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 1itl_1_A DATA FIRST_RESID 0 DATA SEQUENCE MHKcDITLQE IIKTLNSLTE QKTLcTELTV TDIFAASKNT TEKETFcRAA DATA SEQUENCE TVLRQFYSHH EKDTRcLGAT AQQFHRHKQL IRFLKRLDRN LWGLAGLNSc DATA SEQUENCE PVKEANQSTL ENFLERLKTI MREKYSKcSS 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 M HA 0.000 4.437 4.480 -0.071 0.000 0.227 0 M C 0.000 176.296 176.300 -0.007 0.000 1.140 0 M CA 0.000 55.272 55.300 -0.046 0.000 0.988 0 M CB 0.000 32.585 32.600 -0.025 0.000 1.302 1 H N -1.903 117.075 119.070 -0.154 0.000 3.619 1 H HA 0.171 4.522 4.556 -0.341 0.000 0.273 1 H C -2.148 173.011 175.328 -0.282 0.000 1.111 1 H CA 0.496 56.406 56.048 -0.231 0.000 1.140 1 H CB 1.536 31.234 29.762 -0.106 0.000 2.400 1 H HN -0.195 8.089 8.280 0.007 0.000 0.847 2 K N -1.366 118.951 120.400 -0.138 0.000 3.529 2 K HA 0.108 4.390 4.320 -0.063 0.000 0.163 2 K C -1.054 175.539 176.600 -0.012 0.000 1.066 2 K CA -0.356 55.899 56.287 -0.054 0.000 0.748 2 K CB -0.608 31.921 32.500 0.048 0.000 0.839 2 K HN -0.302 7.894 8.250 -0.091 0.000 0.503 3 c N -0.110 118.460 118.600 -0.049 0.000 2.465 3 c HA -0.427 4.133 4.570 -0.016 0.000 0.273 3 c C 0.042 174.143 174.090 0.019 0.000 1.133 3 c CA 3.091 59.413 56.329 -0.011 0.000 1.791 3 c CB -0.332 42.169 42.510 -0.014 0.000 1.781 3 c HN -0.146 8.008 8.230 -0.128 0.000 0.395 4 D N 0.294 120.715 120.400 0.036 0.000 2.411 4 D HA 0.073 4.728 4.640 0.024 0.000 0.225 4 D C 0.769 177.098 176.300 0.048 0.000 1.156 4 D CA -0.448 53.572 54.000 0.033 0.000 0.874 4 D CB -0.025 40.786 40.800 0.020 0.000 1.034 4 D HN -0.266 8.131 8.370 0.045 0.000 0.502 5 I N 6.123 126.717 120.570 0.039 0.000 2.210 5 I HA -0.561 3.640 4.170 0.051 0.000 0.249 5 I C 1.832 177.961 176.117 0.021 0.000 1.047 5 I CA 2.610 63.931 61.300 0.036 0.000 1.323 5 I CB -0.870 37.142 38.000 0.020 0.000 1.017 5 I HN 0.420 8.648 8.210 0.031 0.000 0.427 6 T N 1.424 115.985 114.554 0.010 0.000 2.653 6 T HA -0.401 3.941 4.350 -0.014 0.000 0.268 6 T C 2.271 176.953 174.700 -0.030 0.000 1.035 6 T CA 4.069 66.163 62.100 -0.010 0.000 1.154 6 T CB -0.277 68.585 68.868 -0.010 0.000 0.862 6 T HN -0.683 7.713 8.240 0.015 -0.147 0.441 7 L N -0.437 120.780 121.223 -0.010 0.000 1.951 7 L HA -0.432 3.872 4.340 -0.060 0.000 0.222 7 L C 1.959 178.745 176.870 -0.140 0.000 1.078 7 L CA 4.096 58.918 54.840 -0.030 0.000 0.778 7 L CB -1.647 40.479 42.059 0.113 0.000 0.893 7 L HN 0.228 8.369 8.230 0.016 0.099 0.436 8 Q N -1.430 118.322 119.800 -0.080 0.000 2.103 8 Q HA -0.545 3.474 4.340 -0.537 0.000 0.213 8 Q C 2.297 178.178 176.000 -0.199 0.000 1.008 8 Q CA 3.472 59.157 55.803 -0.196 0.000 0.879 8 Q CB -0.358 28.388 28.738 0.014 0.000 0.946 8 Q HN -0.047 8.275 8.270 0.087 0.000 0.413 9 E N -0.914 119.213 120.200 -0.120 0.000 2.031 9 E HA -0.279 3.995 4.350 -0.127 0.000 0.193 9 E C 2.228 178.739 176.600 -0.149 0.000 0.994 9 E CA 2.443 58.771 56.400 -0.121 0.000 0.800 9 E CB -0.512 29.140 29.700 -0.080 0.000 0.752 9 E HN -0.847 7.467 8.360 -0.077 -0.000 0.447 10 I N -0.256 120.236 120.570 -0.129 0.000 2.068 10 I HA -0.692 3.416 4.170 -0.103 0.000 0.238 10 I C 1.873 177.897 176.117 -0.155 0.000 1.046 10 I CA 4.854 66.082 61.300 -0.120 0.000 1.306 10 I CB -0.025 37.919 38.000 -0.093 0.000 1.023 10 I HN 0.015 8.160 8.210 -0.108 0.000 0.399 11 I N -1.203 119.244 120.570 -0.205 0.000 2.094 11 I HA -0.788 3.266 4.170 -0.193 0.000 0.236 11 I C 1.681 177.674 176.117 -0.206 0.000 1.016 11 I CA 4.481 65.638 61.300 -0.240 0.000 1.294 11 I CB -0.608 37.142 38.000 -0.418 0.000 1.006 11 I HN 0.194 8.268 8.210 -0.226 0.000 0.397 12 K N -1.809 118.459 120.400 -0.222 0.000 2.059 12 K HA -0.410 3.801 4.320 -0.183 0.000 0.212 12 K C 2.829 179.277 176.600 -0.253 0.000 1.050 12 K CA 3.411 59.572 56.287 -0.210 0.000 0.927 12 K CB -0.318 32.062 32.500 -0.201 0.000 0.714 12 K HN -0.695 7.409 8.250 -0.243 0.000 0.447 13 T N 1.383 115.773 114.554 -0.274 0.000 2.652 13 T HA -0.303 3.684 4.350 -0.604 0.000 0.267 13 T C 1.770 176.343 174.700 -0.212 0.000 1.039 13 T CA 4.253 66.144 62.100 -0.349 0.000 1.153 13 T CB -0.186 68.537 68.868 -0.242 0.000 0.863 13 T HN -0.317 7.723 8.240 -0.235 0.059 0.428 14 L N 0.237 121.386 121.223 -0.123 0.000 1.994 14 L HA -0.415 3.917 4.340 -0.013 0.000 0.208 14 L C 2.068 178.912 176.870 -0.043 0.000 1.071 14 L CA 3.308 58.116 54.840 -0.053 0.000 0.745 14 L CB -0.550 41.479 42.059 -0.051 0.000 0.892 14 L HN 0.279 8.427 8.230 -0.135 0.000 0.431 15 N N -0.458 118.195 118.700 -0.078 0.000 2.064 15 N HA -0.512 4.198 4.740 -0.050 0.000 0.200 15 N C 2.193 177.688 175.510 -0.024 0.000 1.028 15 N CA 3.383 56.395 53.050 -0.063 0.000 0.880 15 N CB -0.129 38.299 38.487 -0.099 0.000 1.062 15 N HN 0.221 8.535 8.380 -0.109 0.000 0.454 16 S N -0.138 115.544 115.700 -0.030 0.000 2.363 16 S HA -0.364 4.140 4.470 0.057 0.000 0.218 16 S C 1.713 176.390 174.600 0.129 0.000 1.035 16 S CA 3.668 61.909 58.200 0.069 0.000 1.043 16 S CB 0.005 63.272 63.200 0.113 0.000 0.986 16 S HN -0.693 7.558 8.310 -0.099 0.000 0.423 17 L N -1.781 119.551 121.223 0.180 0.000 2.085 17 L HA -0.458 3.967 4.340 0.140 0.000 0.218 17 L C 2.082 178.994 176.870 0.070 0.000 1.080 17 L CA 3.309 58.229 54.840 0.134 0.000 0.776 17 L CB -0.458 41.670 42.059 0.114 0.000 0.891 17 L HN -0.681 7.667 8.230 0.196 0.000 0.437 18 T N -4.684 109.903 114.554 0.054 0.000 2.770 18 T HA -0.386 3.991 4.350 0.046 0.000 0.258 18 T C 1.765 176.486 174.700 0.035 0.000 1.039 18 T CA 2.992 65.116 62.100 0.040 0.000 1.143 18 T CB 0.000 68.883 68.868 0.025 0.000 0.866 18 T HN -0.699 7.558 8.240 0.050 0.013 0.428 19 E N 2.570 122.788 120.200 0.031 0.000 2.132 19 E HA -0.387 3.974 4.350 0.018 0.000 0.218 19 E C 1.273 177.892 176.600 0.031 0.000 1.058 19 E CA 2.843 59.259 56.400 0.026 0.000 0.882 19 E CB -0.028 29.688 29.700 0.027 0.000 0.774 19 E HN -0.398 7.979 8.360 0.028 0.000 0.467 20 Q N -1.556 118.269 119.800 0.041 0.000 2.456 20 Q HA 0.190 4.548 4.340 0.031 0.000 0.252 20 Q C -1.462 174.560 176.000 0.036 0.000 1.042 20 Q CA -1.045 54.779 55.803 0.036 0.000 0.766 20 Q CB 0.022 28.783 28.738 0.037 0.000 1.196 20 Q HN -0.484 7.816 8.270 0.052 0.001 0.504 21 K N 3.807 124.229 120.400 0.036 0.000 2.090 21 K HA 0.326 4.670 4.320 0.040 0.000 0.250 21 K C 0.052 176.676 176.600 0.040 0.000 1.004 21 K CA -0.928 55.383 56.287 0.040 0.000 0.919 21 K CB 1.443 33.969 32.500 0.043 0.000 1.045 21 K HN 0.093 8.363 8.250 0.034 0.000 0.471 22 T N -4.080 110.503 114.554 0.048 0.000 2.573 22 T HA 0.469 4.846 4.350 0.045 0.000 0.259 22 T C 0.507 175.238 174.700 0.052 0.000 0.886 22 T CA -1.844 60.287 62.100 0.052 0.000 1.110 22 T CB 2.341 71.248 68.868 0.065 0.000 1.421 22 T HN 0.193 8.465 8.240 0.053 0.000 0.523 23 L N -2.325 118.926 121.223 0.047 0.000 2.607 23 L HA 0.269 4.631 4.340 0.036 0.000 0.228 23 L C 0.182 177.074 176.870 0.037 0.000 1.123 23 L CA 0.282 55.142 54.840 0.035 0.000 0.890 23 L CB -0.249 41.821 42.059 0.018 0.000 1.103 23 L HN 0.251 8.510 8.230 0.048 0.000 0.468 24 c N -2.721 115.920 118.600 0.069 0.000 2.611 24 c HA 0.296 4.890 4.570 0.040 0.000 0.282 24 c C 1.205 175.407 174.090 0.186 0.000 1.321 24 c CA 0.396 56.789 56.329 0.108 0.000 1.747 24 c CB 0.899 43.531 42.510 0.203 0.000 2.124 24 c HN -0.247 7.951 8.230 0.080 0.080 0.531 25 T N 1.079 115.718 114.554 0.141 0.000 3.284 25 T HA -0.173 4.287 4.350 0.184 0.000 0.252 25 T C -0.096 174.706 174.700 0.170 0.000 1.144 25 T CA 2.257 64.448 62.100 0.152 0.000 1.021 25 T CB -0.906 68.015 68.868 0.088 0.000 0.984 25 T HN -0.534 7.770 8.240 0.106 0.000 0.545 26 E N 0.756 121.039 120.200 0.139 0.000 2.558 26 E HA 0.218 4.631 4.350 0.105 0.000 0.205 26 E C -0.538 176.106 176.600 0.073 0.000 1.006 26 E CA -0.353 56.105 56.400 0.096 0.000 0.961 26 E CB -0.355 29.380 29.700 0.058 0.000 1.044 26 E HN 0.296 8.598 8.360 0.125 0.133 0.465 27 L N 1.139 122.424 121.223 0.104 0.000 2.536 27 L HA 0.083 4.393 4.340 -0.049 0.000 0.242 27 L C -0.237 176.598 176.870 -0.058 0.000 1.280 27 L CA -1.193 53.631 54.840 -0.028 0.000 1.221 27 L CB -2.049 39.912 42.059 -0.163 0.000 1.449 27 L HN -0.790 7.488 8.230 0.217 0.081 0.405 28 T N 0.326 114.879 114.554 -0.002 0.000 2.517 28 T HA -0.366 4.255 4.350 0.050 -0.241 0.229 28 T C 0.031 174.687 174.700 -0.073 0.000 1.039 28 T CA 1.476 63.574 62.100 -0.003 0.000 1.186 28 T CB 0.027 68.893 68.868 -0.004 0.000 1.016 28 T HN -0.210 7.945 8.240 0.014 0.093 0.475 29 V N 2.167 122.047 119.914 -0.056 0.000 3.284 29 V HA 0.582 4.601 4.120 -0.169 0.000 0.309 29 V C -0.622 175.402 176.094 -0.117 0.000 1.190 29 V CA -3.145 59.076 62.300 -0.131 0.000 1.038 29 V CB 1.693 33.431 31.823 -0.141 0.000 1.198 29 V HN 0.672 8.871 8.190 0.014 0.000 0.465 30 T N 2.771 117.230 114.554 -0.159 0.000 2.870 30 T HA 0.058 4.501 4.350 -0.079 -0.141 0.300 30 T C 0.139 174.759 174.700 -0.132 0.000 0.989 30 T CA 1.692 63.717 62.100 -0.126 0.000 1.139 30 T CB 0.116 68.906 68.868 -0.130 0.000 0.920 30 T HN 0.159 8.287 8.240 -0.187 0.000 0.537 31 D N 9.147 129.530 120.400 -0.029 0.000 2.896 31 D HA 0.203 4.933 4.640 0.150 0.000 0.240 31 D C 0.854 177.149 176.300 -0.008 0.000 1.193 31 D CA -2.290 51.755 54.000 0.075 0.000 0.983 31 D CB -1.058 39.831 40.800 0.149 0.000 1.074 31 D HN 0.111 8.471 8.370 -0.016 0.000 0.496 32 I N -1.529 118.951 120.570 -0.150 0.000 2.367 32 I HA -0.496 3.608 4.170 -0.109 0.000 0.256 32 I C 0.534 176.550 176.117 -0.169 0.000 1.132 32 I CA 2.718 63.902 61.300 -0.193 0.000 1.397 32 I CB -1.065 36.780 38.000 -0.259 0.000 1.074 32 I HN -0.720 7.320 8.210 -0.174 0.065 0.435 33 F N -0.071 119.912 119.950 0.055 0.000 2.192 33 F HA -0.397 4.102 4.527 -0.047 0.000 0.301 33 F C 0.468 176.265 175.800 -0.004 0.000 1.079 33 F CA 2.313 60.310 58.000 -0.004 0.000 1.303 33 F CB -1.175 37.822 39.000 -0.004 0.000 1.024 33 F HN -0.640 7.332 8.300 -0.461 0.052 0.494 34 A N -4.761 118.155 122.820 0.161 0.000 2.579 34 A HA 0.123 4.498 4.320 0.092 0.000 0.273 34 A C -1.185 176.425 177.584 0.043 0.000 1.363 34 A CA 0.014 52.105 52.037 0.091 0.000 0.953 34 A CB -0.809 18.241 19.000 0.084 0.000 1.034 34 A HN -0.032 8.190 8.150 0.155 0.021 0.536 35 A N -0.648 122.188 122.820 0.027 0.000 1.633 35 A HA 0.148 4.472 4.320 0.007 0.000 0.212 35 A C 0.769 178.351 177.584 -0.002 0.000 1.823 35 A CA 1.430 53.469 52.037 0.003 0.000 1.343 35 A CB 0.714 19.705 19.000 -0.015 0.000 1.309 35 A HN -0.213 7.854 8.150 0.037 0.105 0.404 36 S N -0.314 115.379 115.700 -0.012 0.000 2.701 36 S HA -0.191 4.270 4.470 -0.016 0.000 0.220 36 S C 1.479 176.081 174.600 0.003 0.000 0.954 36 S CA 0.214 58.404 58.200 -0.017 0.000 0.936 36 S CB -0.499 62.670 63.200 -0.051 0.000 0.777 36 S HN -0.131 8.168 8.310 -0.020 0.000 0.518 37 K N 0.271 120.682 120.400 0.018 0.000 2.211 37 K HA -0.224 4.115 4.320 0.031 0.000 0.204 37 K C 0.885 177.493 176.600 0.014 0.000 1.047 37 K CA 2.252 58.553 56.287 0.024 0.000 0.935 37 K CB -0.470 32.047 32.500 0.027 0.000 0.728 37 K HN 0.359 8.467 8.250 0.019 0.154 0.452 38 N N -1.739 116.967 118.700 0.009 0.000 2.295 38 N HA 0.169 4.914 4.740 0.008 0.000 0.221 38 N C -0.870 174.644 175.510 0.005 0.000 1.129 38 N CA 0.407 53.461 53.050 0.007 0.000 0.836 38 N CB 0.537 39.027 38.487 0.005 0.000 1.040 38 N HN -0.380 7.963 8.380 0.008 0.041 0.494 39 T N -0.581 113.976 114.554 0.006 0.000 2.591 39 T HA 0.259 4.612 4.350 0.006 0.000 0.274 39 T C -1.178 173.529 174.700 0.011 0.000 0.945 39 T CA -1.671 60.432 62.100 0.006 0.000 1.087 39 T CB 1.899 70.767 68.868 0.001 0.000 1.416 39 T HN -0.473 7.678 8.240 0.007 0.092 0.514 40 T N -2.584 111.980 114.554 0.016 0.000 2.944 40 T HA 0.220 4.588 4.350 0.030 0.000 0.284 40 T C 1.037 175.764 174.700 0.045 0.000 1.010 40 T CA -1.945 60.173 62.100 0.030 0.000 1.025 40 T CB 1.823 70.710 68.868 0.031 0.000 1.079 40 T HN -0.223 8.283 8.240 0.013 -0.259 0.516 41 E N 2.267 122.516 120.200 0.081 0.000 2.065 41 E HA -0.432 3.928 4.350 0.017 0.000 0.201 41 E C 1.982 178.741 176.600 0.265 0.000 1.016 41 E CA 4.164 60.655 56.400 0.151 0.000 0.818 41 E CB -0.400 29.482 29.700 0.304 0.000 0.749 41 E HN 0.547 8.955 8.360 0.079 0.000 0.453 42 K N -2.560 117.977 120.400 0.229 0.000 2.117 42 K HA -0.400 4.148 4.320 0.177 -0.121 0.215 42 K C 2.616 179.296 176.600 0.132 0.000 1.053 42 K CA 2.910 59.292 56.287 0.158 0.000 0.935 42 K CB -1.095 31.426 32.500 0.035 0.000 0.719 42 K HN 0.403 8.752 8.250 0.165 0.000 0.460 43 E N -2.766 117.474 120.200 0.067 0.000 2.076 43 E HA -0.168 4.192 4.350 0.017 0.000 0.190 43 E C 2.232 178.827 176.600 -0.008 0.000 0.979 43 E CA 2.641 59.053 56.400 0.021 0.000 0.807 43 E CB -0.368 29.333 29.700 0.002 0.000 0.761 43 E HN -0.434 7.944 8.360 0.059 0.017 0.454 44 T N 3.728 118.243 114.554 -0.065 0.000 2.653 44 T HA -0.319 3.929 4.350 -0.170 0.000 0.268 44 T C 1.694 176.254 174.700 -0.233 0.000 1.035 44 T CA 4.840 66.809 62.100 -0.218 0.000 1.154 44 T CB -0.477 68.177 68.868 -0.355 0.000 0.862 44 T HN -0.338 7.799 8.240 -0.031 0.084 0.441 45 F N 0.202 120.150 119.950 -0.004 0.000 2.234 45 F HA -0.097 4.447 4.527 0.029 0.000 0.299 45 F C 1.973 177.760 175.800 -0.022 0.000 1.087 45 F CA 3.322 61.320 58.000 -0.003 0.000 1.340 45 F CB -0.933 38.054 39.000 -0.022 0.000 1.031 45 F HN 0.228 8.511 8.300 -0.031 -0.002 0.500 46 c N 1.292 119.963 118.600 0.118 0.000 2.432 46 c HA -0.504 4.077 4.570 0.019 0.000 0.277 46 c C 1.824 175.943 174.090 0.048 0.000 1.249 46 c CA 3.618 59.972 56.329 0.043 0.000 1.725 46 c CB -1.854 40.660 42.510 0.007 0.000 2.028 46 c HN 0.030 8.092 8.230 0.106 0.231 0.477 47 R N -0.978 119.535 120.500 0.021 0.000 2.062 47 R HA -0.259 4.083 4.340 0.003 0.000 0.229 47 R C 2.146 178.458 176.300 0.020 0.000 1.128 47 R CA 3.291 59.390 56.100 -0.002 0.000 0.960 47 R CB -0.258 30.017 30.300 -0.043 0.000 0.855 47 R HN 0.003 8.277 8.270 0.007 0.000 0.432 48 A N 0.047 122.894 122.820 0.045 0.000 1.870 48 A HA -0.462 3.949 4.320 0.153 0.000 0.219 48 A C 1.363 179.066 177.584 0.198 0.000 1.224 48 A CA 3.230 55.363 52.037 0.160 0.000 0.650 48 A CB -0.873 18.265 19.000 0.230 0.000 0.836 48 A HN 0.014 8.066 8.150 0.010 0.104 0.454 49 A N -2.007 120.944 122.820 0.219 0.000 1.870 49 A HA -0.451 4.024 4.320 0.259 0.000 0.219 49 A C 2.132 179.813 177.584 0.161 0.000 1.224 49 A CA 3.018 55.187 52.037 0.219 0.000 0.650 49 A CB -1.093 18.037 19.000 0.217 0.000 0.836 49 A HN 0.101 8.282 8.150 0.230 0.106 0.454 50 T N 1.206 115.827 114.554 0.111 0.000 2.565 50 T HA -0.475 3.914 4.350 0.065 0.000 0.265 50 T C 2.021 176.735 174.700 0.024 0.000 1.082 50 T CA 4.599 66.734 62.100 0.058 0.000 1.173 50 T CB -0.528 68.359 68.868 0.032 0.000 0.864 50 T HN -0.825 7.480 8.240 0.109 0.000 0.425 51 V N 1.483 121.397 119.914 -0.001 0.000 2.220 51 V HA -0.488 3.584 4.120 -0.079 0.000 0.250 51 V C 1.666 177.762 176.094 0.004 0.000 1.056 51 V CA 4.233 66.499 62.300 -0.057 0.000 1.016 51 V CB -0.940 30.790 31.823 -0.155 0.000 0.639 51 V HN 0.138 8.331 8.190 0.005 0.000 0.446 52 L N -0.902 120.361 121.223 0.066 0.000 1.990 52 L HA -0.428 4.042 4.340 0.217 0.000 0.213 52 L C 1.930 178.923 176.870 0.205 0.000 1.072 52 L CA 3.146 58.102 54.840 0.193 0.000 0.755 52 L CB -1.179 41.045 42.059 0.276 0.000 0.889 52 L HN 0.033 8.303 8.230 0.065 0.000 0.432 53 R N -1.397 119.187 120.500 0.141 0.000 2.143 53 R HA -0.605 3.763 4.340 0.047 0.000 0.239 53 R C 2.041 178.093 176.300 -0.414 0.000 1.126 53 R CA 3.817 59.870 56.100 -0.079 0.000 0.927 53 R CB -0.269 30.046 30.300 0.024 0.000 0.860 53 R HN 0.262 8.669 8.270 0.164 -0.038 0.433 54 Q N -2.657 117.040 119.800 -0.172 0.000 2.014 54 Q HA -0.375 3.853 4.340 -0.188 0.000 0.207 54 Q C 2.383 178.316 176.000 -0.112 0.000 0.993 54 Q CA 2.846 58.552 55.803 -0.161 0.000 0.850 54 Q CB -0.514 28.150 28.738 -0.123 0.000 0.916 54 Q HN -0.550 7.672 8.270 -0.080 0.000 0.417 55 F N 1.208 121.070 119.950 -0.146 0.000 2.037 55 F HA -0.457 4.059 4.527 -0.017 0.000 0.296 55 F C 2.080 177.921 175.800 0.068 0.000 1.132 55 F CA 3.254 61.247 58.000 -0.012 0.000 1.211 55 F CB -0.549 38.487 39.000 0.061 0.000 0.951 55 F HN -0.188 8.164 8.300 0.086 0.000 0.503 56 Y N -4.102 116.443 120.300 0.408 0.000 2.145 56 Y HA -0.521 4.196 4.550 0.277 0.000 0.286 56 Y C 1.764 177.778 175.900 0.189 0.000 1.145 56 Y CA 1.567 59.810 58.100 0.239 0.000 1.148 56 Y CB -1.261 37.253 38.460 0.089 0.000 0.981 56 Y HN -0.251 8.258 8.280 0.381 0.000 0.507 57 S N -0.916 114.506 115.700 -0.463 0.000 2.387 57 S HA -0.429 4.057 4.470 0.027 0.000 0.230 57 S C 1.953 176.528 174.600 -0.041 0.000 1.035 57 S CA 3.498 61.553 58.200 -0.242 0.000 1.014 57 S CB -0.071 62.830 63.200 -0.499 0.000 0.836 57 S HN -0.323 7.212 8.310 -1.291 0.000 0.466 58 H N -0.219 118.764 119.070 -0.145 0.000 2.415 58 H HA -0.061 4.419 4.556 -0.127 0.000 0.297 58 H C 1.748 177.004 175.328 -0.121 0.000 1.048 58 H CA 2.653 58.594 56.048 -0.178 0.000 1.365 58 H CB 1.037 30.605 29.762 -0.325 0.000 1.421 58 H HN -0.074 8.177 8.280 -0.020 0.017 0.533 59 H N -1.500 117.732 119.070 0.270 0.000 2.547 59 H HA 0.085 4.771 4.556 0.217 0.000 0.266 59 H C 1.851 177.318 175.328 0.232 0.000 0.988 59 H CA 0.916 57.117 56.048 0.255 0.000 1.147 59 H CB -0.162 29.811 29.762 0.351 0.000 1.365 59 H HN -0.409 7.999 8.280 0.214 0.000 0.589 60 E N 0.273 120.642 120.200 0.281 0.000 2.108 60 E HA -0.386 4.109 4.350 0.243 0.000 0.203 60 E C 0.264 176.951 176.600 0.145 0.000 1.022 60 E CA 3.123 59.646 56.400 0.205 0.000 0.823 60 E CB -0.166 29.611 29.700 0.128 0.000 0.744 60 E HN -0.563 7.887 8.360 0.235 0.051 0.456 61 K N -4.024 116.434 120.400 0.095 0.000 3.082 61 K HA 0.139 4.484 4.320 0.043 0.000 0.203 61 K C -1.163 175.469 176.600 0.053 0.000 1.177 61 K CA -0.250 56.068 56.287 0.051 0.000 1.041 61 K CB -0.698 31.815 32.500 0.022 0.000 1.312 61 K HN -0.411 7.880 8.250 0.086 0.010 0.526 62 D N 0.621 121.071 120.400 0.084 0.000 2.346 62 D HA -0.087 4.626 4.640 0.121 0.000 0.206 62 D C 0.164 176.473 176.300 0.014 0.000 1.001 62 D CA 0.403 54.464 54.000 0.101 0.000 0.871 62 D CB 0.845 41.765 40.800 0.200 0.000 0.943 62 D HN -0.341 8.018 8.370 0.093 0.067 0.518 63 T N -2.067 112.475 114.554 -0.020 0.000 2.810 63 T HA -0.381 3.936 4.350 -0.056 0.000 0.413 63 T C -0.563 174.131 174.700 -0.011 0.000 0.774 63 T CA 1.694 63.784 62.100 -0.018 0.000 3.235 63 T CB -1.570 67.323 68.868 0.042 0.000 1.190 63 T HN 0.212 8.376 8.240 -0.015 0.067 0.399 64 R N -0.482 119.986 120.500 -0.054 0.000 2.306 64 R HA 0.226 4.559 4.340 -0.013 0.000 0.183 64 R C 1.425 177.686 176.300 -0.064 0.000 0.937 64 R CA 1.609 57.685 56.100 -0.039 0.000 1.118 64 R CB 1.101 31.381 30.300 -0.034 0.000 1.224 64 R HN -0.571 7.766 8.270 -0.106 -0.131 0.597 65 c N -0.205 118.315 118.600 -0.133 0.000 2.485 65 c HA -0.092 4.431 4.570 -0.077 0.000 0.277 65 c C 0.449 174.447 174.090 -0.153 0.000 1.376 65 c CA 0.989 57.234 56.329 -0.140 0.000 1.759 65 c CB -0.647 41.751 42.510 -0.187 0.000 1.970 65 c HN -0.423 7.928 8.230 -0.172 -0.224 0.509 66 L N -5.771 115.300 121.223 -0.253 0.000 2.653 66 L HA 0.244 4.521 4.340 -0.105 0.000 0.232 66 L C -0.562 176.346 176.870 0.063 0.000 1.169 66 L CA -0.661 54.066 54.840 -0.189 0.000 0.951 66 L CB -1.165 40.625 42.059 -0.449 0.000 1.181 66 L HN -0.324 7.717 8.230 -0.314 0.000 0.460 67 G N -1.663 107.176 108.800 0.065 0.000 4.713 67 G HA2 0.137 4.227 3.960 0.217 0.000 0.318 67 G HA3 0.137 4.160 3.960 0.105 0.000 0.318 67 G C -1.180 173.761 174.900 0.068 0.000 1.435 67 G CA 0.048 45.224 45.100 0.126 0.000 0.965 67 G HN -0.760 7.411 8.290 -0.005 0.115 0.542 68 A N 1.155 124.023 122.820 0.079 0.000 1.938 68 A HA 0.027 4.367 4.320 0.034 0.000 0.207 68 A C -0.156 177.457 177.584 0.048 0.000 1.292 68 A CA 1.847 53.915 52.037 0.051 0.000 0.700 68 A CB 0.606 19.637 19.000 0.052 0.000 0.947 68 A HN -0.204 8.019 8.150 0.121 0.000 0.476 69 T N -3.579 111.014 114.554 0.064 0.000 3.769 69 T HA 0.102 4.467 4.350 0.026 0.000 0.271 69 T C -0.728 173.993 174.700 0.036 0.000 0.931 69 T CA 0.583 62.708 62.100 0.042 0.000 1.159 69 T CB 0.325 69.215 68.868 0.038 0.000 1.083 69 T HN -0.567 7.731 8.240 0.096 0.000 0.418 70 A N -0.199 122.665 122.820 0.073 0.000 1.920 70 A HA -0.039 4.291 4.320 0.016 0.000 0.204 70 A C -0.108 177.577 177.584 0.168 0.000 1.850 70 A CA 1.496 53.574 52.037 0.068 0.000 1.593 70 A CB -0.525 18.487 19.000 0.020 0.000 1.470 70 A HN -0.354 7.853 8.150 0.095 0.000 0.377 71 Q N 0.114 119.992 119.800 0.129 0.000 2.002 71 Q HA -0.384 4.049 4.340 0.155 0.000 0.204 71 Q C 1.405 177.508 176.000 0.173 0.000 0.988 71 Q CA 3.590 59.476 55.803 0.138 0.000 0.843 71 Q CB -0.594 28.192 28.738 0.080 0.000 0.908 71 Q HN 0.492 8.816 8.270 0.090 0.000 0.420 72 Q N -1.707 118.179 119.800 0.142 0.000 2.045 72 Q HA -0.270 4.133 4.340 0.106 0.000 0.206 72 Q C 2.000 178.106 176.000 0.178 0.000 0.991 72 Q CA 2.592 58.473 55.803 0.131 0.000 0.851 72 Q CB -0.985 27.810 28.738 0.096 0.000 0.911 72 Q HN 0.450 8.789 8.270 0.116 0.000 0.418 73 F N 1.474 121.462 119.950 0.063 0.000 2.032 73 F HA -0.413 4.204 4.527 0.044 -0.064 0.297 73 F C 2.266 178.117 175.800 0.085 0.000 1.125 73 F CA 3.417 61.448 58.000 0.052 0.000 1.202 73 F CB -0.491 38.515 39.000 0.010 0.000 0.958 73 F HN -0.021 8.455 8.300 0.295 0.000 0.491 74 H N -1.079 118.203 119.070 0.353 0.000 2.352 74 H HA -0.346 4.335 4.556 0.209 0.000 0.299 74 H C 2.605 177.942 175.328 0.016 0.000 1.097 74 H CA 3.876 60.038 56.048 0.190 0.000 1.311 74 H CB 0.155 30.026 29.762 0.182 0.000 1.377 74 H HN -0.548 8.083 8.280 0.585 0.000 0.504 75 R N -1.188 119.415 120.500 0.171 0.000 2.073 75 R HA -0.385 3.959 4.340 0.006 0.000 0.234 75 R C 2.119 178.405 176.300 -0.025 0.000 1.134 75 R CA 3.396 59.523 56.100 0.045 0.000 0.952 75 R CB -0.113 30.219 30.300 0.053 0.000 0.850 75 R HN -0.026 8.291 8.270 0.208 0.077 0.433 76 H N 0.046 119.069 119.070 -0.079 0.000 2.319 76 H HA -0.348 4.154 4.556 -0.090 0.000 0.297 76 H C 1.739 176.968 175.328 -0.165 0.000 1.097 76 H CA 3.893 59.870 56.048 -0.117 0.000 1.285 76 H CB 0.240 29.925 29.762 -0.129 0.000 1.368 76 H HN 0.204 8.554 8.280 0.117 0.000 0.495 77 K N -1.025 119.227 120.400 -0.247 0.000 2.034 77 K HA -0.529 3.601 4.320 -0.318 0.000 0.214 77 K C 2.472 178.868 176.600 -0.341 0.000 1.051 77 K CA 3.990 60.103 56.287 -0.289 0.000 0.931 77 K CB -0.233 32.142 32.500 -0.208 0.000 0.715 77 K HN -0.550 7.621 8.250 -0.133 0.000 0.446 78 Q N -1.761 117.840 119.800 -0.332 0.000 2.045 78 Q HA -0.392 3.570 4.340 -0.630 0.000 0.206 78 Q C 2.630 178.140 176.000 -0.817 0.000 0.991 78 Q CA 3.076 58.505 55.803 -0.624 0.000 0.851 78 Q CB -0.096 28.296 28.738 -0.576 0.000 0.911 78 Q HN -0.739 7.408 8.270 -0.206 0.000 0.418 79 L N -0.316 120.588 121.223 -0.531 0.000 1.978 79 L HA -0.466 3.703 4.340 -0.286 0.000 0.218 79 L C 2.044 178.720 176.870 -0.323 0.000 1.075 79 L CA 3.865 58.484 54.840 -0.369 0.000 0.767 79 L CB -0.642 41.246 42.059 -0.284 0.000 0.890 79 L HN -0.429 7.554 8.230 -0.411 0.000 0.434 80 I N -2.581 117.758 120.570 -0.386 0.000 2.113 80 I HA -0.646 3.452 4.170 -0.120 0.000 0.242 80 I C 2.057 178.061 176.117 -0.188 0.000 1.057 80 I CA 3.483 64.651 61.300 -0.221 0.000 1.314 80 I CB -1.692 36.182 38.000 -0.210 0.000 1.022 80 I HN -0.210 7.670 8.210 -0.550 0.000 0.408 81 R N -1.544 118.824 120.500 -0.219 0.000 2.115 81 R HA -0.505 3.763 4.340 -0.121 0.000 0.239 81 R C 2.703 179.045 176.300 0.070 0.000 1.133 81 R CA 3.995 60.031 56.100 -0.107 0.000 0.935 81 R CB -0.157 30.088 30.300 -0.092 0.000 0.853 81 R HN -0.514 7.581 8.270 -0.292 0.000 0.433 82 F N -1.709 118.159 119.950 -0.137 0.000 2.095 82 F HA -0.243 4.224 4.527 -0.101 0.000 0.298 82 F C 2.454 178.179 175.800 -0.126 0.000 1.104 82 F CA 1.137 59.069 58.000 -0.114 0.000 1.232 82 F CB -1.197 37.749 39.000 -0.090 0.000 0.987 82 F HN -0.277 7.957 8.300 -0.111 0.000 0.475 83 L N -1.433 119.817 121.223 0.046 0.000 1.971 83 L HA -0.613 3.759 4.340 0.052 0.000 0.215 83 L C 1.919 178.733 176.870 -0.095 0.000 1.072 83 L CA 3.697 58.538 54.840 0.002 0.000 0.758 83 L CB -0.699 41.363 42.059 0.005 0.000 0.889 83 L HN 0.593 8.836 8.230 0.021 0.000 0.433 84 K N -1.454 118.679 120.400 -0.446 0.000 2.009 84 K HA -0.455 3.313 4.320 -0.919 0.000 0.210 84 K C 1.834 178.285 176.600 -0.248 0.000 1.049 84 K CA 3.553 59.374 56.287 -0.778 0.000 0.929 84 K CB -0.247 31.578 32.500 -1.125 0.000 0.714 84 K HN -0.143 7.844 8.250 -0.438 0.000 0.440 85 R N -0.872 119.538 120.500 -0.150 0.000 2.133 85 R HA -0.393 3.906 4.340 -0.068 0.000 0.245 85 R C 2.520 178.794 176.300 -0.042 0.000 1.137 85 R CA 3.441 59.501 56.100 -0.067 0.000 0.947 85 R CB -0.147 30.137 30.300 -0.027 0.000 0.865 85 R HN -0.067 8.112 8.270 -0.152 0.000 0.437 86 L N -3.447 117.763 121.223 -0.021 0.000 1.988 86 L HA -0.307 4.024 4.340 -0.016 0.000 0.207 86 L C 1.233 178.139 176.870 0.060 0.000 1.071 86 L CA 3.660 58.507 54.840 0.010 0.000 0.744 86 L CB -0.593 41.484 42.059 0.030 0.000 0.893 86 L HN 0.083 8.300 8.230 -0.017 0.003 0.433 87 D N -0.245 120.215 120.400 0.100 0.000 2.160 87 D HA -0.542 4.226 4.640 0.214 0.000 0.189 87 D C 1.926 178.323 176.300 0.161 0.000 1.003 87 D CA 4.128 58.234 54.000 0.178 0.000 0.846 87 D CB -0.017 40.939 40.800 0.260 0.000 0.949 87 D HN -0.101 8.318 8.370 0.082 0.000 0.446 88 R N -1.166 119.393 120.500 0.098 0.000 2.122 88 R HA -0.504 3.884 4.340 0.081 0.000 0.236 88 R C 2.538 178.897 176.300 0.098 0.000 1.129 88 R CA 3.495 59.638 56.100 0.071 0.000 0.925 88 R CB -0.108 30.195 30.300 0.005 0.000 0.850 88 R HN -0.062 8.240 8.270 0.053 0.000 0.431 89 N N -1.149 117.586 118.700 0.059 0.000 2.043 89 N HA -0.276 4.496 4.740 0.054 0.000 0.193 89 N C 2.437 177.992 175.510 0.076 0.000 1.037 89 N CA 2.870 55.951 53.050 0.051 0.000 0.851 89 N CB 0.066 38.554 38.487 0.002 0.000 1.027 89 N HN -0.807 7.592 8.380 0.032 0.000 0.422 90 L N 1.371 122.633 121.223 0.064 0.000 2.040 90 L HA -0.488 3.789 4.340 -0.105 0.000 0.228 90 L C 1.101 177.977 176.870 0.010 0.000 1.092 90 L CA 3.957 58.802 54.840 0.008 0.000 0.805 90 L CB -0.241 41.887 42.059 0.115 0.000 0.905 90 L HN 0.196 8.468 8.230 0.069 0.000 0.443 91 W N -1.371 119.911 121.300 -0.030 0.000 2.275 91 W HA -0.531 4.135 4.660 0.010 0.000 0.321 91 W C 1.559 178.048 176.519 -0.051 0.000 1.269 91 W CA 3.797 61.133 57.345 -0.015 0.000 1.274 91 W CB -0.491 28.975 29.460 0.010 0.000 1.141 91 W HN -0.412 7.951 8.180 0.304 -0.000 0.493 92 G N -2.921 106.089 108.800 0.351 0.000 2.586 92 G HA2 -0.525 3.662 3.960 0.379 0.000 0.218 92 G HA3 -0.525 3.526 3.960 0.153 0.000 0.218 92 G C 0.893 175.758 174.900 -0.059 0.000 1.216 92 G CA 2.211 47.432 45.100 0.201 0.000 0.786 92 G HN -0.161 8.254 8.290 0.371 0.097 0.583 93 L N 1.230 122.362 121.223 -0.152 0.000 1.990 93 L HA -0.493 3.737 4.340 -0.183 0.000 0.213 93 L C 2.276 178.952 176.870 -0.323 0.000 1.072 93 L CA 2.839 57.511 54.840 -0.279 0.000 0.755 93 L CB -0.466 41.293 42.059 -0.500 0.000 0.889 93 L HN -0.810 7.348 8.230 -0.120 0.000 0.432 94 A N -3.964 118.612 122.820 -0.407 0.000 1.870 94 A HA -0.400 3.852 4.320 -0.113 0.000 0.219 94 A C 1.869 179.287 177.584 -0.277 0.000 1.224 94 A CA 2.554 54.423 52.037 -0.280 0.000 0.650 94 A CB 0.020 18.837 19.000 -0.305 0.000 0.836 94 A HN -0.225 7.663 8.150 -0.436 0.000 0.454 95 G N -3.860 104.673 108.800 -0.444 0.000 2.284 95 G HA2 -0.378 3.393 3.960 -0.316 0.000 0.230 95 G HA3 -0.378 3.456 3.960 -0.210 0.000 0.230 95 G C -0.331 174.312 174.900 -0.428 0.000 1.021 95 G CA 1.116 46.003 45.100 -0.356 0.000 0.619 95 G HN 0.021 7.947 8.290 -0.607 0.000 0.510 96 L N -0.867 120.082 121.223 -0.456 0.000 2.657 96 L HA 0.387 4.605 4.340 -0.204 0.000 0.152 96 L C -0.602 175.999 176.870 -0.448 0.000 1.773 96 L CA -1.159 53.489 54.840 -0.320 0.000 3.024 96 L CB 0.812 42.773 42.059 -0.164 0.000 3.023 96 L HN -0.265 7.605 8.230 -0.435 0.098 0.780 97 N N -1.739 116.848 118.700 -0.189 0.000 2.591 97 N HA 0.011 4.892 4.740 0.235 0.000 0.275 97 N C -0.500 175.118 175.510 0.181 0.000 0.863 97 N CA 0.407 53.537 53.050 0.132 0.000 1.019 97 N CB 1.694 40.358 38.487 0.294 0.000 1.674 97 N HN 0.107 8.417 8.380 -0.116 0.000 1.001 98 S N -1.452 114.307 115.700 0.098 0.000 2.567 98 S HA 0.195 4.721 4.470 0.094 0.000 0.270 98 S C -1.768 172.861 174.600 0.048 0.000 1.152 98 S CA -0.093 58.163 58.200 0.093 0.000 0.835 98 S CB 1.174 64.446 63.200 0.120 0.000 1.115 98 S HN -0.471 7.877 8.310 0.063 0.000 0.459 99 c N 1.561 120.183 118.600 0.037 0.000 3.173 99 c HA 0.398 4.979 4.570 0.018 0.000 0.310 99 c C -2.200 171.896 174.090 0.010 0.000 1.306 99 c CA -1.981 54.359 56.329 0.018 0.000 1.426 99 c CB 2.071 44.585 42.510 0.007 0.000 1.800 99 c HN -0.007 8.250 8.230 0.045 0.000 0.470 100 P HA -0.022 4.395 4.420 -0.006 0.000 0.271 100 P C -2.043 175.247 177.300 -0.016 0.000 1.244 100 P CA -0.707 62.389 63.100 -0.007 0.000 0.793 100 P CB 0.787 32.482 31.700 -0.008 0.000 0.984 101 V N 0.280 120.178 119.914 -0.026 0.000 2.448 101 V HA 0.168 4.264 4.120 -0.039 0.000 0.295 101 V C -0.802 175.267 176.094 -0.041 0.000 1.025 101 V CA -0.977 61.299 62.300 -0.039 0.000 0.859 101 V CB 1.976 33.768 31.823 -0.052 0.000 0.988 101 V HN -0.028 8.146 8.190 -0.026 0.000 0.431 102 K N 9.285 129.661 120.400 -0.041 0.000 2.579 102 K HA 0.335 4.634 4.320 -0.035 0.000 0.225 102 K C -0.833 175.743 176.600 -0.040 0.000 0.992 102 K CA -0.943 55.322 56.287 -0.036 0.000 1.018 102 K CB -0.103 32.381 32.500 -0.027 0.000 1.249 102 K HN 0.288 8.512 8.250 -0.043 0.000 0.489 103 E N 2.760 122.933 120.200 -0.046 0.000 2.892 103 E HA -0.329 3.987 4.350 -0.057 0.000 0.273 103 E C -0.307 176.274 176.600 -0.031 0.000 0.921 103 E CA 1.209 57.581 56.400 -0.046 0.000 0.968 103 E CB 0.278 29.951 29.700 -0.045 0.000 0.941 103 E HN 0.149 8.480 8.360 -0.048 0.000 0.492 104 A N 3.969 126.773 122.820 -0.027 0.000 3.453 104 A HA 0.080 4.396 4.320 -0.007 0.000 0.262 104 A C -2.012 175.576 177.584 0.007 0.000 1.026 104 A CA -0.619 51.413 52.037 -0.009 0.000 0.938 104 A CB 0.355 19.349 19.000 -0.009 0.000 1.246 104 A HN 0.122 8.251 8.150 -0.035 0.000 0.546 105 N N -2.816 115.886 118.700 0.003 0.000 6.126 105 N HA -0.347 4.398 4.740 0.008 0.000 0.400 105 N C -2.303 173.216 175.510 0.015 0.000 1.215 105 N CA 0.122 53.181 53.050 0.015 0.000 2.114 105 N CB -0.160 38.347 38.487 0.034 0.000 0.683 105 N HN -0.223 8.424 8.380 -0.007 -0.271 0.547 106 Q N -1.054 118.760 119.800 0.023 0.000 2.301 106 Q HA 0.848 5.370 4.340 0.007 -0.178 0.267 106 Q C -0.650 175.389 176.000 0.065 0.000 1.035 106 Q CA -0.837 54.980 55.803 0.024 0.000 0.856 106 Q CB 2.333 31.074 28.738 0.006 0.000 1.337 106 Q HN 0.215 8.500 8.270 0.025 0.000 0.450 107 S N 1.475 117.221 115.700 0.077 0.000 2.532 107 S HA 0.301 4.860 4.470 0.148 0.000 0.299 107 S C -0.794 173.888 174.600 0.138 0.000 1.105 107 S CA -1.959 56.329 58.200 0.146 0.000 1.018 107 S CB 1.763 65.117 63.200 0.258 0.000 1.021 107 S HN 0.934 9.160 8.310 0.038 0.106 0.483 108 T N 8.028 122.669 114.554 0.145 0.000 2.992 108 T HA 0.149 4.579 4.350 0.133 0.000 0.299 108 T C 0.737 175.555 174.700 0.197 0.000 1.027 108 T CA -0.890 61.295 62.100 0.143 0.000 1.001 108 T CB -0.915 68.016 68.868 0.105 0.000 1.005 108 T HN 0.588 8.912 8.240 0.139 0.000 0.599 109 L N 7.492 128.872 121.223 0.260 0.000 2.411 109 L HA -0.599 3.943 4.340 0.336 0.000 0.234 109 L C 0.513 177.524 176.870 0.235 0.000 1.140 109 L CA 4.194 59.203 54.840 0.283 0.000 0.850 109 L CB -0.175 42.021 42.059 0.229 0.000 0.970 109 L HN 0.035 8.428 8.230 0.271 0.000 0.441 110 E N -1.707 118.589 120.200 0.160 0.000 2.113 110 E HA -0.661 3.748 4.350 0.098 0.000 0.210 110 E C 1.759 178.436 176.600 0.129 0.000 1.040 110 E CA 3.562 60.033 56.400 0.117 0.000 0.847 110 E CB -0.241 29.513 29.700 0.089 0.000 0.755 110 E HN -0.426 8.013 8.360 0.150 0.011 0.459 111 N N -0.745 118.044 118.700 0.148 0.000 2.025 111 N HA -0.307 4.482 4.740 0.081 0.000 0.194 111 N C 1.895 177.519 175.510 0.189 0.000 1.044 111 N CA 2.961 56.093 53.050 0.137 0.000 0.851 111 N CB -0.419 38.155 38.487 0.146 0.000 1.036 111 N HN -0.219 8.252 8.380 0.152 0.000 0.422 112 F N 1.267 121.312 119.950 0.159 0.000 2.045 112 F HA -0.445 4.342 4.527 0.434 0.000 0.297 112 F C 1.872 177.805 175.800 0.221 0.000 1.114 112 F CA 3.396 61.558 58.000 0.269 0.000 1.207 112 F CB -0.144 38.989 39.000 0.222 0.000 0.964 112 F HN -0.738 7.808 8.300 0.411 0.000 0.486 113 L N -2.934 118.397 121.223 0.179 0.000 1.955 113 L HA -0.599 3.734 4.340 -0.011 0.000 0.213 113 L C 2.121 178.971 176.870 -0.034 0.000 1.072 113 L CA 3.486 58.353 54.840 0.045 0.000 0.755 113 L CB -0.787 41.333 42.059 0.101 0.000 0.888 113 L HN 0.244 8.679 8.230 0.342 0.000 0.432 114 E N -2.024 118.173 120.200 -0.005 0.000 2.113 114 E HA -0.522 3.809 4.350 -0.032 0.000 0.210 114 E C 2.876 179.413 176.600 -0.105 0.000 1.040 114 E CA 3.513 59.889 56.400 -0.039 0.000 0.847 114 E CB -0.553 29.136 29.700 -0.018 0.000 0.755 114 E HN -0.059 8.326 8.360 0.042 0.000 0.459 115 R N -1.612 118.784 120.500 -0.173 0.000 2.070 115 R HA -0.323 3.848 4.340 -0.281 0.000 0.232 115 R C 2.383 178.507 176.300 -0.293 0.000 1.138 115 R CA 2.974 58.872 56.100 -0.336 0.000 0.936 115 R CB -0.178 29.703 30.300 -0.697 0.000 0.839 115 R HN -0.238 7.954 8.270 -0.128 0.002 0.429 116 L N -0.500 120.567 121.223 -0.260 0.000 2.010 116 L HA -0.460 3.854 4.340 -0.043 0.000 0.219 116 L C 1.362 178.205 176.870 -0.046 0.000 1.077 116 L CA 3.714 58.491 54.840 -0.106 0.000 0.773 116 L CB -0.412 41.566 42.059 -0.135 0.000 0.892 116 L HN -0.153 7.895 8.230 -0.304 0.000 0.436 117 K N -2.364 117.997 120.400 -0.065 0.000 1.987 117 K HA -0.481 3.809 4.320 -0.050 0.000 0.216 117 K C 2.029 178.597 176.600 -0.053 0.000 1.051 117 K CA 3.825 60.079 56.287 -0.055 0.000 0.942 117 K CB -0.233 32.233 32.500 -0.056 0.000 0.722 117 K HN 0.194 8.395 8.250 -0.083 0.000 0.444 118 T N 1.118 115.632 114.554 -0.067 0.000 2.592 118 T HA -0.366 3.958 4.350 -0.042 0.000 0.267 118 T C 1.922 176.600 174.700 -0.037 0.000 1.060 118 T CA 5.326 67.391 62.100 -0.058 0.000 1.167 118 T CB -0.405 68.412 68.868 -0.085 0.000 0.863 118 T HN -0.376 7.814 8.240 -0.082 0.000 0.431 119 I N 0.890 121.432 120.570 -0.047 0.000 2.053 119 I HA -0.697 3.469 4.170 -0.008 0.000 0.236 119 I C 1.558 177.701 176.117 0.044 0.000 1.038 119 I CA 4.331 65.633 61.300 0.002 0.000 1.304 119 I CB -0.244 37.771 38.000 0.025 0.000 1.023 119 I HN -0.147 8.011 8.210 -0.087 0.000 0.395 120 M N -2.780 116.850 119.600 0.049 0.000 2.151 120 M HA -0.537 3.977 4.480 0.057 0.000 0.256 120 M C 2.529 178.860 176.300 0.051 0.000 1.072 120 M CA 2.976 58.298 55.300 0.037 0.000 1.090 120 M CB -1.494 31.097 32.600 -0.016 0.000 1.294 120 M HN -0.422 7.896 8.290 0.048 0.000 0.415 121 R N -1.591 118.920 120.500 0.020 0.000 2.097 121 R HA -0.477 3.920 4.340 0.094 0.000 0.236 121 R C 2.203 178.572 176.300 0.114 0.000 1.135 121 R CA 3.983 60.122 56.100 0.066 0.000 0.934 121 R CB -0.150 30.158 30.300 0.012 0.000 0.846 121 R HN 0.062 8.325 8.270 -0.012 0.000 0.431 122 E N -1.602 118.634 120.200 0.061 0.000 2.136 122 E HA -0.352 4.022 4.350 0.041 0.000 0.208 122 E C 1.642 178.278 176.600 0.060 0.000 1.035 122 E CA 2.775 59.203 56.400 0.047 0.000 0.838 122 E CB -0.319 29.396 29.700 0.025 0.000 0.748 122 E HN -0.034 8.347 8.360 0.035 0.000 0.459 123 K N -2.945 117.500 120.400 0.075 0.000 2.021 123 K HA -0.263 4.084 4.320 0.045 0.000 0.205 123 K C 1.915 178.567 176.600 0.086 0.000 1.047 123 K CA 2.771 59.099 56.287 0.069 0.000 0.943 123 K CB 0.270 32.812 32.500 0.071 0.000 0.725 123 K HN -0.833 7.458 8.250 0.077 0.006 0.439 124 Y N 1.634 121.929 120.300 -0.008 0.000 2.038 124 Y HA -0.462 4.077 4.550 -0.019 0.000 0.266 124 Y C 1.744 177.645 175.900 0.001 0.000 1.220 124 Y CA 3.244 61.334 58.100 -0.016 0.000 1.107 124 Y CB 0.096 38.535 38.460 -0.034 0.000 0.932 124 Y HN 0.140 8.553 8.280 0.221 0.000 0.500 125 S N -3.209 112.491 115.700 0.001 0.000 2.685 125 S HA 0.018 4.387 4.470 -0.169 0.000 0.240 125 S C -0.696 173.890 174.600 -0.023 0.000 0.967 125 S CA 1.371 59.539 58.200 -0.052 0.000 1.009 125 S CB -0.207 63.034 63.200 0.068 0.000 0.776 125 S HN -0.313 8.105 8.310 0.179 0.000 0.467 126 K N 0.456 120.838 120.400 -0.029 0.000 2.606 126 K HA 0.209 4.601 4.320 -0.014 -0.079 0.199 126 K C -0.118 176.467 176.600 -0.025 0.000 1.403 126 K CA 0.983 57.261 56.287 -0.015 0.000 1.011 126 K CB 1.471 33.973 32.500 0.005 0.000 1.623 126 K HN -0.020 8.030 8.250 -0.043 0.175 0.512 127 c N -0.255 118.330 118.600 -0.026 0.000 2.422 127 c HA -0.052 4.508 4.570 -0.016 0.000 0.279 127 c C 1.387 175.451 174.090 -0.043 0.000 1.305 127 c CA 1.546 57.860 56.329 -0.025 0.000 1.757 127 c CB -1.141 41.360 42.510 -0.014 0.000 1.962 127 c HN -0.005 8.213 8.230 -0.019 0.000 0.499 128 S N 0.880 116.535 115.700 -0.075 0.000 2.315 128 S HA -0.027 4.418 4.470 -0.069 -0.017 0.196 128 S C -0.196 174.367 174.600 -0.062 0.000 1.045 128 S CA 2.229 60.377 58.200 -0.087 0.000 1.055 128 S CB 0.740 63.839 63.200 -0.168 0.000 0.963 128 S HN -0.099 8.129 8.310 -0.091 0.028 0.439 129 S N 0.000 115.663 115.700 -0.062 0.000 2.498 129 S HA 0.000 4.441 4.470 -0.048 0.000 0.327 129 S CA 0.000 58.168 58.200 -0.053 0.000 1.107 129 S CB 0.000 63.152 63.200 -0.079 0.000 0.593 129 S HN 0.000 8.265 8.310 -0.075 0.000 0.517