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 1iti_1_A DATA FIRST_RESID 1 DATA SEQUENCE EAEAHKcDIT LQEIIKTLNS LTEQKTLcTE LTVTDIFAAS KDTTEKETFc DATA SEQUENCE RAATVLRQFY SHHEKDTRcL GATAQQFHRH KQLIRFLKRL DRNLWGLAGL DATA SEQUENCE NScPVKEADQ STLENFLERL KTIMREKYSK cSS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 4.382 4.350 0.054 0.000 0.291 1 E C 0.000 176.623 176.600 0.039 0.000 1.382 1 E CA 0.000 56.423 56.400 0.039 0.000 0.976 1 E CB 0.000 29.718 29.700 0.030 0.000 0.812 2 A N 1.104 123.936 122.820 0.019 0.000 2.728 2 A HA 0.000 4.316 4.320 -0.007 0.000 0.179 2 A C -0.201 177.367 177.584 -0.028 0.000 1.066 2 A CA 0.817 52.850 52.037 -0.006 0.000 0.950 2 A CB 0.238 19.228 19.000 -0.018 0.000 0.840 2 A HN -0.054 8.106 8.150 0.016 0.000 0.565 3 E N -4.626 115.525 120.200 -0.081 0.000 2.398 3 E HA 0.034 4.206 4.350 -0.296 0.000 0.280 3 E C -1.849 174.582 176.600 -0.282 0.000 1.122 3 E CA -0.511 55.724 56.400 -0.275 0.000 0.873 3 E CB 1.498 31.011 29.700 -0.312 0.000 1.294 3 E HN -0.179 8.144 8.360 -0.062 0.000 0.435 4 A N -0.619 121.910 122.820 -0.485 0.000 2.461 4 A HA -0.003 4.221 4.320 -0.161 0.000 0.149 4 A C -1.674 175.804 177.584 -0.177 0.000 1.814 4 A CA 0.222 52.137 52.037 -0.204 0.000 1.337 4 A CB 0.626 19.601 19.000 -0.041 0.000 1.556 4 A HN 0.404 7.871 8.150 -1.139 0.000 0.392 5 H N -0.433 118.623 119.070 -0.022 0.000 3.216 5 H HA 0.024 4.558 4.556 -0.037 0.000 0.263 5 H C 0.362 175.670 175.328 -0.034 0.000 1.601 5 H CA -1.042 54.988 56.048 -0.030 0.000 1.509 5 H CB -2.242 27.506 29.762 -0.025 0.000 1.759 5 H HN 0.182 7.719 8.280 -1.238 0.000 0.533 6 K N 3.703 124.076 120.400 -0.046 0.000 2.773 6 K HA -0.118 4.154 4.320 -0.081 0.000 0.222 6 K C -0.551 176.032 176.600 -0.029 0.000 0.985 6 K CA -0.142 56.111 56.287 -0.057 0.000 1.126 6 K CB -1.677 30.788 32.500 -0.058 0.000 0.919 6 K HN -0.166 8.038 8.250 -0.040 0.022 0.487 7 c N 0.139 118.743 118.600 0.006 0.000 2.409 7 c HA -0.178 4.340 4.570 -0.086 0.000 0.398 7 c C 0.345 174.437 174.090 0.003 0.000 1.507 7 c CA -0.018 56.300 56.329 -0.018 0.000 1.460 7 c CB -1.489 41.036 42.510 0.025 0.000 2.472 7 c HN -0.402 7.700 8.230 0.059 0.164 0.614 8 D N 3.591 123.982 120.400 -0.015 0.000 2.342 8 D HA -0.093 4.545 4.640 -0.003 0.000 0.260 8 D C 0.499 176.830 176.300 0.052 0.000 1.278 8 D CA 0.555 54.558 54.000 0.006 0.000 0.910 8 D CB 0.462 41.252 40.800 -0.016 0.000 1.079 8 D HN 0.023 8.361 8.370 -0.053 0.000 0.496 9 I N 6.977 127.575 120.570 0.046 0.000 2.850 9 I HA -0.335 3.886 4.170 0.086 0.000 0.266 9 I C 0.168 176.315 176.117 0.050 0.000 1.257 9 I CA 1.649 62.984 61.300 0.060 0.000 1.465 9 I CB 0.151 38.177 38.000 0.043 0.000 1.091 9 I HN 0.107 8.336 8.210 0.030 0.000 0.467 10 T N 2.147 116.720 114.554 0.031 0.000 2.812 10 T HA -0.291 4.070 4.350 0.017 0.000 0.264 10 T C 1.718 176.434 174.700 0.026 0.000 1.042 10 T CA 4.418 66.527 62.100 0.015 0.000 1.140 10 T CB -0.513 68.346 68.868 -0.015 0.000 0.870 10 T HN -0.628 7.713 8.240 0.021 -0.089 0.445 11 L N -0.294 120.960 121.223 0.052 0.000 2.349 11 L HA -0.326 4.035 4.340 0.035 0.000 0.220 11 L C 2.072 178.987 176.870 0.075 0.000 1.130 11 L CA 2.554 57.449 54.840 0.093 0.000 0.791 11 L CB -1.141 41.053 42.059 0.224 0.000 0.918 11 L HN -0.573 7.688 8.230 0.051 0.000 0.444 12 Q N 0.173 120.024 119.800 0.084 0.000 2.013 12 Q HA -0.288 4.001 4.340 -0.085 0.000 0.195 12 Q C 1.765 177.758 176.000 -0.011 0.000 0.974 12 Q CA 3.465 59.276 55.803 0.012 0.000 0.826 12 Q CB 0.078 28.854 28.738 0.063 0.000 0.895 12 Q HN -0.414 7.741 8.270 0.104 0.177 0.448 13 E N -0.187 120.022 120.200 0.014 0.000 2.273 13 E HA -0.315 4.043 4.350 0.013 0.000 0.198 13 E C 2.669 179.280 176.600 0.018 0.000 1.002 13 E CA 2.690 59.100 56.400 0.017 0.000 0.828 13 E CB -0.742 28.974 29.700 0.026 0.000 0.747 13 E HN -0.494 7.883 8.360 0.028 0.000 0.491 14 I N 0.079 120.657 120.570 0.013 0.000 2.162 14 I HA -0.418 3.775 4.170 0.038 0.000 0.238 14 I C 1.665 177.781 176.117 -0.003 0.000 1.076 14 I CA 3.972 65.284 61.300 0.019 0.000 1.353 14 I CB 0.283 38.295 38.000 0.020 0.000 1.063 14 I HN -0.387 7.786 8.210 0.012 0.044 0.408 15 I N 0.090 120.635 120.570 -0.041 0.000 2.145 15 I HA -0.667 3.467 4.170 -0.061 0.000 0.244 15 I C 1.855 177.932 176.117 -0.067 0.000 1.075 15 I CA 4.624 65.877 61.300 -0.079 0.000 1.332 15 I CB -0.452 37.444 38.000 -0.173 0.000 1.033 15 I HN -0.655 7.527 8.210 -0.046 0.000 0.410 16 K N -1.347 119.018 120.400 -0.058 0.000 2.097 16 K HA -0.339 3.945 4.320 -0.058 0.000 0.206 16 K C 2.114 178.696 176.600 -0.029 0.000 1.049 16 K CA 4.320 60.581 56.287 -0.043 0.000 0.933 16 K CB -0.322 32.164 32.500 -0.024 0.000 0.717 16 K HN -0.411 7.804 8.250 -0.059 0.000 0.442 17 T N 1.746 116.301 114.554 0.002 0.000 2.708 17 T HA -0.302 4.080 4.350 0.054 0.000 0.266 17 T C 1.793 176.458 174.700 -0.057 0.000 1.037 17 T CA 4.922 67.038 62.100 0.027 0.000 1.146 17 T CB -0.618 68.309 68.868 0.098 0.000 0.865 17 T HN -0.841 7.300 8.240 0.008 0.104 0.435 18 L N 0.214 121.413 121.223 -0.040 0.000 2.042 18 L HA -0.555 3.753 4.340 -0.053 0.000 0.210 18 L C 1.872 178.681 176.870 -0.102 0.000 1.076 18 L CA 3.356 58.161 54.840 -0.058 0.000 0.749 18 L CB -0.761 41.278 42.059 -0.033 0.000 0.893 18 L HN 0.137 8.356 8.230 -0.018 0.000 0.432 19 N N -0.731 117.912 118.700 -0.096 0.000 2.104 19 N HA -0.289 4.396 4.740 -0.091 0.000 0.190 19 N C 2.730 178.152 175.510 -0.147 0.000 1.024 19 N CA 2.670 55.659 53.050 -0.102 0.000 0.853 19 N CB -0.808 37.629 38.487 -0.082 0.000 1.008 19 N HN -0.400 7.930 8.380 -0.079 0.002 0.424 20 S N 1.278 116.861 115.700 -0.194 0.000 2.383 20 S HA -0.314 4.027 4.470 -0.215 0.000 0.229 20 S C 1.907 176.250 174.600 -0.429 0.000 1.030 20 S CA 4.024 62.038 58.200 -0.311 0.000 1.002 20 S CB -0.078 62.873 63.200 -0.415 0.000 0.829 20 S HN -0.497 7.641 8.310 -0.159 0.076 0.467 21 L N 0.235 121.206 121.223 -0.421 0.000 2.027 21 L HA -0.282 3.787 4.340 -0.451 0.000 0.206 21 L C 2.307 179.064 176.870 -0.187 0.000 1.074 21 L CA 2.984 57.619 54.840 -0.342 0.000 0.745 21 L CB -0.240 41.683 42.059 -0.228 0.000 0.898 21 L HN -0.533 7.376 8.230 -0.352 0.109 0.433 22 T N -1.642 112.828 114.554 -0.139 0.000 2.737 22 T HA -0.358 3.951 4.350 -0.067 0.000 0.269 22 T C 1.559 176.208 174.700 -0.085 0.000 1.040 22 T CA 3.358 65.405 62.100 -0.088 0.000 1.142 22 T CB -0.709 68.115 68.868 -0.074 0.000 0.861 22 T HN -0.126 8.027 8.240 -0.145 0.000 0.456 23 E N -0.209 119.927 120.200 -0.107 0.000 2.153 23 E HA -0.238 4.074 4.350 -0.063 0.000 0.194 23 E C -0.072 176.482 176.600 -0.076 0.000 0.988 23 E CA 1.591 57.940 56.400 -0.085 0.000 0.811 23 E CB 0.087 29.732 29.700 -0.093 0.000 0.746 23 E HN -0.568 7.699 8.360 -0.135 0.011 0.466 24 Q N -0.959 118.781 119.800 -0.101 0.000 2.243 24 Q HA 0.050 4.362 4.340 -0.047 0.000 0.252 24 Q C -1.034 174.942 176.000 -0.040 0.000 0.909 24 Q CA -0.248 55.514 55.803 -0.068 0.000 0.922 24 Q CB 1.211 29.895 28.738 -0.090 0.000 1.215 24 Q HN -0.427 7.612 8.270 -0.144 0.145 0.427 25 K N 3.983 124.375 120.400 -0.013 0.000 2.668 25 K HA 0.293 4.617 4.320 0.005 0.000 0.246 25 K C -0.780 175.835 176.600 0.024 0.000 0.976 25 K CA -0.504 55.786 56.287 0.005 0.000 0.902 25 K CB 1.387 33.888 32.500 0.001 0.000 1.172 25 K HN 0.256 8.501 8.250 -0.008 0.000 0.452 26 T N -1.704 112.875 114.554 0.041 0.000 2.919 26 T HA 0.302 4.683 4.350 0.052 0.000 0.282 26 T C 1.334 176.068 174.700 0.058 0.000 1.020 26 T CA -2.519 59.616 62.100 0.059 0.000 0.994 26 T CB 2.578 71.500 68.868 0.090 0.000 1.180 26 T HN -0.141 8.125 8.240 0.044 0.000 0.566 27 L N -3.123 118.134 121.223 0.057 0.000 2.456 27 L HA 0.150 4.511 4.340 0.035 0.000 0.224 27 L C 0.965 177.859 176.870 0.040 0.000 1.148 27 L CA 1.441 56.306 54.840 0.041 0.000 0.825 27 L CB -0.932 41.145 42.059 0.030 0.000 0.937 27 L HN 0.217 8.485 8.230 0.063 0.000 0.450 28 c N -0.029 118.611 118.600 0.067 0.000 2.443 28 c HA -0.108 4.446 4.570 -0.027 0.000 0.290 28 c C 2.014 176.183 174.090 0.133 0.000 1.476 28 c CA 1.468 57.839 56.329 0.071 0.000 1.772 28 c CB -2.632 39.971 42.510 0.154 0.000 1.714 28 c HN -0.111 8.104 8.230 0.088 0.067 0.562 29 T N 0.516 115.128 114.554 0.097 0.000 2.978 29 T HA -0.175 4.240 4.350 0.109 0.000 0.262 29 T C 1.318 176.059 174.700 0.069 0.000 1.063 29 T CA 3.013 65.165 62.100 0.087 0.000 1.140 29 T CB -0.683 68.218 68.868 0.055 0.000 0.886 29 T HN -0.325 7.877 8.240 0.075 0.083 0.470 30 E N 0.036 120.264 120.200 0.047 0.000 2.401 30 E HA -0.249 4.124 4.350 0.038 0.000 0.199 30 E C 0.050 176.672 176.600 0.038 0.000 1.023 30 E CA 1.151 57.572 56.400 0.035 0.000 0.859 30 E CB -0.459 29.254 29.700 0.022 0.000 0.780 30 E HN -0.640 7.644 8.360 0.042 0.101 0.523 31 L N -0.723 120.527 121.223 0.045 0.000 2.426 31 L HA -0.005 4.347 4.340 0.020 0.000 0.271 31 L C -0.180 176.757 176.870 0.112 0.000 1.169 31 L CA 0.363 55.233 54.840 0.049 0.000 0.836 31 L CB 0.296 42.336 42.059 -0.032 0.000 1.112 31 L HN -1.000 7.080 8.230 0.055 0.183 0.465 32 T N 0.525 115.140 114.554 0.101 0.000 2.749 32 T HA 0.268 4.768 4.350 0.078 -0.104 0.287 32 T C 0.108 174.868 174.700 0.100 0.000 0.970 32 T CA -1.643 60.509 62.100 0.087 0.000 0.980 32 T CB 0.166 69.071 68.868 0.062 0.000 0.924 32 T HN -0.081 8.210 8.240 0.086 0.000 0.456 33 V N 1.718 121.660 119.914 0.046 0.000 3.336 33 V HA 0.450 4.618 4.120 0.081 0.000 0.314 33 V C -0.903 175.160 176.094 -0.051 0.000 1.088 33 V CA -3.161 59.127 62.300 -0.021 0.000 1.033 33 V CB 0.605 32.265 31.823 -0.272 0.000 1.181 33 V HN 0.574 8.774 8.190 0.018 0.000 0.449 34 T N 2.277 116.779 114.554 -0.087 0.000 2.780 34 T HA -0.046 4.299 4.350 -0.009 0.000 0.294 34 T C -0.420 174.274 174.700 -0.011 0.000 0.949 34 T CA 0.595 62.670 62.100 -0.042 0.000 1.074 34 T CB 0.383 69.221 68.868 -0.051 0.000 0.910 34 T HN 0.038 8.207 8.240 -0.119 0.000 0.501 35 D N 4.305 124.742 120.400 0.062 0.000 2.339 35 D HA -0.075 4.757 4.640 0.320 0.000 0.245 35 D C 0.034 176.351 176.300 0.028 0.000 1.115 35 D CA -0.679 53.412 54.000 0.152 0.000 0.917 35 D CB 1.548 42.443 40.800 0.157 0.000 1.192 35 D HN 0.097 8.497 8.370 0.051 0.000 0.428 36 I N -6.238 114.272 120.570 -0.100 0.000 4.433 36 I HA 0.188 4.255 4.170 -0.171 0.000 0.322 36 I C 0.634 176.511 176.117 -0.401 0.000 1.284 36 I CA 0.193 61.300 61.300 -0.323 0.000 1.269 36 I CB 1.025 38.725 38.000 -0.499 0.000 1.219 36 I HN -0.231 7.941 8.210 -0.064 0.000 0.436 37 F N -0.538 119.426 119.950 0.023 0.000 2.780 37 F HA 0.002 4.509 4.527 -0.034 0.000 0.299 37 F C 0.876 176.672 175.800 -0.005 0.000 1.146 37 F CA 0.927 58.915 58.000 -0.020 0.000 1.428 37 F CB -1.040 37.927 39.000 -0.055 0.000 1.115 37 F HN -0.209 8.065 8.300 -0.397 -0.212 0.583 38 A N -1.875 121.019 122.820 0.123 0.000 2.259 38 A HA 0.027 4.405 4.320 0.097 0.000 0.208 38 A C -0.466 177.145 177.584 0.045 0.000 1.201 38 A CA 0.186 52.274 52.037 0.086 0.000 0.824 38 A CB -0.999 18.046 19.000 0.076 0.000 0.838 38 A HN -0.566 7.682 8.150 0.079 -0.050 0.485 39 A N -2.365 120.471 122.820 0.027 0.000 3.019 39 A HA 0.161 4.491 4.320 0.016 0.000 0.202 39 A C -1.598 175.986 177.584 -0.000 0.000 0.924 39 A CA -0.097 51.945 52.037 0.009 0.000 1.156 39 A CB 0.268 19.265 19.000 -0.004 0.000 1.265 39 A HN -0.690 7.373 8.150 0.025 0.102 0.526 40 S N -0.236 115.475 115.700 0.018 0.000 2.422 40 S HA 0.184 4.648 4.470 -0.011 0.000 0.298 40 S C -0.371 174.237 174.600 0.013 0.000 1.118 40 S CA -0.443 57.764 58.200 0.011 0.000 1.083 40 S CB 0.061 63.287 63.200 0.045 0.000 0.971 40 S HN -0.066 8.268 8.310 0.041 0.000 0.478 41 K N 6.014 126.416 120.400 0.003 0.000 2.678 41 K HA 0.165 4.489 4.320 0.007 0.000 0.240 41 K C -0.059 176.541 176.600 0.000 0.000 1.508 41 K CA 0.546 56.835 56.287 0.004 0.000 0.824 41 K CB 0.843 33.344 32.500 0.003 0.000 1.893 41 K HN 0.238 8.486 8.250 -0.004 0.000 0.366 42 D N -2.527 117.872 120.400 -0.002 0.000 2.340 42 D HA 0.077 4.716 4.640 -0.001 0.000 0.220 42 D C -0.264 176.033 176.300 -0.006 0.000 1.039 42 D CA 0.045 54.044 54.000 -0.002 0.000 0.866 42 D CB -0.107 40.692 40.800 -0.001 0.000 0.913 42 D HN 0.069 8.438 8.370 -0.002 0.000 0.523 43 T N -1.085 113.462 114.554 -0.010 0.000 2.853 43 T HA -0.076 4.266 4.350 -0.014 0.000 0.298 43 T C 0.645 175.331 174.700 -0.023 0.000 0.978 43 T CA 0.284 62.373 62.100 -0.019 0.000 1.152 43 T CB 0.571 69.420 68.868 -0.031 0.000 0.914 43 T HN -0.609 7.558 8.240 -0.009 0.067 0.539 44 T N 2.658 117.199 114.554 -0.021 0.000 2.771 44 T HA 0.029 4.369 4.350 -0.017 0.000 0.290 44 T C 1.160 175.828 174.700 -0.053 0.000 1.005 44 T CA -1.840 60.248 62.100 -0.020 0.000 0.944 44 T CB 1.244 70.112 68.868 -0.001 0.000 1.147 44 T HN -0.298 7.933 8.240 -0.015 0.000 0.534 45 E N -0.420 119.753 120.200 -0.045 0.000 2.153 45 E HA -0.384 3.788 4.350 -0.296 0.000 0.194 45 E C 2.046 178.573 176.600 -0.121 0.000 0.988 45 E CA 3.331 59.644 56.400 -0.146 0.000 0.811 45 E CB -0.273 29.455 29.700 0.048 0.000 0.746 45 E HN 0.345 8.702 8.360 -0.005 0.000 0.466 46 K N -1.287 119.155 120.400 0.070 0.000 1.971 46 K HA -0.353 4.156 4.320 0.314 0.000 0.221 46 K C 2.473 179.113 176.600 0.068 0.000 1.050 46 K CA 3.099 59.471 56.287 0.142 0.000 0.967 46 K CB -0.585 31.950 32.500 0.059 0.000 0.733 46 K HN -0.365 7.903 8.250 0.057 0.016 0.445 47 E N -3.429 116.774 120.200 0.006 0.000 2.333 47 E HA -0.262 4.106 4.350 0.031 0.000 0.200 47 E C 2.379 178.949 176.600 -0.050 0.000 1.010 47 E CA 2.699 59.098 56.400 -0.002 0.000 0.841 47 E CB -0.529 29.165 29.700 -0.011 0.000 0.757 47 E HN -0.199 8.162 8.360 0.001 0.000 0.508 48 T N 2.717 117.175 114.554 -0.160 0.000 2.770 48 T HA -0.233 3.985 4.350 -0.221 0.000 0.263 48 T C 1.942 176.495 174.700 -0.245 0.000 1.039 48 T CA 3.918 65.848 62.100 -0.283 0.000 1.142 48 T CB -0.579 68.026 68.868 -0.439 0.000 0.868 48 T HN -0.523 7.441 8.240 -0.170 0.173 0.435 49 F N 0.610 120.600 119.950 0.066 0.000 2.234 49 F HA -0.143 4.456 4.527 0.120 0.000 0.299 49 F C 1.922 177.797 175.800 0.126 0.000 1.087 49 F CA 3.530 61.587 58.000 0.095 0.000 1.340 49 F CB -1.182 37.858 39.000 0.067 0.000 1.031 49 F HN -0.353 7.696 8.300 -0.418 0.000 0.500 50 c N 1.738 120.498 118.600 0.267 0.000 2.455 50 c HA -0.533 4.312 4.570 0.458 0.000 0.281 50 c C 1.561 175.787 174.090 0.226 0.000 1.237 50 c CA 3.675 60.188 56.329 0.306 0.000 1.726 50 c CB -1.367 41.289 42.510 0.243 0.000 2.068 50 c HN -0.162 8.176 8.230 0.202 0.014 0.466 51 R N 0.350 120.916 120.500 0.110 0.000 2.113 51 R HA -0.433 3.938 4.340 0.053 0.000 0.244 51 R C 2.362 178.699 176.300 0.063 0.000 1.142 51 R CA 3.535 59.660 56.100 0.043 0.000 0.953 51 R CB -0.450 29.819 30.300 -0.052 0.000 0.860 51 R HN -0.268 8.046 8.270 0.074 0.000 0.438 52 A N -1.405 121.467 122.820 0.086 0.000 1.892 52 A HA -0.383 4.075 4.320 0.231 0.000 0.218 52 A C 1.528 179.240 177.584 0.214 0.000 1.188 52 A CA 3.123 55.279 52.037 0.199 0.000 0.631 52 A CB -0.682 18.477 19.000 0.266 0.000 0.822 52 A HN -0.437 7.744 8.150 0.051 -0.001 0.447 53 A N -2.397 120.567 122.820 0.239 0.000 1.877 53 A HA -0.323 4.143 4.320 0.243 0.000 0.216 53 A C 2.112 179.778 177.584 0.137 0.000 1.186 53 A CA 3.181 55.359 52.037 0.234 0.000 0.620 53 A CB -0.801 18.393 19.000 0.324 0.000 0.822 53 A HN -0.121 8.113 8.150 0.268 0.076 0.443 54 T N 1.456 116.073 114.554 0.104 0.000 2.653 54 T HA -0.461 3.878 4.350 -0.018 0.000 0.268 54 T C 2.002 176.686 174.700 -0.026 0.000 1.035 54 T CA 4.333 66.442 62.100 0.016 0.000 1.154 54 T CB -0.670 68.208 68.868 0.016 0.000 0.862 54 T HN 0.014 8.343 8.240 0.149 0.000 0.441 55 V N 1.646 121.549 119.914 -0.019 0.000 2.223 55 V HA -0.475 3.590 4.120 -0.091 0.000 0.244 55 V C 1.481 177.549 176.094 -0.043 0.000 1.045 55 V CA 4.030 66.284 62.300 -0.076 0.000 1.000 55 V CB -0.636 31.090 31.823 -0.162 0.000 0.635 55 V HN -0.401 7.799 8.190 0.015 -0.001 0.445 56 L N -2.986 118.239 121.223 0.004 0.000 2.137 56 L HA -0.582 3.814 4.340 0.094 0.000 0.213 56 L C 2.212 179.124 176.870 0.071 0.000 1.085 56 L CA 3.002 57.922 54.840 0.132 0.000 0.760 56 L CB -1.064 41.138 42.059 0.239 0.000 0.893 56 L HN -0.525 7.715 8.230 0.017 0.000 0.434 57 R N -0.437 120.031 120.500 -0.053 0.000 2.082 57 R HA -0.399 3.642 4.340 -0.498 0.000 0.228 57 R C 2.343 178.330 176.300 -0.522 0.000 1.140 57 R CA 3.602 59.502 56.100 -0.333 0.000 0.920 57 R CB 0.151 30.362 30.300 -0.149 0.000 0.828 57 R HN 0.289 8.435 8.270 0.013 0.132 0.430 58 Q N -3.680 115.933 119.800 -0.312 0.000 2.561 58 Q HA -0.231 3.896 4.340 -0.354 0.000 0.217 58 Q C 2.508 178.286 176.000 -0.371 0.000 0.980 58 Q CA 2.259 57.829 55.803 -0.389 0.000 0.927 58 Q CB -0.772 27.699 28.738 -0.446 0.000 0.980 58 Q HN -0.477 7.659 8.270 -0.224 0.000 0.525 59 F N 3.884 123.606 119.950 -0.380 0.000 2.085 59 F HA -0.144 4.275 4.527 -0.180 0.000 0.284 59 F C 0.603 176.375 175.800 -0.048 0.000 1.127 59 F CA 2.709 60.620 58.000 -0.148 0.000 1.164 59 F CB 1.553 40.565 39.000 0.019 0.000 1.035 59 F HN -0.515 7.542 8.300 -0.152 0.151 0.481 60 Y N -5.095 115.390 120.300 0.308 0.000 2.578 60 Y HA -0.136 4.492 4.550 0.130 0.000 0.297 60 Y C 1.012 176.958 175.900 0.077 0.000 1.176 60 Y CA 0.296 58.506 58.100 0.182 0.000 1.315 60 Y CB -0.788 37.809 38.460 0.229 0.000 1.031 60 Y HN -0.388 8.017 8.280 0.207 0.000 0.524 61 S N 0.012 115.471 115.700 -0.401 0.000 2.441 61 S HA -0.062 4.406 4.470 -0.003 0.000 0.224 61 S C 0.665 175.229 174.600 -0.059 0.000 1.043 61 S CA 2.817 60.916 58.200 -0.168 0.000 0.948 61 S CB 0.632 63.691 63.200 -0.235 0.000 0.810 61 S HN -0.523 7.338 8.310 -0.622 0.076 0.504 62 H N 0.654 119.514 119.070 -0.349 0.000 2.451 62 H HA 0.096 4.522 4.556 -0.218 0.000 0.294 62 H C 2.416 177.559 175.328 -0.308 0.000 1.028 62 H CA 2.809 58.652 56.048 -0.342 0.000 1.349 62 H CB 0.722 30.209 29.762 -0.459 0.000 1.444 62 H HN -0.778 7.408 8.280 -0.157 0.000 0.538 63 H N -1.157 117.860 119.070 -0.088 0.000 2.299 63 H HA -0.173 4.313 4.556 -0.115 0.000 0.302 63 H C 2.454 177.767 175.328 -0.024 0.000 1.078 63 H CA 2.926 58.894 56.048 -0.134 0.000 1.323 63 H CB -0.270 29.285 29.762 -0.344 0.000 1.381 63 H HN -0.113 7.836 8.280 -0.552 0.000 0.498 64 E N -1.123 119.183 120.200 0.177 0.000 2.253 64 E HA -0.315 4.245 4.350 0.351 0.000 0.202 64 E C 0.552 177.205 176.600 0.089 0.000 1.014 64 E CA 2.538 59.066 56.400 0.214 0.000 0.823 64 E CB -0.329 29.507 29.700 0.226 0.000 0.736 64 E HN 0.288 8.744 8.360 0.160 0.000 0.478 65 K N -5.118 115.298 120.400 0.028 0.000 2.323 65 K HA -0.011 4.311 4.320 0.003 0.000 0.197 65 K C -0.216 176.375 176.600 -0.016 0.000 1.043 65 K CA 0.235 56.514 56.287 -0.013 0.000 0.997 65 K CB 0.270 32.727 32.500 -0.071 0.000 0.807 65 K HN -0.774 7.347 8.250 0.010 0.135 0.497 66 D N -0.522 119.878 120.400 -0.000 0.000 2.304 66 D HA 0.005 4.641 4.640 -0.007 0.000 0.250 66 D C 0.512 176.809 176.300 -0.005 0.000 1.107 66 D CA 0.435 54.440 54.000 0.008 0.000 0.885 66 D CB 1.574 42.406 40.800 0.052 0.000 1.192 66 D HN -0.217 8.025 8.370 0.016 0.137 0.436 67 T N 4.315 118.862 114.554 -0.012 0.000 4.029 67 T HA -0.034 4.289 4.350 -0.045 0.000 0.226 67 T C -0.366 174.318 174.700 -0.026 0.000 0.838 67 T CA 0.060 62.145 62.100 -0.025 0.000 0.907 67 T CB -1.740 67.121 68.868 -0.011 0.000 1.296 67 T HN 0.444 8.680 8.240 -0.007 0.000 0.711 68 R N 0.459 120.940 120.500 -0.031 0.000 2.064 68 R HA 0.189 4.517 4.340 -0.019 0.000 0.210 68 R C 0.481 176.757 176.300 -0.040 0.000 1.221 68 R CA 1.897 57.979 56.100 -0.030 0.000 1.055 68 R CB 0.822 31.101 30.300 -0.034 0.000 0.946 68 R HN 0.063 8.218 8.270 -0.030 0.097 0.459 69 c N -1.926 116.644 118.600 -0.050 0.000 2.613 69 c HA 0.165 4.754 4.570 0.030 0.000 0.273 69 c C 1.879 175.883 174.090 -0.144 0.000 1.304 69 c CA -0.030 56.304 56.329 0.008 0.000 1.702 69 c CB -1.333 41.292 42.510 0.193 0.000 1.792 69 c HN 0.225 8.425 8.230 -0.050 0.000 0.588 70 L N -0.691 120.386 121.223 -0.242 0.000 2.102 70 L HA -0.132 3.906 4.340 -0.502 0.000 0.202 70 L C 1.130 177.984 176.870 -0.027 0.000 1.076 70 L CA 1.599 56.282 54.840 -0.261 0.000 0.761 70 L CB 0.385 42.346 42.059 -0.163 0.000 0.921 70 L HN -0.168 7.956 8.230 -0.162 0.009 0.444 71 G N -3.459 105.339 108.800 -0.005 0.000 2.525 71 G HA2 -0.435 3.536 3.960 0.019 0.000 0.248 71 G HA3 -0.435 3.552 3.960 0.045 0.000 0.248 71 G C -0.977 173.952 174.900 0.048 0.000 1.238 71 G CA 0.482 45.600 45.100 0.031 0.000 0.926 71 G HN -0.549 7.725 8.290 -0.027 0.000 0.574 72 A N 1.034 123.886 122.820 0.052 0.000 2.010 72 A HA 0.314 4.652 4.320 0.031 0.000 0.193 72 A C 0.183 177.792 177.584 0.042 0.000 1.659 72 A CA 0.522 52.581 52.037 0.036 0.000 1.175 72 A CB 1.286 20.295 19.000 0.014 0.000 1.301 72 A HN 0.433 8.614 8.150 0.053 0.000 0.448 73 T N 0.300 114.889 114.554 0.058 0.000 2.724 73 T HA -0.183 4.191 4.350 0.039 0.000 0.324 73 T C 0.588 175.346 174.700 0.097 0.000 1.071 73 T CA -0.416 61.721 62.100 0.062 0.000 1.061 73 T CB 0.263 69.172 68.868 0.067 0.000 0.990 73 T HN -0.434 7.840 8.240 0.058 0.000 0.543 74 A N 0.517 123.389 122.820 0.087 0.000 1.997 74 A HA -0.057 4.338 4.320 0.125 0.000 0.212 74 A C 1.800 179.504 177.584 0.200 0.000 1.178 74 A CA 2.127 54.237 52.037 0.121 0.000 0.698 74 A CB -0.178 18.858 19.000 0.061 0.000 0.842 74 A HN 0.365 8.553 8.150 0.064 0.000 0.458 75 Q N -2.146 117.743 119.800 0.149 0.000 2.172 75 Q HA -0.350 4.091 4.340 0.169 0.000 0.200 75 Q C 1.813 177.912 176.000 0.166 0.000 0.964 75 Q CA 2.552 58.444 55.803 0.148 0.000 0.855 75 Q CB -0.686 28.108 28.738 0.093 0.000 0.918 75 Q HN 0.561 8.898 8.270 0.111 0.000 0.444 76 Q N -0.616 119.283 119.800 0.165 0.000 2.212 76 Q HA -0.171 4.248 4.340 0.132 0.000 0.199 76 Q C 1.887 178.016 176.000 0.214 0.000 0.950 76 Q CA 2.253 58.151 55.803 0.159 0.000 0.863 76 Q CB -0.524 28.288 28.738 0.123 0.000 0.944 76 Q HN 0.141 8.485 8.270 0.152 0.017 0.465 77 F N 1.502 121.517 119.950 0.109 0.000 2.095 77 F HA -0.415 4.155 4.527 0.072 0.000 0.298 77 F C 1.290 177.218 175.800 0.214 0.000 1.104 77 F CA 3.751 61.818 58.000 0.112 0.000 1.232 77 F CB 0.051 39.087 39.000 0.061 0.000 0.987 77 F HN -0.764 7.666 8.300 0.351 0.081 0.475 78 H N -0.569 118.595 119.070 0.157 0.000 2.307 78 H HA -0.332 4.195 4.556 -0.049 0.000 0.303 78 H C 2.042 177.380 175.328 0.016 0.000 1.073 78 H CA 2.831 58.910 56.048 0.052 0.000 1.338 78 H CB 0.569 30.412 29.762 0.135 0.000 1.389 78 H HN -0.660 7.905 8.280 0.475 0.000 0.503 79 R N -1.887 118.697 120.500 0.140 0.000 2.133 79 R HA -0.484 3.828 4.340 -0.047 0.000 0.247 79 R C 2.113 178.458 176.300 0.074 0.000 1.151 79 R CA 3.735 59.860 56.100 0.042 0.000 0.971 79 R CB -0.026 30.307 30.300 0.055 0.000 0.866 79 R HN -0.470 7.911 8.270 0.185 0.000 0.447 80 H N -0.515 118.555 119.070 0.001 0.000 2.326 80 H HA -0.238 4.332 4.556 0.024 0.000 0.301 80 H C 1.975 177.282 175.328 -0.035 0.000 1.081 80 H CA 3.780 59.816 56.048 -0.020 0.000 1.334 80 H CB 0.113 29.836 29.762 -0.066 0.000 1.385 80 H HN -0.011 8.368 8.280 0.189 0.014 0.504 81 K N -1.634 118.756 120.400 -0.017 0.000 2.020 81 K HA -0.485 3.784 4.320 -0.084 0.000 0.212 81 K C 2.483 179.043 176.600 -0.066 0.000 1.050 81 K CA 3.767 60.011 56.287 -0.070 0.000 0.929 81 K CB -0.584 31.876 32.500 -0.066 0.000 0.714 81 K HN -0.581 7.619 8.250 0.023 0.064 0.443 82 Q N -1.526 118.286 119.800 0.020 0.000 2.152 82 Q HA -0.303 4.014 4.340 -0.038 0.000 0.206 82 Q C 2.276 178.323 176.000 0.078 0.000 0.985 82 Q CA 3.140 58.954 55.803 0.018 0.000 0.863 82 Q CB -0.197 28.567 28.738 0.044 0.000 0.904 82 Q HN -0.359 7.964 8.270 0.089 0.000 0.422 83 L N -0.644 120.604 121.223 0.041 0.000 1.976 83 L HA -0.350 4.153 4.340 0.271 0.000 0.209 83 L C 2.121 179.006 176.870 0.025 0.000 1.071 83 L CA 2.920 57.810 54.840 0.084 0.000 0.746 83 L CB -0.093 41.940 42.059 -0.044 0.000 0.890 83 L HN -0.720 7.378 8.230 -0.034 0.111 0.432 84 I N -2.266 118.219 120.570 -0.141 0.000 2.185 84 I HA -0.586 3.580 4.170 -0.007 0.000 0.246 84 I C 2.435 178.469 176.117 -0.138 0.000 1.088 84 I CA 2.719 63.959 61.300 -0.101 0.000 1.347 84 I CB -1.801 36.133 38.000 -0.112 0.000 1.041 84 I HN -0.436 7.582 8.210 -0.321 0.000 0.415 85 R N -0.515 119.904 120.500 -0.135 0.000 2.073 85 R HA -0.383 3.837 4.340 -0.201 0.000 0.234 85 R C 2.707 178.889 176.300 -0.198 0.000 1.134 85 R CA 3.782 59.761 56.100 -0.201 0.000 0.952 85 R CB -0.146 30.004 30.300 -0.251 0.000 0.850 85 R HN -0.454 7.737 8.270 -0.117 0.009 0.433 86 F N -0.935 118.958 119.950 -0.095 0.000 2.120 86 F HA -0.370 4.122 4.527 -0.057 0.000 0.300 86 F C 2.135 177.885 175.800 -0.083 0.000 1.095 86 F CA 4.149 62.107 58.000 -0.070 0.000 1.249 86 F CB -0.301 38.669 39.000 -0.049 0.000 0.995 86 F HN -0.434 7.853 8.300 -0.022 0.000 0.480 87 L N -2.144 119.124 121.223 0.076 0.000 2.027 87 L HA -0.512 3.870 4.340 0.071 0.000 0.206 87 L C 2.023 178.755 176.870 -0.230 0.000 1.074 87 L CA 3.277 58.103 54.840 -0.024 0.000 0.745 87 L CB -0.468 41.603 42.059 0.020 0.000 0.898 87 L HN -0.098 8.177 8.230 0.082 0.004 0.433 88 K N -2.959 117.163 120.400 -0.463 0.000 2.360 88 K HA -0.414 3.505 4.320 -0.668 0.000 0.201 88 K C 2.327 178.819 176.600 -0.180 0.000 1.046 88 K CA 3.354 59.356 56.287 -0.475 0.000 0.940 88 K CB -0.355 31.900 32.500 -0.408 0.000 0.748 88 K HN 0.163 8.152 8.250 -0.435 0.000 0.465 89 R N -0.671 119.763 120.500 -0.110 0.000 2.043 89 R HA -0.143 4.169 4.340 -0.046 0.000 0.221 89 R C 2.468 178.782 176.300 0.024 0.000 1.196 89 R CA 3.000 59.077 56.100 -0.039 0.000 0.949 89 R CB 0.068 30.344 30.300 -0.039 0.000 0.838 89 R HN -0.378 7.651 8.270 -0.113 0.173 0.446 90 L N -2.792 118.469 121.223 0.063 0.000 2.129 90 L HA -0.241 4.366 4.340 0.082 -0.218 0.212 90 L C 1.860 178.797 176.870 0.112 0.000 1.087 90 L CA 2.753 57.648 54.840 0.092 0.000 0.757 90 L CB -1.063 41.063 42.059 0.112 0.000 0.896 90 L HN -0.402 7.876 8.230 0.081 0.000 0.434 91 D N -0.961 119.501 120.400 0.104 0.000 2.158 91 D HA -0.398 4.368 4.640 0.210 0.000 0.197 91 D C 1.738 178.144 176.300 0.176 0.000 0.995 91 D CA 3.661 57.759 54.000 0.163 0.000 0.846 91 D CB 0.073 40.969 40.800 0.160 0.000 0.941 91 D HN 0.298 8.679 8.370 0.057 0.024 0.456 92 R N -2.038 118.537 120.500 0.125 0.000 2.080 92 R HA -0.139 4.325 4.340 0.206 0.000 0.222 92 R C 2.384 178.778 176.300 0.157 0.000 1.107 92 R CA 1.887 58.078 56.100 0.152 0.000 0.980 92 R CB -0.240 30.114 30.300 0.090 0.000 0.879 92 R HN -0.075 8.114 8.270 0.077 0.127 0.439 93 N N 0.983 119.744 118.700 0.102 0.000 2.094 93 N HA -0.378 4.393 4.740 0.051 0.000 0.191 93 N C 2.216 177.759 175.510 0.055 0.000 1.023 93 N CA 3.517 56.606 53.050 0.065 0.000 0.857 93 N CB -0.110 38.405 38.487 0.047 0.000 1.013 93 N HN -0.487 7.886 8.380 0.087 0.059 0.426 94 L N -0.568 120.715 121.223 0.100 0.000 1.961 94 L HA -0.342 3.970 4.340 -0.046 0.000 0.210 94 L C 1.272 178.217 176.870 0.125 0.000 1.072 94 L CA 3.019 57.912 54.840 0.088 0.000 0.749 94 L CB -0.175 42.009 42.059 0.208 0.000 0.889 94 L HN 0.048 8.355 8.230 0.131 0.002 0.432 95 W N -1.058 120.279 121.300 0.062 0.000 2.560 95 W HA -0.344 4.365 4.660 0.082 0.000 0.252 95 W C 1.300 177.838 176.519 0.031 0.000 1.242 95 W CA 1.744 59.126 57.345 0.063 0.000 1.242 95 W CB -0.004 29.500 29.460 0.073 0.000 1.136 95 W HN -0.671 7.748 8.180 0.397 0.000 0.625 96 G N -0.043 108.804 108.800 0.080 0.000 2.499 96 G HA2 -0.327 3.660 3.960 0.044 0.000 0.213 96 G HA3 -0.327 3.680 3.960 0.038 -0.024 0.213 96 G C 0.440 175.268 174.900 -0.120 0.000 1.230 96 G CA 1.601 46.703 45.100 0.003 0.000 0.813 96 G HN -0.240 7.989 8.290 0.130 0.139 0.542 97 L N -2.606 118.542 121.223 -0.126 0.000 2.642 97 L HA -0.187 4.078 4.340 -0.125 0.000 0.236 97 L C 0.723 177.471 176.870 -0.203 0.000 1.169 97 L CA 1.140 55.882 54.840 -0.162 0.000 0.851 97 L CB -1.750 40.189 42.059 -0.199 0.000 0.968 97 L HN -0.668 7.501 8.230 -0.101 0.000 0.453 98 A N -1.351 121.312 122.820 -0.262 0.000 1.843 98 A HA -0.023 4.194 4.320 -0.172 0.000 0.213 98 A C 0.720 178.084 177.584 -0.366 0.000 1.239 98 A CA 1.312 53.169 52.037 -0.301 0.000 0.606 98 A CB 0.468 19.218 19.000 -0.417 0.000 0.903 98 A HN -0.715 7.148 8.150 -0.266 0.127 0.455 99 G N -1.711 106.756 108.800 -0.555 0.000 2.225 99 G HA2 -0.340 3.400 3.960 -0.366 0.000 0.264 99 G HA3 -0.340 3.479 3.960 -0.235 0.000 0.264 99 G C -0.652 174.025 174.900 -0.373 0.000 1.060 99 G CA 0.204 45.071 45.100 -0.388 0.000 0.833 99 G HN -0.520 7.299 8.290 -0.785 0.000 0.498 100 L N -2.425 118.416 121.223 -0.636 0.000 2.289 100 L HA 0.080 4.308 4.340 -0.186 0.000 0.285 100 L C -0.344 176.452 176.870 -0.124 0.000 1.049 100 L CA -0.422 54.206 54.840 -0.352 0.000 0.804 100 L CB 0.843 42.699 42.059 -0.338 0.000 1.195 100 L HN -0.290 7.257 8.230 -1.139 0.000 0.428 101 N N 2.587 121.317 118.700 0.050 0.000 2.244 101 N HA -0.131 4.786 4.740 0.296 0.000 0.189 101 N C -0.428 175.216 175.510 0.223 0.000 1.047 101 N CA 0.612 53.773 53.050 0.185 0.000 0.870 101 N CB 0.852 39.402 38.487 0.106 0.000 1.041 101 N HN 0.402 8.787 8.380 0.008 0.000 0.448 102 S N -0.093 115.688 115.700 0.135 0.000 2.489 102 S HA 0.074 4.623 4.470 0.132 0.000 0.277 102 S C -1.328 173.351 174.600 0.131 0.000 1.230 102 S CA 0.371 58.643 58.200 0.121 0.000 1.053 102 S CB 0.593 63.836 63.200 0.072 0.000 0.955 102 S HN -0.354 8.010 8.310 0.091 0.000 0.488 103 c N 6.112 124.802 118.600 0.151 0.000 3.079 103 c HA 0.356 4.986 4.570 0.100 0.000 0.246 103 c C -2.822 171.331 174.090 0.106 0.000 1.025 103 c CA -2.811 53.604 56.329 0.143 0.000 1.081 103 c CB -0.496 42.161 42.510 0.246 0.000 1.757 103 c HN 0.559 8.875 8.230 0.143 0.000 0.646 104 P HA 0.107 4.547 4.420 0.034 0.000 0.269 104 P C -1.442 175.875 177.300 0.028 0.000 1.209 104 P CA -0.373 62.750 63.100 0.038 0.000 0.776 104 P CB 0.596 32.311 31.700 0.026 0.000 0.876 105 V N 1.837 121.759 119.914 0.013 0.000 2.686 105 V HA 0.076 4.200 4.120 0.006 0.000 0.295 105 V C -0.241 175.849 176.094 -0.006 0.000 1.057 105 V CA -0.871 61.430 62.300 0.001 0.000 1.012 105 V CB 1.816 33.631 31.823 -0.013 0.000 1.006 105 V HN -0.034 8.160 8.190 0.007 0.000 0.477 106 K N 6.395 126.788 120.400 -0.011 0.000 3.283 106 K HA 0.227 4.542 4.320 -0.008 0.000 0.249 106 K C -0.874 175.717 176.600 -0.015 0.000 1.008 106 K CA -0.495 55.785 56.287 -0.011 0.000 1.687 106 K CB 0.824 33.318 32.500 -0.011 0.000 2.788 106 K HN 0.257 8.497 8.250 -0.015 0.000 0.849 107 E N -0.721 119.471 120.200 -0.014 0.000 2.378 107 E HA 0.308 4.649 4.350 -0.015 0.000 0.265 107 E C -2.138 174.456 176.600 -0.011 0.000 0.932 107 E CA -0.916 55.477 56.400 -0.012 0.000 0.795 107 E CB 2.367 32.063 29.700 -0.007 0.000 1.296 107 E HN 0.139 8.492 8.360 -0.012 0.000 0.438 108 A N 0.240 123.056 122.820 -0.006 0.000 2.467 108 A HA 0.163 4.485 4.320 0.004 0.000 0.301 108 A C -2.026 175.566 177.584 0.012 0.000 1.126 108 A CA -0.207 51.832 52.037 0.002 0.000 0.632 108 A CB 1.172 20.170 19.000 -0.003 0.000 1.331 108 A HN 0.005 8.151 8.150 -0.006 0.000 0.482 109 D N -1.062 119.353 120.400 0.025 0.000 2.101 109 D HA 0.062 4.715 4.640 0.023 0.000 0.286 109 D C -0.477 175.844 176.300 0.035 0.000 1.145 109 D CA 0.625 54.643 54.000 0.031 0.000 0.883 109 D CB 0.575 41.399 40.800 0.040 0.000 0.935 109 D HN 0.120 8.509 8.370 0.032 0.000 0.313 110 Q N -2.916 116.915 119.800 0.052 0.000 2.702 110 Q HA 0.251 4.731 4.340 0.048 -0.111 0.289 110 Q C -2.160 173.892 176.000 0.087 0.000 0.923 110 Q CA -0.573 55.264 55.803 0.056 0.000 0.787 110 Q CB 3.874 32.638 28.738 0.043 0.000 1.476 110 Q HN 0.004 8.311 8.270 0.061 0.000 0.402 111 S N -0.672 115.085 115.700 0.096 0.000 2.552 111 S HA 0.363 4.904 4.470 0.117 0.000 0.272 111 S C -2.280 172.388 174.600 0.113 0.000 1.150 111 S CA -0.337 57.946 58.200 0.138 0.000 0.849 111 S CB 2.967 66.321 63.200 0.257 0.000 1.113 111 S HN 0.649 9.001 8.310 0.070 0.000 0.458 112 T N -0.806 113.817 114.554 0.115 0.000 2.897 112 T HA 0.270 4.664 4.350 0.073 0.000 0.294 112 T C 1.614 176.377 174.700 0.106 0.000 1.004 112 T CA -0.487 61.667 62.100 0.090 0.000 1.106 112 T CB 1.366 70.278 68.868 0.074 0.000 0.949 112 T HN 0.206 8.517 8.240 0.118 0.000 0.520 113 L N 4.338 125.586 121.223 0.043 0.000 2.137 113 L HA -0.374 3.904 4.340 -0.104 0.000 0.213 113 L C 0.999 177.923 176.870 0.091 0.000 1.085 113 L CA 3.785 58.614 54.840 -0.019 0.000 0.760 113 L CB -0.016 41.977 42.059 -0.111 0.000 0.893 113 L HN 0.032 8.291 8.230 0.047 0.000 0.434 114 E N -0.767 119.480 120.200 0.077 0.000 1.999 114 E HA -0.497 3.882 4.350 0.049 0.000 0.194 114 E C 1.643 178.293 176.600 0.083 0.000 0.995 114 E CA 3.279 59.718 56.400 0.064 0.000 0.825 114 E CB -0.195 29.529 29.700 0.042 0.000 0.777 114 E HN 0.060 8.435 8.360 0.066 0.025 0.459 115 N N 0.010 118.758 118.700 0.080 0.000 2.132 115 N HA -0.377 4.378 4.740 0.024 0.000 0.191 115 N C 2.084 177.647 175.510 0.088 0.000 1.015 115 N CA 3.335 56.423 53.050 0.064 0.000 0.864 115 N CB 0.060 38.587 38.487 0.067 0.000 1.006 115 N HN -0.741 7.683 8.380 0.074 0.000 0.430 116 F N 1.348 121.310 119.950 0.019 0.000 2.095 116 F HA -0.376 4.211 4.527 0.100 0.000 0.298 116 F C 1.292 177.116 175.800 0.039 0.000 1.104 116 F CA 3.981 62.013 58.000 0.053 0.000 1.232 116 F CB 0.226 39.246 39.000 0.033 0.000 0.987 116 F HN 0.430 8.887 8.300 0.282 0.012 0.475 117 L N -2.814 118.513 121.223 0.173 0.000 2.275 117 L HA -0.431 3.921 4.340 0.020 0.000 0.215 117 L C 1.878 178.704 176.870 -0.072 0.000 1.119 117 L CA 2.422 57.289 54.840 0.045 0.000 0.790 117 L CB -0.443 41.667 42.059 0.084 0.000 0.919 117 L HN -0.243 8.064 8.230 0.270 0.085 0.443 118 E N 0.727 120.886 120.200 -0.067 0.000 2.008 118 E HA -0.392 3.911 4.350 -0.078 0.000 0.191 118 E C 1.887 178.391 176.600 -0.160 0.000 0.986 118 E CA 3.954 60.300 56.400 -0.090 0.000 0.807 118 E CB 0.035 29.700 29.700 -0.058 0.000 0.766 118 E HN -0.110 8.080 8.360 -0.022 0.157 0.450 119 R N -1.116 119.260 120.500 -0.206 0.000 2.117 119 R HA -0.343 3.841 4.340 -0.260 0.000 0.243 119 R C 2.274 178.305 176.300 -0.448 0.000 1.143 119 R CA 2.935 58.843 56.100 -0.320 0.000 0.968 119 R CB -0.662 29.422 30.300 -0.360 0.000 0.863 119 R HN -0.148 8.026 8.270 -0.160 0.000 0.444 120 L N 0.151 121.102 121.223 -0.454 0.000 1.961 120 L HA -0.347 3.700 4.340 -0.488 0.000 0.210 120 L C 1.304 178.055 176.870 -0.198 0.000 1.072 120 L CA 3.144 57.761 54.840 -0.373 0.000 0.749 120 L CB -0.242 41.618 42.059 -0.331 0.000 0.889 120 L HN -0.180 7.777 8.230 -0.434 0.012 0.432 121 K N -1.568 118.747 120.400 -0.142 0.000 2.089 121 K HA -0.466 3.821 4.320 -0.056 0.000 0.210 121 K C 2.318 178.858 176.600 -0.100 0.000 1.048 121 K CA 3.573 59.806 56.287 -0.090 0.000 0.926 121 K CB -0.205 32.247 32.500 -0.081 0.000 0.714 121 K HN -0.334 7.825 8.250 -0.150 0.000 0.448 122 T N 1.455 115.930 114.554 -0.132 0.000 2.674 122 T HA -0.350 3.946 4.350 -0.090 0.000 0.265 122 T C 2.181 176.810 174.700 -0.119 0.000 1.039 122 T CA 4.225 66.253 62.100 -0.120 0.000 1.150 122 T CB -0.522 68.263 68.868 -0.139 0.000 0.864 122 T HN -0.185 7.960 8.240 -0.155 0.002 0.427 123 I N 2.726 123.184 120.570 -0.186 0.000 2.151 123 I HA -0.586 3.492 4.170 -0.152 0.000 0.243 123 I C 2.134 178.230 176.117 -0.035 0.000 1.080 123 I CA 4.089 65.289 61.300 -0.166 0.000 1.339 123 I CB -0.203 37.608 38.000 -0.315 0.000 1.039 123 I HN 0.263 8.316 8.210 -0.261 0.000 0.409 124 M N -1.364 118.238 119.600 0.003 0.000 2.082 124 M HA -0.499 4.092 4.480 0.185 0.000 0.258 124 M C 2.493 178.854 176.300 0.102 0.000 1.071 124 M CA 3.514 58.873 55.300 0.099 0.000 1.103 124 M CB -0.973 31.670 32.600 0.071 0.000 1.307 124 M HN -0.024 8.241 8.290 -0.043 0.000 0.409 125 R N -3.548 116.969 120.500 0.029 0.000 2.241 125 R HA -0.262 4.123 4.340 0.075 0.000 0.224 125 R C 1.835 178.190 176.300 0.092 0.000 1.101 125 R CA 2.764 58.892 56.100 0.046 0.000 0.995 125 R CB -0.299 29.984 30.300 -0.029 0.000 0.870 125 R HN -0.456 7.804 8.270 -0.017 0.000 0.463 126 E N -1.050 119.181 120.200 0.050 0.000 2.076 126 E HA -0.165 4.205 4.350 0.033 0.000 0.190 126 E C 1.779 178.419 176.600 0.067 0.000 0.979 126 E CA 2.611 59.033 56.400 0.036 0.000 0.807 126 E CB 0.377 30.070 29.700 -0.012 0.000 0.761 126 E HN -0.270 7.911 8.360 0.024 0.193 0.454 127 K N -2.070 118.388 120.400 0.096 0.000 2.365 127 K HA -0.148 4.214 4.320 0.070 0.000 0.197 127 K C 1.366 178.041 176.600 0.125 0.000 1.042 127 K CA 1.095 57.447 56.287 0.108 0.000 0.987 127 K CB 0.314 32.908 32.500 0.158 0.000 0.779 127 K HN -0.165 8.065 8.250 0.099 0.079 0.484 128 Y N -0.565 119.755 120.300 0.033 0.000 2.688 128 Y HA -0.241 4.325 4.550 0.027 0.000 0.311 128 Y C -0.862 175.047 175.900 0.015 0.000 1.185 128 Y CA 0.289 58.402 58.100 0.022 0.000 1.336 128 Y CB -0.211 38.256 38.460 0.013 0.000 1.015 128 Y HN -0.233 7.966 8.280 0.258 0.236 0.522 129 S N -0.732 114.964 115.700 -0.007 0.000 2.414 129 S HA -0.064 4.381 4.470 -0.041 0.000 0.290 129 S C -0.485 174.045 174.600 -0.116 0.000 1.160 129 S CA 0.438 58.609 58.200 -0.049 0.000 1.069 129 S CB -0.182 63.018 63.200 0.000 0.000 1.012 129 S HN -0.752 7.447 8.310 0.050 0.140 0.510 130 K N 3.856 124.149 120.400 -0.179 0.000 1.731 130 K HA 0.193 4.455 4.320 -0.096 0.000 0.306 130 K C -0.987 175.542 176.600 -0.119 0.000 0.908 130 K CA -0.317 55.880 56.287 -0.151 0.000 0.436 130 K CB -0.121 32.254 32.500 -0.209 0.000 3.321 130 K HN -0.548 7.576 8.250 -0.209 0.000 1.185 131 c N -3.718 114.813 118.600 -0.115 0.000 2.449 131 c HA 0.049 4.601 4.570 -0.031 0.000 0.283 131 c C 1.508 175.560 174.090 -0.062 0.000 1.453 131 c CA -0.284 56.013 56.329 -0.054 0.000 1.779 131 c CB -0.771 41.739 42.510 -0.001 0.000 1.779 131 c HN -0.066 8.079 8.230 -0.140 0.000 0.546 132 S N 1.333 116.962 115.700 -0.119 0.000 2.891 132 S HA 0.123 4.584 4.470 -0.015 0.000 0.186 132 S C -0.614 173.975 174.600 -0.018 0.000 1.401 132 S CA -0.298 57.871 58.200 -0.052 0.000 1.035 132 S CB -0.641 62.545 63.200 -0.023 0.000 1.293 132 S HN -0.030 8.092 8.310 -0.211 0.062 0.493 133 S N 0.000 115.693 115.700 -0.012 0.000 2.498 133 S HA 0.000 4.476 4.470 0.009 0.000 0.327 133 S CA 0.000 58.202 58.200 0.004 0.000 1.107 133 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 133 S HN 0.000 8.299 8.310 -0.018 0.000 0.517