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 2x5n_1_A DATA FIRST_RESID 2 DATA SEQUENCE VLEATMILID NSEWMINGDY IPTRFEAQKD TVHMIFNQKI NDNPENMCGL DATA SEQUENCE MTIGDNSPQV LSTLTRDYGK FLSAMHDLPV RGNAKFGDGI QIAQLALKHR DATA SEQUENCE ENKIQRQRIV AFVGSPIVED EKNLIRLAKR MKKNNVAIDI IHIGELXXXS DATA SEQUENCE ALQHFIDAAN SSDSCHLVSI PPSPQLLSDL VNQSPIGQGV VA 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 2 V HA 0.000 4.117 4.120 -0.005 0.000 0.244 2 V C 0.000 176.087 176.094 -0.012 0.000 1.182 2 V CA 0.000 62.295 62.300 -0.008 0.000 1.235 2 V CB 0.000 31.822 31.823 -0.003 0.000 1.184 3 L N 7.261 128.478 121.223 -0.010 0.000 2.268 3 L HA 0.543 5.098 4.340 -0.016 -0.225 0.289 3 L C -1.426 175.439 176.870 -0.008 0.000 1.064 3 L CA -0.820 54.013 54.840 -0.011 0.000 0.824 3 L CB 0.527 42.581 42.059 -0.008 0.000 1.202 3 L HN 0.226 8.452 8.230 -0.007 0.000 0.433 4 E N 4.621 124.814 120.200 -0.011 0.000 2.390 4 E HA 0.515 5.085 4.350 -0.001 -0.220 0.277 4 E C -2.376 174.220 176.600 -0.006 0.000 0.939 4 E CA -1.980 54.417 56.400 -0.005 0.000 0.769 4 E CB 4.066 33.766 29.700 0.000 0.000 1.251 4 E HN 0.237 8.893 8.360 -0.018 -0.307 0.450 5 A N 0.978 123.802 122.820 0.007 0.000 2.292 5 A HA 0.902 5.632 4.320 0.014 -0.402 0.319 5 A C -1.288 176.316 177.584 0.033 0.000 1.206 5 A CA -1.806 50.243 52.037 0.019 0.000 0.835 5 A CB 2.085 21.102 19.000 0.028 0.000 1.164 5 A HN 0.591 8.747 8.150 0.010 0.000 0.505 6 T N 5.684 120.269 114.554 0.050 0.000 2.840 6 T HA 0.604 5.230 4.350 0.064 -0.238 0.287 6 T C -0.770 174.005 174.700 0.124 0.000 0.991 6 T CA -0.671 61.474 62.100 0.075 0.000 0.964 6 T CB 2.167 71.077 68.868 0.070 0.000 0.954 6 T HN 0.228 8.500 8.240 0.052 0.000 0.438 7 M N 6.603 126.267 119.600 0.108 0.000 2.108 7 M HA 0.265 4.967 4.480 0.147 -0.134 0.354 7 M C -1.376 175.010 176.300 0.143 0.000 1.229 7 M CA -1.886 53.486 55.300 0.119 0.000 1.081 7 M CB 0.196 32.837 32.600 0.068 0.000 1.606 7 M HN 0.477 8.817 8.290 0.083 0.000 0.467 8 I N 4.718 125.409 120.570 0.201 0.000 2.315 8 I HA 0.404 4.916 4.170 0.230 -0.204 0.291 8 I C -1.427 174.799 176.117 0.183 0.000 1.006 8 I CA -0.630 60.819 61.300 0.248 0.000 1.265 8 I CB 1.015 39.261 38.000 0.410 0.000 1.387 8 I HN 0.689 9.034 8.210 0.225 0.000 0.475 9 L N 8.172 129.519 121.223 0.207 0.000 2.298 9 L HA 0.573 5.175 4.340 0.104 -0.199 0.284 9 L C -1.033 175.996 176.870 0.265 0.000 1.013 9 L CA -1.349 53.590 54.840 0.165 0.000 0.824 9 L CB 1.186 43.315 42.059 0.115 0.000 1.221 9 L HN 0.514 8.884 8.230 0.234 0.000 0.418 10 I N -1.900 118.759 120.570 0.148 0.000 2.437 10 I HA 0.486 4.803 4.170 0.079 -0.100 0.298 10 I C -1.941 174.241 176.117 0.109 0.000 0.984 10 I CA -2.311 59.027 61.300 0.063 0.000 1.214 10 I CB 2.594 40.536 38.000 -0.097 0.000 1.365 10 I HN 0.747 9.013 8.210 0.092 0.000 0.469 11 D N 5.546 126.012 120.400 0.110 0.000 2.339 11 D HA 0.077 4.807 4.640 0.151 0.000 0.241 11 D C -1.247 175.192 176.300 0.231 0.000 1.183 11 D CA -0.578 53.515 54.000 0.154 0.000 0.859 11 D CB 1.409 42.302 40.800 0.154 0.000 1.067 11 D HN 0.031 8.752 8.370 0.062 -0.314 0.484 12 N N 3.762 122.591 118.700 0.216 0.000 2.458 12 N HA 0.066 4.986 4.740 0.299 0.000 0.274 12 N C -0.407 175.157 175.510 0.090 0.000 1.242 12 N CA -1.283 51.881 53.050 0.190 0.000 0.904 12 N CB -0.249 38.300 38.487 0.104 0.000 1.206 12 N HN -0.155 8.322 8.380 0.162 0.000 0.510 13 S N 0.185 115.973 115.700 0.147 0.000 2.624 13 S HA 0.393 5.198 4.470 0.121 -0.263 0.263 13 S C 1.818 176.515 174.600 0.161 0.000 1.287 13 S CA -1.010 57.289 58.200 0.164 0.000 0.990 13 S CB 2.275 65.621 63.200 0.244 0.000 0.950 13 S HN -0.075 8.602 8.310 0.175 -0.262 0.561 14 E N 0.731 121.019 120.200 0.146 0.000 2.265 14 E HA -0.184 4.167 4.350 0.000 0.000 0.196 14 E C 2.021 178.633 176.600 0.019 0.000 0.996 14 E CA 2.222 58.641 56.400 0.032 0.000 0.832 14 E CB -0.642 29.029 29.700 -0.048 0.000 0.756 14 E HN 0.207 8.666 8.360 0.165 0.000 0.491 15 W N -1.797 119.519 121.300 0.027 0.000 2.525 15 W HA -0.137 4.543 4.660 0.034 0.000 0.259 15 W C 0.692 177.241 176.519 0.050 0.000 1.253 15 W CA 2.422 59.789 57.345 0.037 0.000 1.262 15 W CB -0.160 29.323 29.460 0.039 0.000 1.122 15 W HN -0.728 7.739 8.180 0.537 0.035 0.607 16 M N -5.344 114.407 119.600 0.251 0.000 2.556 16 M HA -0.020 4.581 4.480 0.203 0.000 0.245 16 M C -0.289 176.110 176.300 0.164 0.000 1.128 16 M CA -0.339 55.089 55.300 0.213 0.000 1.069 16 M CB -0.029 32.734 32.600 0.271 0.000 1.469 16 M HN -0.627 7.758 8.290 0.239 0.049 0.494 17 I N -0.999 119.625 120.570 0.091 0.000 2.212 17 I HA -0.167 4.040 4.170 0.062 0.000 0.285 17 I C -1.622 174.521 176.117 0.044 0.000 1.116 17 I CA 0.148 61.475 61.300 0.045 0.000 1.644 17 I CB -2.021 35.970 38.000 -0.015 0.000 1.485 17 I HN -0.924 7.286 8.210 0.073 0.044 0.728 18 N N 4.985 123.740 118.700 0.091 0.000 2.260 18 N HA 0.130 4.904 4.740 0.056 0.000 0.293 18 N C -0.329 175.255 175.510 0.123 0.000 1.058 18 N CA -0.453 52.653 53.050 0.094 0.000 0.824 18 N CB 3.785 42.350 38.487 0.130 0.000 1.551 18 N HN -0.723 7.634 8.380 0.114 0.091 0.475 19 G N 0.950 109.804 108.800 0.089 0.000 3.181 19 G HA2 -0.122 3.873 3.960 0.060 0.000 0.219 19 G HA3 -0.122 4.055 3.960 0.102 -0.156 0.219 19 G C 0.022 174.970 174.900 0.081 0.000 1.182 19 G CA -0.001 45.151 45.100 0.086 0.000 0.791 19 G HN 0.440 8.769 8.290 0.064 0.000 0.537 20 D N -0.827 119.638 120.400 0.109 0.000 2.348 20 D HA -0.227 4.395 4.640 -0.029 0.000 0.216 20 D C -0.481 175.748 176.300 -0.117 0.000 0.970 20 D CA 0.835 54.847 54.000 0.021 0.000 0.889 20 D CB -0.113 40.707 40.800 0.035 0.000 0.912 20 D HN -0.422 8.217 8.370 0.143 -0.183 0.524 21 Y N -3.944 116.381 120.300 0.040 0.000 2.446 21 Y HA 0.161 4.731 4.550 0.033 0.000 0.345 21 Y C -1.329 174.593 175.900 0.037 0.000 0.984 21 Y CA -1.626 56.497 58.100 0.039 0.000 1.058 21 Y CB 2.494 40.982 38.460 0.047 0.000 1.220 21 Y HN -1.093 7.383 8.280 0.372 0.027 0.455 22 I N 1.320 121.974 120.570 0.140 0.000 2.416 22 I HA 0.021 4.240 4.170 0.082 0.000 0.288 22 I C -0.800 175.378 176.117 0.101 0.000 1.051 22 I CA -1.290 60.065 61.300 0.092 0.000 1.375 22 I CB 0.254 38.286 38.000 0.053 0.000 1.407 22 I HN 0.639 8.921 8.210 0.121 0.000 0.516 23 P HA 0.175 4.636 4.420 0.068 0.000 0.228 23 P C -1.373 175.985 177.300 0.097 0.000 1.166 23 P CA 0.948 64.096 63.100 0.079 0.000 0.812 23 P CB 0.649 32.390 31.700 0.067 0.000 0.857 24 T N -6.433 108.194 114.554 0.121 0.000 2.864 24 T HA 0.481 5.116 4.350 0.146 -0.197 0.299 24 T C 0.762 175.558 174.700 0.159 0.000 1.166 24 T CA -2.619 59.568 62.100 0.145 0.000 1.007 24 T CB 3.456 72.411 68.868 0.145 0.000 1.219 24 T HN -0.794 7.517 8.240 0.118 0.000 0.506 25 R N 1.113 121.712 120.500 0.164 0.000 2.096 25 R HA -0.369 3.970 4.340 -0.002 0.000 0.240 25 R C 2.112 178.420 176.300 0.013 0.000 1.139 25 R CA 4.244 60.378 56.100 0.057 0.000 0.952 25 R CB -0.082 30.243 30.300 0.043 0.000 0.854 25 R HN 0.199 8.577 8.270 0.181 0.000 0.436 26 F N 0.772 120.710 119.950 -0.020 0.000 2.095 26 F HA -0.329 4.147 4.527 -0.085 0.000 0.298 26 F C 1.725 177.488 175.800 -0.060 0.000 1.104 26 F CA 3.349 61.317 58.000 -0.053 0.000 1.232 26 F CB 0.120 39.102 39.000 -0.030 0.000 0.987 26 F HN -0.330 8.133 8.300 0.272 0.000 0.475 27 E N -0.728 119.497 120.200 0.042 0.000 2.107 27 E HA -0.480 3.813 4.350 -0.096 0.000 0.191 27 E C 1.689 178.233 176.600 -0.094 0.000 0.982 27 E CA 2.673 59.060 56.400 -0.023 0.000 0.809 27 E CB 0.070 29.834 29.700 0.106 0.000 0.756 27 E HN -0.405 8.065 8.360 0.184 0.000 0.459 28 A N -0.175 122.619 122.820 -0.043 0.000 1.892 28 A HA -0.329 4.119 4.320 -0.067 -0.169 0.218 28 A C 1.804 179.328 177.584 -0.099 0.000 1.188 28 A CA 3.093 55.120 52.037 -0.017 0.000 0.631 28 A CB -0.747 18.299 19.000 0.076 0.000 0.822 28 A HN -0.014 8.137 8.150 0.003 0.000 0.447 29 Q N -1.387 118.248 119.800 -0.275 0.000 2.050 29 Q HA -0.353 3.751 4.340 -0.392 0.000 0.202 29 Q C 1.943 177.629 176.000 -0.523 0.000 0.980 29 Q CA 3.210 58.686 55.803 -0.546 0.000 0.840 29 Q CB -0.243 27.973 28.738 -0.869 0.000 0.898 29 Q HN -0.349 7.743 8.270 -0.296 0.000 0.424 30 K N -0.258 119.842 120.400 -0.500 0.000 2.044 30 K HA -0.394 3.711 4.320 -0.359 0.000 0.210 30 K C 2.265 178.826 176.600 -0.065 0.000 1.049 30 K CA 3.694 59.789 56.287 -0.321 0.000 0.927 30 K CB -0.328 32.005 32.500 -0.278 0.000 0.713 30 K HN -0.444 7.300 8.250 -0.560 0.170 0.443 31 D N -2.962 117.422 120.400 -0.026 0.000 2.144 31 D HA -0.212 4.490 4.640 0.103 0.000 0.199 31 D C 2.190 178.545 176.300 0.092 0.000 0.984 31 D CA 3.428 57.464 54.000 0.060 0.000 0.834 31 D CB -0.557 40.270 40.800 0.046 0.000 0.955 31 D HN -0.422 7.912 8.370 -0.058 0.000 0.465 32 T N 2.063 116.673 114.554 0.093 0.000 2.821 32 T HA -0.266 4.180 4.350 0.160 0.000 0.267 32 T C 1.779 176.650 174.700 0.285 0.000 1.046 32 T CA 4.197 66.418 62.100 0.202 0.000 1.139 32 T CB -0.274 68.795 68.868 0.336 0.000 0.871 32 T HN -0.895 7.284 8.240 0.042 0.086 0.454 33 V N 0.578 120.651 119.914 0.263 0.000 2.332 33 V HA -0.551 3.847 4.120 0.464 0.000 0.248 33 V C 0.945 177.234 176.094 0.325 0.000 1.055 33 V CA 5.204 67.718 62.300 0.357 0.000 1.038 33 V CB -0.436 31.564 31.823 0.295 0.000 0.651 33 V HN -0.237 8.031 8.190 0.129 0.000 0.450 34 H N -0.700 118.400 119.070 0.049 0.000 2.387 34 H HA -0.364 3.718 4.556 -0.789 0.000 0.299 34 H C 1.766 176.991 175.328 -0.173 0.000 1.090 34 H CA 3.046 58.879 56.048 -0.358 0.000 1.332 34 H CB 0.107 29.620 29.762 -0.415 0.000 1.386 34 H HN -0.169 8.268 8.280 0.261 0.000 0.516 35 M N -0.037 119.606 119.600 0.072 0.000 2.086 35 M HA -0.339 4.108 4.480 -0.054 0.000 0.261 35 M C 1.958 178.300 176.300 0.069 0.000 1.067 35 M CA 2.897 58.209 55.300 0.020 0.000 1.116 35 M CB -0.542 32.072 32.600 0.024 0.000 1.348 35 M HN -0.791 7.563 8.290 0.106 0.000 0.407 36 I N -0.466 120.187 120.570 0.138 0.000 2.179 36 I HA -0.474 3.742 4.170 0.076 0.000 0.242 36 I C 2.216 178.419 176.117 0.144 0.000 1.088 36 I CA 2.902 64.282 61.300 0.134 0.000 1.357 36 I CB -1.510 36.604 38.000 0.190 0.000 1.051 36 I HN -0.343 7.974 8.210 0.178 0.000 0.409 37 F N 1.571 121.546 119.950 0.042 0.000 2.063 37 F HA -0.490 4.176 4.527 -0.062 -0.176 0.298 37 F C 1.984 177.751 175.800 -0.055 0.000 1.109 37 F CA 3.930 61.915 58.000 -0.025 0.000 1.212 37 F CB 0.050 38.980 39.000 -0.118 0.000 0.973 37 F HN 0.168 8.689 8.300 0.367 0.000 0.480 38 N N -2.570 116.238 118.700 0.180 0.000 2.188 38 N HA -0.367 4.419 4.740 0.077 0.000 0.184 38 N C 2.183 177.675 175.510 -0.031 0.000 1.018 38 N CA 2.587 55.672 53.050 0.058 0.000 0.858 38 N CB -0.742 37.747 38.487 0.003 0.000 0.989 38 N HN -0.416 8.086 8.380 0.204 0.000 0.426 39 Q N 0.722 120.508 119.800 -0.024 0.000 2.061 39 Q HA -0.363 3.953 4.340 -0.040 0.000 0.204 39 Q C 1.879 177.839 176.000 -0.068 0.000 0.984 39 Q CA 3.132 58.912 55.803 -0.040 0.000 0.846 39 Q CB -0.156 28.567 28.738 -0.025 0.000 0.902 39 Q HN -0.217 8.054 8.270 0.001 0.000 0.421 40 K N -1.998 118.341 120.400 -0.101 0.000 2.026 40 K HA -0.226 4.038 4.320 -0.093 0.000 0.208 40 K C 3.220 179.716 176.600 -0.174 0.000 1.048 40 K CA 1.965 58.170 56.287 -0.137 0.000 0.929 40 K CB -0.512 31.883 32.500 -0.174 0.000 0.713 40 K HN -0.506 7.687 8.250 -0.095 0.000 0.439 41 I N 0.274 120.691 120.570 -0.254 0.000 2.394 41 I HA -0.352 3.684 4.170 -0.224 0.000 0.251 41 I C 1.454 177.508 176.117 -0.105 0.000 1.136 41 I CA 2.108 63.277 61.300 -0.219 0.000 1.425 41 I CB -0.169 37.676 38.000 -0.258 0.000 1.079 41 I HN 0.061 8.088 8.210 -0.305 0.000 0.425 42 N N -0.871 117.781 118.700 -0.080 0.000 2.463 42 N HA -0.123 4.593 4.740 -0.041 0.000 0.181 42 N C 0.722 176.205 175.510 -0.044 0.000 1.078 42 N CA 2.183 55.204 53.050 -0.049 0.000 0.902 42 N CB -0.309 38.155 38.487 -0.038 0.000 0.970 42 N HN -0.246 8.067 8.380 -0.086 0.014 0.451 43 D N -0.471 119.897 120.400 -0.053 0.000 2.194 43 D HA -0.071 4.549 4.640 -0.034 0.000 0.204 43 D C 0.364 176.643 176.300 -0.034 0.000 0.964 43 D CA 1.609 55.585 54.000 -0.040 0.000 0.846 43 D CB 0.801 41.576 40.800 -0.041 0.000 0.962 43 D HN -0.421 7.751 8.370 -0.067 0.158 0.490 44 N N -1.876 116.800 118.700 -0.041 0.000 2.521 44 N HA 0.221 4.946 4.740 -0.025 0.000 0.269 44 N C -2.182 173.307 175.510 -0.036 0.000 1.079 44 N CA -1.435 51.596 53.050 -0.032 0.000 0.980 44 N CB 1.520 39.990 38.487 -0.028 0.000 1.667 44 N HN -0.345 nan 8.380 nan 0.000 0.498 45 P HA -0.072 4.338 4.420 -0.018 0.000 0.221 45 P C -0.678 176.610 177.300 -0.021 0.000 1.145 45 P CA 1.456 64.544 63.100 -0.021 0.000 0.795 45 P CB 0.359 32.051 31.700 -0.012 0.000 0.775 46 E N -3.946 116.241 120.200 -0.021 0.000 2.481 46 E HA 0.003 4.346 4.350 -0.012 0.000 0.198 46 E C -0.350 176.234 176.600 -0.026 0.000 1.027 46 E CA -0.594 55.796 56.400 -0.017 0.000 0.900 46 E CB 0.545 30.240 29.700 -0.009 0.000 0.993 46 E HN -0.387 8.227 8.360 -0.022 -0.267 0.482 47 N N 0.420 119.092 118.700 -0.046 0.000 2.479 47 N HA -0.097 4.725 4.740 -0.044 -0.108 0.257 47 N C -1.337 174.121 175.510 -0.086 0.000 1.232 47 N CA 1.278 54.290 53.050 -0.064 0.000 0.920 47 N CB 0.917 39.351 38.487 -0.088 0.000 1.105 47 N HN -0.695 7.654 8.380 -0.050 0.000 0.444 48 M N 0.451 120.011 119.600 -0.067 0.000 2.501 48 M HA 0.282 4.804 4.480 -0.106 -0.106 0.293 48 M C -1.825 174.461 176.300 -0.023 0.000 1.192 48 M CA -0.111 55.157 55.300 -0.053 0.000 0.886 48 M CB 5.105 37.716 32.600 0.019 0.000 1.710 48 M HN -0.321 7.942 8.290 -0.045 0.000 0.457 49 C N -0.413 118.895 119.300 0.015 0.000 2.507 49 C HA 0.684 5.288 4.460 0.240 0.000 0.319 49 C C -0.194 175.092 174.990 0.492 0.000 1.208 49 C CA -1.639 57.506 59.018 0.211 0.000 1.619 49 C CB 2.926 30.778 27.740 0.187 0.000 2.230 49 C HN 0.424 8.652 8.230 -0.003 0.000 0.492 50 G N 0.895 109.956 108.800 0.435 0.000 2.685 50 G HA2 0.749 4.816 3.960 0.180 0.000 0.298 50 G HA3 0.749 4.976 3.960 0.378 -0.041 0.298 50 G C -3.236 171.720 174.900 0.094 0.000 1.277 50 G CA -1.666 43.615 45.100 0.303 0.000 0.986 50 G HN 0.603 9.094 8.290 0.335 0.000 0.487 51 L N -0.069 120.976 121.223 -0.296 0.000 2.410 51 L HA 0.964 5.309 4.340 -0.300 -0.185 0.270 51 L C -2.232 174.503 176.870 -0.225 0.000 0.983 51 L CA -0.928 53.621 54.840 -0.484 0.000 0.822 51 L CB 3.893 45.222 42.059 -1.216 0.000 1.285 51 L HN 0.003 8.080 8.230 -0.254 0.000 0.409 52 M N 4.242 123.777 119.600 -0.109 0.000 2.619 52 M HA 0.860 5.479 4.480 -0.067 -0.179 0.297 52 M C -1.319 174.969 176.300 -0.019 0.000 1.229 52 M CA -1.408 53.860 55.300 -0.053 0.000 0.860 52 M CB 5.520 38.111 32.600 -0.017 0.000 1.741 52 M HN 0.801 9.048 8.290 -0.071 0.000 0.462 53 T N -1.428 113.123 114.554 -0.005 0.000 2.927 53 T HA 0.767 5.322 4.350 0.050 -0.175 0.281 53 T C 0.894 175.615 174.700 0.034 0.000 0.998 53 T CA -2.117 60.001 62.100 0.030 0.000 1.019 53 T CB 2.014 70.900 68.868 0.030 0.000 1.061 53 T HN 0.266 8.497 8.240 -0.015 0.000 0.518 54 I N -7.283 113.323 120.570 0.061 0.000 4.240 54 I HA 0.512 4.700 4.170 0.030 0.000 0.331 54 I C -1.301 174.854 176.117 0.063 0.000 1.381 54 I CA -0.931 60.401 61.300 0.054 0.000 1.136 54 I CB 1.116 39.159 38.000 0.071 0.000 1.137 54 I HN 0.223 8.482 8.210 0.082 0.000 0.411 55 G N 1.758 110.599 108.800 0.069 0.000 2.990 55 G HA2 -0.010 4.112 3.960 0.086 0.000 0.208 55 G HA3 -0.010 4.161 3.960 0.074 -0.167 0.208 55 G C -0.619 174.307 174.900 0.044 0.000 1.334 55 G CA -0.083 45.059 45.100 0.070 0.000 1.024 55 G HN -0.316 8.242 8.290 0.070 -0.226 0.574 56 D N -0.621 119.802 120.400 0.038 0.000 2.811 56 D HA -0.322 4.327 4.640 0.014 0.000 0.231 56 D C -0.029 176.281 176.300 0.018 0.000 1.157 56 D CA 0.208 54.217 54.000 0.015 0.000 0.716 56 D CB -0.719 40.074 40.800 -0.012 0.000 1.077 56 D HN -0.013 nan 8.370 nan 0.000 0.428 57 N N -2.679 116.040 118.700 0.032 0.000 2.967 57 N HA -0.315 4.437 4.740 0.019 0.000 0.218 57 N C -0.620 174.902 175.510 0.020 0.000 0.870 57 N CA 0.573 53.639 53.050 0.027 0.000 1.030 57 N CB -0.648 37.852 38.487 0.021 0.000 1.027 57 N HN 0.295 nan 8.380 nan 0.000 0.603 58 S N 1.675 117.385 115.700 0.017 0.000 2.550 58 S HA 0.301 4.777 4.470 0.009 0.000 0.274 58 S C -3.045 171.559 174.600 0.007 0.000 1.110 58 S CA -0.844 57.362 58.200 0.009 0.000 1.013 58 S CB 1.213 64.416 63.200 0.004 0.000 1.152 58 S HN -0.475 nan 8.310 nan 0.000 0.450 59 P HA -0.054 4.363 4.420 -0.004 0.000 0.264 59 P C -1.417 175.880 177.300 -0.005 0.000 1.183 59 P CA -0.094 63.006 63.100 -0.000 0.000 0.763 59 P CB 0.358 32.051 31.700 -0.011 0.000 0.807 60 Q N 3.517 123.313 119.800 -0.007 0.000 2.356 60 Q HA 0.286 4.620 4.340 -0.010 0.000 0.270 60 Q C -1.200 174.787 176.000 -0.022 0.000 1.058 60 Q CA -2.087 53.708 55.803 -0.013 0.000 0.802 60 Q CB 3.900 32.628 28.738 -0.017 0.000 1.303 60 Q HN 0.192 8.458 8.270 -0.006 0.000 0.444 61 V N 4.983 124.885 119.914 -0.020 0.000 2.427 61 V HA -0.172 3.925 4.120 -0.038 0.000 0.268 61 V C 0.108 176.172 176.094 -0.049 0.000 1.046 61 V CA 1.293 63.576 62.300 -0.029 0.000 0.970 61 V CB -0.441 31.379 31.823 -0.004 0.000 1.001 61 V HN 0.537 8.720 8.190 -0.012 0.000 0.476 62 L N 7.926 129.094 121.223 -0.091 0.000 2.253 62 L HA 0.039 4.331 4.340 -0.079 0.000 0.205 62 L C -0.175 176.620 176.870 -0.126 0.000 1.078 62 L CA 0.971 55.743 54.840 -0.114 0.000 0.805 62 L CB 0.525 42.489 42.059 -0.159 0.000 0.963 62 L HN 0.396 8.558 8.230 -0.113 0.000 0.459 63 S N -3.886 111.715 115.700 -0.165 0.000 2.575 63 S HA 0.247 4.694 4.470 -0.039 0.000 0.278 63 S C -1.394 173.198 174.600 -0.012 0.000 1.139 63 S CA -1.302 56.843 58.200 -0.091 0.000 0.954 63 S CB 2.162 65.281 63.200 -0.136 0.000 1.054 63 S HN -0.588 7.602 8.310 -0.199 0.000 0.483 64 T N 4.873 119.455 114.554 0.046 0.000 2.698 64 T HA -0.015 4.378 4.350 0.073 0.000 0.295 64 T C 0.343 175.132 174.700 0.148 0.000 1.007 64 T CA -0.626 61.522 62.100 0.081 0.000 0.980 64 T CB 0.926 69.834 68.868 0.065 0.000 1.036 64 T HN -0.105 8.159 8.240 0.040 0.000 0.526 65 L N 0.874 122.182 121.223 0.142 0.000 2.499 65 L HA -0.178 4.361 4.340 0.217 -0.069 0.273 65 L C 0.012 176.986 176.870 0.173 0.000 1.195 65 L CA 1.037 55.978 54.840 0.168 0.000 0.882 65 L CB -0.134 41.994 42.059 0.115 0.000 1.133 65 L HN 0.345 8.646 8.230 0.118 0.000 0.483 66 T N 1.187 115.875 114.554 0.224 0.000 2.769 66 T HA 0.279 4.719 4.350 0.150 0.000 0.306 66 T C -1.327 173.486 174.700 0.189 0.000 1.400 66 T CA -1.460 60.767 62.100 0.211 0.000 1.007 66 T CB 2.398 71.429 68.868 0.271 0.000 1.392 66 T HN 0.196 8.590 8.240 0.258 0.000 0.500 67 R N -0.044 120.559 120.500 0.172 0.000 2.437 67 R HA 0.219 4.601 4.340 0.069 0.000 0.257 67 R C -1.108 175.414 176.300 0.370 0.000 0.927 67 R CA -0.281 55.924 56.100 0.176 0.000 1.078 67 R CB 0.918 31.254 30.300 0.060 0.000 1.161 67 R HN 0.271 8.631 8.270 0.150 0.000 0.529 68 D N 0.746 121.325 120.400 0.298 0.000 2.428 68 D HA 0.077 4.816 4.640 0.166 0.000 0.221 68 D C -0.123 176.183 176.300 0.011 0.000 1.123 68 D CA -1.596 52.505 54.000 0.168 0.000 0.869 68 D CB 0.286 41.147 40.800 0.100 0.000 1.032 68 D HN -0.618 7.911 8.370 0.264 0.000 0.506 69 Y N 8.072 128.169 120.300 -0.338 0.000 2.403 69 Y HA -0.326 3.356 4.550 -1.447 0.000 0.291 69 Y C 0.653 176.304 175.900 -0.415 0.000 1.143 69 Y CA 2.112 59.679 58.100 -0.889 0.000 1.257 69 Y CB 0.387 38.202 38.460 -1.075 0.000 0.984 69 Y HN 0.173 8.485 8.280 0.053 0.000 0.550 70 G N -2.155 106.521 108.800 -0.206 0.000 2.450 70 G HA2 -0.453 3.454 3.960 -0.087 0.000 0.220 70 G HA3 -0.453 3.391 3.960 -0.193 0.000 0.220 70 G C 0.911 175.718 174.900 -0.155 0.000 1.130 70 G CA 1.960 46.960 45.100 -0.166 0.000 0.760 70 G HN -0.057 8.357 8.290 -0.094 -0.180 0.557 71 K N 1.502 121.850 120.400 -0.087 0.000 2.097 71 K HA -0.288 4.023 4.320 -0.015 0.000 0.205 71 K C 2.411 179.015 176.600 0.006 0.000 1.050 71 K CA 2.746 59.034 56.287 0.001 0.000 0.938 71 K CB -0.192 32.367 32.500 0.099 0.000 0.718 71 K HN -0.525 7.671 8.250 -0.069 0.012 0.442 72 F N -0.318 119.368 119.950 -0.440 0.000 2.102 72 F HA -0.279 4.065 4.527 -0.305 0.000 0.298 72 F C 2.015 177.541 175.800 -0.458 0.000 1.105 72 F CA 2.193 59.889 58.000 -0.508 0.000 1.239 72 F CB -0.495 37.953 39.000 -0.921 0.000 0.991 72 F HN -0.760 7.434 8.300 -0.033 0.086 0.474 73 L N -1.861 119.136 121.223 -0.376 0.000 2.046 73 L HA -0.553 3.673 4.340 -0.190 0.000 0.208 73 L C 2.152 178.967 176.870 -0.092 0.000 1.077 73 L CA 3.247 57.949 54.840 -0.231 0.000 0.747 73 L CB -0.644 41.273 42.059 -0.236 0.000 0.896 73 L HN -0.460 7.444 8.230 -0.544 0.000 0.432 74 S N -1.100 114.546 115.700 -0.090 0.000 2.382 74 S HA -0.378 4.075 4.470 -0.029 0.000 0.228 74 S C 2.269 176.871 174.600 0.003 0.000 1.027 74 S CA 3.003 61.181 58.200 -0.036 0.000 0.991 74 S CB -0.102 63.074 63.200 -0.042 0.000 0.823 74 S HN -0.206 8.034 8.310 -0.116 0.000 0.469 75 A N 0.744 123.543 122.820 -0.036 0.000 2.014 75 A HA -0.193 4.115 4.320 -0.021 0.000 0.218 75 A C 0.764 178.335 177.584 -0.023 0.000 1.163 75 A CA 2.090 54.103 52.037 -0.040 0.000 0.652 75 A CB -0.130 18.816 19.000 -0.090 0.000 0.808 75 A HN -0.589 7.524 8.150 -0.062 0.000 0.449 76 M N -5.330 114.262 119.600 -0.012 0.000 2.506 76 M HA -0.159 4.334 4.480 0.023 0.000 0.260 76 M C 0.336 176.675 176.300 0.065 0.000 1.104 76 M CA 1.128 56.447 55.300 0.033 0.000 1.112 76 M CB 0.544 33.177 32.600 0.055 0.000 1.401 76 M HN -0.804 7.467 8.290 -0.031 0.000 0.473 77 H N 2.312 121.371 119.070 -0.019 0.000 2.964 77 H HA -0.290 4.265 4.556 -0.002 0.000 0.328 77 H C 0.544 175.859 175.328 -0.023 0.000 1.030 77 H CA 2.186 58.226 56.048 -0.014 0.000 1.445 77 H CB 0.458 30.208 29.762 -0.020 0.000 1.449 77 H HN -0.385 7.855 8.280 0.161 0.137 0.581 78 D N 1.274 121.342 120.400 -0.552 0.000 3.028 78 D HA -0.313 4.169 4.640 -0.264 0.000 0.207 78 D C -0.461 175.721 176.300 -0.195 0.000 1.100 78 D CA 0.853 54.634 54.000 -0.365 0.000 0.995 78 D CB -0.773 39.839 40.800 -0.313 0.000 1.108 78 D HN 0.309 nan 8.370 nan 0.000 0.421 79 L N 2.521 123.651 121.223 -0.154 0.000 2.462 79 L HA 0.133 4.413 4.340 -0.101 0.000 0.272 79 L C -2.067 174.691 176.870 -0.186 0.000 1.166 79 L CA -1.606 53.159 54.840 -0.126 0.000 0.880 79 L CB 0.913 42.930 42.059 -0.071 0.000 1.142 79 L HN -0.616 7.488 8.230 -0.140 0.042 0.473 80 P HA -0.027 4.308 4.420 -0.142 0.000 0.266 80 P C -1.686 175.479 177.300 -0.225 0.000 1.195 80 P CA -0.570 62.431 63.100 -0.165 0.000 0.768 80 P CB 0.425 32.062 31.700 -0.106 0.000 0.838 81 V N 1.788 121.543 119.914 -0.266 0.000 2.357 81 V HA 0.247 4.411 4.120 -0.256 -0.197 0.281 81 V C -0.837 175.168 176.094 -0.147 0.000 1.015 81 V CA -1.019 61.104 62.300 -0.294 0.000 0.827 81 V CB 0.686 32.179 31.823 -0.551 0.000 1.018 81 V HN 0.006 8.052 8.190 -0.241 0.000 0.432 82 R N 4.624 125.081 120.500 -0.072 0.000 2.993 82 R HA 0.106 4.426 4.340 -0.032 0.000 0.288 82 R C 0.046 176.353 176.300 0.011 0.000 0.982 82 R CA -0.603 55.476 56.100 -0.035 0.000 0.832 82 R CB 0.846 31.115 30.300 -0.052 0.000 1.340 82 R HN 0.501 8.739 8.270 -0.052 0.000 0.516 83 G N 0.629 109.443 108.800 0.023 0.000 2.697 83 G HA2 -0.383 3.599 3.960 0.038 0.000 0.240 83 G HA3 -0.383 3.603 3.960 0.044 0.000 0.240 83 G C -1.515 173.450 174.900 0.110 0.000 1.346 83 G CA -0.526 44.604 45.100 0.051 0.000 0.887 83 G HN 0.314 nan 8.290 nan 0.000 0.569 84 N N 1.154 119.916 118.700 0.103 0.000 2.508 84 N HA 0.153 5.006 4.740 0.189 0.000 0.285 84 N C -0.498 175.072 175.510 0.100 0.000 1.144 84 N CA -0.381 52.745 53.050 0.128 0.000 0.978 84 N CB 1.638 40.182 38.487 0.094 0.000 1.180 84 N HN -0.039 8.721 8.380 0.076 -0.335 0.484 85 A N 1.483 124.357 122.820 0.090 0.000 2.310 85 A HA 0.147 4.684 4.320 0.077 -0.171 0.299 85 A C 0.952 178.570 177.584 0.056 0.000 1.147 85 A CA -0.389 51.689 52.037 0.067 0.000 0.818 85 A CB 0.743 19.769 19.000 0.044 0.000 1.096 85 A HN 0.114 8.318 8.150 0.090 0.000 0.495 86 K N 5.216 125.654 120.400 0.063 0.000 2.679 86 K HA 0.325 4.679 4.320 0.056 0.000 0.188 86 K C -1.089 175.548 176.600 0.062 0.000 1.055 86 K CA -1.143 55.177 56.287 0.054 0.000 1.006 86 K CB -0.748 31.769 32.500 0.027 0.000 1.317 86 K HN 0.293 nan 8.250 nan 0.000 0.584 87 F N 3.992 123.907 119.950 -0.058 0.000 2.069 87 F HA -0.405 4.081 4.527 -0.067 0.000 0.298 87 F C 0.636 176.397 175.800 -0.065 0.000 1.113 87 F CA 3.241 61.192 58.000 -0.081 0.000 1.214 87 F CB 0.596 39.508 39.000 -0.146 0.000 0.978 87 F HN 0.469 8.900 8.300 0.218 0.000 0.474 88 G N -2.876 105.879 108.800 -0.075 0.000 2.418 88 G HA2 -0.409 3.693 3.960 -0.023 0.000 0.217 88 G HA3 -0.409 3.372 3.960 -0.300 0.000 0.217 88 G C 0.863 175.671 174.900 -0.152 0.000 1.158 88 G CA 2.314 47.321 45.100 -0.156 0.000 0.771 88 G HN -0.333 8.381 8.290 0.115 -0.355 0.545 89 D N 3.245 123.596 120.400 -0.082 0.000 2.123 89 D HA -0.307 4.301 4.640 -0.053 0.000 0.196 89 D C 2.466 178.708 176.300 -0.097 0.000 0.992 89 D CA 2.884 56.845 54.000 -0.065 0.000 0.833 89 D CB -0.645 40.138 40.800 -0.029 0.000 0.954 89 D HN -0.223 8.119 8.370 -0.046 0.000 0.455 90 G N -0.652 108.066 108.800 -0.136 0.000 2.421 90 G HA2 -0.244 3.629 3.960 -0.145 0.000 0.216 90 G HA3 -0.244 3.665 3.960 -0.085 0.000 0.216 90 G C 1.227 176.018 174.900 -0.182 0.000 1.171 90 G CA 2.161 47.178 45.100 -0.139 0.000 0.775 90 G HN -0.114 8.092 8.290 -0.140 0.000 0.543 91 I N -2.465 117.914 120.570 -0.318 0.000 2.676 91 I HA -0.407 3.649 4.170 -0.189 0.000 0.259 91 I C 1.362 177.398 176.117 -0.134 0.000 1.194 91 I CA 2.268 63.416 61.300 -0.252 0.000 1.473 91 I CB -0.706 37.072 38.000 -0.369 0.000 1.096 91 I HN -0.293 7.644 8.210 -0.455 0.000 0.443 92 Q N 0.819 120.548 119.800 -0.119 0.000 2.049 92 Q HA -0.288 4.017 4.340 -0.058 0.000 0.198 92 Q C 2.801 178.767 176.000 -0.057 0.000 0.971 92 Q CA 3.215 58.976 55.803 -0.069 0.000 0.833 92 Q CB 0.198 28.904 28.738 -0.053 0.000 0.896 92 Q HN -0.521 7.650 8.270 -0.141 0.014 0.434 93 I N -0.212 120.324 120.570 -0.055 0.000 2.286 93 I HA -0.518 3.634 4.170 -0.030 0.000 0.248 93 I C 1.523 177.619 176.117 -0.035 0.000 1.115 93 I CA 3.667 64.945 61.300 -0.037 0.000 1.392 93 I CB -0.282 37.701 38.000 -0.027 0.000 1.065 93 I HN -0.063 8.109 8.210 -0.064 0.000 0.418 94 A N -0.069 122.725 122.820 -0.043 0.000 1.902 94 A HA -0.328 3.983 4.320 -0.015 0.000 0.217 94 A C 2.183 179.747 177.584 -0.034 0.000 1.181 94 A CA 3.004 55.024 52.037 -0.029 0.000 0.623 94 A CB -0.631 18.351 19.000 -0.029 0.000 0.818 94 A HN -0.039 8.076 8.150 -0.058 0.000 0.443 95 Q N -1.539 118.234 119.800 -0.046 0.000 2.084 95 Q HA -0.357 3.958 4.340 -0.043 0.000 0.202 95 Q C 2.577 178.526 176.000 -0.084 0.000 0.978 95 Q CA 2.881 58.653 55.803 -0.052 0.000 0.844 95 Q CB -0.052 28.658 28.738 -0.047 0.000 0.898 95 Q HN -0.616 7.624 8.270 -0.050 0.000 0.426 96 L N -0.748 120.420 121.223 -0.092 0.000 2.046 96 L HA -0.315 3.915 4.340 -0.184 0.000 0.208 96 L C 1.974 178.694 176.870 -0.250 0.000 1.077 96 L CA 2.839 57.585 54.840 -0.156 0.000 0.747 96 L CB -0.480 41.526 42.059 -0.089 0.000 0.896 96 L HN -0.542 7.646 8.230 -0.071 0.000 0.432 97 A N -1.110 121.650 122.820 -0.101 0.000 1.902 97 A HA -0.251 4.110 4.320 0.069 0.000 0.217 97 A C 2.459 180.017 177.584 -0.043 0.000 1.181 97 A CA 2.658 54.686 52.037 -0.015 0.000 0.623 97 A CB -0.456 18.568 19.000 0.040 0.000 0.818 97 A HN -0.096 8.019 8.150 -0.057 0.000 0.443 98 L N -3.647 117.544 121.223 -0.053 0.000 2.275 98 L HA -0.338 4.005 4.340 0.006 0.000 0.215 98 L C 1.734 178.569 176.870 -0.058 0.000 1.119 98 L CA 2.360 57.183 54.840 -0.028 0.000 0.790 98 L CB -0.498 41.550 42.059 -0.018 0.000 0.919 98 L HN -0.207 7.990 8.230 -0.055 0.000 0.443 99 K N -2.402 117.907 120.400 -0.151 0.000 2.283 99 K HA -0.341 3.925 4.320 -0.090 0.000 0.202 99 K C 1.192 177.725 176.600 -0.111 0.000 1.048 99 K CA 2.390 58.579 56.287 -0.163 0.000 0.948 99 K CB -0.263 32.086 32.500 -0.251 0.000 0.742 99 K HN -0.646 7.465 8.250 -0.200 0.020 0.458 100 H N -4.334 114.742 119.070 0.011 0.000 2.539 100 H HA 0.007 4.569 4.556 0.010 0.000 0.267 100 H C -0.564 174.773 175.328 0.016 0.000 0.982 100 H CA -1.062 54.993 56.048 0.012 0.000 1.146 100 H CB 0.108 29.877 29.762 0.012 0.000 1.382 100 H HN -0.666 7.374 8.280 -0.150 0.150 0.577 101 R N 0.399 120.960 120.500 0.101 0.000 2.585 101 R HA -0.178 4.212 4.340 0.082 0.000 0.275 101 R C 0.381 176.719 176.300 0.063 0.000 1.018 101 R CA 0.384 56.528 56.100 0.073 0.000 1.072 101 R CB 0.873 31.201 30.300 0.046 0.000 0.953 101 R HN -0.943 7.208 8.270 0.064 0.157 0.419 102 E N 3.926 124.159 120.200 0.055 0.000 2.047 102 E HA -0.283 4.095 4.350 0.046 0.000 0.191 102 E C 0.184 176.803 176.600 0.032 0.000 0.987 102 E CA 2.207 58.633 56.400 0.043 0.000 0.799 102 E CB -0.087 29.635 29.700 0.037 0.000 0.752 102 E HN 0.443 8.837 8.360 0.056 0.000 0.449 103 N N -0.426 118.291 118.700 0.028 0.000 2.482 103 N HA 0.004 4.755 4.740 0.018 0.000 0.242 103 N C 0.398 175.918 175.510 0.017 0.000 1.100 103 N CA -0.860 52.202 53.050 0.019 0.000 0.946 103 N CB -0.250 38.246 38.487 0.016 0.000 1.227 103 N HN -0.053 8.345 8.380 0.030 0.000 0.508 104 K N 5.302 125.711 120.400 0.015 0.000 2.525 104 K HA -0.114 4.214 4.320 0.013 0.000 0.192 104 K C 1.060 177.665 176.600 0.007 0.000 1.029 104 K CA 1.269 57.563 56.287 0.012 0.000 1.029 104 K CB -0.228 32.279 32.500 0.012 0.000 0.814 104 K HN 0.257 8.516 8.250 0.016 0.000 0.503 105 I N -0.758 119.816 120.570 0.006 0.000 2.493 105 I HA -0.388 3.783 4.170 0.002 0.000 0.254 105 I C 0.230 176.349 176.117 0.002 0.000 1.160 105 I CA 1.760 63.062 61.300 0.003 0.000 1.445 105 I CB -0.292 37.710 38.000 0.003 0.000 1.086 105 I HN -0.723 7.661 8.210 0.007 -0.169 0.433 106 Q N -1.025 118.777 119.800 0.004 0.000 2.286 106 Q HA -0.289 4.190 4.340 0.001 -0.138 0.290 106 Q C 0.136 176.137 176.000 0.003 0.000 1.049 106 Q CA 0.898 56.703 55.803 0.003 0.000 0.923 106 Q CB 0.289 29.031 28.738 0.006 0.000 1.183 106 Q HN -0.767 7.491 8.270 0.006 0.015 0.383 107 R N 2.587 123.087 120.500 0.001 0.000 2.863 107 R HA -0.149 4.190 4.340 -0.000 0.000 0.273 107 R C -0.474 175.828 176.300 0.004 0.000 1.057 107 R CA 1.604 57.705 56.100 0.001 0.000 1.191 107 R CB 0.746 31.047 30.300 0.002 0.000 1.104 107 R HN -0.004 8.266 8.270 0.000 0.000 0.519 108 Q N -0.856 118.946 119.800 0.004 0.000 2.331 108 Q HA 0.569 5.042 4.340 0.011 -0.127 0.267 108 Q C 0.492 176.499 176.000 0.013 0.000 1.006 108 Q CA -0.624 55.184 55.803 0.007 0.000 0.818 108 Q CB 1.927 30.664 28.738 -0.001 0.000 1.276 108 Q HN 0.636 8.906 8.270 0.001 0.000 0.450 109 R N 6.688 127.203 120.500 0.024 0.000 2.698 109 R HA 0.789 5.149 4.340 0.033 0.000 0.275 109 R C -2.366 173.963 176.300 0.047 0.000 1.001 109 R CA -0.227 55.894 56.100 0.035 0.000 0.896 109 R CB 3.302 33.626 30.300 0.040 0.000 1.218 109 R HN 0.359 nan 8.270 nan 0.000 0.462 110 I N 3.555 124.157 120.570 0.054 0.000 2.433 110 I HA 0.529 4.928 4.170 0.067 -0.189 0.292 110 I C -1.906 174.256 176.117 0.076 0.000 1.001 110 I CA -1.028 60.310 61.300 0.064 0.000 1.119 110 I CB 3.335 41.367 38.000 0.053 0.000 1.289 110 I HN 0.229 8.472 8.210 0.055 0.000 0.438 111 V N 6.972 126.935 119.914 0.081 0.000 2.350 111 V HA 0.558 4.884 4.120 0.031 -0.188 0.285 111 V C -1.919 174.208 176.094 0.054 0.000 1.014 111 V CA -1.912 60.416 62.300 0.047 0.000 0.831 111 V CB 1.194 33.040 31.823 0.039 0.000 1.000 111 V HN 0.395 8.643 8.190 0.098 0.000 0.433 112 A N 7.406 130.240 122.820 0.023 0.000 2.355 112 A HA 0.731 5.329 4.320 0.183 -0.168 0.317 112 A C -1.928 175.658 177.584 0.003 0.000 1.094 112 A CA -2.412 49.688 52.037 0.105 0.000 0.764 112 A CB 3.686 22.796 19.000 0.184 0.000 1.230 112 A HN 0.691 8.846 8.150 0.008 0.000 0.448 113 F N 1.891 121.892 119.950 0.084 0.000 2.394 113 F HA 0.543 5.279 4.527 0.045 -0.182 0.340 113 F C 0.331 176.163 175.800 0.053 0.000 1.105 113 F CA -0.051 57.980 58.000 0.052 0.000 1.124 113 F CB 2.208 41.220 39.000 0.019 0.000 1.145 113 F HN -0.049 8.565 8.300 0.524 0.000 0.505 114 V N 2.024 122.046 119.914 0.180 0.000 2.409 114 V HA 0.146 4.318 4.120 0.086 0.000 0.290 114 V C -1.278 174.896 176.094 0.133 0.000 1.017 114 V CA -0.654 61.695 62.300 0.082 0.000 0.841 114 V CB 1.856 33.584 31.823 -0.158 0.000 1.003 114 V HN 0.558 8.843 8.190 0.158 0.000 0.426 115 G N 5.078 113.925 108.800 0.078 0.000 3.839 115 G HA2 0.320 4.315 3.960 0.058 0.000 0.286 115 G HA3 0.320 4.518 3.960 0.037 -0.216 0.286 115 G C -1.843 173.063 174.900 0.010 0.000 1.005 115 G CA -0.462 44.669 45.100 0.051 0.000 0.824 115 G HN 0.463 9.103 8.290 0.073 -0.307 0.489 116 S N -0.876 114.731 115.700 -0.154 0.000 2.627 116 S HA 0.442 4.388 4.470 -0.873 0.000 0.283 116 S C -2.319 171.923 174.600 -0.596 0.000 1.127 116 S CA -3.307 54.549 58.200 -0.573 0.000 0.863 116 S CB 1.827 64.753 63.200 -0.456 0.000 1.121 116 S HN -0.847 7.392 8.310 -0.120 0.000 0.479 117 P HA 0.013 4.089 4.420 -0.572 0.000 0.262 117 P C -1.285 175.812 177.300 -0.339 0.000 1.182 117 P CA 0.039 62.827 63.100 -0.521 0.000 0.761 117 P CB 0.380 31.775 31.700 -0.509 0.000 0.795 118 I N 3.658 124.057 120.570 -0.285 0.000 2.496 118 I HA -0.062 3.978 4.170 -0.218 0.000 0.285 118 I C 0.751 176.791 176.117 -0.128 0.000 1.080 118 I CA -0.201 60.953 61.300 -0.243 0.000 1.404 118 I CB 0.744 38.516 38.000 -0.380 0.000 1.403 118 I HN -0.292 7.747 8.210 -0.285 0.000 0.539 119 V N 8.067 127.949 119.914 -0.053 0.000 2.453 119 V HA -0.171 3.930 4.120 -0.031 0.000 0.247 119 V C 0.132 176.224 176.094 -0.003 0.000 1.048 119 V CA 2.002 64.291 62.300 -0.018 0.000 1.049 119 V CB 0.250 32.080 31.823 0.012 0.000 0.672 119 V HN 0.110 8.287 8.190 -0.021 0.000 0.457 120 E N 0.923 121.134 120.200 0.018 0.000 2.413 120 E HA -0.062 4.307 4.350 0.031 0.000 0.263 120 E C -0.877 175.725 176.600 0.004 0.000 1.015 120 E CA 0.573 56.990 56.400 0.029 0.000 0.916 120 E CB 0.287 30.030 29.700 0.073 0.000 0.947 120 E HN -0.263 8.121 8.360 0.039 0.000 0.440 121 D N 2.222 122.631 120.400 0.015 0.000 2.433 121 D HA -0.084 4.555 4.640 -0.001 0.000 0.255 121 D C 0.921 177.238 176.300 0.028 0.000 1.226 121 D CA -1.166 52.841 54.000 0.012 0.000 1.015 121 D CB 0.879 41.689 40.800 0.016 0.000 1.091 121 D HN -0.263 8.120 8.370 0.022 0.000 0.527 122 E N -0.400 119.821 120.200 0.034 0.000 2.072 122 E HA -0.399 3.990 4.350 0.065 0.000 0.191 122 E C 1.794 178.438 176.600 0.073 0.000 0.985 122 E CA 3.649 60.086 56.400 0.062 0.000 0.801 122 E CB -0.010 29.737 29.700 0.078 0.000 0.750 122 E HN 0.270 8.648 8.360 0.029 0.000 0.452 123 K N -1.053 119.377 120.400 0.051 0.000 2.032 123 K HA -0.348 3.998 4.320 0.043 0.000 0.209 123 K C 2.315 178.951 176.600 0.059 0.000 1.048 123 K CA 3.105 59.419 56.287 0.046 0.000 0.927 123 K CB -0.505 32.013 32.500 0.030 0.000 0.712 123 K HN -0.045 8.230 8.250 0.042 0.000 0.441 124 N N -0.309 118.427 118.700 0.061 0.000 2.104 124 N HA -0.311 4.665 4.740 0.078 -0.189 0.190 124 N C 2.481 178.067 175.510 0.125 0.000 1.024 124 N CA 3.283 56.378 53.050 0.076 0.000 0.853 124 N CB -0.117 38.406 38.487 0.059 0.000 1.008 124 N HN -0.421 8.295 8.380 0.051 -0.306 0.424 125 L N 0.167 121.480 121.223 0.149 0.000 2.046 125 L HA -0.331 4.194 4.340 0.308 0.000 0.208 125 L C 2.040 179.118 176.870 0.347 0.000 1.077 125 L CA 3.189 58.190 54.840 0.268 0.000 0.747 125 L CB -0.211 41.964 42.059 0.193 0.000 0.896 125 L HN -0.151 8.069 8.230 0.115 0.079 0.432 126 I N -1.961 118.727 120.570 0.196 0.000 2.286 126 I HA -0.379 3.864 4.170 0.121 0.000 0.245 126 I C 2.103 178.261 176.117 0.068 0.000 1.104 126 I CA 1.399 62.770 61.300 0.118 0.000 1.397 126 I CB -1.509 36.531 38.000 0.067 0.000 1.072 126 I HN -0.150 8.152 8.210 0.153 0.000 0.417 127 R N -0.362 120.181 120.500 0.072 0.000 2.091 127 R HA -0.348 4.007 4.340 0.025 0.000 0.238 127 R C 2.776 179.110 176.300 0.057 0.000 1.136 127 R CA 3.783 59.911 56.100 0.048 0.000 0.959 127 R CB -0.304 30.023 30.300 0.045 0.000 0.856 127 R HN -0.572 7.746 8.270 0.079 0.000 0.437 128 L N -1.499 119.797 121.223 0.122 0.000 2.012 128 L HA -0.404 3.996 4.340 0.099 0.000 0.210 128 L C 1.800 178.723 176.870 0.088 0.000 1.073 128 L CA 3.072 58.006 54.840 0.157 0.000 0.748 128 L CB -0.397 41.843 42.059 0.302 0.000 0.891 128 L HN -0.237 8.086 8.230 0.156 0.000 0.431 129 A N -1.577 121.242 122.820 -0.002 0.000 1.877 129 A HA -0.422 3.588 4.320 -0.517 0.000 0.216 129 A C 1.859 179.322 177.584 -0.203 0.000 1.186 129 A CA 3.222 55.039 52.037 -0.368 0.000 0.620 129 A CB -0.745 17.859 19.000 -0.659 0.000 0.822 129 A HN -0.194 8.008 8.150 0.087 0.000 0.443 130 K N -2.158 118.176 120.400 -0.109 0.000 2.148 130 K HA -0.217 4.044 4.320 -0.098 0.000 0.204 130 K C 2.471 179.036 176.600 -0.058 0.000 1.050 130 K CA 2.746 58.985 56.287 -0.080 0.000 0.942 130 K CB -0.006 32.465 32.500 -0.050 0.000 0.724 130 K HN -0.189 8.016 8.250 -0.075 0.000 0.446 131 R N -0.061 120.416 120.500 -0.038 0.000 2.073 131 R HA -0.246 4.078 4.340 -0.026 0.000 0.234 131 R C 2.214 178.492 176.300 -0.037 0.000 1.134 131 R CA 2.541 58.625 56.100 -0.027 0.000 0.952 131 R CB -0.796 29.498 30.300 -0.009 0.000 0.850 131 R HN -0.417 7.836 8.270 -0.028 0.000 0.433 132 M N -0.877 118.695 119.600 -0.047 0.000 2.108 132 M HA -0.417 4.043 4.480 -0.035 0.000 0.261 132 M C 2.241 178.504 176.300 -0.061 0.000 1.066 132 M CA 4.242 59.512 55.300 -0.050 0.000 1.107 132 M CB -0.125 32.439 32.600 -0.061 0.000 1.356 132 M HN -0.266 7.995 8.290 -0.048 0.000 0.406 133 K N -0.698 119.653 120.400 -0.082 0.000 2.057 133 K HA -0.297 3.979 4.320 -0.073 0.000 0.206 133 K C 2.937 179.506 176.600 -0.052 0.000 1.050 133 K CA 3.230 59.472 56.287 -0.075 0.000 0.935 133 K CB -0.228 32.219 32.500 -0.089 0.000 0.715 133 K HN -0.285 7.907 8.250 -0.098 0.000 0.439 134 K N -1.007 119.366 120.400 -0.046 0.000 2.097 134 K HA -0.204 4.096 4.320 -0.033 0.000 0.206 134 K C 1.591 178.173 176.600 -0.030 0.000 1.049 134 K CA 2.603 58.869 56.287 -0.034 0.000 0.933 134 K CB -0.170 32.312 32.500 -0.030 0.000 0.717 134 K HN -0.338 7.882 8.250 -0.049 0.000 0.442 135 N N -3.140 115.541 118.700 -0.031 0.000 2.461 135 N HA -0.003 4.722 4.740 -0.025 0.000 0.188 135 N C -0.917 174.577 175.510 -0.026 0.000 1.134 135 N CA -0.106 52.928 53.050 -0.028 0.000 0.878 135 N CB -0.098 38.373 38.487 -0.028 0.000 0.972 135 N HN -0.449 7.794 8.380 -0.035 0.116 0.456 136 N N -5.173 113.510 118.700 -0.029 0.000 2.747 136 N HA -0.464 4.258 4.740 -0.029 0.000 0.249 136 N C -1.679 173.818 175.510 -0.022 0.000 1.107 136 N CA 1.563 54.598 53.050 -0.026 0.000 0.707 136 N CB -1.654 36.821 38.487 -0.020 0.000 1.054 136 N HN -0.407 7.774 8.380 -0.033 0.179 0.555 137 V N -0.933 118.966 119.914 -0.024 0.000 2.348 137 V HA -0.084 4.147 4.120 -0.023 -0.125 0.270 137 V C -0.843 175.241 176.094 -0.016 0.000 1.037 137 V CA -0.322 61.969 62.300 -0.016 0.000 0.872 137 V CB -0.178 31.637 31.823 -0.013 0.000 1.002 137 V HN -0.599 7.543 8.190 -0.030 0.030 0.464 138 A N 8.277 131.095 122.820 -0.003 0.000 2.304 138 A HA 0.290 4.600 4.320 -0.017 0.000 0.271 138 A C -1.964 175.639 177.584 0.031 0.000 1.091 138 A CA -1.281 50.758 52.037 0.003 0.000 0.812 138 A CB 2.213 21.223 19.000 0.017 0.000 1.056 138 A HN 0.093 8.245 8.150 0.003 0.000 0.489 139 I N -0.172 120.426 120.570 0.046 0.000 2.692 139 I HA 0.794 5.263 4.170 0.097 -0.240 0.293 139 I C -2.336 173.856 176.117 0.125 0.000 1.200 139 I CA -1.310 60.051 61.300 0.102 0.000 1.036 139 I CB 3.993 42.094 38.000 0.169 0.000 1.258 139 I HN -0.435 7.790 8.210 0.024 0.000 0.421 140 D N 8.182 128.659 120.400 0.128 0.000 2.362 140 D HA 0.829 5.777 4.640 0.156 -0.215 0.247 140 D C -1.193 175.151 176.300 0.073 0.000 1.050 140 D CA -1.263 52.810 54.000 0.122 0.000 0.839 140 D CB 3.646 44.502 40.800 0.093 0.000 1.283 140 D HN 0.056 8.491 8.370 0.108 0.000 0.477 141 I N 1.367 121.974 120.570 0.061 0.000 2.465 141 I HA 0.659 5.031 4.170 -0.023 -0.215 0.291 141 I C -1.354 174.724 176.117 -0.066 0.000 1.014 141 I CA -1.365 59.933 61.300 -0.004 0.000 1.093 141 I CB 3.509 41.509 38.000 0.001 0.000 1.267 141 I HN 0.549 8.810 8.210 0.085 0.000 0.431 142 I N 6.803 127.266 120.570 -0.179 0.000 2.306 142 I HA 0.384 4.688 4.170 -0.089 -0.188 0.288 142 I C -1.728 174.389 176.117 0.001 0.000 1.036 142 I CA -1.098 60.100 61.300 -0.170 0.000 1.221 142 I CB 0.817 38.527 38.000 -0.482 0.000 1.385 142 I HN 0.459 8.517 8.210 -0.253 0.000 0.472 143 H N 9.454 128.482 119.070 -0.071 0.000 2.504 143 H HA 0.716 5.403 4.556 -0.075 -0.176 0.322 143 H C -1.334 173.976 175.328 -0.030 0.000 1.055 143 H CA -2.625 53.384 56.048 -0.064 0.000 1.231 143 H CB 2.250 31.964 29.762 -0.081 0.000 1.417 143 H HN 0.577 8.935 8.280 0.129 0.000 0.472 144 I N 1.957 122.484 120.570 -0.073 0.000 3.042 144 I HA 0.736 5.149 4.170 -0.095 -0.301 0.310 144 I C 1.206 177.229 176.117 -0.157 0.000 1.117 144 I CA -1.462 59.732 61.300 -0.176 0.000 1.003 144 I CB 2.708 40.431 38.000 -0.461 0.000 1.228 144 I HN 0.360 8.591 8.210 0.035 0.000 0.443 145 G N 4.768 113.599 108.800 0.052 0.000 2.826 145 G HA2 -0.191 3.826 3.960 0.094 0.000 0.233 145 G HA3 -0.191 3.969 3.960 0.333 0.000 0.233 145 G C -1.425 173.518 174.900 0.072 0.000 1.296 145 G CA -0.207 44.983 45.100 0.151 0.000 1.001 145 G HN 0.467 nan 8.290 nan 0.000 0.576 146 E N 1.459 121.680 120.200 0.034 0.000 2.257 146 E HA 0.116 4.480 4.350 0.024 0.000 0.278 146 E C 0.593 177.119 176.600 -0.123 0.000 1.049 146 E CA 0.265 56.666 56.400 0.002 0.000 0.876 146 E CB 0.308 30.039 29.700 0.052 0.000 1.035 146 E HN 0.114 8.510 8.360 0.061 0.000 0.419 152 A N 3.556 126.232 122.820 -0.241 0.000 1.933 152 A HA -0.047 4.216 4.320 -0.095 0.000 0.218 152 A C 1.797 179.292 177.584 -0.148 0.000 1.175 152 A CA 1.965 53.908 52.037 -0.158 0.000 0.628 152 A CB -0.395 18.549 19.000 -0.093 0.000 0.814 152 A HN 0.123 8.177 8.150 -0.161 0.000 0.444 153 L N -1.670 119.426 121.223 -0.211 0.000 2.217 153 L HA -0.276 3.973 4.340 -0.151 0.000 0.211 153 L C 2.993 179.849 176.870 -0.023 0.000 1.107 153 L CA 1.707 56.441 54.840 -0.177 0.000 0.783 153 L CB -0.587 41.246 42.059 -0.377 0.000 0.919 153 L HN -0.013 8.075 8.230 -0.236 0.000 0.442 154 Q N 0.825 120.558 119.800 -0.113 0.000 2.079 154 Q HA -0.252 4.088 4.340 -0.000 0.000 0.200 154 Q C 1.724 177.744 176.000 0.033 0.000 0.974 154 Q CA 1.660 57.426 55.803 -0.061 0.000 0.840 154 Q CB -0.522 28.143 28.738 -0.121 0.000 0.898 154 Q HN 0.671 nan 8.270 nan 0.000 0.430 155 H N 0.237 119.341 119.070 0.056 0.000 2.387 155 H HA -0.247 4.324 4.556 0.024 0.000 0.299 155 H C 1.998 177.370 175.328 0.073 0.000 1.090 155 H CA 1.797 57.875 56.048 0.049 0.000 1.332 155 H CB 0.331 30.119 29.762 0.043 0.000 1.386 155 H HN -0.540 7.555 8.280 -0.307 0.000 0.516 156 F N 1.403 121.397 119.950 0.074 0.000 2.069 156 F HA -0.412 4.148 4.527 0.056 0.000 0.298 156 F C 0.961 176.778 175.800 0.027 0.000 1.113 156 F CA 3.513 61.538 58.000 0.041 0.000 1.214 156 F CB 0.153 39.158 39.000 0.008 0.000 0.978 156 F HN -0.495 8.001 8.300 0.326 0.000 0.474 157 I N -1.957 118.693 120.570 0.134 0.000 2.286 157 I HA -0.556 3.547 4.170 -0.111 0.000 0.248 157 I C 1.799 177.863 176.117 -0.089 0.000 1.115 157 I CA 2.720 64.015 61.300 -0.008 0.000 1.392 157 I CB -1.391 36.661 38.000 0.087 0.000 1.065 157 I HN -0.283 8.089 8.210 0.271 0.000 0.418 158 D N -0.671 119.714 120.400 -0.025 0.000 2.144 158 D HA -0.283 4.332 4.640 -0.042 0.000 0.199 158 D C 2.193 178.449 176.300 -0.073 0.000 0.984 158 D CA 3.023 57.005 54.000 -0.030 0.000 0.834 158 D CB -0.397 40.420 40.800 0.028 0.000 0.955 158 D HN -0.397 7.989 8.370 0.027 0.000 0.465 159 A N -1.338 121.421 122.820 -0.102 0.000 2.014 159 A HA -0.211 4.055 4.320 -0.091 0.000 0.218 159 A C 1.075 178.545 177.584 -0.190 0.000 1.163 159 A CA 2.376 54.336 52.037 -0.129 0.000 0.652 159 A CB -0.108 18.823 19.000 -0.116 0.000 0.808 159 A HN -0.420 7.576 8.150 -0.093 0.098 0.449 160 A N -3.301 119.346 122.820 -0.289 0.000 2.072 160 A HA -0.035 4.282 4.320 -0.256 -0.151 0.216 160 A C -0.377 177.102 177.584 -0.174 0.000 1.156 160 A CA 0.300 52.165 52.037 -0.286 0.000 0.701 160 A CB 0.459 19.196 19.000 -0.438 0.000 0.816 160 A HN -0.542 7.311 8.150 -0.335 0.096 0.458 161 N N -1.305 117.305 118.700 -0.150 0.000 2.492 161 N HA -0.259 4.404 4.740 -0.130 0.000 0.260 161 N C -1.446 174.007 175.510 -0.094 0.000 1.215 161 N CA 0.799 53.775 53.050 -0.123 0.000 0.923 161 N CB 1.084 39.499 38.487 -0.119 0.000 1.092 161 N HN -0.729 7.522 8.380 -0.151 0.039 0.448 162 S N 2.567 118.217 115.700 -0.083 0.000 2.614 162 S HA 0.174 4.610 4.470 -0.057 0.000 0.275 162 S C -0.433 174.135 174.600 -0.053 0.000 1.161 162 S CA -0.698 57.466 58.200 -0.061 0.000 0.969 162 S CB 1.072 64.240 63.200 -0.052 0.000 1.059 162 S HN -0.415 7.841 8.310 -0.090 0.000 0.482 163 S N 4.771 120.445 115.700 -0.043 0.000 3.581 163 S HA -0.293 4.160 4.470 -0.027 0.000 0.354 163 S C -1.482 173.096 174.600 -0.037 0.000 1.059 163 S CA 0.855 59.036 58.200 -0.032 0.000 1.060 163 S CB -0.483 62.704 63.200 -0.022 0.000 0.908 163 S HN 0.663 8.948 8.310 -0.041 0.000 0.475 164 D N -4.246 116.116 120.400 -0.063 0.000 2.723 164 D HA -0.257 4.372 4.640 -0.131 -0.068 0.236 164 D C -0.060 176.167 176.300 -0.122 0.000 1.138 164 D CA 1.402 55.346 54.000 -0.092 0.000 0.676 164 D CB -1.031 39.748 40.800 -0.035 0.000 1.069 164 D HN 0.261 8.573 8.370 -0.068 0.017 0.430 165 S N -4.128 111.497 115.700 -0.127 0.000 2.503 165 S HA -0.095 4.384 4.470 0.016 0.000 0.217 165 S C -0.433 174.081 174.600 -0.144 0.000 0.999 165 S CA 1.349 59.509 58.200 -0.067 0.000 0.914 165 S CB 1.168 64.350 63.200 -0.030 0.000 0.782 165 S HN -0.177 8.192 8.310 -0.120 -0.131 0.520 166 C N 1.571 120.669 119.300 -0.338 0.000 2.435 166 C HA 0.507 5.027 4.460 -0.097 -0.118 0.333 166 C C -0.931 173.708 174.990 -0.586 0.000 1.202 166 C CA 0.181 59.032 59.018 -0.278 0.000 1.830 166 C CB 3.315 30.967 27.740 -0.147 0.000 2.326 166 C HN -0.629 7.673 8.230 -0.343 -0.278 0.507 167 H N 1.890 120.973 119.070 0.021 0.000 2.894 167 H HA 0.230 4.797 4.556 0.017 0.000 0.367 167 H C -1.917 173.428 175.328 0.029 0.000 1.144 167 H CA -0.724 55.335 56.048 0.018 0.000 1.180 167 H CB 3.398 33.163 29.762 0.005 0.000 1.758 167 H HN 0.082 8.502 8.280 0.085 -0.089 0.541 168 L N 3.571 124.873 121.223 0.132 0.000 2.298 168 L HA 0.542 5.220 4.340 0.082 -0.289 0.284 168 L C -1.387 175.533 176.870 0.083 0.000 1.013 168 L CA -0.774 54.120 54.840 0.090 0.000 0.824 168 L CB 1.564 43.661 42.059 0.064 0.000 1.221 168 L HN 0.367 8.667 8.230 0.116 0.000 0.418 169 V N 9.136 129.085 119.914 0.059 0.000 2.313 169 V HA 0.259 4.408 4.120 0.048 0.000 0.278 169 V C -1.969 174.157 176.094 0.054 0.000 1.017 169 V CA -0.975 61.351 62.300 0.042 0.000 0.823 169 V CB 1.637 33.464 31.823 0.006 0.000 1.010 169 V HN 0.755 8.972 8.190 0.045 0.000 0.443 170 S N 7.578 123.314 115.700 0.060 0.000 2.474 170 S HA 0.602 5.303 4.470 0.075 -0.186 0.321 170 S C -0.509 174.119 174.600 0.046 0.000 1.080 170 S CA -1.634 56.602 58.200 0.060 0.000 1.106 170 S CB 0.738 63.974 63.200 0.060 0.000 0.984 170 S HN 0.324 8.666 8.310 0.054 0.000 0.464 171 I N 8.128 128.735 120.570 0.062 0.000 2.439 171 I HA 0.397 4.616 4.170 0.082 0.000 0.283 171 I C -2.094 174.130 176.117 0.179 0.000 1.023 171 I CA -3.339 58.028 61.300 0.110 0.000 1.100 171 I CB 2.422 40.511 38.000 0.150 0.000 1.238 171 I HN 0.118 8.361 8.210 0.055 0.000 0.445 172 P HA 0.050 4.489 4.420 0.032 0.000 0.271 172 P C -2.249 175.024 177.300 -0.045 0.000 1.244 172 P CA -2.000 61.142 63.100 0.071 0.000 0.793 172 P CB -1.157 30.545 31.700 0.004 0.000 0.984 173 P HA -0.035 4.187 4.420 -0.331 0.000 0.264 173 P C -1.463 175.619 177.300 -0.364 0.000 1.183 173 P CA 0.840 63.554 63.100 -0.642 0.000 0.763 173 P CB -0.033 31.407 31.700 -0.434 0.000 0.807 174 S N 3.584 119.068 115.700 -0.359 0.000 2.611 174 S HA 0.242 4.628 4.470 -0.140 0.000 0.268 174 S C -1.691 172.831 174.600 -0.129 0.000 1.156 174 S CA -2.415 55.684 58.200 -0.168 0.000 0.817 174 S CB 0.708 63.852 63.200 -0.093 0.000 1.122 174 S HN -0.226 7.795 8.310 -0.482 0.000 0.466 175 P HA -0.027 4.373 4.420 -0.034 0.000 0.225 175 P C -0.340 176.949 177.300 -0.018 0.000 1.148 175 P CA 0.783 63.858 63.100 -0.041 0.000 0.779 175 P CB 0.233 31.915 31.700 -0.030 0.000 0.780 176 Q N -2.567 117.225 119.800 -0.013 0.000 2.249 176 Q HA 0.101 4.447 4.340 0.011 0.000 0.226 176 Q C -0.598 175.422 176.000 0.034 0.000 0.983 176 Q CA -0.844 54.966 55.803 0.010 0.000 0.930 176 Q CB 1.535 30.280 28.738 0.012 0.000 1.193 176 Q HN -0.538 7.668 8.270 -0.024 0.049 0.508 177 L N -0.364 120.886 121.223 0.046 0.000 2.305 177 L HA 0.161 4.550 4.340 0.082 0.000 0.281 177 L C 1.237 178.163 176.870 0.095 0.000 1.085 177 L CA -0.726 54.156 54.840 0.070 0.000 0.813 177 L CB 0.153 42.243 42.059 0.052 0.000 1.157 177 L HN 0.434 8.687 8.230 0.037 0.000 0.436 178 L N 5.113 126.422 121.223 0.142 0.000 2.042 178 L HA -0.366 4.081 4.340 0.178 0.000 0.210 178 L C 1.301 178.242 176.870 0.119 0.000 1.076 178 L CA 3.541 58.479 54.840 0.163 0.000 0.749 178 L CB -0.078 42.094 42.059 0.190 0.000 0.893 178 L HN 0.494 8.820 8.230 0.159 0.000 0.432 179 S N -3.520 112.239 115.700 0.098 0.000 2.423 179 S HA -0.317 4.215 4.470 0.104 0.000 0.231 179 S C 1.882 176.515 174.600 0.054 0.000 1.014 179 S CA 2.733 60.982 58.200 0.083 0.000 0.965 179 S CB -1.168 62.071 63.200 0.066 0.000 0.785 179 S HN 0.214 8.570 8.310 0.091 0.008 0.495 180 D N 2.371 122.799 120.400 0.046 0.000 2.103 180 D HA -0.190 4.462 4.640 0.019 0.000 0.199 180 D C 2.243 178.562 176.300 0.032 0.000 0.978 180 D CA 3.169 57.187 54.000 0.030 0.000 0.829 180 D CB -0.287 40.528 40.800 0.025 0.000 0.981 180 D HN -0.786 7.614 8.370 0.051 0.000 0.464 181 L N -0.976 120.275 121.223 0.047 0.000 2.046 181 L HA -0.332 4.028 4.340 0.034 0.000 0.208 181 L C 2.670 179.563 176.870 0.038 0.000 1.077 181 L CA 3.083 57.950 54.840 0.045 0.000 0.747 181 L CB -0.067 42.031 42.059 0.065 0.000 0.896 181 L HN -0.434 7.831 8.230 0.059 0.000 0.432 182 V N -1.099 118.844 119.914 0.048 0.000 2.427 182 V HA -0.451 3.679 4.120 0.016 0.000 0.248 182 V C 2.196 178.295 176.094 0.008 0.000 1.051 182 V CA 3.975 66.291 62.300 0.028 0.000 1.048 182 V CB -0.349 31.500 31.823 0.043 0.000 0.666 182 V HN 0.179 8.407 8.190 0.065 0.000 0.456 183 N N -0.825 117.883 118.700 0.015 0.000 2.289 183 N HA -0.247 4.488 4.740 -0.007 0.000 0.184 183 N C 1.647 177.151 175.510 -0.010 0.000 1.016 183 N CA 2.546 55.595 53.050 -0.001 0.000 0.872 183 N CB 0.229 38.715 38.487 -0.001 0.000 0.973 183 N HN -0.109 8.287 8.380 0.026 0.000 0.433 184 Q N -1.470 118.329 119.800 -0.003 0.000 2.403 184 Q HA -0.035 4.300 4.340 -0.009 0.000 0.203 184 Q C -0.280 175.714 176.000 -0.010 0.000 0.932 184 Q CA 0.622 56.422 55.803 -0.005 0.000 0.945 184 Q CB 0.379 29.119 28.738 0.003 0.000 1.045 184 Q HN -0.505 7.628 8.270 0.005 0.141 0.511 185 S N 0.560 116.249 115.700 -0.018 0.000 2.713 185 S HA 0.369 4.829 4.470 -0.016 0.000 0.277 185 S C -0.583 173.979 174.600 -0.062 0.000 1.168 185 S CA -2.617 55.566 58.200 -0.028 0.000 0.994 185 S CB 0.044 63.228 63.200 -0.026 0.000 1.054 185 S HN -0.498 7.615 8.310 -0.018 0.186 0.555 186 P HA -0.027 4.252 4.420 -0.234 0.000 0.218 186 P C 0.023 177.159 177.300 -0.272 0.000 1.146 186 P CA 2.132 65.131 63.100 -0.169 0.000 0.813 186 P CB -0.095 31.511 31.700 -0.158 0.000 0.778 187 I N -8.653 111.769 120.570 -0.247 0.000 3.875 187 I HA 0.274 4.288 4.170 -0.260 0.000 0.329 187 I C -0.165 175.887 176.117 -0.109 0.000 1.295 187 I CA -0.964 60.206 61.300 -0.215 0.000 1.129 187 I CB -0.348 37.537 38.000 -0.192 0.000 1.008 187 I HN -0.795 7.265 8.210 -0.193 0.033 0.413 188 G N -0.775 107.975 108.800 -0.083 0.000 2.588 188 G HA2 0.005 4.088 3.960 -0.039 0.000 0.278 188 G HA3 0.005 3.944 3.960 -0.035 0.000 0.278 188 G C -0.335 174.538 174.900 -0.045 0.000 1.307 188 G CA -0.943 44.128 45.100 -0.047 0.000 1.016 188 G HN -0.640 7.439 8.290 -0.089 0.157 0.503 189 Q N -0.172 119.608 119.800 -0.033 0.000 2.245 189 Q HA -0.124 4.196 4.340 -0.034 0.000 0.201 189 Q C 1.124 177.105 176.000 -0.032 0.000 0.955 189 Q CA 1.531 57.314 55.803 -0.033 0.000 0.870 189 Q CB 0.809 29.527 28.738 -0.033 0.000 0.945 189 Q HN -0.024 8.566 8.270 -0.028 -0.337 0.461 190 G N 0.060 108.842 108.800 -0.030 0.000 2.569 190 G HA2 -0.299 3.645 3.960 -0.026 0.000 0.259 190 G HA3 -0.299 3.647 3.960 -0.024 0.000 0.259 190 G C -1.771 173.116 174.900 -0.023 0.000 1.263 190 G CA -0.156 44.929 45.100 -0.025 0.000 0.928 190 G HN -0.241 8.031 8.290 -0.030 0.000 0.572 191 V N -2.221 117.681 119.914 -0.020 0.000 3.181 191 V HA 0.292 4.400 4.120 -0.020 0.000 0.314 191 V C -0.745 175.338 176.094 -0.018 0.000 1.173 191 V CA -1.117 61.172 62.300 -0.018 0.000 1.052 191 V CB 1.245 33.059 31.823 -0.015 0.000 1.123 191 V HN -0.286 7.893 8.190 -0.019 0.000 0.454 192 V N -0.469 119.435 119.914 -0.016 0.000 2.994 192 V HA 0.416 4.527 4.120 -0.015 0.000 0.318 192 V C -0.481 175.605 176.094 -0.012 0.000 1.085 192 V CA -0.642 61.649 62.300 -0.015 0.000 0.998 192 V CB 0.806 32.620 31.823 -0.015 0.000 1.063 192 V HN 0.155 8.335 8.190 -0.016 0.000 0.447 193 A N 0.000 122.814 122.820 -0.011 0.000 2.254 193 A HA 0.000 4.315 4.320 -0.008 0.000 0.244 193 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 193 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 193 A HN 0.000 8.144 8.150 -0.010 0.000 0.486