379 0.000 0.924 31 E CA -0.287 55.954 56.400 -0.266 0.000 1.330 31 E CB 0.870 30.506 29.700 -0.107 0.000 1.136 31 E HN -0.223 8.002 8.360 -0.212 0.007 0.569 32 S N 0.280 115.742 115.700 -0.396 0.000 2.654 32 S HA 0.054 4.421 4.470 -0.170 0.000 0.283 32 S C -1.644 172.621 174.600 -0.558 0.000 1.180 32 S CA -0.452 57.560 58.200 -0.314 0.000 1.021 32 S CB 1.142 64.258 63.200 -0.140 0.000 1.018 32 S HN -0.576 7.534 8.310 -0.332 0.000 0.532 33 Y N 1.546 121.797 120.300 -0.082 0.000 2.646 33 Y HA 0.264 4.761 4.550 -0.088 0.000 0.334 33 Y C -0.722 175.157 175.900 -0.034 0.000 1.004 33 Y CA -1.140 56.911 58.100 -0.081 0.000 1.301 33 Y CB 0.939 39.327 38.460 -0.120 0.000 1.093 33 Y HN 0.232 8.561 8.280 0.081 0.000 0.530 34 E N 3.625 123.878 120.200 0.089 0.000 2.175 34 E HA 0.375 4.777 4.350 0.085 0.000 0.278 34 E C -2.140 174.538 176.600 0.129 0.000 0.969 34 E CA -1.266 55.202 56.400 0.114 0.000 0.796 34 E CB 2.073 31.853 29.700 0.133 0.000 1.104 34 E HN -0.220 8.275 8.360 0.038 -0.112 0.395 35 I N 2.558 123.193 120.570 0.108 0.000 2.498 35 I HA 0.418 4.614 4.170 -0.194 -0.142 0.290 35 I C -1.731 174.452 176.117 0.110 0.000 1.032 35 I CA -1.154 60.134 61.300 -0.020 0.000 1.073 35 I CB 2.403 40.380 38.000 -0.038 0.000 1.251 35 I HN 0.311 8.576 8.210 0.092 0.000 0.426 36 Y N 0.169 120.423 120.300 -0.076 0.000 2.552 36 Y HA 0.669 5.460 4.550 0.028 -0.224 0.337 36 Y C -2.145 173.709 175.900 -0.078 0.000 1.094 36 Y CA -2.646 55.436 58.100 -0.031 0.000 1.028 36 Y CB 2.348 40.803 38.460 -0.009 0.000 1.321 36 Y HN 0.103 7.977 8.280 -0.678 0.000 0.456 37 V N 2.241 122.197 119.914 0.069 0.000 2.432 37 V HA 0.203 4.397 4.120 -0.097 -0.132 0.275 37 V C -0.091 176.051 176.094 0.081 0.000 1.043 37 V CA -0.443 61.858 62.300 0.001 0.000 0.925 37 V CB -0.075 31.747 31.823 -0.001 0.000 0.985 37 V HN 0.072 8.340 8.190 0.131 0.000 0.466 38 E N 7.221 127.449 120.200 0.047 0.000 2.221 38 E HA 0.279 4.694 4.350 0.109 0.000 0.268 38 E C -1.608 175.016 176.600 0.039 0.000 0.933 38 E CA -2.890 53.559 56.400 0.080 0.000 0.809 38 E CB 3.200 32.961 29.700 0.102 0.000 1.190 38 E HN 0.586 8.936 8.360 -0.016 0.000 0.406 39 D N 1.821 122.243 120.400 0.036 0.000 2.302 39 D HA 0.050 4.697 4.640 0.011 0.000 0.248 39 D C -0.206 176.105 176.300 0.017 0.000 1.094 39 D CA 0.955 54.966 54.000 0.018 0.000 0.897 39 D CB 0.751 41.558 40.800 0.012 0.000 1.200 39 D HN 0.128 8.525 8.370 0.045 0.000 0.429 40 L N 1.856 123.085 121.223 0.009 0.000 2.358 40 L HA 0.194 4.544 4.340 0.016 0.000 0.268 40 L C 0.005 176.877 176.870 0.003 0.000 1.032 40 L CA 0.215 55.060 54.840 0.010 0.000 0.805 40 L CB 1.073 43.138 42.059 0.010 0.000 1.253 40 L HN -0.281 7.950 8.230 0.002 0.000 0.452 41 K N -0.149 120.254 120.400 0.005 0.000 2.868 41 K HA 0.135 4.452 4.320 -0.003 0.000 0.197 41 K C -0.632 175.969 176.600 0.002 0.000 1.543 41 K CA 0.120 56.408 56.287 0.001 0.000 1.212 41 K CB 0.683 33.185 32.500 0.004 0.000 1.840 41 K HN 0.444 8.700 8.250 0.009 0.000 0.571 42 K N 1.025 121.429 120.400 0.006 0.000 2.354 42 K HA 0.340 4.663 4.320 0.004 0.000 0.238 42 K C -1.203 175.404 176.600 0.011 0.000 1.068 42 K CA -1.207 55.085 56.287 0.007 0.000 0.925 42 K CB 0.407 32.912 32.500 0.008 0.000 1.286 42 K HN -0.458 7.798 8.250 0.009 0.000 0.500 43 D N 2.949 123.356 120.400 0.012 0.000 2.608 43 D HA -0.010 4.640 4.640 0.017 0.000 0.224 43 D C -1.076 175.236 176.300 0.020 0.000 1.123 43 D CA 0.433 54.443 54.000 0.016 0.000 1.030 43 D CB -0.668 40.140 40.800 0.015 0.000 1.093 43 D HN 0.293 8.669 8.370 0.010 0.000 0.497 44 E N 1.244 121.457 120.200 0.022 0.000 2.134 44 E HA 0.212 4.576 4.350 0.023 0.000 0.278 44 E C -0.334 176.285 176.600 0.031 0.000 0.959 44 E CA -1.360 55.055 56.400 0.025 0.000 0.783 44 E CB 1.101 30.815 29.700 0.024 0.000 1.095 44 E HN -0.518 7.806 8.360 0.022 0.049 0.399 45 K N 6.825 127.244 120.400 0.032 0.000 2.315 45 K HA -0.203 4.142 4.320 0.042 0.000 0.281 45 K C 0.081 176.705 176.600 0.041 0.000 1.086 45 K CA 0.225 56.534 56.287 0.037 0.000 1.042 45 K CB -1.078 31.442 32.500 0.034 0.000 0.949 45 K HN 0.251 8.518 8.250 0.028 0.000 0.450 46 K N 2.509 122.938 120.400 0.049 0.000 2.627 46 K HA 0.020 4.368 4.320 0.047 0.000 0.269 46 K C -0.659 175.980 176.600 0.064 0.000 1.029 46 K CA -1.578 54.741 56.287 0.055 0.000 1.026 46 K CB 1.212 33.748 32.500 0.059 0.000 1.350 46 K HN -0.172 8.109 8.250 0.052 0.000 0.506 47 D N 0.542 120.993 120.400 0.084 0.000 2.358 47 D HA -0.141 4.536 4.640 0.061 0.000 0.258 47 D C -0.663 175.695 176.300 0.096 0.000 1.223 47 D CA 1.124 55.181 54.000 0.096 0.000 0.886 47 D CB 0.270 41.167 40.800 0.162 0.000 1.120 47 D HN 0.193 8.614 8.370 0.086 0.000 0.482 48 K N 4.489 124.916 120.400 0.045 0.000 2.130 48 K HA 0.173 4.530 4.320 0.062 0.000 0.268 48 K C -0.624 175.950 176.600 -0.043 0.000 0.983 48 K CA -1.542 54.764 56.287 0.030 0.000 0.893 48 K CB 1.165 33.689 32.500 0.039 0.000 1.066 48 K HN 0.239 8.508 8.250 0.032 0.000 0.450 49 V N 2.585 122.459 119.914 -0.067 0.000 2.435 49 V HA 0.052 4.045 4.120 -0.212 0.000 0.290 49 V C -1.105 174.911 176.094 -0.129 0.000 1.030 49 V CA -1.950 60.252 62.300 -0.164 0.000 0.881 49 V CB 1.228 32.907 31.823 -0.240 0.000 0.983 49 V HN 0.234 8.278 8.190 -0.013 0.138 0.445 50 L N 9.121 130.270 121.223 -0.123 0.000 2.515 50 L HA 0.038 4.443 4.340 -0.103 -0.126 0.281 50 L C -1.376 175.417 176.870 -0.128 0.000 1.131 50 L CA 0.058 54.838 54.840 -0.099 0.000 0.905 50 L CB -0.410 41.623 42.059 -0.042 0.000 1.246 50 L HN 0.149 8.214 8.230 -0.134 0.084 0.463 51 L N 7.522 128.594 121.223 -0.253 0.000 2.309 51 L HA 0.878 5.373 4.340 -0.160 -0.251 0.282 51 L C -0.819 175.911 176.870 -0.235 0.000 1.036 51 L CA -1.611 53.063 54.840 -0.276 0.000 0.806 51 L CB 1.342 43.172 42.059 -0.382 0.000 1.220 51 L HN 0.690 8.713 8.230 -0.346 0.000 0.429 52 S N 0.130 115.794 115.700 -0.060 0.000 2.548 52 S HA 0.713 5.420 4.470 0.083 -0.188 0.286 52 S C -1.360 173.267 174.600 0.044 0.000 1.098 52 S CA -2.040 56.187 58.200 0.046 0.000 0.930 52 S CB 3.125 66.386 63.200 0.102 0.000 1.070 52 S HN 0.318 8.605 8.310 -0.038 0.000 0.480 53 Y N 3.558 123.817 120.300 -0.068 0.000 2.361 53 Y HA 0.530 5.349 4.550 0.174 -0.164 0.332 53 Y C -0.599 175.142 175.900 -0.265 0.000 1.101 53 Y CA -1.246 56.853 58.100 -0.002 0.000 1.137 53 Y CB 2.785 41.271 38.460 0.044 0.000 1.207 53 Y HN 0.384 8.792 8.280 0.213 0.000 0.463 54 Y N -0.642 119.772 120.300 0.190 0.000 2.457 54 Y HA 0.235 4.834 4.550 0.081 0.000 0.343 54 Y C -1.832 174.086 175.900 0.030 0.000 0.994 54 Y CA -1.381 56.767 58.100 0.079 0.000 1.031 54 Y CB 4.242 42.713 38.460 0.018 0.000 1.246 54 Y HN 0.687 9.181 8.280 0.356 0.000 0.449 55 E N 1.879 122.152 120.200 0.121 0.000 2.179 55 E HA 0.381 4.778 4.350 0.078 0.000 0.275 55 E C -1.296 175.300 176.600 -0.008 0.000 0.945 55 E CA -1.509 54.928 56.400 0.060 0.000 0.792 55 E CB 2.083 31.811 29.700 0.048 0.000 1.125 55 E HN 0.565 8.988 8.360 0.105 0.000 0.397 56 S N 2.344 118.030 115.700 -0.024 0.000 2.480 56 S HA 0.194 4.565 4.470 -0.166 0.000 0.286 56 S C -0.164 174.394 174.600 -0.071 0.000 1.180 56 S CA -0.829 57.305 58.200 -0.110 0.000 1.075 56 S CB 1.082 64.193 63.200 -0.148 0.000 0.996 56 S HN -0.084 8.239 8.310 0.022 0.000 0.487 57 Q N 6.627 126.345 119.800 -0.137 0.000 2.347 57 Q HA 0.197 4.555 4.340 0.029 0.000 0.262 57 Q C -1.109 174.804 176.000 -0.144 0.000 0.980 57 Q CA -0.776 54.987 55.803 -0.067 0.000 0.867 57 Q CB 1.406 30.116 28.738 -0.047 0.000 1.242 57 Q HN 0.219 8.381 8.270 -0.179 0.000 0.453 58 H N 4.813 123.870 119.070 -0.023 0.000 2.481 58 H HA 0.287 4.828 4.556 -0.026 0.000 0.339 58 H C -1.367 173.952 175.328 -0.016 0.000 1.131 58 H CA -2.351 53.685 56.048 -0.020 0.000 1.301 58 H CB 0.737 30.491 29.762 -0.014 0.000 1.476 58 H HN 0.059 8.482 8.280 0.239 0.000 0.529 59 P HA 0.080 4.517 4.420 0.027 0.000 0.276 59 P C -0.861 176.469 177.300 0.049 0.000 1.230 59 P CA -0.242 62.884 63.100 0.044 0.000 0.776 59 P CB 0.686 32.400 31.700 0.023 0.000 0.888 60 S N 2.075 117.794 115.700 0.031 0.000 2.654 60 S HA -0.001 4.485 4.470 0.026 0.000 0.283 60 S C 0.040 174.648 174.600 0.015 0.000 1.180 60 S CA -0.484 57.730 58.200 0.023 0.000 1.021 60 S CB 0.898 64.108 63.200 0.018 0.000 1.018 60 S HN 0.085 8.410 8.310 0.024 0.000 0.532 61 N N 0.720 119.427 118.700 0.011 0.000 2.738 61 N HA -0.290 4.453 4.740 0.006 0.000 0.249 61 N C -1.004 174.510 175.510 0.008 0.000 1.047 61 N CA 1.556 54.611 53.050 0.007 0.000 0.707 61 N CB -0.763 37.727 38.487 0.005 0.000 0.937 61 N HN 0.485 8.871 8.380 0.010 0.000 0.545 62 E N -2.731 117.475 120.200 0.010 0.000 2.763 62 E HA 0.108 4.463 4.350 0.007 0.000 0.282 62 E C -1.404 175.204 176.600 0.013 0.000 1.124 62 E CA 0.186 56.592 56.400 0.010 0.000 2.045 62 E CB 1.419 31.125 29.700 0.011 0.000 2.468 62 E HN 0.221 8.588 8.360 0.012 0.000 1.058 63 S N -1.644 114.069 115.700 0.021 0.000 2.543 63 S HA 0.107 4.586 4.470 0.015 0.000 0.274 63 S C -0.146 174.476 174.600 0.036 0.000 1.149 63 S CA 0.303 58.517 58.200 0.024 0.000 0.866 63 S CB 1.500 64.716 63.200 0.027 0.000 1.111 63 S HN -0.088 8.237 8.310 0.026 0.000 0.457 64 G N 4.456 113.266 108.800 0.016 0.000 3.151 64 G HA2 -0.152 3.792 3.960 -0.026 0.000 0.197 64 G HA3 -0.152 3.809 3.960 0.001 0.000 0.197 64 G C -1.267 173.596 174.900 -0.062 0.000 1.682 64 G CA -0.227 44.861 45.100 -0.020 0.000 1.205 64 G HN 0.254 8.549 8.290 0.008 0.000 0.510 65 D N 0.612 120.989 120.400 -0.038 0.000 2.956 65 D HA -0.261 4.365 4.640 -0.024 0.000 0.240 65 D C 0.114 176.377 176.300 -0.062 0.000 1.141 65 D CA 0.725 54.703 54.000 -0.037 0.000 0.820 65 D CB -1.064 39.721 40.800 -0.026 0.000 0.988 65 D HN 0.058 8.418 8.370 -0.017 0.000 0.417 66 G N -1.325 107.433 108.800 -0.070 0.000 2.569 66 G HA2 -0.041 3.849 3.960 -0.118 0.000 0.249 66 G HA3 -0.041 3.871 3.960 -0.080 0.000 0.249 66 G C 0.207 175.081 174.900 -0.042 0.000 1.216 66 G CA -0.051 45.000 45.100 -0.082 0.000 0.845 66 G HN -0.108 8.150 8.290 -0.052 0.000 0.568 67 V N -2.266 117.627 119.914 -0.035 0.000 2.843 67 V HA 0.166 4.277 4.120 -0.015 0.000 0.366 67 V C -1.381 174.708 176.094 -0.008 0.000 1.283 67 V CA -1.147 61.142 62.300 -0.017 0.000 1.303 67 V CB 0.767 32.582 31.823 -0.013 0.000 1.418 67 V HN -0.192 7.971 8.190 -0.045 0.000 0.598 68 D N 1.068 121.464 120.400 -0.007 0.000 3.133 68 D HA -0.168 4.474 4.640 0.003 0.000 0.239 68 D C -0.630 175.674 176.300 0.006 0.000 1.136 68 D CA 0.656 54.657 54.000 0.001 0.000 0.898 68 D CB -0.256 40.545 40.800 0.002 0.000 0.959 68 D HN 0.149 8.445 8.370 -0.012 0.067 0.415 69 G N -0.502 108.302 108.800 0.008 0.000 3.541 69 G HA2 -0.211 3.761 3.960 0.020 0.000 0.236 69 G HA3 -0.211 3.759 3.960 0.018 0.000 0.236 69 G C -0.729 174.184 174.900 0.022 0.000 3.926 69 G CA -0.552 44.558 45.100 0.017 0.000 0.465 69 G HN -0.440 7.853 8.290 0.004 0.000 0.274 70 K N 1.549 121.969 120.400 0.033 0.000 2.436 70 K HA 0.005 4.352 4.320 0.045 0.000 0.275 70 K C 0.845 177.482 176.600 0.061 0.000 0.999 70 K CA -0.416 55.907 56.287 0.059 0.000 0.980 70 K CB 0.515 33.069 32.500 0.092 0.000 0.919 70 K HN -0.260 8.010 8.250 0.033 0.000 0.484 71 M N 0.766 120.411 119.600 0.074 0.000 2.217 71 M HA 0.035 4.523 4.480 0.014 0.000 0.352 71 M C -1.100 175.233 176.300 0.055 0.000 1.376 71 M CA 0.448 55.776 55.300 0.046 0.000 1.107 71 M CB 0.165 32.801 32.600 0.060 0.000 1.723 71 M HN 0.128 8.476 8.290 0.098 0.000 0.461 72 L N 4.724 125.978 121.223 0.052 0.000 2.260 72 L HA 0.409 4.946 4.340 0.130 -0.120 0.289 72 L C -0.235 176.706 176.870 0.117 0.000 1.057 72 L CA -1.159 53.756 54.840 0.126 0.000 0.811 72 L CB -0.044 42.145 42.059 0.217 0.000 1.184 72 L HN 0.411 8.649 8.230 0.014 0.000 0.429 73 M N 4.155 123.837 119.600 0.136 0.000 2.197 73 M HA 0.209 4.894 4.480 0.134 -0.125 0.305 73 M C -0.847 175.549 176.300 0.161 0.000 1.162 73 M CA -0.062 55.331 55.300 0.154 0.000 1.099 73 M CB 1.363 34.054 32.600 0.152 0.000 1.430 73 M HN 0.591 8.965 8.290 0.139 0.000 0.481 74 V N -0.905 119.110 119.914 0.169 0.000 2.932 74 V HA 0.931 5.303 4.120 0.049 -0.222 0.307 74 V C -1.917 174.249 176.094 0.119 0.000 1.147 74 V CA -2.185 60.153 62.300 0.062 0.000 0.951 74 V CB 4.547 36.303 31.823 -0.112 0.000 1.031 74 V HN 0.573 8.860 8.190 0.222 0.036 0.426 75 T N 5.832 120.432 114.554 0.078 0.000 2.807 75 T HA 0.506 4.804 4.350 -0.087 0.000 0.279 75 T C -1.197 173.478 174.700 -0.041 0.000 0.993 75 T CA -1.979 60.093 62.100 -0.046 0.000 0.970 75 T CB 1.890 70.656 68.868 -0.170 0.000 0.950 75 T HN 0.516 8.837 8.240 0.134 0.000 0.441 76 L N 5.032 126.210 121.223 -0.076 0.000 2.313 76 L HA 0.436 4.820 4.340 -0.137 -0.126 0.283 76 L C -1.257 175.585 176.870 -0.046 0.000 1.013 76 L CA -1.172 53.585 54.840 -0.138 0.000 0.816 76 L CB 1.525 43.386 42.059 -0.331 0.000 1.236 76 L HN 0.500 8.700 8.230 -0.051 0.000 0.419 77 S N 1.211 116.875 115.700 -0.059 0.000 2.652 77 S HA 0.633 5.052 4.470 -0.086 0.000 0.252 77 S C -1.778 172.708 174.600 -0.190 0.000 1.219 77 S CA -3.546 54.609 58.200 -0.075 0.000 1.151 77 S CB 1.619 64.835 63.200 0.027 0.000 1.080 77 S HN 0.281 8.428 8.310 -0.091 0.109 0.481 78 P HA 0.285 4.509 4.420 -0.327 0.000 0.241 78 P C -0.166 176.996 177.300 -0.230 0.000 1.191 78 P CA 0.410 63.281 63.100 -0.383 0.000 0.771 78 P CB 0.705 31.919 31.700 -0.811 0.000 0.929 79 T N -2.234 112.215 114.554 -0.176 0.000 2.619 79 T HA 0.219 4.522 4.350 -0.080 0.000 0.244 79 T C -0.169 174.461 174.700 -0.115 0.000 0.893 79 T CA -2.446 59.599 62.100 -0.091 0.000 1.093 79 T CB 1.663 70.542 68.868 0.018 0.000 1.567 79 T HN -0.738 7.319 8.240 -0.198 0.065 0.549 80 K N -0.953 119.399 120.400 -0.080 0.000 2.139 80 K HA 0.063 4.297 4.320 -0.144 0.000 0.217 80 K C 0.083 176.426 176.600 -0.429 0.000 1.025 80 K CA 1.342 57.527 56.287 -0.170 0.000 0.947 80 K CB 0.085 32.526 32.500 -0.098 0.000 0.897 80 K HN 0.091 8.367 8.250 0.043 0.000 0.457 81 D N -3.204 116.862 120.400 -0.557 0.000 2.346 81 D HA 0.012 3.954 4.640 -1.163 0.000 0.206 81 D C 0.205 175.684 176.300 -1.368 0.000 1.001 81 D CA 0.984 54.373 54.000 -1.019 0.000 0.871 81 D CB 0.536 40.873 40.800 -0.772 0.000 0.943 81 D HN -0.293 7.848 8.370 -0.381 0.000 0.518 82 F N 0.302 119.861 119.950 -0.653 0.000 2.445 82 F HA -0.033 4.425 4.527 -0.269 -0.092 0.359 82 F C -0.480 175.044 175.800 -0.460 0.000 1.101 82 F CA 0.423 58.178 58.000 -0.409 0.000 1.177 82 F CB -0.142 38.746 39.000 -0.188 0.000 1.110 82 F HN -0.825 7.242 8.300 -0.329 0.035 0.522 83 W N 1.056 122.444 121.300 0.146 0.000 2.671 83 W HA 0.287 4.896 4.660 -0.085 0.000 0.360 83 W C -0.725 175.739 176.519 -0.093 0.000 1.128 83 W CA -1.339 55.968 57.345 -0.064 0.000 1.184 83 W CB 3.882 33.192 29.460 -0.250 0.000 1.415 83 W HN 0.831 9.239 8.180 0.381 0.000 0.604 84 L N -0.780 120.477 121.223 0.058 0.000 2.325 84 L HA -0.070 4.340 4.340 0.117 0.000 0.284 84 L C -1.312 175.550 176.870 -0.012 0.000 1.089 84 L CA -0.176 54.698 54.840 0.057 0.000 0.836 84 L CB -0.739 41.333 42.059 0.022 0.000 1.184 84 L HN -0.031 8.251 8.230 0.087 0.000 0.444 85 H N 4.710 123.926 119.070 0.243 0.000 2.489 85 H HA 0.412 5.218 4.556 0.158 -0.155 0.343 85 H C -0.945 174.505 175.328 0.204 0.000 1.086 85 H CA -1.953 54.209 56.048 0.190 0.000 1.198 85 H CB 2.776 32.594 29.762 0.093 0.000 1.490 85 H HN 0.520 9.014 8.280 0.356 0.000 0.504 86 A N 5.138 128.160 122.820 0.336 0.000 2.437 86 A HA 0.074 4.525 4.320 0.218 0.000 0.303 86 A C -1.266 176.393 177.584 0.124 0.000 1.324 86 A CA -0.742 51.443 52.037 0.247 0.000 0.983 86 A CB -0.096 19.098 19.000 0.322 0.000 1.142 86 A HN 0.067 8.415 8.150 0.330 0.000 0.541 87 N N 6.899 125.652 118.700 0.088 0.000 2.406 87 N HA 0.001 4.728 4.740 -0.022 0.000 0.251 87 N C 0.072 175.548 175.510 -0.056 0.000 1.069 87 N CA 0.020 53.075 53.050 0.008 0.000 0.947 87 N CB 0.739 39.238 38.487 0.020 0.000 1.111 87 N HN 0.016 8.469 8.380 0.123 0.000 0.497 88 N N 3.571 122.202 118.700 -0.116 0.000 2.550 88 N HA -0.224 4.270 4.740 -0.410 0.000 0.186 88 N C 0.397 175.701 175.510 -0.343 0.000 1.110 88 N CA 1.300 54.178 53.050 -0.286 0.000 0.912 88 N CB -0.450 37.922 38.487 -0.192 0.000 0.968 88 N HN 0.233 8.565 8.380 -0.080 0.000 0.448 89 K N -0.002 120.303 120.400 -0.159 0.000 1.991 89 K HA -0.226 4.045 4.320 -0.082 0.000 0.212 89 K C 0.934 177.502 176.600 -0.053 0.000 1.049 89 K CA 2.143 58.377 56.287 -0.088 0.000 0.932 89 K CB -0.191 32.287 32.500 -0.038 0.000 0.717 89 K HN -0.001 8.110 8.250 -0.112 0.071 0.441 90 E N -4.772 115.421 120.200 -0.011 0.000 2.603 90 E HA 0.093 4.526 4.350 0.138 0.000 0.211 90 E C -1.360 175.355 176.600 0.191 0.000 0.995 90 E CA -0.971 55.487 56.400 0.097 0.000 0.990 90 E CB 0.661 30.415 29.700 0.091 0.000 1.036 90 E HN -0.373 7.975 8.360 -0.019 0.000 0.475 91 H N -2.343 116.772 119.070 0.075 0.000 2.677 91 H HA -0.368 4.292 4.556 0.084 -0.053 0.321 91 H C -1.724 173.668 175.328 0.108 0.000 1.171 91 H CA 1.406 57.506 56.048 0.086 0.000 1.139 91 H CB -2.801 27.008 29.762 0.079 0.000 1.515 91 H HN -0.424 7.552 8.280 -0.201 0.184 0.423 92 S N -4.911 110.890 115.700 0.168 0.000 2.588 92 S HA 0.376 4.965 4.470 0.198 0.000 0.275 92 S C -1.990 172.699 174.600 0.148 0.000 1.130 92 S CA -1.544 56.760 58.200 0.173 0.000 0.855 92 S CB 3.500 66.800 63.200 0.167 0.000 1.116 92 S HN -0.490 7.886 8.310 0.110 0.000 0.472 93 V N 2.566 122.570 119.914 0.150 0.000 2.407 93 V HA 0.401 4.809 4.120 0.164 -0.190 0.278 93 V C 0.011 176.192 176.094 0.144 0.000 1.037 93 V CA -0.093 62.292 62.300 0.141 0.000 0.900 93 V CB 0.556 32.427 31.823 0.080 0.000 0.983 93 V HN -0.008 8.281 8.190 0.165 0.000 0.459 94 E N 7.470 127.782 120.200 0.185 0.000 2.312 94 E HA 0.350 4.726 4.350 0.042 0.000 0.267 94 E C -1.655 175.019 176.600 0.124 0.000 0.894 94 E CA -2.903 53.562 56.400 0.109 0.000 0.773 94 E CB 3.964 33.737 29.700 0.122 0.000 1.241 94 E HN 0.457 8.965 8.360 0.246 0.000 0.432 95 L N 2.438 123.554 121.223 -0.177 0.000 2.313 95 L HA 0.410 5.086 4.340 0.138 -0.252 0.282 95 L C 0.200 176.862 176.870 -0.347 0.000 1.092 95 L CA -0.002 54.761 54.840 -0.130 0.000 0.831 95 L CB 0.272 42.229 42.059 -0.171 0.000 1.159 95 L HN 0.333 8.382 8.230 -0.302 0.000 0.442 96 H N 3.104 122.328 119.070 0.256 0.000 2.851 96 H HA 0.324 4.978 4.556 0.165 0.000 0.372 96 H C -1.488 173.957 175.328 0.194 0.000 1.158 96 H CA -1.025 55.119 56.048 0.161 0.000 1.159 96 H CB 4.881 34.551 29.762 -0.153 0.000 1.757 96 H HN 0.588 9.226 8.280 0.596 0.000 0.546 97 K N 4.736 125.201 120.400 0.108 0.000 2.292 97 K HA 0.266 4.631 4.320 -0.219 -0.177 0.270 97 K C -0.911 175.693 176.600 0.005 0.000 1.062 97 K CA -0.623 55.548 56.287 -0.193 0.000 0.916 97 K CB -0.668 31.411 32.500 -0.702 0.000 1.166 97 K HN 0.315 8.671 8.250 0.176 0.000 0.458 98 C N 3.320 122.748 119.300 0.213 0.000 2.656 98 C HA 0.314 4.799 4.460 0.041 0.000 0.404 98 C C -0.857 174.249 174.990 0.193 0.000 1.423 98 C CA -2.911 56.194 59.018 0.145 0.000 1.784 98 C CB 3.080 30.878 27.740 0.096 0.000 2.093 98 C HN 0.313 8.837 8.230 0.491 0.000 0.492 99 E N -0.313 119.934 120.200 0.079 0.000 2.435 99 E HA -0.159 4.233 4.350 0.070 0.000 0.254 99 E C 0.075 176.704 176.600 0.049 0.000 1.289 99 E CA -0.176 56.258 56.400 0.058 0.000 0.983 99 E CB 0.595 30.300 29.700 0.008 0.000 1.010 99 E HN -0.022 8.357 8.360 0.032 0.000 0.509 100 K N -0.580 119.839 120.400 0.032 0.000 2.009 100 K HA -0.167 4.166 4.320 0.023 0.000 0.210 100 K C -1.159 175.374 176.600 -0.112 0.000 1.049 100 K CA 2.227 58.508 56.287 -0.010 0.000 0.929 100 K CB -1.897 30.613 32.500 0.017 0.000 0.714 100 K HN 0.315 8.586 8.250 0.035 0.000 0.440 101 P HA -0.100 4.278 4.420 -0.069 0.000 0.262 101 P C -0.969 176.250 177.300 -0.136 0.000 1.455 101 P CA 0.057 63.107 63.100 -0.083 0.000 1.217 101 P CB -1.136 30.534 31.700 -0.049 0.000 1.625 102 L N 3.545 124.619 121.223 -0.249 0.000 2.499 102 L HA -0.107 3.998 4.340 -0.391 0.000 0.273 102 L C -0.518 176.239 176.870 -0.189 0.000 1.195 102 L CA -1.046 53.548 54.840 -0.411 0.000 0.882 102 L CB -0.630 40.866 42.059 -0.939 0.000 1.133 102 L HN -0.385 7.679 8.230 -0.255 0.012 0.483 103 P HA 0.217 4.611 4.420 -0.043 0.000 0.275 103 P C -0.203 177.057 177.300 -0.068 0.000 1.266 103 P CA -1.248 61.802 63.100 -0.084 0.000 0.793 103 P CB 0.953 32.608 31.700 -0.074 0.000 1.074 104 D N -1.754 118.627 120.400 -0.032 0.000 2.263 104 D HA -0.305 4.387 4.640 0.085 0.000 0.208 104 D C 1.194 177.404 176.300 -0.150 0.000 0.971 104 D CA 2.983 56.968 54.000 -0.025 0.000 0.867 104 D CB -0.294 40.481 40.800 -0.040 0.000 0.929 104 D HN 0.282 8.628 8.370 -0.039 0.000 0.492 105 Q N -3.188 116.507 119.800 -0.174 0.000 2.482 105 Q HA -0.219 3.986 4.340 -0.226 0.000 0.209 105 Q C 0.434 176.118 176.000 -0.527 0.000 0.961 105 Q CA 1.129 56.794 55.803 -0.230 0.000 0.945 105 Q CB -0.392 28.314 28.738 -0.054 0.000 1.012 105 Q HN 0.156 8.314 8.270 -0.117 0.042 0.515 106 A N -0.517 121.911 122.820 -0.652 0.000 1.920 106 A HA 0.228 3.977 4.320 -0.953 0.000 0.209 106 A C -0.333 176.513 177.584 -1.230 0.000 1.229 106 A CA 0.369 51.809 52.037 -0.995 0.000 0.671 106 A CB 1.109 19.472 19.000 -1.062 0.000 0.886 106 A HN -0.443 7.220 8.150 -0.472 0.204 0.461 107 F N -1.459 118.047 119.950 -0.739 0.000 2.471 107 F HA -0.126 4.113 4.527 -0.480 0.000 0.365 107 F C -1.504 173.955 175.800 -0.568 0.000 1.095 107 F CA 0.744 58.407 58.000 -0.563 0.000 1.174 107 F CB -0.555 38.205 39.000 -0.399 0.000 1.105 107 F HN -0.965 6.961 8.300 -0.623 0.000 0.535 108 F N 2.851 122.838 119.950 0.061 0.000 2.411 108 F HA 0.354 5.028 4.527 0.075 -0.101 0.352 108 F C 0.274 176.159 175.800 0.142 0.000 1.123 108 F CA -1.795 56.261 58.000 0.093 0.000 1.044 108 F CB 1.366 40.421 39.000 0.091 0.000 1.135 108 F HN 0.425 8.751 8.300 0.044 0.000 0.461 109 V N 4.574 124.658 119.914 0.283 0.000 2.425 109 V HA -0.189 3.998 4.120 0.111 0.000 0.276 109 V C -0.612 175.573 176.094 0.151 0.000 1.017 109 V CA 0.535 62.935 62.300 0.166 0.000 1.062 109 V CB -0.969 30.949 31.823 0.158 0.000 0.997 109 V HN 0.655 9.006 8.190 0.268 0.000 0.476 110 L N 9.225 130.479 121.223 0.051 0.000 2.416 110 L HA 0.193 4.764 4.340 0.075 -0.186 0.272 110 L C -0.886 175.883 176.870 -0.168 0.000 1.161 110 L CA -0.041 54.806 54.840 0.012 0.000 0.845 110 L CB 0.815 42.888 42.059 0.023 0.000 1.119 110 L HN -0.277 7.986 8.230 0.054 0.000 0.464 111 H N 5.443 124.573 119.070 0.099 0.000 2.717 111 H HA 0.253 4.875 4.556 0.110 0.000 0.366 111 H C -1.277 174.085 175.328 0.056 0.000 1.132 111 H CA -1.216 54.897 56.048 0.108 0.000 1.180 111 H CB 4.021 33.888 29.762 0.175 0.000 1.678 111 H HN 0.609 8.974 8.280 0.141 0.000 0.537 112 N N 3.782 122.582 118.700 0.167 0.000 2.514 112 N HA -0.008 4.785 4.740 0.089 0.000 0.277 112 N C -0.840 174.699 175.510 0.049 0.000 1.126 112 N CA 0.539 53.646 53.050 0.095 0.000 0.978 112 N CB 0.571 39.104 38.487 0.076 0.000 1.106 112 N HN 0.422 8.912 8.380 0.183 0.000 0.461 113 M N 2.241 121.853 119.600 0.020 0.000 2.971 113 M HA 0.142 4.533 4.480 -0.147 0.000 0.238 113 M C 0.001 176.143 176.300 -0.262 0.000 1.582 113 M CA 0.952 56.190 55.300 -0.103 0.000 1.223 113 M CB 1.255 33.842 32.600 -0.021 0.000 1.238 113 M HN 0.203 8.532 8.290 0.065 0.000 0.568 114 H N -1.246 117.816 119.070 -0.013 0.000 3.605 114 H HA 0.194 4.742 4.556 -0.014 0.000 0.307 114 H C 0.452 175.800 175.328 0.034 0.000 1.692 114 H CA -1.166 54.882 56.048 0.000 0.000 1.453 114 H CB 2.052 31.814 29.762 0.000 0.000 1.511 114 H HN -0.635 7.757 8.280 0.186 0.000 0.809 115 S N -0.716 115.111 115.700 0.211 0.000 2.348 115 S HA -0.220 4.306 4.470 0.094 0.000 0.221 115 S C 0.360 175.031 174.600 0.118 0.000 1.033 115 S CA 2.515 60.791 58.200 0.128 0.000 1.010 115 S CB 0.300 63.568 63.200 0.113 0.000 0.891 115 S HN 0.401 8.879 8.310 0.279 0.000 0.442 116 N N -3.742 115.043 118.700 0.142 0.000 2.143 116 N HA -0.056 4.748 4.740 0.107 0.000 0.222 116 N C -1.439 174.161 175.510 0.150 0.000 1.264 116 N CA -1.032 52.093 53.050 0.124 0.000 0.897 116 N CB 0.293 38.841 38.487 0.101 0.000 1.092 116 N HN 0.036 8.521 8.380 0.174 0.000 0.516 117 C N 1.332 120.745 119.300 0.188 0.000 2.539 117 C HA 0.490 5.198 4.460 0.191 -0.133 0.392 117 C C -0.834 174.246 174.990 0.149 0.000 1.269 117 C CA -0.053 59.082 59.018 0.195 0.000 2.250 117 C CB 1.106 28.985 27.740 0.233 0.000 2.584 117 C HN -0.583 7.778 8.230 0.219 0.000 0.589 118 V N 0.837 120.822 119.914 0.117 0.000 3.130 118 V HA 0.839 5.109 4.120 0.048 -0.122 0.310 118 V C -2.508 173.563 176.094 -0.038 0.000 1.158 118 V CA -2.555 59.758 62.300 0.021 0.000 1.029 118 V CB 3.713 35.507 31.823 -0.049 0.000 1.057 118 V HN 0.584 8.866 8.190 0.153 0.000 0.436 119 S N -0.635 115.002 115.700 -0.105 0.000 2.549 119 S HA 0.436 4.939 4.470 0.054 0.000 0.280 119 S C -1.517 173.019 174.600 -0.107 0.000 1.109 119 S CA -2.065 56.123 58.200 -0.020 0.000 0.905 119 S CB 2.659 65.944 63.200 0.141 0.000 1.081 119 S HN 0.291 8.564 8.310 -0.061 0.000 0.477 120 F N 3.264 123.412 119.950 0.330 0.000 2.404 120 F HA 0.236 4.889 4.527 0.210 0.000 0.354 120 F C -1.343 174.604 175.800 0.245 0.000 1.122 120 F CA -0.760 57.354 58.000 0.189 0.000 1.080 120 F CB 1.246 40.165 39.000 -0.135 0.000 1.131 120 F HN 0.723 9.225 8.300 0.337 0.000 0.471 121 E N 3.817 124.250 120.200 0.389 0.000 2.202 121 E HA 0.718 5.024 4.350 -0.362 -0.173 0.272 121 E C -0.690 176.018 176.600 0.180 0.000 0.951 121 E CA -3.048 53.357 56.400 0.008 0.000 0.813 121 E CB 4.074 33.747 29.700 -0.045 0.000 1.151 121 E HN 0.583 9.104 8.360 0.452 0.110 0.398 122 C N 6.158 125.489 119.300 0.051 0.000 2.566 122 C HA -0.083 4.595 4.460 0.363 0.000 0.393 122 C C -0.083 174.941 174.990 0.057 0.000 1.309 122 C CA 1.660 60.777 59.018 0.164 0.000 1.801 122 C CB 1.226 29.038 27.740 0.119 0.000 2.493 122 C HN 0.532 8.648 8.230 -0.189 0.000 0.575 123 K N 7.263 127.692 120.400 0.047 0.000 2.167 123 K HA -0.186 4.163 4.320 0.049 0.000 0.203 123 K C 1.039 177.642 176.600 0.005 0.000 1.052 123 K CA 2.542 58.844 56.287 0.025 0.000 0.956 123 K CB 0.212 32.715 32.500 0.005 0.000 0.735 123 K HN 0.576 8.842 8.250 0.026 0.000 0.451 124 T N -3.602 110.947 114.554 -0.009 0.000 3.054 124 T HA -0.093 4.251 4.350 -0.009 0.000 0.259 124 T C -0.953 173.749 174.700 0.003 0.000 1.092 124 T CA 1.570 63.664 62.100 -0.009 0.000 1.121 124 T CB 0.066 68.920 68.868 -0.023 0.000 0.912 124 T HN -0.028 8.201 8.240 -0.018 0.000 0.489 125 D N 1.872 122.279 120.400 0.011 0.000 2.513 125 D HA 0.461 5.110 4.640 0.015 0.000 0.295 125 D C -2.627 173.666 176.300 -0.011 0.000 1.202 125 D CA -2.068 51.941 54.000 0.014 0.000 0.849 125 D CB 0.699 41.519 40.800 0.033 0.000 1.116 125 D HN -0.219 8.036 8.370 0.015 0.125 0.502 126 P HA -0.051 4.409 4.420 -0.101 -0.100 0.265 126 P C 0.168 177.435 177.300 -0.054 0.000 1.187 126 P CA 0.674 63.744 63.100 -0.051 0.000 0.766 126 P CB 0.422 32.119 31.700 -0.005 0.000 0.820 127 G N 1.266 109.987 108.800 -0.131 0.000 2.213 127 G HA2 -0.361 3.696 3.960 0.163 0.000 0.226 127 G HA3 -0.361 3.635 3.960 0.061 0.000 0.226 127 G C -1.390 173.519 174.900 0.015 0.000 0.992 127 G CA 0.047 45.157 45.100 0.018 0.000 0.632 127 G HN 0.438 8.560 8.290 -0.279 0.000 0.511 128 V N 1.219 121.016 119.914 -0.194 0.000 2.435 128 V HA 0.220 4.430 4.120 0.149 0.000 0.290 128 V C -1.890 174.031 176.094 -0.288 0.000 1.030 128 V CA -0.165 62.103 62.300 -0.053 0.000 0.881 128 V CB 1.048 32.901 31.823 0.050 0.000 0.983 128 V HN -0.856 7.108 8.190 -0.251 0.076 0.445 129 F N 5.255 125.286 119.950 0.134 0.000 2.540 129 F HA 0.810 5.651 4.527 0.188 -0.202 0.317 129 F C -0.049 175.854 175.800 0.172 0.000 1.104 129 F CA -2.263 55.833 58.000 0.161 0.000 0.913 129 F CB 3.980 43.064 39.000 0.139 0.000 1.170 129 F HN 0.498 9.052 8.300 0.424 0.000 0.450 130 I N 0.878 121.658 120.570 0.351 0.000 2.813 130 I HA 0.039 4.470 4.170 0.200 -0.140 0.287 130 I C 0.207 176.653 176.117 0.548 0.000 1.196 130 I CA 1.057 62.544 61.300 0.312 0.000 1.421 130 I CB 0.317 38.372 38.000 0.092 0.000 1.365 130 I HN 0.277 8.687 8.210 0.333 0.000 0.591 131 G N 2.717 111.764 108.800 0.412 0.000 2.411 131 G HA2 0.156 4.198 3.960 0.136 0.000 0.295 131 G HA3 0.156 4.182 3.960 0.110 0.000 0.295 131 G C -2.257 172.707 174.900 0.107 0.000 1.542 131 G CA 0.128 45.359 45.100 0.219 0.000 0.814 131 G HN 0.168 8.647 8.290 0.315 0.000 0.557 132 V N 1.793 121.689 119.914 -0.030 0.000 2.425 132 V HA -0.132 4.238 4.120 -0.007 -0.254 0.276 132 V C 0.262 176.304 176.094 -0.087 0.000 1.017 132 V CA 1.063 63.334 62.300 -0.049 0.000 1.062 132 V CB -0.667 31.105 31.823 -0.085 0.000 0.997 132 V HN -0.264 7.819 8.190 -0.179 0.000 0.476 133 K N 9.635 129.953 120.400 -0.138 0.000 2.015 133 K HA -0.220 4.052 4.320 -0.081 0.000 0.215 133 K C 0.463 176.953 176.600 -0.182 0.000 1.027 133 K CA 2.032 58.229 56.287 -0.151 0.000 0.960 133 K CB 0.457 32.858 32.500 -0.165 0.000 0.798 133 K HN 0.410 8.560 8.250 -0.166 0.000 0.447 134 D N -1.910 118.310 120.400 -0.301 0.000 2.197 134 D HA -0.017 4.556 4.640 -0.111 0.000 0.212 134 D C -0.012 176.197 176.300 -0.152 0.000 0.963 134 D CA 1.712 55.601 54.000 -0.186 0.000 0.864 134 D CB 0.477 41.198 40.800 -0.131 0.000 1.009 134 D HN 0.441 8.496 8.370 -0.525 0.000 0.479 135 N N -7.776 110.788 118.700 -0.227 0.000 2.002 135 N HA -0.023 4.692 4.740 -0.043 0.000 0.222 135 N C -2.565 172.961 175.510 0.026 0.000 1.396 135 N CA 0.083 53.103 53.050 -0.049 0.000 0.725 135 N CB 1.118 39.634 38.487 0.049 0.000 1.183 135 N HN -0.239 7.824 8.380 -0.529 0.000 0.540 136 H N -4.480 114.613 119.070 0.039 0.000 2.943 136 H HA 0.449 5.005 4.556 0.000 0.000 0.323 136 H C -1.784 173.570 175.328 0.043 0.000 1.296 136 H CA -1.634 54.432 56.048 0.030 0.000 1.155 136 H CB 2.463 32.255 29.762 0.049 0.000 1.882 136 H HN -0.733 7.190 8.280 -0.596 0.000 0.553 137 L N 0.092 121.455 121.223 0.233 0.000 2.367 137 L HA -0.085 4.370 4.340 0.191 0.000 0.275 137 L C -0.852 176.176 176.870 0.263 0.000 1.129 137 L CA 0.585 55.551 54.840 0.210 0.000 0.839 137 L CB -0.064 42.104 42.059 0.180 0.000 1.133 137 L HN 0.376 8.736 8.230 0.218 0.000 0.453 138 A N 3.029 125.970 122.820 0.203 0.000 2.568 138 A HA 0.421 4.872 4.320 0.218 0.000 0.291 138 A C -2.623 175.066 177.584 0.175 0.000 1.159 138 A CA -1.126 51.031 52.037 0.200 0.000 0.679 138 A CB 3.796 22.907 19.000 0.185 0.000 1.285 138 A HN 0.832 8.985 8.150 0.184 0.107 0.428 139 L N -0.750 120.585 121.223 0.187 0.000 2.302 139 L HA 0.163 4.612 4.340 0.180 0.000 0.285 139 L C -0.734 176.244 176.870 0.180 0.000 1.090 139 L CA -0.506 54.450 54.840 0.194 0.000 0.866 139 L CB -0.427 41.768 42.059 0.227 0.000 1.244 139 L HN -0.057 8.191 8.230 0.207 0.106 0.435 140 I N 4.205 124.883 120.570 0.180 0.000 2.379 140 I HA 0.026 4.255 4.170 0.098 0.000 0.290 140 I C -0.901 175.330 176.117 0.190 0.000 1.063 140 I CA -2.331 59.057 61.300 0.147 0.000 1.351 140 I CB -0.781 37.293 38.000 0.124 0.000 1.410 140 I HN 0.477 8.812 8.210 0.207 0.000 0.505 141 K N 9.515 129.992 120.400 0.128 0.000 2.220 141 K HA 0.041 4.483 4.320 0.202 0.000 0.283 141 K C -1.437 175.246 176.600 0.138 0.000 1.098 141 K CA -0.712 55.661 56.287 0.142 0.000 0.928 141 K CB -1.241 31.299 32.500 0.066 0.000 1.214 141 K HN 0.313 8.608 8.250 0.075 0.000 0.442 142 V N 5.103 125.156 119.914 0.231 0.000 2.769 142 V HA 0.054 4.204 4.120 0.050 0.000 0.312 142 V C -2.256 173.927 176.094 0.148 0.000 1.061 142 V CA -1.584 60.778 62.300 0.104 0.000 0.931 142 V CB 3.868 35.656 31.823 -0.058 0.000 1.010 142 V HN -0.457 7.984 8.190 0.418 0.000 0.433 143 D N 2.910 123.337 120.400 0.044 0.000 2.432 143 D HA 0.128 4.848 4.640 0.132 0.000 0.258 143 D C -0.788 175.499 176.300 -0.023 0.000 1.146 143 D CA 0.185 54.218 54.000 0.054 0.000 1.015 143 D CB 2.258 43.074 40.800 0.025 0.000 1.107 143 D HN 0.131 8.503 8.370 0.003 0.000 0.529 144 S N -2.571 113.131 115.700 0.003 0.000 2.660 144 S HA 0.041 4.444 4.470 -0.112 0.000 0.227 144 S C -0.217 174.351 174.600 -0.054 0.000 0.948 144 S CA 0.850 59.023 58.200 -0.045 0.000 0.948 144 S CB 0.061 63.259 63.200 -0.004 0.000 0.779 144 S HN 0.216 8.548 8.310 0.037 0.000 0.487 145 S N -0.687 114.985 115.700 -0.047 0.000 3.299 145 S HA 0.039 4.476 4.470 -0.056 0.000 0.213 145 S C 0.646 175.223 174.600 -0.039 0.000 0.997 145 S CA 1.169 59.343 58.200 -0.043 0.000 1.189 145 S CB 0.146 63.330 63.200 -0.027 0.000 1.106 145 S HN -0.352 7.837 8.310 -0.040 0.097 0.403 146 E N 0.547 120.731 120.200 -0.026 0.000 2.333 146 E HA -0.154 4.184 4.350 -0.020 0.000 0.198 146 E C -0.610 175.971 176.600 -0.031 0.000 1.007 146 E CA 1.341 57.728 56.400 -0.021 0.000 0.845 146 E CB 0.070 29.765 29.700 -0.008 0.000 0.766 146 E HN 0.276 8.626 8.360 -0.018 0.000 0.507 147 N N -2.329 116.342 118.700 -0.047 0.000 2.710 147 N HA 0.071 4.779 4.740 -0.053 0.000 0.244 147 N C -1.166 174.285 175.510 -0.099 0.000 1.321 147 N CA -0.089 52.923 53.050 -0.062 0.000 0.758 147 N CB 0.535 38.991 38.487 -0.053 0.000 1.284 147 N HN -0.446 7.848 8.380 -0.052 0.056 0.530 148 L N -0.588 120.580 121.223 -0.093 0.000 2.408 148 L HA 0.096 4.345 4.340 -0.151 0.000 0.215 148 L C 0.361 177.165 176.870 -0.110 0.000 1.081 148 L CA 0.812 55.581 54.840 -0.118 0.000 0.840 148 L CB 0.856 42.853 42.059 -0.104 0.000 1.002 148 L HN 0.064 8.250 8.230 -0.073 0.000 0.468 149 C N 0.731 119.981 119.300 -0.083 0.000 2.183 149 C HA 0.079 4.496 4.460 -0.071 0.000 0.409 149 C C -0.755 174.190 174.990 -0.075 0.000 1.022 149 C CA -0.103 58.873 59.018 -0.071 0.000 1.367 149 C CB -1.491 26.218 27.740 -0.051 0.000 1.650 149 C HN -0.158 8.028 8.230 -0.073 0.000 0.499 150 T N 4.989 119.487 114.554 -0.093 0.000 3.103 150 T HA 0.287 4.590 4.350 -0.078 0.000 0.352 150 T C -0.016 174.616 174.700 -0.114 0.000 1.048 150 T CA -0.043 62.000 62.100 -0.096 0.000 1.175 150 T CB 1.004 69.809 68.868 -0.105 0.000 1.029 150 T HN -0.310 7.870 8.240 -0.100 0.000 0.498 151 E N 4.855 124.989 120.200 -0.109 0.000 2.204 151 E HA -0.394 3.831 4.350 -0.208 0.000 0.194 151 E C 1.101 177.629 176.600 -0.119 0.000 0.989 151 E CA 3.102 59.424 56.400 -0.129 0.000 0.824 151 E CB -0.251 29.409 29.700 -0.066 0.000 0.756 151 E HN 0.567 8.875 8.360 -0.086 0.000 0.477 152 N N -2.730 115.903 118.700 -0.111 0.000 2.309 152 N HA -0.222 4.428 4.740 -0.149 0.000 0.182 152 N C 0.486 175.872 175.510 -0.208 0.000 1.018 152 N CA 2.642 55.609 53.050 -0.139 0.000 0.876 152 N CB -0.582 37.848 38.487 -0.094 0.000 0.972 152 N HN 0.340 8.634 8.380 -0.092 0.031 0.434 153 I N -7.910 112.565 120.570 -0.158 0.000 3.810 153 I HA 0.245 4.350 4.170 -0.109 0.000 0.322 153 I C -1.188 174.838 176.117 -0.151 0.000 1.288 153 I CA -0.911 60.315 61.300 -0.123 0.000 1.143 153 I CB -0.593 37.370 38.000 -0.063 0.000 1.012 153 I HN -0.944 7.161 8.210 -0.131 0.026 0.423 154 L N 2.444 123.531 121.223 -0.227 0.000 2.257 154 L HA 0.162 4.484 4.340 -0.030 0.000 0.290 154 L C -1.747 175.016 176.870 -0.179 0.000 1.044 154 L CA -0.640 54.123 54.840 -0.128 0.000 0.810 154 L CB 0.180 42.153 42.059 -0.143 0.000 1.193 154 L HN -0.734 7.150 8.230 -0.245 0.198 0.425 155 F N 4.513 124.512 119.950 0.081 0.000 2.470 155 F HA 0.390 5.114 4.527 0.146 -0.110 0.329 155 F C -0.742 175.129 175.800 0.117 0.000 1.072 155 F CA -1.374 56.698 58.000 0.120 0.000 0.989 155 F CB 3.784 42.875 39.000 0.152 0.000 1.193 155 F HN 0.657 9.082 8.300 0.208 0.000 0.481 156 K N -0.650 119.969 120.400 0.364 0.000 2.371 156 K HA 0.415 4.868 4.320 0.221 0.000 0.251 156 K C -1.631 175.118 176.600 0.248 0.000 0.934 156 K CA -1.116 55.317 56.287 0.244 0.000 0.798 156 K CB 3.756 36.352 32.500 0.159 0.000 1.204 156 K HN 0.435 8.871 8.250 0.446 0.082 0.427 157 L N 3.406 124.757 121.223 0.214 0.000 2.322 157 L HA 0.615 5.266 4.340 0.231 -0.172 0.281 157 L C -0.089 176.888 176.870 0.179 0.000 1.014 157 L CA -1.352 53.622 54.840 0.223 0.000 0.815 157 L CB 1.888 44.112 42.059 0.274 0.000 1.247 157 L HN 0.661 9.006 8.230 0.192 0.000 0.421 158 S N 2.429 118.231 115.700 0.169 0.000 2.474 158 S HA 0.201 4.737 4.470 0.109 0.000 0.321 158 S C -0.343 174.341 174.600 0.140 0.000 1.080 158 S CA -1.466 56.812 58.200 0.129 0.000 1.106 158 S CB 1.079 64.342 63.200 0.104 0.000 0.984 158 S HN 0.247 8.665 8.310 0.181 0.000 0.464 159 E N 7.608 127.875 120.200 0.111 0.000 1.924 159 E HA 0.176 4.616 4.350 0.151 0.000 0.261 159 E C -0.251 176.393 176.600 0.073 0.000 1.088 159 E CA -0.357 56.102 56.400 0.099 0.000 0.909 159 E CB -0.525 29.199 29.700 0.040 0.000 1.112 159 E HN 0.440 8.854 8.360 0.090 0.000 0.425 160 T N 0.000 114.604 114.554 0.084 0.000 3.816 160 T HA 0.000 4.380 4.350 0.050 0.000 0.228 160 T CA 0.000 62.137 62.100 0.062 0.000 1.349 160 T CB 0.000 68.904 68.868 0.060 0.000 0.612 160 T HN 0.000 8.305 8.240 0.108 0.000 0.658