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 1qxn_8_B DATA FIRST_RESID 1 DATA SEQUENCE ADMGEKFDAT FKAQVKAAKA DMVMLSPKDA YKLLQENPDI TLIDVRDPDE DATA SEQUENCE LKAMGKPDVK NYKHMSRGKL EPLLAKSGLD PEKPVVVFCK TAARAALAGK DATA SEQUENCE TLREYGFKTI YNSEGGMDKW LEEGLPSLDR SHHHHHH 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 A HA 0.000 4.310 4.320 -0.017 0.000 0.244 1 A C 0.000 177.573 177.584 -0.019 0.000 1.274 1 A CA 0.000 52.028 52.037 -0.016 0.000 0.836 1 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 2 D N -0.876 119.501 120.400 -0.038 0.000 2.966 2 D HA 0.058 4.682 4.640 -0.026 0.000 0.222 2 D C -0.435 175.793 176.300 -0.120 0.000 1.292 2 D CA 0.187 54.155 54.000 -0.054 0.000 0.907 2 D CB 1.163 41.934 40.800 -0.049 0.000 1.621 2 D HN -0.380 7.962 8.370 -0.047 0.000 0.557 3 M N 1.942 121.449 119.600 -0.155 0.000 2.495 3 M HA 0.150 4.463 4.480 -0.278 0.000 0.237 3 M C 1.238 176.972 176.300 -0.943 0.000 1.131 3 M CA -1.403 53.691 55.300 -0.343 0.000 1.032 3 M CB 0.567 33.085 32.600 -0.138 0.000 1.513 3 M HN 0.352 8.604 8.290 -0.065 0.000 0.488 4 G N -0.274 108.152 108.800 -0.623 0.000 2.450 4 G HA2 -0.327 3.048 3.960 -0.975 0.000 0.220 4 G HA3 -0.327 3.520 3.960 -0.189 0.000 0.220 4 G C 1.276 175.839 174.900 -0.562 0.000 1.130 4 G CA 2.049 46.772 45.100 -0.628 0.000 0.760 4 G HN 0.249 8.288 8.290 -0.288 0.078 0.557 5 E N 0.019 119.991 120.200 -0.380 0.000 2.152 5 E HA -0.193 4.063 4.350 -0.156 0.000 0.192 5 E C 2.050 178.502 176.600 -0.246 0.000 0.983 5 E CA 2.666 58.928 56.400 -0.229 0.000 0.818 5 E CB 0.018 29.633 29.700 -0.143 0.000 0.758 5 E HN -0.423 7.835 8.360 -0.338 -0.101 0.467 6 K N -1.185 118.989 120.400 -0.377 0.000 1.991 6 K HA -0.210 4.034 4.320 -0.127 0.000 0.207 6 K C 2.691 179.216 176.600 -0.124 0.000 1.045 6 K CA 2.709 58.857 56.287 -0.232 0.000 0.937 6 K CB -0.148 32.226 32.500 -0.209 0.000 0.720 6 K HN -0.812 7.007 8.250 -0.492 0.135 0.438 7 F N -4.418 115.567 119.950 0.057 0.000 2.325 7 F HA 0.119 4.694 4.527 0.079 0.000 0.299 7 F C 1.453 177.338 175.800 0.141 0.000 1.090 7 F CA -1.262 56.796 58.000 0.096 0.000 1.392 7 F CB -1.452 37.620 39.000 0.120 0.000 1.053 7 F HN -0.420 7.264 8.300 -1.027 0.000 0.521 8 D N 1.487 122.104 120.400 0.361 0.000 2.116 8 D HA -0.474 4.400 4.640 0.390 0.000 0.193 8 D C 1.498 177.925 176.300 0.212 0.000 0.998 8 D CA 3.732 57.905 54.000 0.289 0.000 0.836 8 D CB -0.299 40.566 40.800 0.109 0.000 0.951 8 D HN -0.428 7.918 8.370 0.001 0.025 0.449 9 A N -1.883 121.011 122.820 0.124 0.000 1.908 9 A HA -0.275 4.094 4.320 0.082 0.000 0.218 9 A C 2.387 180.043 177.584 0.119 0.000 1.181 9 A CA 3.157 55.250 52.037 0.093 0.000 0.627 9 A CB -0.673 18.355 19.000 0.047 0.000 0.818 9 A HN -0.429 7.766 8.150 0.075 0.000 0.445 10 T N 0.835 115.475 114.554 0.144 0.000 2.777 10 T HA -0.330 4.063 4.350 0.072 0.000 0.266 10 T C 1.906 176.681 174.700 0.126 0.000 1.040 10 T CA 3.805 65.973 62.100 0.114 0.000 1.141 10 T CB -0.283 68.650 68.868 0.108 0.000 0.868 10 T HN -0.764 7.492 8.240 0.162 0.081 0.444 11 F N 3.483 123.482 119.950 0.082 0.000 2.095 11 F HA -0.451 4.098 4.527 0.036 0.000 0.298 11 F C 1.453 177.275 175.800 0.037 0.000 1.104 11 F CA 4.269 62.302 58.000 0.056 0.000 1.232 11 F CB 0.067 39.112 39.000 0.075 0.000 0.987 11 F HN 0.635 9.059 8.300 0.396 0.113 0.475 12 K N -1.075 119.506 120.400 0.302 0.000 2.211 12 K HA -0.324 4.116 4.320 0.200 0.000 0.203 12 K C 2.009 178.671 176.600 0.104 0.000 1.050 12 K CA 2.444 58.838 56.287 0.179 0.000 0.945 12 K CB -0.747 31.827 32.500 0.124 0.000 0.732 12 K HN 0.180 8.612 8.250 0.303 0.000 0.451 13 A N -1.632 121.238 122.820 0.082 0.000 1.897 13 A HA -0.117 4.226 4.320 0.038 0.000 0.215 13 A C 2.498 180.091 177.584 0.015 0.000 1.181 13 A CA 2.787 54.848 52.037 0.041 0.000 0.620 13 A CB -0.706 18.314 19.000 0.032 0.000 0.821 13 A HN -0.783 7.267 8.150 0.104 0.163 0.443 14 Q N -1.093 118.701 119.800 -0.009 0.000 2.049 14 Q HA -0.273 4.041 4.340 -0.043 0.000 0.198 14 Q C 2.680 178.665 176.000 -0.026 0.000 0.971 14 Q CA 3.035 58.807 55.803 -0.051 0.000 0.833 14 Q CB 0.257 28.911 28.738 -0.140 0.000 0.896 14 Q HN -0.360 7.909 8.270 -0.002 0.000 0.434 15 V N -0.115 119.807 119.914 0.014 0.000 2.490 15 V HA -0.374 3.760 4.120 0.024 0.000 0.250 15 V C 1.719 177.838 176.094 0.041 0.000 1.061 15 V CA 3.252 65.584 62.300 0.053 0.000 1.064 15 V CB -0.228 31.692 31.823 0.162 0.000 0.670 15 V HN 0.320 8.529 8.190 0.032 0.000 0.461 16 K N -0.205 120.220 120.400 0.042 0.000 2.097 16 K HA -0.322 4.017 4.320 0.033 0.000 0.205 16 K C 1.922 178.532 176.600 0.016 0.000 1.050 16 K CA 3.435 59.740 56.287 0.031 0.000 0.938 16 K CB -0.287 32.233 32.500 0.033 0.000 0.718 16 K HN -0.379 7.885 8.250 0.050 0.017 0.442 17 A N -1.319 121.506 122.820 0.007 0.000 1.978 17 A HA -0.239 4.081 4.320 -0.000 0.000 0.220 17 A C 1.659 179.238 177.584 -0.009 0.000 1.170 17 A CA 2.850 54.885 52.037 -0.003 0.000 0.636 17 A CB -0.826 18.167 19.000 -0.011 0.000 0.810 17 A HN -0.527 7.628 8.150 0.008 0.000 0.448 18 A N -4.185 118.630 122.820 -0.009 0.000 1.969 18 A HA -0.255 4.049 4.320 -0.026 0.000 0.218 18 A C 0.823 178.401 177.584 -0.010 0.000 1.169 18 A CA 2.342 54.369 52.037 -0.016 0.000 0.635 18 A CB -0.443 18.548 19.000 -0.015 0.000 0.810 18 A HN -0.286 7.837 8.150 -0.005 0.024 0.445 19 K N -3.322 117.079 120.400 0.002 0.000 2.296 19 K HA -0.124 4.200 4.320 0.008 0.000 0.200 19 K C 1.616 178.223 176.600 0.011 0.000 1.048 19 K CA 1.994 58.287 56.287 0.009 0.000 0.966 19 K CB 0.120 32.630 32.500 0.016 0.000 0.754 19 K HN -0.663 7.467 8.250 0.006 0.124 0.466 20 A N -1.130 121.694 122.820 0.006 0.000 2.178 20 A HA -0.030 4.298 4.320 0.013 0.000 0.211 20 A C 0.360 177.943 177.584 -0.002 0.000 1.157 20 A CA 1.325 53.366 52.037 0.007 0.000 0.780 20 A CB -0.238 18.766 19.000 0.007 0.000 0.828 20 A HN -0.535 7.461 8.150 0.004 0.157 0.476 21 D N -2.350 118.043 120.400 -0.011 0.000 2.269 21 D HA -0.073 4.554 4.640 -0.021 0.000 0.208 21 D C -0.657 175.626 176.300 -0.027 0.000 0.963 21 D CA 1.804 55.790 54.000 -0.024 0.000 0.864 21 D CB 0.774 41.552 40.800 -0.037 0.000 0.936 21 D HN -0.278 8.038 8.370 -0.011 0.047 0.505 22 M N -7.528 112.061 119.600 -0.018 0.000 2.819 22 M HA 0.236 4.692 4.480 -0.040 0.000 0.300 22 M C -0.959 175.342 176.300 0.002 0.000 1.237 22 M CA -1.447 53.839 55.300 -0.023 0.000 0.813 22 M CB 2.825 35.410 32.600 -0.026 0.000 1.755 22 M HN -1.053 7.193 8.290 -0.008 0.040 0.484 23 V N 0.731 120.643 119.914 -0.003 0.000 2.421 23 V HA 0.003 4.152 4.120 0.047 0.000 0.271 23 V C -0.781 175.384 176.094 0.120 0.000 1.031 23 V CA -0.336 61.995 62.300 0.052 0.000 1.032 23 V CB -0.731 31.119 31.823 0.044 0.000 1.009 23 V HN -0.056 8.103 8.190 -0.051 0.000 0.477 24 M N 7.420 127.079 119.600 0.100 0.000 2.193 24 M HA 0.095 4.785 4.480 0.113 -0.141 0.342 24 M C -0.770 175.607 176.300 0.128 0.000 1.413 24 M CA 0.055 55.418 55.300 0.105 0.000 1.191 24 M CB -1.133 31.510 32.600 0.071 0.000 1.633 24 M HN 0.341 8.676 8.290 0.075 0.000 0.458 25 L N 5.589 126.907 121.223 0.160 0.000 2.464 25 L HA 0.603 5.015 4.340 0.119 0.000 0.264 25 L C -1.413 175.534 176.870 0.129 0.000 1.062 25 L CA -1.325 53.600 54.840 0.142 0.000 0.935 25 L CB 3.704 45.851 42.059 0.147 0.000 1.603 25 L HN 0.944 9.282 8.230 0.179 0.000 0.528 26 S N -3.967 111.802 115.700 0.114 0.000 2.526 26 S HA 0.562 5.127 4.470 0.160 0.000 0.293 26 S C -1.320 173.377 174.600 0.161 0.000 1.092 26 S CA -3.046 55.233 58.200 0.132 0.000 0.980 26 S CB 0.821 64.072 63.200 0.084 0.000 1.048 26 S HN -0.158 8.205 8.310 0.088 0.000 0.483 27 P HA -0.222 4.444 4.420 0.411 0.000 0.222 27 P C 1.124 178.458 177.300 0.055 0.000 1.142 27 P CA 1.806 65.083 63.100 0.295 0.000 0.788 27 P CB 0.100 32.078 31.700 0.462 0.000 0.767 28 K N -2.459 117.952 120.400 0.017 0.000 2.031 28 K HA -0.210 4.069 4.320 -0.069 0.000 0.205 28 K C 2.227 178.835 176.600 0.014 0.000 1.049 28 K CA 3.712 59.988 56.287 -0.019 0.000 0.939 28 K CB -0.441 32.045 32.500 -0.022 0.000 0.717 28 K HN 0.121 8.334 8.250 0.051 0.068 0.438 29 D N -0.951 119.455 120.400 0.010 0.000 2.194 29 D HA -0.089 4.527 4.640 -0.039 0.000 0.204 29 D C 1.674 177.934 176.300 -0.066 0.000 0.964 29 D CA 2.717 56.700 54.000 -0.029 0.000 0.846 29 D CB 0.220 41.004 40.800 -0.027 0.000 0.962 29 D HN -0.546 7.840 8.370 0.026 0.000 0.490 30 A N -0.198 122.616 122.820 -0.010 0.000 1.877 30 A HA -0.228 3.969 4.320 -0.205 0.000 0.216 30 A C 1.605 179.223 177.584 0.057 0.000 1.186 30 A CA 3.143 55.169 52.037 -0.019 0.000 0.620 30 A CB -0.631 18.444 19.000 0.124 0.000 0.822 30 A HN 0.412 8.486 8.150 0.047 0.103 0.443 31 Y N -0.690 119.621 120.300 0.020 0.000 2.293 31 Y HA -0.397 4.236 4.550 0.139 0.000 0.291 31 Y C 1.453 177.338 175.900 -0.025 0.000 1.137 31 Y CA 2.715 60.837 58.100 0.038 0.000 1.202 31 Y CB -0.064 38.332 38.460 -0.107 0.000 0.990 31 Y HN -0.172 8.125 8.280 0.219 0.114 0.537 32 K N 0.233 120.508 120.400 -0.207 0.000 2.026 32 K HA -0.372 3.702 4.320 -0.410 0.000 0.208 32 K C 2.086 178.539 176.600 -0.244 0.000 1.048 32 K CA 3.586 59.709 56.287 -0.273 0.000 0.929 32 K CB -0.310 32.108 32.500 -0.135 0.000 0.713 32 K HN -0.611 7.493 8.250 -0.051 0.115 0.439 33 L N -4.328 116.785 121.223 -0.184 0.000 2.217 33 L HA -0.189 4.079 4.340 -0.120 0.000 0.211 33 L C 2.121 178.922 176.870 -0.116 0.000 1.107 33 L CA 3.042 57.795 54.840 -0.145 0.000 0.783 33 L CB -0.646 41.304 42.059 -0.181 0.000 0.919 33 L HN -0.557 7.568 8.230 -0.174 0.000 0.442 34 L N -2.538 118.609 121.223 -0.128 0.000 2.044 34 L HA -0.286 4.048 4.340 -0.010 0.000 0.205 34 L C 2.077 178.869 176.870 -0.130 0.000 1.075 34 L CA 2.350 57.151 54.840 -0.066 0.000 0.747 34 L CB -0.250 41.831 42.059 0.038 0.000 0.903 34 L HN -0.642 7.364 8.230 -0.152 0.134 0.435 35 Q N -3.693 115.904 119.800 -0.337 0.000 2.297 35 Q HA -0.306 3.916 4.340 -0.196 0.000 0.204 35 Q C 1.843 177.732 176.000 -0.184 0.000 0.962 35 Q CA 2.347 57.947 55.803 -0.340 0.000 0.879 35 Q CB 0.054 28.356 28.738 -0.727 0.000 0.947 35 Q HN 0.131 7.990 8.270 -0.506 0.107 0.462 36 E N -2.528 117.575 120.200 -0.163 0.000 2.489 36 E HA -0.012 4.288 4.350 -0.083 0.000 0.204 36 E C -0.530 176.036 176.600 -0.056 0.000 1.006 36 E CA -0.271 56.071 56.400 -0.097 0.000 0.936 36 E CB 0.976 30.618 29.700 -0.096 0.000 1.002 36 E HN -0.580 7.634 8.360 -0.194 0.029 0.488 37 N N -0.856 117.815 118.700 -0.048 0.000 2.491 37 N HA 0.360 5.094 4.740 -0.010 0.000 0.274 37 N C -1.887 173.625 175.510 0.003 0.000 1.023 37 N CA -2.402 50.639 53.050 -0.014 0.000 0.902 37 N CB 1.218 39.705 38.487 -0.000 0.000 1.267 37 N HN -0.702 7.528 8.380 -0.070 0.108 0.503 38 P HA 0.043 4.478 4.420 0.025 0.000 0.242 38 P C -1.325 175.995 177.300 0.033 0.000 1.197 38 P CA 0.823 63.936 63.100 0.021 0.000 0.765 38 P CB 0.330 32.040 31.700 0.016 0.000 0.936 39 D N -4.616 115.805 120.400 0.036 0.000 2.422 39 D HA 0.037 4.703 4.640 0.044 0.000 0.218 39 D C -0.445 175.898 176.300 0.072 0.000 1.047 39 D CA 0.125 54.153 54.000 0.046 0.000 0.885 39 D CB 1.117 41.938 40.800 0.035 0.000 1.035 39 D HN 0.064 8.362 8.370 0.030 0.090 0.502 40 I N 1.848 122.465 120.570 0.078 0.000 2.421 40 I HA 0.164 4.691 4.170 0.148 -0.269 0.291 40 I C -0.426 175.762 176.117 0.119 0.000 1.089 40 I CA 0.372 61.742 61.300 0.117 0.000 1.354 40 I CB -0.534 37.532 38.000 0.110 0.000 1.413 40 I HN -0.941 7.303 8.210 0.057 0.000 0.513 41 T N 8.885 123.528 114.554 0.148 0.000 2.867 41 T HA 0.419 4.965 4.350 0.125 -0.121 0.282 41 T C -1.286 173.511 174.700 0.161 0.000 1.000 41 T CA -1.217 60.968 62.100 0.142 0.000 1.042 41 T CB 1.412 70.363 68.868 0.137 0.000 0.973 41 T HN -0.085 8.257 8.240 0.170 0.000 0.465 42 L N 6.418 127.735 121.223 0.158 0.000 2.282 42 L HA 0.834 5.503 4.340 0.160 -0.233 0.288 42 L C -2.349 174.639 176.870 0.197 0.000 1.033 42 L CA -1.360 53.575 54.840 0.158 0.000 0.807 42 L CB 2.661 44.773 42.059 0.088 0.000 1.209 42 L HN 0.755 9.082 8.230 0.161 0.000 0.423 43 I N 7.953 128.623 120.570 0.167 0.000 2.307 43 I HA 0.520 5.022 4.170 0.178 -0.225 0.289 43 I C -1.523 174.714 176.117 0.200 0.000 1.021 43 I CA -0.960 60.436 61.300 0.160 0.000 1.224 43 I CB 1.707 39.751 38.000 0.073 0.000 1.376 43 I HN 0.891 9.192 8.210 0.152 0.000 0.470 44 D N 8.206 128.799 120.400 0.321 0.000 2.193 44 D HA 0.239 5.034 4.640 0.258 0.000 0.244 44 D C -1.337 175.122 176.300 0.265 0.000 1.064 44 D CA -1.339 52.861 54.000 0.332 0.000 0.845 44 D CB 2.514 43.532 40.800 0.362 0.000 1.148 44 D HN -0.132 8.497 8.370 0.431 0.000 0.464 45 V N 3.391 123.390 119.914 0.141 0.000 2.305 45 V HA 0.262 4.317 4.120 -0.108 0.000 0.275 45 V C -1.293 174.839 176.094 0.063 0.000 1.020 45 V CA -1.355 60.957 62.300 0.019 0.000 0.811 45 V CB -1.264 30.548 31.823 -0.019 0.000 1.031 45 V HN -0.334 7.940 8.190 0.139 0.000 0.439 46 R N 3.206 123.801 120.500 0.158 0.000 2.764 46 R HA 0.337 4.725 4.340 0.080 0.000 0.270 46 R C -1.917 174.509 176.300 0.209 0.000 1.014 46 R CA -2.471 53.733 56.100 0.175 0.000 0.904 46 R CB 4.039 34.449 30.300 0.183 0.000 1.236 46 R HN -0.787 7.590 8.270 0.178 0.000 0.466 47 D N 0.775 121.251 120.400 0.127 0.000 2.389 47 D HA 0.194 4.897 4.640 0.106 0.000 0.247 47 D C 0.920 177.308 176.300 0.147 0.000 1.128 47 D CA -1.901 52.168 54.000 0.114 0.000 0.884 47 D CB 1.926 42.764 40.800 0.063 0.000 1.194 47 D HN 0.115 8.538 8.370 0.088 0.000 0.441 48 P HA -0.184 4.305 4.420 0.115 0.000 0.221 48 P C 0.619 177.955 177.300 0.059 0.000 1.150 48 P CA 1.805 64.979 63.100 0.123 0.000 0.800 48 P CB 0.265 32.040 31.700 0.125 0.000 0.787 49 D N -1.748 118.685 120.400 0.055 0.000 2.194 49 D HA -0.102 4.560 4.640 0.037 0.000 0.204 49 D C 1.843 178.167 176.300 0.039 0.000 0.964 49 D CA 2.764 56.789 54.000 0.041 0.000 0.846 49 D CB 0.084 40.906 40.800 0.037 0.000 0.962 49 D HN -0.090 8.547 8.370 0.062 -0.230 0.490 50 E N 0.553 120.779 120.200 0.043 0.000 2.150 50 E HA -0.294 4.078 4.350 0.036 0.000 0.193 50 E C 2.410 179.026 176.600 0.026 0.000 0.985 50 E CA 2.912 59.334 56.400 0.038 0.000 0.814 50 E CB -0.010 29.715 29.700 0.041 0.000 0.752 50 E HN -0.744 7.743 8.360 0.051 -0.096 0.466 51 L N -0.912 120.322 121.223 0.018 0.000 2.093 51 L HA -0.220 4.259 4.340 -0.026 -0.156 0.208 51 L C 1.770 178.632 176.870 -0.014 0.000 1.085 51 L CA 2.989 57.817 54.840 -0.020 0.000 0.755 51 L CB -0.110 41.904 42.059 -0.075 0.000 0.904 51 L HN -0.094 8.042 8.230 0.035 0.114 0.435 52 K N -2.525 117.879 120.400 0.006 0.000 2.097 52 K HA -0.422 3.901 4.320 0.004 0.000 0.205 52 K C 2.119 178.730 176.600 0.019 0.000 1.050 52 K CA 3.501 59.797 56.287 0.015 0.000 0.938 52 K CB -0.346 32.173 32.500 0.032 0.000 0.718 52 K HN -0.586 7.551 8.250 0.016 0.122 0.442 53 A N -2.315 120.524 122.820 0.032 0.000 1.878 53 A HA -0.133 4.236 4.320 0.082 0.000 0.213 53 A C 1.187 178.779 177.584 0.013 0.000 1.192 53 A CA 2.387 54.453 52.037 0.049 0.000 0.619 53 A CB 0.173 19.212 19.000 0.065 0.000 0.837 53 A HN -0.486 7.603 8.150 0.033 0.081 0.446 54 M N -4.001 115.607 119.600 0.013 0.000 2.552 54 M HA 0.002 4.490 4.480 0.013 0.000 0.264 54 M C 0.027 176.329 176.300 0.004 0.000 1.159 54 M CA 0.990 56.299 55.300 0.014 0.000 1.176 54 M CB 2.030 34.648 32.600 0.031 0.000 1.327 54 M HN -0.123 8.179 8.290 0.019 0.000 0.481 55 G N -2.681 106.114 108.800 -0.008 0.000 2.381 55 G HA2 -0.183 3.958 3.960 -0.030 0.000 0.672 55 G HA3 -0.183 3.775 3.960 -0.003 0.000 0.672 55 G C -2.479 172.390 174.900 -0.052 0.000 1.324 55 G CA -0.646 44.442 45.100 -0.020 0.000 0.975 55 G HN -0.916 7.369 8.290 -0.008 0.000 0.593 56 K N -3.126 117.214 120.400 -0.100 0.000 2.512 56 K HA 0.581 4.732 4.320 -0.282 0.000 0.263 56 K C -2.898 173.474 176.600 -0.380 0.000 0.966 56 K CA -3.395 52.737 56.287 -0.257 0.000 0.851 56 K CB 1.664 34.033 32.500 -0.218 0.000 1.395 56 K HN -0.382 7.828 8.250 -0.068 0.000 0.440 57 P HA 0.043 4.426 4.420 -0.322 -0.156 0.262 57 P C -1.181 175.896 177.300 -0.371 0.000 1.199 57 P CA 0.039 62.653 63.100 -0.810 0.000 0.763 57 P CB -0.094 30.624 31.700 -1.636 0.000 0.790 58 D N 6.579 126.965 120.400 -0.023 0.000 2.639 58 D HA 0.082 4.761 4.640 0.064 0.000 0.233 58 D C -1.159 175.223 176.300 0.137 0.000 1.161 58 D CA -1.105 52.929 54.000 0.057 0.000 1.003 58 D CB -0.584 40.251 40.800 0.059 0.000 1.034 58 D HN 0.218 8.531 8.370 0.119 0.128 0.514 59 V N -0.174 119.842 119.914 0.170 0.000 3.177 59 V HA 0.397 4.700 4.120 0.305 0.000 0.319 59 V C -0.263 175.950 176.094 0.199 0.000 1.125 59 V CA -3.074 59.380 62.300 0.257 0.000 1.029 59 V CB 3.492 35.513 31.823 0.329 0.000 1.119 59 V HN -0.894 7.329 8.190 0.123 0.041 0.452 60 K N -1.345 119.153 120.400 0.163 0.000 2.167 60 K HA -0.120 4.263 4.320 0.106 0.000 0.203 60 K C 0.161 176.826 176.600 0.107 0.000 1.052 60 K CA 2.298 58.653 56.287 0.113 0.000 0.956 60 K CB -0.072 32.475 32.500 0.078 0.000 0.735 60 K HN 0.526 8.878 8.250 0.170 0.000 0.451 61 N N -1.744 117.033 118.700 0.127 0.000 2.886 61 N HA 0.091 4.883 4.740 0.087 0.000 0.285 61 N C -2.388 173.224 175.510 0.169 0.000 1.706 61 N CA -1.577 51.542 53.050 0.115 0.000 0.904 61 N CB -1.640 36.902 38.487 0.093 0.000 1.224 61 N HN -0.185 8.260 8.380 0.143 0.021 0.488 62 Y N 2.346 122.664 120.300 0.029 0.000 2.335 62 Y HA 0.740 5.473 4.550 0.004 -0.181 0.338 62 Y C -1.074 174.840 175.900 0.023 0.000 0.977 62 Y CA -1.905 56.198 58.100 0.006 0.000 1.114 62 Y CB 2.011 40.448 38.460 -0.039 0.000 1.182 62 Y HN -0.540 7.851 8.280 0.185 0.000 0.463 63 K N 8.717 128.981 120.400 -0.228 0.000 2.450 63 K HA 0.313 4.353 4.320 -0.467 0.000 0.257 63 K C -1.551 174.900 176.600 -0.250 0.000 0.953 63 K CA -1.590 54.503 56.287 -0.323 0.000 0.844 63 K CB 2.302 34.750 32.500 -0.087 0.000 1.103 63 K HN 0.555 8.869 8.250 0.106 0.000 0.429 64 H N 6.817 125.593 119.070 -0.489 0.000 2.800 64 H HA 0.162 4.902 4.556 0.012 -0.177 0.291 64 H C -0.349 174.934 175.328 -0.076 0.000 1.076 64 H CA -0.288 55.660 56.048 -0.167 0.000 1.452 64 H CB 0.692 30.375 29.762 -0.131 0.000 1.461 64 H HN 0.506 8.525 8.280 -0.435 0.000 0.488 65 M N 9.839 129.333 119.600 -0.176 0.000 2.131 65 M HA 0.151 4.556 4.480 -0.125 0.000 0.345 65 M C -1.788 174.367 176.300 -0.242 0.000 1.060 65 M CA -0.953 54.251 55.300 -0.160 0.000 1.011 65 M CB 0.963 33.516 32.600 -0.078 0.000 1.328 65 M HN -0.332 7.878 8.290 -0.135 0.000 0.396 66 S N 5.113 120.650 115.700 -0.272 0.000 2.406 66 S HA 0.196 4.536 4.470 -0.216 0.000 0.224 66 S C -0.895 173.638 174.600 -0.113 0.000 1.426 66 S CA -0.772 57.284 58.200 -0.240 0.000 1.179 66 S CB 0.751 63.745 63.200 -0.342 0.000 1.042 66 S HN 0.216 8.387 8.310 -0.232 0.000 0.479 67 R N 4.634 125.086 120.500 -0.081 0.000 2.471 67 R HA 0.334 4.650 4.340 -0.041 0.000 0.113 67 R C 0.547 176.825 176.300 -0.037 0.000 1.392 67 R CA -1.123 54.949 56.100 -0.047 0.000 1.211 67 R CB 1.160 31.438 30.300 -0.037 0.000 1.102 67 R HN -0.113 8.105 8.270 -0.087 0.000 0.430 68 G N -1.024 107.760 108.800 -0.026 0.000 2.411 68 G HA2 0.055 4.003 3.960 -0.019 0.000 0.213 68 G HA3 0.055 4.006 3.960 -0.015 0.000 0.213 68 G C 0.268 175.155 174.900 -0.022 0.000 1.166 68 G CA 0.900 45.988 45.100 -0.020 0.000 0.802 68 G HN -0.230 8.201 8.290 -0.024 -0.155 0.533 69 K N -1.092 119.295 120.400 -0.023 0.000 3.257 69 K HA 0.299 4.601 4.320 -0.030 0.000 0.196 69 K C -1.102 175.482 176.600 -0.027 0.000 1.089 69 K CA -1.042 55.231 56.287 -0.024 0.000 0.959 69 K CB 1.324 33.816 32.500 -0.014 0.000 0.719 69 K HN -0.059 8.589 8.250 -0.022 -0.412 0.446 70 L N -6.279 114.920 121.223 -0.039 0.000 4.914 70 L HA -0.442 3.866 4.340 -0.055 0.000 0.443 70 L C -0.311 176.544 176.870 -0.025 0.000 1.095 70 L CA 2.174 56.988 54.840 -0.044 0.000 0.975 70 L CB -1.750 40.278 42.059 -0.053 0.000 1.914 70 L HN -0.399 7.804 8.230 -0.045 0.000 0.837 71 E N -0.063 120.130 120.200 -0.012 0.000 2.035 71 E HA -0.270 4.088 4.350 0.014 0.000 0.204 71 E C 0.171 176.767 176.600 -0.008 0.000 1.025 71 E CA 3.614 60.014 56.400 0.000 0.000 0.835 71 E CB -2.201 27.501 29.700 0.004 0.000 0.764 71 E HN 0.478 8.697 8.360 -0.013 0.133 0.457 72 P HA -0.049 4.363 4.420 -0.014 0.000 0.229 72 P C -0.007 177.285 177.300 -0.014 0.000 1.160 72 P CA 1.350 64.442 63.100 -0.014 0.000 0.777 72 P CB -0.291 31.400 31.700 -0.014 0.000 0.814 73 L N -2.987 118.225 121.223 -0.018 0.000 2.446 73 L HA -0.019 4.311 4.340 -0.018 0.000 0.219 73 L C 1.419 178.282 176.870 -0.012 0.000 1.116 73 L CA 1.176 56.003 54.840 -0.021 0.000 0.844 73 L CB -0.461 41.575 42.059 -0.038 0.000 0.970 73 L HN -0.758 7.298 8.230 -0.022 0.162 0.457 74 L N 0.631 121.851 121.223 -0.005 0.000 2.012 74 L HA -0.325 4.019 4.340 0.008 0.000 0.210 74 L C 1.590 178.479 176.870 0.030 0.000 1.073 74 L CA 3.081 57.928 54.840 0.012 0.000 0.748 74 L CB -0.658 41.410 42.059 0.016 0.000 0.891 74 L HN -0.518 7.663 8.230 -0.009 0.044 0.431 75 A N -4.909 117.922 122.820 0.019 0.000 2.015 75 A HA -0.279 4.062 4.320 0.035 0.000 0.219 75 A C 1.566 179.160 177.584 0.016 0.000 1.163 75 A CA 2.618 54.667 52.037 0.021 0.000 0.646 75 A CB -0.572 18.432 19.000 0.006 0.000 0.806 75 A HN 0.294 8.449 8.150 0.008 0.000 0.448 76 K N -3.308 117.097 120.400 0.007 0.000 2.217 76 K HA -0.183 4.139 4.320 0.002 0.000 0.202 76 K C 1.366 177.968 176.600 0.004 0.000 1.051 76 K CA 1.628 57.916 56.287 0.002 0.000 0.952 76 K CB -0.486 32.010 32.500 -0.006 0.000 0.736 76 K HN -0.036 8.079 8.250 0.004 0.137 0.453 77 S N -3.365 112.341 115.700 0.010 0.000 2.406 77 S HA -0.046 4.423 4.470 -0.002 0.000 0.228 77 S C 0.681 175.296 174.600 0.026 0.000 1.020 77 S CA 1.235 59.443 58.200 0.012 0.000 0.965 77 S CB 1.201 64.413 63.200 0.019 0.000 0.798 77 S HN -0.536 7.761 8.310 0.013 0.021 0.488 78 G N 1.984 110.807 108.800 0.038 0.000 2.467 78 G HA2 -0.380 3.602 3.960 0.036 0.000 0.242 78 G HA3 -0.380 3.598 3.960 0.030 0.000 0.242 78 G C -0.916 174.023 174.900 0.065 0.000 1.127 78 G CA -0.115 45.010 45.100 0.041 0.000 0.924 78 G HN -0.575 7.740 8.290 0.042 0.000 0.499 79 L N -0.701 120.587 121.223 0.108 0.000 2.343 79 L HA 0.181 4.608 4.340 0.145 0.000 0.275 79 L C -1.095 175.854 176.870 0.131 0.000 1.056 79 L CA -0.660 54.287 54.840 0.179 0.000 0.804 79 L CB 0.812 43.074 42.059 0.338 0.000 1.203 79 L HN -0.621 7.673 8.230 0.106 0.000 0.440 80 D N 1.027 121.433 120.400 0.011 0.000 2.879 80 D HA 0.326 4.904 4.640 -0.102 0.000 0.236 80 D C -2.001 173.968 176.300 -0.551 0.000 1.171 80 D CA -2.595 51.309 54.000 -0.161 0.000 0.868 80 D CB 3.432 44.172 40.800 -0.100 0.000 1.598 80 D HN -0.055 8.328 8.370 0.022 0.000 0.497 81 P HA 0.017 2.988 4.420 -2.415 0.000 0.269 81 P C -1.461 175.520 177.300 -0.531 0.000 1.376 81 P CA 0.412 62.843 63.100 -1.116 0.000 0.775 81 P CB -0.663 30.713 31.700 -0.540 0.000 1.345 82 E N -4.751 115.232 120.200 -0.361 0.000 2.498 82 E HA 0.047 4.301 4.350 -0.160 0.000 0.203 82 E C -0.178 176.345 176.600 -0.129 0.000 1.013 82 E CA -0.541 55.748 56.400 -0.184 0.000 0.927 82 E CB 0.081 29.710 29.700 -0.117 0.000 1.012 82 E HN 0.110 8.101 8.360 -0.373 0.145 0.482 83 K N 0.537 120.840 120.400 -0.161 0.000 2.292 83 K HA 0.379 4.698 4.320 -0.002 0.000 0.257 83 K C -2.227 174.412 176.600 0.065 0.000 0.940 83 K CA -2.967 53.305 56.287 -0.025 0.000 0.811 83 K CB 1.514 34.024 32.500 0.016 0.000 1.120 83 K HN -0.706 7.284 8.250 -0.322 0.067 0.428 84 P HA 0.087 4.723 4.420 0.154 -0.123 0.271 84 P C -1.680 175.783 177.300 0.272 0.000 1.216 84 P CA -0.630 62.584 63.100 0.191 0.000 0.776 84 P CB 0.281 32.118 31.700 0.228 0.000 0.881 85 V N -2.204 117.890 119.914 0.299 0.000 3.049 85 V HA 0.928 5.380 4.120 0.283 -0.163 0.309 85 V C -2.084 174.222 176.094 0.355 0.000 1.148 85 V CA -2.856 59.621 62.300 0.296 0.000 0.990 85 V CB 4.045 36.015 31.823 0.245 0.000 1.039 85 V HN 0.787 9.108 8.190 0.219 0.000 0.430 86 V N 2.947 123.058 119.914 0.328 0.000 2.735 86 V HA 0.755 5.345 4.120 0.385 -0.238 0.310 86 V C -2.039 174.185 176.094 0.217 0.000 1.061 86 V CA -3.183 59.321 62.300 0.340 0.000 0.913 86 V CB 4.095 36.108 31.823 0.316 0.000 1.005 86 V HN 0.358 8.700 8.190 0.254 0.000 0.428 87 V N 3.399 123.434 119.914 0.201 0.000 2.834 87 V HA 1.010 5.453 4.120 0.162 -0.226 0.313 87 V C -1.906 174.346 176.094 0.263 0.000 1.060 87 V CA -3.761 58.642 62.300 0.173 0.000 0.989 87 V CB 1.906 33.786 31.823 0.095 0.000 1.041 87 V HN 0.844 9.163 8.190 0.214 0.000 0.459 88 F N 5.749 125.708 119.950 0.016 0.000 2.445 88 F HA 0.649 5.190 4.527 0.023 0.000 0.348 88 F C -1.187 174.611 175.800 -0.004 0.000 1.125 88 F CA -2.675 55.317 58.000 -0.014 0.000 0.983 88 F CB 1.105 40.021 39.000 -0.141 0.000 1.198 88 F HN -0.352 8.091 8.300 0.238 0.000 0.436 89 C N 8.550 127.610 119.300 -0.400 0.000 2.921 89 C HA -0.246 3.985 4.460 -0.381 0.000 0.308 89 C C -0.285 174.621 174.990 -0.141 0.000 0.800 89 C CA -0.093 58.708 59.018 -0.362 0.000 2.802 89 C CB -1.232 26.258 27.740 -0.416 0.000 1.532 89 C HN 1.134 9.188 8.230 -0.294 0.000 0.438 90 K N 4.645 124.990 120.400 -0.091 0.000 2.487 90 K HA 0.002 4.421 4.320 -0.032 -0.119 0.192 90 K C -0.696 175.880 176.600 -0.040 0.000 1.027 90 K CA 0.110 56.372 56.287 -0.042 0.000 1.054 90 K CB -1.219 31.271 32.500 -0.016 0.000 0.824 90 K HN 0.316 8.505 8.250 -0.102 0.000 0.510 91 T N 0.405 114.921 114.554 -0.063 0.000 2.934 91 T HA 0.037 4.371 4.350 -0.027 0.000 0.283 91 T C 0.810 175.486 174.700 -0.040 0.000 1.005 91 T CA -1.060 61.012 62.100 -0.047 0.000 1.041 91 T CB 1.108 69.941 68.868 -0.058 0.000 1.042 91 T HN -0.914 7.169 8.240 -0.100 0.098 0.505 92 A N 6.169 128.975 122.820 -0.024 0.000 3.669 92 A HA -0.369 3.945 4.320 -0.011 0.000 0.348 92 A C -0.142 177.435 177.584 -0.011 0.000 1.734 92 A CA 2.240 54.267 52.037 -0.016 0.000 0.908 92 A CB -2.191 16.797 19.000 -0.019 0.000 1.468 92 A HN 0.535 8.674 8.150 -0.019 0.000 0.604 93 A N 2.232 125.043 122.820 -0.016 0.000 2.014 93 A HA -0.217 4.098 4.320 -0.009 0.000 0.218 93 A C -0.245 177.330 177.584 -0.015 0.000 1.163 93 A CA 0.385 52.414 52.037 -0.013 0.000 0.652 93 A CB 1.207 20.199 19.000 -0.013 0.000 0.808 93 A HN 0.020 8.157 8.150 -0.022 0.000 0.449 94 R N -5.213 115.275 120.500 -0.020 0.000 2.650 94 R HA -0.381 4.038 4.340 -0.021 -0.092 0.315 94 R C -0.026 176.262 176.300 -0.019 0.000 0.986 94 R CA 0.217 56.307 56.100 -0.017 0.000 0.744 94 R CB -2.347 27.950 30.300 -0.005 0.000 2.072 94 R HN -0.274 7.839 8.270 -0.028 0.140 0.477 95 A N 1.512 124.319 122.820 -0.021 0.000 2.172 95 A HA -0.223 4.091 4.320 -0.010 0.000 0.216 95 A C 0.405 177.983 177.584 -0.010 0.000 1.154 95 A CA 2.540 54.572 52.037 -0.009 0.000 0.701 95 A CB -0.010 18.996 19.000 0.010 0.000 0.789 95 A HN 0.357 8.369 8.150 -0.032 0.119 0.465 96 A N -2.132 120.680 122.820 -0.013 0.000 1.978 96 A HA -0.228 4.085 4.320 -0.012 0.000 0.220 96 A C 1.535 179.098 177.584 -0.035 0.000 1.170 96 A CA 2.582 54.608 52.037 -0.017 0.000 0.636 96 A CB -0.707 18.286 19.000 -0.011 0.000 0.810 96 A HN 0.058 8.132 8.150 -0.013 0.068 0.448 97 L N -3.128 118.074 121.223 -0.034 0.000 2.240 97 L HA -0.046 4.262 4.340 -0.054 0.000 0.211 97 L C 2.124 178.959 176.870 -0.059 0.000 1.106 97 L CA 1.867 56.680 54.840 -0.045 0.000 0.793 97 L CB -1.378 40.663 42.059 -0.031 0.000 0.927 97 L HN -0.331 7.856 8.230 -0.026 0.028 0.446 98 A N -1.531 121.259 122.820 -0.050 0.000 1.968 98 A HA -0.091 4.190 4.320 -0.065 0.000 0.217 98 A C 1.166 178.689 177.584 -0.102 0.000 1.169 98 A CA 2.282 54.282 52.037 -0.063 0.000 0.638 98 A CB -0.290 18.689 19.000 -0.036 0.000 0.812 98 A HN -0.606 7.365 8.150 -0.037 0.157 0.446 99 G N -2.733 106.015 108.800 -0.085 0.000 2.645 99 G HA2 0.120 3.994 3.960 -0.144 0.000 0.207 99 G HA3 0.120 4.045 3.960 -0.058 0.000 0.207 99 G C 0.671 175.492 174.900 -0.132 0.000 1.145 99 G CA 0.699 45.737 45.100 -0.104 0.000 0.831 99 G HN -0.244 7.990 8.290 -0.058 0.021 0.563 100 K N 1.015 121.350 120.400 -0.109 0.000 2.147 100 K HA -0.201 4.055 4.320 -0.107 0.000 0.205 100 K C 1.960 178.443 176.600 -0.195 0.000 1.049 100 K CA 2.926 59.141 56.287 -0.120 0.000 0.936 100 K CB -0.233 32.216 32.500 -0.085 0.000 0.722 100 K HN 0.043 8.244 8.250 -0.082 0.000 0.446 101 T N 1.252 115.665 114.554 -0.235 0.000 2.857 101 T HA -0.236 3.859 4.350 -0.426 0.000 0.266 101 T C 1.259 175.555 174.700 -0.675 0.000 1.048 101 T CA 3.444 65.298 62.100 -0.410 0.000 1.139 101 T CB -0.478 68.234 68.868 -0.261 0.000 0.874 101 T HN -0.671 7.443 8.240 -0.178 0.019 0.455 102 L N -0.904 120.077 121.223 -0.403 0.000 2.093 102 L HA -0.163 4.033 4.340 -0.240 0.000 0.208 102 L C 1.222 177.985 176.870 -0.178 0.000 1.085 102 L CA 2.800 57.425 54.840 -0.359 0.000 0.755 102 L CB 0.027 41.756 42.059 -0.551 0.000 0.904 102 L HN -0.525 7.436 8.230 -0.297 0.091 0.435 103 R N -2.583 117.827 120.500 -0.151 0.000 2.148 103 R HA -0.186 4.212 4.340 0.097 0.000 0.227 103 R C 2.473 178.746 176.300 -0.046 0.000 1.103 103 R CA 2.360 58.443 56.100 -0.029 0.000 0.983 103 R CB -0.643 29.624 30.300 -0.055 0.000 0.874 103 R HN -0.542 7.610 8.270 -0.197 0.000 0.451 104 E N -0.699 119.382 120.200 -0.197 0.000 2.482 104 E HA -0.183 4.125 4.350 -0.070 0.000 0.196 104 E C -0.026 176.559 176.600 -0.026 0.000 1.047 104 E CA 2.015 58.308 56.400 -0.179 0.000 0.869 104 E CB -0.937 28.581 29.700 -0.304 0.000 0.836 104 E HN -0.127 7.904 8.360 -0.323 0.134 0.520 105 Y N -2.825 117.527 120.300 0.086 0.000 2.444 105 Y HA 0.112 4.707 4.550 0.075 0.000 0.249 105 Y C 0.311 176.303 175.900 0.154 0.000 1.134 105 Y CA -0.992 57.178 58.100 0.117 0.000 1.261 105 Y CB 0.213 38.755 38.460 0.136 0.000 1.143 105 Y HN -0.202 7.848 8.280 -0.020 0.218 0.523 106 G N -2.628 106.345 108.800 0.289 0.000 2.198 106 G HA2 -0.296 3.729 3.960 0.108 0.000 0.156 106 G HA3 -0.296 3.739 3.960 0.125 0.000 0.156 106 G C -0.868 174.109 174.900 0.128 0.000 1.012 106 G CA -0.343 44.855 45.100 0.163 0.000 0.692 106 G HN -0.817 7.454 8.290 0.238 0.162 0.492 107 F N 1.212 121.180 119.950 0.030 0.000 2.538 107 F HA -0.124 4.415 4.527 0.021 0.000 0.371 107 F C 1.319 177.106 175.800 -0.021 0.000 1.087 107 F CA 0.378 58.383 58.000 0.010 0.000 1.250 107 F CB 0.221 39.227 39.000 0.009 0.000 1.110 107 F HN -0.806 7.817 8.300 0.539 0.000 0.570 108 K N 4.647 125.071 120.400 0.041 0.000 1.968 108 K HA -0.250 4.069 4.320 -0.001 0.000 0.222 108 K C -0.097 176.497 176.600 -0.010 0.000 1.043 108 K CA 2.650 58.940 56.287 0.005 0.000 0.991 108 K CB 0.096 32.587 32.500 -0.016 0.000 0.744 108 K HN 0.210 8.421 8.250 -0.064 0.000 0.445 109 T N -0.742 113.788 114.554 -0.040 0.000 2.791 109 T HA 0.177 4.394 4.350 -0.221 0.000 0.288 109 T C -2.090 172.383 174.700 -0.379 0.000 0.999 109 T CA -0.519 61.446 62.100 -0.224 0.000 0.952 109 T CB 0.005 68.744 68.868 -0.215 0.000 0.938 109 T HN -0.326 7.919 8.240 0.008 0.000 0.444 110 I N 6.929 127.250 120.570 -0.415 0.000 2.406 110 I HA 0.894 5.253 4.170 -0.199 -0.307 0.290 110 I C -2.376 173.513 176.117 -0.381 0.000 0.999 110 I CA -1.895 59.225 61.300 -0.299 0.000 1.124 110 I CB 3.210 41.150 38.000 -0.100 0.000 1.289 110 I HN 0.588 8.598 8.210 -0.333 0.000 0.441 111 Y N 5.931 126.272 120.300 0.069 0.000 2.409 111 Y HA 0.658 5.415 4.550 0.063 -0.170 0.339 111 Y C -1.249 174.698 175.900 0.078 0.000 1.033 111 Y CA -2.253 55.892 58.100 0.074 0.000 1.094 111 Y CB 2.511 41.025 38.460 0.091 0.000 1.210 111 Y HN 0.644 9.013 8.280 0.149 0.000 0.456 112 N N 0.415 119.246 118.700 0.218 0.000 2.314 112 N HA 0.365 5.200 4.740 0.159 0.000 0.304 112 N C -1.269 174.345 175.510 0.172 0.000 1.073 112 N CA -1.875 51.269 53.050 0.156 0.000 0.822 112 N CB 3.708 42.246 38.487 0.084 0.000 1.280 112 N HN 0.821 9.224 8.380 0.216 0.107 0.489 113 S N 3.277 119.077 115.700 0.167 0.000 2.523 113 S HA 0.014 4.624 4.470 0.234 0.000 0.275 113 S C -0.587 174.065 174.600 0.087 0.000 1.281 113 S CA 0.531 58.840 58.200 0.182 0.000 1.050 113 S CB 0.607 63.941 63.200 0.224 0.000 0.937 113 S HN 0.223 8.623 8.310 0.150 0.000 0.492 114 E N 4.426 124.686 120.200 0.101 0.000 2.319 114 E HA 0.084 4.455 4.350 0.035 0.000 0.268 114 E C 0.776 177.404 176.600 0.046 0.000 1.050 114 E CA -0.473 55.962 56.400 0.059 0.000 0.878 114 E CB 1.724 31.461 29.700 0.063 0.000 1.066 114 E HN -0.680 7.766 8.360 0.143 0.000 0.406 115 G N 2.735 111.543 108.800 0.013 0.000 2.779 115 G HA2 -0.371 3.590 3.960 0.001 0.000 0.284 115 G HA3 -0.371 3.606 3.960 0.028 0.000 0.284 115 G C -1.692 173.164 174.900 -0.072 0.000 1.326 115 G CA 0.221 45.320 45.100 -0.002 0.000 0.983 115 G HN 0.309 8.605 8.290 0.009 0.000 0.555 116 G N -1.285 107.432 108.800 -0.138 0.000 2.367 116 G HA2 -0.037 3.609 3.960 -0.523 0.000 0.272 116 G HA3 -0.037 3.785 3.960 -0.230 0.000 0.272 116 G C -0.774 173.858 174.900 -0.446 0.000 1.271 116 G CA -0.179 44.712 45.100 -0.348 0.000 0.893 116 G HN -0.822 7.435 8.290 -0.055 0.000 0.485 117 M N 2.809 122.183 119.600 -0.377 0.000 2.159 117 M HA -0.326 4.198 4.480 0.073 0.000 0.263 117 M C 0.557 176.947 176.300 0.150 0.000 1.063 117 M CA 3.475 58.737 55.300 -0.063 0.000 1.110 117 M CB 0.067 32.651 32.600 -0.027 0.000 1.374 117 M HN 0.104 8.199 8.290 -0.324 0.000 0.411 118 D N -2.247 118.188 120.400 0.058 0.000 2.149 118 D HA -0.337 4.356 4.640 0.088 0.000 0.198 118 D C 1.651 178.026 176.300 0.126 0.000 0.990 118 D CA 3.448 57.496 54.000 0.081 0.000 0.839 118 D CB -0.347 40.473 40.800 0.034 0.000 0.948 118 D HN 0.395 8.739 8.370 -0.014 0.017 0.460 119 K N -0.487 120.003 120.400 0.149 0.000 2.148 119 K HA -0.217 4.164 4.320 0.101 0.000 0.204 119 K C 1.773 178.524 176.600 0.252 0.000 1.050 119 K CA 2.974 59.365 56.287 0.173 0.000 0.942 119 K CB -0.407 32.199 32.500 0.176 0.000 0.724 119 K HN -0.576 7.622 8.250 0.102 0.113 0.446 120 W N 0.002 121.450 121.300 0.247 0.000 2.333 120 W HA -0.331 4.373 4.660 0.075 0.000 0.316 120 W C 1.608 178.136 176.519 0.015 0.000 1.215 120 W CA 3.461 60.894 57.345 0.147 0.000 1.278 120 W CB 0.243 29.823 29.460 0.201 0.000 1.154 120 W HN -0.746 7.711 8.180 0.666 0.122 0.486 121 L N -2.742 118.621 121.223 0.233 0.000 2.083 121 L HA -0.490 3.883 4.340 0.055 0.000 0.209 121 L C 2.756 179.630 176.870 0.007 0.000 1.083 121 L CA 2.864 57.757 54.840 0.088 0.000 0.752 121 L CB -0.212 41.909 42.059 0.103 0.000 0.899 121 L HN -0.656 7.774 8.230 0.333 0.000 0.433 122 E N -1.391 118.826 120.200 0.028 0.000 2.077 122 E HA -0.344 4.005 4.350 -0.001 0.000 0.193 122 E C 1.975 178.547 176.600 -0.046 0.000 0.989 122 E CA 2.495 58.895 56.400 -0.001 0.000 0.800 122 E CB 0.070 29.782 29.700 0.020 0.000 0.746 122 E HN -0.105 8.133 8.360 0.077 0.169 0.452 123 E N -4.837 115.310 120.200 -0.088 0.000 2.418 123 E HA -0.057 4.232 4.350 -0.101 0.000 0.197 123 E C 0.274 176.756 176.600 -0.196 0.000 1.026 123 E CA 0.010 56.320 56.400 -0.149 0.000 0.862 123 E CB 0.142 29.712 29.700 -0.217 0.000 0.799 123 E HN -0.215 7.999 8.360 -0.070 0.104 0.518 124 G N -0.646 108.037 108.800 -0.195 0.000 2.198 124 G HA2 -0.385 3.554 3.960 -0.139 0.000 0.257 124 G HA3 -0.385 3.489 3.960 -0.144 0.000 0.257 124 G C 0.032 174.750 174.900 -0.304 0.000 1.042 124 G CA 0.533 45.520 45.100 -0.188 0.000 0.791 124 G HN -0.475 7.524 8.290 -0.161 0.195 0.502 125 L N -0.151 120.753 121.223 -0.531 0.000 2.439 125 L HA 0.241 4.159 4.340 -0.704 0.000 0.261 125 L C -1.438 175.108 176.870 -0.540 0.000 1.153 125 L CA -2.356 51.980 54.840 -0.841 0.000 0.808 125 L CB -0.206 40.776 42.059 -1.795 0.000 1.126 125 L HN -0.476 7.427 8.230 -0.545 0.000 0.460 126 P HA -0.012 4.342 4.420 -0.108 0.000 0.258 126 P C -1.722 175.627 177.300 0.082 0.000 1.187 126 P CA 0.696 63.706 63.100 -0.150 0.000 0.767 126 P CB -0.252 31.364 31.700 -0.139 0.000 0.770 127 S N 2.324 118.062 115.700 0.063 0.000 2.570 127 S HA 0.667 5.445 4.470 0.117 -0.237 0.286 127 S C -0.607 174.010 174.600 0.028 0.000 1.099 127 S CA -1.611 56.645 58.200 0.093 0.000 0.913 127 S CB 4.161 67.435 63.200 0.125 0.000 1.085 127 S HN -0.261 8.055 8.310 0.009 0.000 0.480 128 L N 2.351 123.576 121.223 0.004 0.000 2.272 128 L HA 0.139 4.484 4.340 0.008 0.000 0.284 128 L C -1.828 175.035 176.870 -0.012 0.000 1.045 128 L CA -0.124 54.717 54.840 0.001 0.000 0.842 128 L CB -0.084 41.980 42.059 0.009 0.000 1.224 128 L HN 0.891 8.995 8.230 -0.021 0.114 0.430 129 D N 1.999 122.390 120.400 -0.015 0.000 2.879 129 D HA 0.280 4.892 4.640 -0.046 0.000 0.236 129 D C -0.350 175.923 176.300 -0.046 0.000 1.171 129 D CA -0.634 53.342 54.000 -0.040 0.000 0.868 129 D CB 2.842 43.615 40.800 -0.046 0.000 1.598 129 D HN 0.042 8.407 8.370 -0.008 0.000 0.497 130 R N 5.744 126.202 120.500 -0.069 0.000 3.266 130 R HA 0.163 4.496 4.340 -0.011 0.000 0.224 130 R C -0.703 175.539 176.300 -0.096 0.000 1.525 130 R CA -0.598 55.477 56.100 -0.043 0.000 1.364 130 R CB -0.576 29.727 30.300 0.004 0.000 1.276 130 R HN 0.447 8.665 8.270 -0.086 0.000 0.660 131 S N 1.414 117.083 115.700 -0.050 0.000 2.673 131 S HA -0.162 4.403 4.470 -0.114 -0.163 0.308 131 S C 0.494 175.149 174.600 0.092 0.000 1.246 131 S CA 1.111 59.297 58.200 -0.024 0.000 1.077 131 S CB 0.347 63.583 63.200 0.059 0.000 0.814 131 S HN -0.343 7.915 8.310 -0.024 0.038 0.503 132 H N 9.298 128.440 119.070 0.119 0.000 2.970 132 H HA 0.058 4.690 4.556 0.126 0.000 0.226 132 H C 0.749 176.197 175.328 0.199 0.000 1.909 132 H CA -0.791 55.344 56.048 0.145 0.000 1.388 132 H CB -1.442 28.406 29.762 0.143 0.000 1.773 132 H HN 0.640 8.873 8.280 -0.078 0.000 0.559 133 H N 3.709 122.917 119.070 0.230 0.000 2.389 133 H HA -0.255 4.395 4.556 0.157 0.000 0.299 133 H C 0.305 175.778 175.328 0.242 0.000 1.081 133 H CA 2.627 58.789 56.048 0.190 0.000 1.345 133 H CB 0.384 30.233 29.762 0.145 0.000 1.393 133 H HN -0.170 8.287 8.280 0.386 0.055 0.520 134 H N -3.198 116.033 119.070 0.268 0.000 2.539 134 H HA 0.060 4.734 4.556 0.198 0.000 0.269 134 H C -0.427 175.062 175.328 0.269 0.000 0.980 134 H CA -0.524 55.660 56.048 0.226 0.000 1.152 134 H CB 0.439 30.317 29.762 0.194 0.000 1.407 134 H HN -0.076 8.482 8.280 0.463 0.000 0.564 135 H N 2.918 122.062 119.070 0.124 0.000 3.220 135 H HA 0.011 4.572 4.556 0.008 0.000 0.225 135 H C 0.114 175.458 175.328 0.027 0.000 1.869 135 H CA -1.346 54.726 56.048 0.040 0.000 1.428 135 H CB -2.060 27.715 29.762 0.021 0.000 1.792 135 H HN -0.491 7.820 8.280 0.357 0.184 0.595 136 H N 1.996 121.030 119.070 -0.060 0.000 2.436 136 H HA -0.046 4.450 4.556 -0.101 0.000 0.294 136 H C -0.461 174.844 175.328 -0.038 0.000 1.048 136 H CA 1.242 57.230 56.048 -0.100 0.000 1.353 136 H CB 1.205 30.882 29.762 -0.142 0.000 1.414 136 H HN 0.119 8.435 8.280 0.167 0.064 0.536 137 H N 0.000 118.551 119.070 -0.865 0.000 2.539 137 H HA 0.000 4.218 4.556 -0.564 0.000 0.296 137 H CA 0.000 55.633 56.048 -0.692 0.000 1.023 137 H CB 0.000 29.326 29.762 -0.726 0.000 1.292 137 H HN 0.000 7.964 8.280 -0.492 0.020 0.496