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 1zts_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLLITPDELK SYSVFESVKT RPDELLKQDI LEATADIILK VGHDFSDAEY DATA SEQUENCE IPLPETVRLA LLKLSQFYAL INGDESIIKG YTTEKIGDYS YTLGDGSSLQ DATA SEQUENCE KPDVYALIKD YVKPADPDLE GIEAKVRMRS ILEHHHHHH 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 M HA 0.000 4.502 4.480 0.037 0.000 0.227 1 M C 0.000 176.331 176.300 0.052 0.000 1.140 1 M CA 0.000 55.326 55.300 0.044 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 L N 1.458 122.698 121.223 0.028 0.000 2.439 2 L HA 0.197 4.546 4.340 0.015 0.000 0.261 2 L C 0.220 177.085 176.870 -0.007 0.000 1.153 2 L CA 0.309 55.155 54.840 0.011 0.000 0.808 2 L CB 0.432 42.495 42.059 0.007 0.000 1.126 2 L HN 0.252 8.494 8.230 0.020 0.000 0.460 3 L N 2.757 123.964 121.223 -0.028 0.000 3.110 3 L HA 0.242 4.568 4.340 -0.024 0.000 0.266 3 L C -0.291 176.558 176.870 -0.035 0.000 1.257 3 L CA 0.237 55.056 54.840 -0.035 0.000 1.038 3 L CB 0.103 42.130 42.059 -0.054 0.000 1.395 3 L HN -0.096 8.110 8.230 -0.040 0.000 0.566 4 I N -5.225 115.329 120.570 -0.026 0.000 3.474 4 I HA 0.709 4.862 4.170 -0.028 0.000 0.294 4 I C -0.991 175.119 176.117 -0.011 0.000 1.185 4 I CA -1.073 60.214 61.300 -0.022 0.000 1.003 4 I CB 2.675 40.662 38.000 -0.021 0.000 1.327 4 I HN -0.227 7.898 8.210 -0.020 0.072 0.541 5 T N -4.129 110.423 114.554 -0.005 0.000 2.916 5 T HA 0.420 4.770 4.350 -0.000 0.000 0.292 5 T C -1.478 173.229 174.700 0.011 0.000 1.055 5 T CA -3.034 59.067 62.100 0.002 0.000 1.009 5 T CB 0.628 69.497 68.868 0.001 0.000 1.118 5 T HN -0.191 8.045 8.240 -0.005 0.000 0.497 6 P HA -0.071 4.364 4.420 0.024 0.000 0.221 6 P C 0.658 177.974 177.300 0.026 0.000 1.150 6 P CA 1.869 64.981 63.100 0.019 0.000 0.800 6 P CB 0.401 32.108 31.700 0.013 0.000 0.787 7 D N -2.690 117.723 120.400 0.021 0.000 2.178 7 D HA -0.264 4.392 4.640 0.026 0.000 0.202 7 D C 1.859 178.180 176.300 0.036 0.000 0.974 7 D CA 3.948 57.963 54.000 0.025 0.000 0.841 7 D CB -0.316 40.494 40.800 0.017 0.000 0.953 7 D HN 0.215 8.567 8.370 0.015 0.027 0.478 8 E N -0.896 119.325 120.200 0.034 0.000 2.150 8 E HA -0.215 4.164 4.350 0.048 0.000 0.193 8 E C 2.062 178.709 176.600 0.079 0.000 0.985 8 E CA 2.354 58.781 56.400 0.045 0.000 0.814 8 E CB -0.384 29.329 29.700 0.022 0.000 0.752 8 E HN -0.546 7.813 8.360 0.025 0.015 0.466 9 L N -0.246 121.021 121.223 0.074 0.000 2.012 9 L HA -0.339 4.080 4.340 0.131 0.000 0.210 9 L C 0.987 177.932 176.870 0.125 0.000 1.073 9 L CA 3.475 58.379 54.840 0.106 0.000 0.748 9 L CB -0.471 41.637 42.059 0.081 0.000 0.891 9 L HN -0.622 7.536 8.230 0.053 0.104 0.431 10 K N -3.784 116.668 120.400 0.086 0.000 2.217 10 K HA -0.362 4.004 4.320 0.077 0.000 0.202 10 K C 2.142 178.785 176.600 0.071 0.000 1.051 10 K CA 3.303 59.634 56.287 0.072 0.000 0.952 10 K CB -0.904 31.627 32.500 0.051 0.000 0.736 10 K HN -0.630 7.661 8.250 0.069 0.000 0.453 11 S N -1.033 114.718 115.700 0.084 0.000 2.419 11 S HA -0.252 4.252 4.470 0.057 0.000 0.233 11 S C 1.270 175.947 174.600 0.127 0.000 1.016 11 S CA 3.328 61.579 58.200 0.085 0.000 0.974 11 S CB 0.007 63.254 63.200 0.078 0.000 0.786 11 S HN -0.564 7.672 8.310 0.083 0.124 0.492 12 Y N 0.067 120.380 120.300 0.022 0.000 2.422 12 Y HA -0.009 4.551 4.550 0.017 0.000 0.291 12 Y C 0.337 176.257 175.900 0.032 0.000 1.144 12 Y CA 0.576 58.690 58.100 0.023 0.000 1.208 12 Y CB 1.582 40.056 38.460 0.024 0.000 1.195 12 Y HN -0.662 7.623 8.280 0.230 0.132 0.535 13 S N -0.933 114.782 115.700 0.025 0.000 2.563 13 S HA -0.200 4.199 4.470 -0.118 0.000 0.269 13 S C 0.415 174.962 174.600 -0.088 0.000 1.364 13 S CA 0.872 59.050 58.200 -0.036 0.000 1.010 13 S CB 1.372 64.634 63.200 0.103 0.000 0.877 13 S HN -0.060 8.264 8.310 0.196 0.103 0.549 14 V N -3.380 116.487 119.914 -0.077 0.000 3.484 14 V HA 0.215 4.274 4.120 -0.100 0.000 0.252 14 V C -0.371 175.680 176.094 -0.071 0.000 1.282 14 V CA -0.446 61.787 62.300 -0.111 0.000 1.104 14 V CB 1.150 32.857 31.823 -0.194 0.000 0.868 14 V HN 0.512 9.103 8.190 -0.029 -0.419 0.457 15 F N 2.945 122.869 119.950 -0.044 0.000 2.557 15 F HA -0.122 4.386 4.527 -0.032 0.000 0.384 15 F C 1.093 176.879 175.800 -0.023 0.000 1.057 15 F CA 1.209 59.191 58.000 -0.031 0.000 1.169 15 F CB 0.483 39.466 39.000 -0.029 0.000 1.070 15 F HN -0.201 8.539 8.300 0.172 -0.337 0.554 16 E N 4.812 125.121 120.200 0.182 0.000 2.265 16 E HA -0.409 3.985 4.350 0.073 0.000 0.196 16 E C 1.247 177.917 176.600 0.116 0.000 0.996 16 E CA 3.309 59.775 56.400 0.110 0.000 0.832 16 E CB -0.670 29.071 29.700 0.069 0.000 0.756 16 E HN 0.491 8.932 8.360 0.135 0.000 0.491 17 S N -0.976 114.824 115.700 0.166 0.000 2.406 17 S HA -0.207 4.292 4.470 0.048 0.000 0.228 17 S C 1.804 176.423 174.600 0.032 0.000 1.020 17 S CA 3.505 61.743 58.200 0.063 0.000 0.965 17 S CB -0.480 62.710 63.200 -0.017 0.000 0.798 17 S HN 0.151 8.597 8.310 0.310 0.051 0.488 18 V N 0.446 120.398 119.914 0.063 0.000 2.591 18 V HA -0.394 3.734 4.120 0.014 0.000 0.249 18 V C 0.595 176.718 176.094 0.049 0.000 1.053 18 V CA 3.035 65.363 62.300 0.047 0.000 1.068 18 V CB 0.028 31.899 31.823 0.079 0.000 0.689 18 V HN -0.520 7.645 8.190 0.134 0.105 0.462 19 K N -3.689 116.746 120.400 0.059 0.000 2.067 19 K HA -0.141 4.204 4.320 0.042 0.000 0.203 19 K C 1.050 177.669 176.600 0.032 0.000 1.048 19 K CA 1.920 58.233 56.287 0.044 0.000 0.954 19 K CB 0.249 32.774 32.500 0.042 0.000 0.737 19 K HN -0.757 7.455 8.250 0.078 0.085 0.444 20 T N -1.381 113.192 114.554 0.033 0.000 2.778 20 T HA -0.321 4.042 4.350 0.021 0.000 0.269 20 T C 0.759 175.469 174.700 0.017 0.000 1.050 20 T CA 2.103 64.218 62.100 0.024 0.000 1.137 20 T CB 0.272 69.155 68.868 0.026 0.000 0.860 20 T HN -0.062 8.090 8.240 0.043 0.114 0.468 21 R N 0.273 120.782 120.500 0.016 0.000 2.827 21 R HA -0.057 4.286 4.340 0.005 0.000 0.269 21 R C -1.777 174.528 176.300 0.009 0.000 1.048 21 R CA -0.165 55.940 56.100 0.008 0.000 1.173 21 R CB -0.028 30.275 30.300 0.004 0.000 1.070 21 R HN -0.796 7.458 8.270 0.020 0.029 0.498 22 P HA 0.046 4.470 4.420 0.006 0.000 0.288 22 P C -0.795 176.508 177.300 0.005 0.000 1.291 22 P CA -0.494 62.609 63.100 0.005 0.000 0.766 22 P CB 0.854 32.554 31.700 0.002 0.000 1.242 23 D N -3.264 117.138 120.400 0.004 0.000 2.338 23 D HA -0.115 4.529 4.640 0.007 0.000 0.208 23 D C 1.611 177.911 176.300 0.001 0.000 0.997 23 D CA 2.957 56.960 54.000 0.004 0.000 0.880 23 D CB 0.082 40.884 40.800 0.004 0.000 0.980 23 D HN 0.183 8.554 8.370 0.003 0.000 0.509 24 E N 0.770 120.969 120.200 -0.002 0.000 2.072 24 E HA -0.187 4.160 4.350 -0.005 0.000 0.190 24 E C 2.193 178.788 176.600 -0.008 0.000 0.982 24 E CA 2.497 58.894 56.400 -0.005 0.000 0.803 24 E CB -0.876 28.821 29.700 -0.006 0.000 0.755 24 E HN 0.334 8.694 8.360 -0.001 0.000 0.453 25 L N -1.737 119.481 121.223 -0.008 0.000 2.027 25 L HA -0.270 4.059 4.340 -0.017 0.000 0.206 25 L C 2.117 178.980 176.870 -0.013 0.000 1.074 25 L CA 2.423 57.256 54.840 -0.013 0.000 0.745 25 L CB -0.550 41.502 42.059 -0.011 0.000 0.898 25 L HN -0.216 8.011 8.230 -0.005 0.000 0.433 26 L N -2.626 118.595 121.223 -0.003 0.000 2.081 26 L HA -0.453 3.891 4.340 0.006 0.000 0.212 26 L C 2.198 179.068 176.870 -0.000 0.000 1.080 26 L CA 3.043 57.885 54.840 0.004 0.000 0.754 26 L CB -0.736 41.331 42.059 0.013 0.000 0.893 26 L HN -0.398 7.832 8.230 -0.001 0.000 0.433 27 K N -1.744 118.653 120.400 -0.005 0.000 2.057 27 K HA -0.381 3.937 4.320 -0.004 0.000 0.207 27 K C 2.400 178.989 176.600 -0.019 0.000 1.049 27 K CA 3.756 60.038 56.287 -0.008 0.000 0.931 27 K CB -0.613 31.882 32.500 -0.009 0.000 0.714 27 K HN -0.591 7.548 8.250 -0.005 0.109 0.440 28 Q N -1.868 117.915 119.800 -0.028 0.000 2.084 28 Q HA -0.340 3.974 4.340 -0.044 0.000 0.202 28 Q C 2.091 178.050 176.000 -0.070 0.000 0.978 28 Q CA 3.494 59.269 55.803 -0.046 0.000 0.844 28 Q CB -0.201 28.508 28.738 -0.049 0.000 0.898 28 Q HN -0.547 7.624 8.270 -0.023 0.085 0.426 29 D N -0.073 120.292 120.400 -0.059 0.000 2.097 29 D HA -0.208 4.342 4.640 -0.150 0.000 0.197 29 D C 2.287 178.568 176.300 -0.032 0.000 0.984 29 D CA 2.704 56.663 54.000 -0.069 0.000 0.826 29 D CB -0.067 40.724 40.800 -0.014 0.000 0.973 29 D HN -0.524 7.822 8.370 -0.039 0.000 0.460 30 I N 0.297 120.865 120.570 -0.002 0.000 2.127 30 I HA -0.493 3.700 4.170 0.039 0.000 0.241 30 I C 2.232 178.350 176.117 0.002 0.000 1.075 30 I CA 4.015 65.324 61.300 0.015 0.000 1.334 30 I CB 0.059 38.068 38.000 0.014 0.000 1.040 30 I HN -0.260 7.949 8.210 -0.003 0.000 0.405 31 L N -2.951 118.262 121.223 -0.017 0.000 2.191 31 L HA -0.397 3.939 4.340 -0.006 0.000 0.212 31 L C 2.533 179.380 176.870 -0.038 0.000 1.103 31 L CA 2.780 57.607 54.840 -0.020 0.000 0.769 31 L CB -0.696 41.348 42.059 -0.025 0.000 0.908 31 L HN -0.293 7.925 8.230 -0.020 0.000 0.438 32 E N -1.759 118.395 120.200 -0.077 0.000 2.216 32 E HA -0.195 4.090 4.350 -0.110 0.000 0.192 32 E C 1.262 177.814 176.600 -0.080 0.000 0.988 32 E CA 2.382 58.698 56.400 -0.140 0.000 0.834 32 E CB -0.019 29.500 29.700 -0.302 0.000 0.772 32 E HN -0.514 7.660 8.360 -0.081 0.137 0.479 33 A N -1.059 121.765 122.820 0.006 0.000 1.874 33 A HA -0.138 4.328 4.320 0.244 0.000 0.214 33 A C 1.811 179.442 177.584 0.079 0.000 1.189 33 A CA 2.856 54.969 52.037 0.126 0.000 0.615 33 A CB -0.273 18.820 19.000 0.154 0.000 0.830 33 A HN -0.104 7.892 8.150 -0.008 0.149 0.443 34 T N 0.287 114.867 114.554 0.045 0.000 2.897 34 T HA -0.359 4.019 4.350 0.047 0.000 0.271 34 T C 1.217 175.930 174.700 0.022 0.000 1.084 34 T CA 3.101 65.225 62.100 0.038 0.000 1.123 34 T CB -0.438 68.452 68.868 0.037 0.000 0.865 34 T HN -0.160 8.100 8.240 0.034 0.000 0.496 35 A N -0.342 122.486 122.820 0.013 0.000 2.015 35 A HA -0.197 4.113 4.320 -0.016 0.000 0.219 35 A C 1.967 179.553 177.584 0.005 0.000 1.163 35 A CA 2.851 54.887 52.037 -0.002 0.000 0.646 35 A CB -0.804 18.191 19.000 -0.008 0.000 0.806 35 A HN -0.147 7.965 8.150 0.014 0.047 0.448 36 D N -0.728 119.691 120.400 0.033 0.000 2.120 36 D HA -0.146 4.502 4.640 0.013 0.000 0.202 36 D C 1.941 178.244 176.300 0.005 0.000 0.972 36 D CA 2.604 56.618 54.000 0.024 0.000 0.837 36 D CB 0.144 40.972 40.800 0.047 0.000 0.989 36 D HN -0.313 7.943 8.370 0.055 0.147 0.469 37 I N -0.384 120.197 120.570 0.017 0.000 2.163 37 I HA -0.546 3.647 4.170 0.038 0.000 0.243 37 I C 2.051 178.153 176.117 -0.025 0.000 1.085 37 I CA 4.041 65.354 61.300 0.022 0.000 1.347 37 I CB -0.007 38.021 38.000 0.046 0.000 1.044 37 I HN -0.907 7.321 8.210 0.030 0.000 0.408 38 I N -1.003 119.529 120.570 -0.063 0.000 2.394 38 I HA -0.384 3.615 4.170 -0.285 0.000 0.251 38 I C 2.277 178.305 176.117 -0.148 0.000 1.136 38 I CA 3.824 65.021 61.300 -0.173 0.000 1.425 38 I CB -0.115 37.783 38.000 -0.169 0.000 1.079 38 I HN -0.295 7.896 8.210 -0.031 0.000 0.425 39 L N -1.643 119.534 121.223 -0.076 0.000 2.275 39 L HA -0.337 3.967 4.340 -0.060 0.000 0.215 39 L C 1.537 178.381 176.870 -0.043 0.000 1.119 39 L CA 2.603 57.410 54.840 -0.055 0.000 0.790 39 L CB -0.433 41.605 42.059 -0.035 0.000 0.919 39 L HN -0.570 7.521 8.230 -0.054 0.106 0.443 40 K N -2.399 117.984 120.400 -0.028 0.000 2.067 40 K HA -0.151 4.171 4.320 0.003 0.000 0.203 40 K C 1.948 178.577 176.600 0.049 0.000 1.048 40 K CA 2.502 58.805 56.287 0.027 0.000 0.954 40 K CB 0.508 33.069 32.500 0.101 0.000 0.737 40 K HN -0.558 7.517 8.250 -0.032 0.156 0.444 41 V N -6.508 113.382 119.914 -0.041 0.000 2.667 41 V HA -0.137 4.016 4.120 0.056 0.000 0.252 41 V C 0.822 176.855 176.094 -0.102 0.000 1.065 41 V CA 0.199 62.435 62.300 -0.106 0.000 1.083 41 V CB -0.128 31.444 31.823 -0.417 0.000 0.692 41 V HN -0.566 7.574 8.190 -0.084 0.000 0.468 42 G N 0.953 109.670 108.800 -0.138 0.000 2.182 42 G HA2 -0.434 3.500 3.960 -0.043 0.000 0.248 42 G HA3 -0.434 3.546 3.960 0.033 0.000 0.248 42 G C -1.722 173.185 174.900 0.011 0.000 1.042 42 G CA 0.723 45.800 45.100 -0.037 0.000 0.775 42 G HN 0.202 8.365 8.290 -0.163 0.028 0.501 43 H N -5.005 114.006 119.070 -0.099 0.000 3.081 43 H HA 0.305 4.786 4.556 -0.126 0.000 0.322 43 H C -2.470 172.617 175.328 -0.403 0.000 1.266 43 H CA -1.491 54.454 56.048 -0.171 0.000 1.279 43 H CB 1.874 31.574 29.762 -0.104 0.000 1.954 43 H HN -0.735 7.286 8.280 -0.432 0.000 0.530 44 D N 1.932 122.170 120.400 -0.269 0.000 2.595 44 D HA 0.088 4.244 4.640 -0.807 0.000 0.268 44 D C -1.502 174.382 176.300 -0.694 0.000 1.181 44 D CA -1.027 52.653 54.000 -0.532 0.000 1.085 44 D CB 1.765 42.441 40.800 -0.208 0.000 1.186 44 D HN 0.161 8.471 8.370 -0.099 0.000 0.621 45 F N -2.000 117.972 119.950 0.038 0.000 2.564 45 F HA 0.417 4.944 4.527 0.001 0.000 0.329 45 F C -0.143 175.655 175.800 -0.002 0.000 1.458 45 F CA -1.510 56.478 58.000 -0.020 0.000 1.117 45 F CB -0.624 38.301 39.000 -0.125 0.000 1.383 45 F HN 0.025 8.247 8.300 -0.131 0.000 0.571 46 S N 0.946 116.720 115.700 0.124 0.000 2.388 46 S HA -0.159 4.362 4.470 0.085 0.000 0.223 46 S C 0.239 174.900 174.600 0.103 0.000 1.034 46 S CA 1.175 59.430 58.200 0.092 0.000 0.963 46 S CB 0.791 64.025 63.200 0.057 0.000 0.827 46 S HN -0.569 7.899 8.310 0.087 -0.105 0.481 47 D N 3.212 123.693 120.400 0.134 0.000 2.502 47 D HA -0.132 4.567 4.640 0.098 0.000 0.249 47 D C 0.694 177.073 176.300 0.130 0.000 1.188 47 D CA 1.107 55.189 54.000 0.136 0.000 0.890 47 D CB 0.706 41.617 40.800 0.185 0.000 1.140 47 D HN -0.170 8.291 8.370 0.151 0.000 0.505 48 A N 5.251 128.123 122.820 0.087 0.000 2.076 48 A HA -0.255 4.099 4.320 0.056 0.000 0.220 48 A C 0.531 178.160 177.584 0.076 0.000 1.160 48 A CA 2.463 54.540 52.037 0.066 0.000 0.653 48 A CB -0.058 18.970 19.000 0.045 0.000 0.801 48 A HN 0.251 8.446 8.150 0.074 0.000 0.455 49 E N -4.338 115.924 120.200 0.104 0.000 2.370 49 E HA -0.118 4.283 4.350 0.086 0.000 0.194 49 E C -0.555 176.175 176.600 0.216 0.000 1.057 49 E CA -0.631 55.837 56.400 0.113 0.000 1.011 49 E CB -1.278 28.469 29.700 0.079 0.000 1.132 49 E HN 0.117 8.495 8.360 0.106 0.046 0.450 50 Y N -1.193 119.132 120.300 0.040 0.000 2.988 50 Y HA 0.081 4.652 4.550 0.036 0.000 0.241 50 Y C -2.892 173.064 175.900 0.094 0.000 0.904 50 Y CA 0.067 58.202 58.100 0.060 0.000 1.146 50 Y CB 1.006 39.511 38.460 0.076 0.000 1.178 50 Y HN -0.422 7.791 8.280 0.182 0.176 0.584 51 I N 3.051 123.560 120.570 -0.102 0.000 2.578 51 I HA 0.231 4.287 4.170 -0.190 0.000 0.284 51 I C -2.166 173.722 176.117 -0.382 0.000 1.156 51 I CA -3.297 57.881 61.300 -0.205 0.000 1.165 51 I CB -0.253 37.698 38.000 -0.082 0.000 1.567 51 I HN -0.053 8.140 8.210 -0.028 0.000 0.546 52 P HA 0.077 4.269 4.420 -0.379 0.000 0.271 52 P C -1.780 175.087 177.300 -0.721 0.000 1.216 52 P CA -0.102 62.636 63.100 -0.603 0.000 0.771 52 P CB 0.731 32.042 31.700 -0.650 0.000 0.864 53 L N 2.711 123.651 121.223 -0.471 0.000 2.457 53 L HA 0.373 4.406 4.340 -0.511 0.000 0.259 53 L C -2.050 174.651 176.870 -0.282 0.000 1.377 53 L CA -2.971 51.627 54.840 -0.403 0.000 0.887 53 L CB 0.879 42.763 42.059 -0.292 0.000 1.085 53 L HN -0.081 7.939 8.230 -0.351 0.000 0.509 54 P HA 0.079 4.428 4.420 -0.120 0.000 0.296 54 P C 0.182 177.409 177.300 -0.121 0.000 1.295 54 P CA -0.585 62.416 63.100 -0.165 0.000 0.754 54 P CB 0.955 32.583 31.700 -0.120 0.000 1.311 55 E N -0.955 119.206 120.200 -0.064 0.000 2.318 55 E HA -0.242 4.060 4.350 -0.081 0.000 0.193 55 E C 1.217 177.785 176.600 -0.054 0.000 0.998 55 E CA 2.339 58.703 56.400 -0.061 0.000 0.859 55 E CB -0.132 29.544 29.700 -0.040 0.000 0.812 55 E HN 0.632 8.972 8.360 -0.033 0.000 0.492 56 T N 1.238 115.781 114.554 -0.019 0.000 2.896 56 T HA -0.199 4.147 4.350 -0.007 0.000 0.263 56 T C 1.743 176.431 174.700 -0.019 0.000 1.050 56 T CA 3.623 65.726 62.100 0.005 0.000 1.140 56 T CB -0.093 68.823 68.868 0.079 0.000 0.877 56 T HN -0.049 8.160 8.240 0.000 0.031 0.457 57 V N 1.338 121.215 119.914 -0.062 0.000 2.323 57 V HA -0.533 3.565 4.120 -0.036 0.000 0.244 57 V C 1.408 177.450 176.094 -0.086 0.000 1.041 57 V CA 4.141 66.389 62.300 -0.087 0.000 1.025 57 V CB -0.207 31.498 31.823 -0.198 0.000 0.656 57 V HN -0.126 8.011 8.190 -0.087 0.000 0.451 58 R N -1.098 119.335 120.500 -0.112 0.000 2.117 58 R HA -0.368 3.912 4.340 -0.101 0.000 0.243 58 R C 2.544 178.769 176.300 -0.125 0.000 1.143 58 R CA 3.374 59.406 56.100 -0.112 0.000 0.968 58 R CB -0.235 29.993 30.300 -0.121 0.000 0.863 58 R HN -0.822 7.372 8.270 -0.127 0.000 0.444 59 L N -1.114 120.032 121.223 -0.129 0.000 2.044 59 L HA -0.266 3.903 4.340 -0.285 0.000 0.205 59 L C 0.721 177.541 176.870 -0.083 0.000 1.075 59 L CA 2.846 57.587 54.840 -0.165 0.000 0.747 59 L CB -0.361 41.619 42.059 -0.131 0.000 0.903 59 L HN -0.740 7.409 8.230 -0.106 0.018 0.435 60 A N -0.360 122.438 122.820 -0.036 0.000 1.917 60 A HA -0.336 3.993 4.320 0.014 0.000 0.219 60 A C 2.210 179.802 177.584 0.013 0.000 1.182 60 A CA 3.244 55.282 52.037 0.002 0.000 0.633 60 A CB -0.936 18.074 19.000 0.015 0.000 0.819 60 A HN -0.305 7.821 8.150 -0.040 0.000 0.448 61 L N -2.026 119.197 121.223 0.000 0.000 2.056 61 L HA -0.255 4.109 4.340 0.040 0.000 0.207 61 L C 2.023 178.918 176.870 0.041 0.000 1.078 61 L CA 2.447 57.300 54.840 0.021 0.000 0.749 61 L CB -0.963 41.099 42.059 0.005 0.000 0.901 61 L HN -0.132 8.081 8.230 -0.022 0.004 0.433 62 L N -1.718 119.508 121.223 0.005 0.000 2.079 62 L HA -0.551 3.832 4.340 0.072 0.000 0.210 62 L C 2.459 179.432 176.870 0.172 0.000 1.081 62 L CA 3.608 58.476 54.840 0.047 0.000 0.752 62 L CB -0.655 41.316 42.059 -0.147 0.000 0.896 62 L HN -0.358 7.766 8.230 -0.046 0.078 0.433 63 K N -1.178 119.313 120.400 0.151 0.000 2.031 63 K HA -0.271 4.216 4.320 0.279 0.000 0.205 63 K C 2.646 179.346 176.600 0.166 0.000 1.049 63 K CA 3.325 59.729 56.287 0.196 0.000 0.939 63 K CB -0.075 32.514 32.500 0.147 0.000 0.717 63 K HN -0.363 7.922 8.250 0.078 0.011 0.438 64 L N -0.356 120.934 121.223 0.112 0.000 2.046 64 L HA -0.424 3.948 4.340 0.053 0.000 0.208 64 L C 1.718 178.719 176.870 0.219 0.000 1.077 64 L CA 3.301 58.208 54.840 0.112 0.000 0.747 64 L CB -0.088 42.014 42.059 0.072 0.000 0.896 64 L HN -0.121 8.159 8.230 0.085 0.000 0.432 65 S N -0.999 114.811 115.700 0.182 0.000 2.353 65 S HA -0.425 4.351 4.470 0.196 -0.188 0.222 65 S C 1.861 176.566 174.600 0.176 0.000 1.035 65 S CA 4.129 62.434 58.200 0.176 0.000 1.025 65 S CB -0.102 63.172 63.200 0.124 0.000 0.902 65 S HN 0.344 8.634 8.310 0.145 0.107 0.440 66 Q N 1.595 121.503 119.800 0.178 0.000 2.124 66 Q HA -0.324 4.083 4.340 0.112 0.000 0.202 66 Q C 1.977 178.036 176.000 0.098 0.000 0.977 66 Q CA 2.970 58.864 55.803 0.152 0.000 0.850 66 Q CB -0.123 28.738 28.738 0.204 0.000 0.901 66 Q HN -0.727 7.659 8.270 0.194 0.000 0.429 67 F N 1.219 121.164 119.950 -0.007 0.000 2.069 67 F HA -0.457 4.007 4.527 -0.105 0.000 0.298 67 F C 1.667 177.349 175.800 -0.196 0.000 1.113 67 F CA 3.825 61.756 58.000 -0.115 0.000 1.214 67 F CB 0.050 38.959 39.000 -0.151 0.000 0.978 67 F HN -0.507 7.874 8.300 0.301 0.100 0.474 68 Y N -1.676 118.633 120.300 0.014 0.000 2.163 68 Y HA -0.479 3.845 4.550 -0.376 0.000 0.288 68 Y C 1.205 176.951 175.900 -0.256 0.000 1.136 68 Y CA 3.062 61.059 58.100 -0.171 0.000 1.147 68 Y CB -0.304 38.152 38.460 -0.006 0.000 0.987 68 Y HN -0.376 8.123 8.280 0.366 0.000 0.509 69 A N -3.216 119.616 122.820 0.021 0.000 2.032 69 A HA -0.228 4.070 4.320 -0.036 0.000 0.221 69 A C 2.269 179.737 177.584 -0.193 0.000 1.165 69 A CA 2.322 54.324 52.037 -0.057 0.000 0.645 69 A CB -0.441 18.551 19.000 -0.013 0.000 0.807 69 A HN -0.037 8.174 8.150 0.101 0.000 0.453 70 L N -1.206 119.804 121.223 -0.355 0.000 2.023 70 L HA -0.156 3.820 4.340 -0.606 0.000 0.205 70 L C 1.093 177.683 176.870 -0.467 0.000 1.073 70 L CA 2.934 57.414 54.840 -0.599 0.000 0.745 70 L CB 0.710 42.198 42.059 -0.952 0.000 0.900 70 L HN -0.655 7.237 8.230 -0.327 0.141 0.435 71 I N -8.605 111.664 120.570 -0.502 0.000 3.864 71 I HA 0.040 4.047 4.170 -0.271 0.000 0.326 71 I C -1.008 174.961 176.117 -0.246 0.000 1.444 71 I CA -0.342 60.714 61.300 -0.408 0.000 1.195 71 I CB -1.167 36.426 38.000 -0.680 0.000 1.124 71 I HN -0.707 7.134 8.210 -0.616 0.000 0.407 72 N N -0.746 117.859 118.700 -0.159 0.000 2.415 72 N HA 0.079 4.814 4.740 -0.008 0.000 0.174 72 N C 0.462 175.960 175.510 -0.020 0.000 1.048 72 N CA 1.140 54.158 53.050 -0.052 0.000 0.895 72 N CB 1.709 40.167 38.487 -0.049 0.000 1.036 72 N HN -0.602 7.554 8.380 -0.198 0.105 0.449 73 G N -0.927 107.846 108.800 -0.045 0.000 5.542 73 G HA2 0.099 4.060 3.960 0.002 0.000 0.207 73 G HA3 0.099 4.047 3.960 -0.020 0.000 0.207 73 G C -0.765 174.115 174.900 -0.033 0.000 0.764 73 G CA -0.239 44.848 45.100 -0.022 0.000 0.692 73 G HN -0.493 7.743 8.290 -0.089 0.000 0.330 74 D N 1.153 121.520 120.400 -0.055 0.000 2.349 74 D HA -0.060 4.541 4.640 -0.065 0.000 0.239 74 D C -0.103 176.187 176.300 -0.017 0.000 1.315 74 D CA 0.892 54.858 54.000 -0.057 0.000 0.937 74 D CB 1.107 41.854 40.800 -0.088 0.000 1.133 74 D HN -0.412 7.919 8.370 -0.064 0.000 0.489 75 E N -0.157 120.039 120.200 -0.008 0.000 2.651 75 E HA 0.085 4.440 4.350 0.007 0.000 0.208 75 E C -1.413 175.194 176.600 0.011 0.000 0.997 75 E CA 0.219 56.622 56.400 0.006 0.000 1.020 75 E CB -0.247 29.459 29.700 0.009 0.000 1.052 75 E HN 0.445 8.798 8.360 -0.012 0.000 0.465 76 S N -2.561 113.145 115.700 0.009 0.000 2.952 76 S HA 0.110 4.591 4.470 0.017 0.000 0.238 76 S C -1.627 172.983 174.600 0.017 0.000 0.780 76 S CA 0.096 58.305 58.200 0.015 0.000 1.150 76 S CB 1.025 64.236 63.200 0.018 0.000 1.320 76 S HN -0.415 7.905 8.310 0.002 -0.010 0.540 77 I N 0.123 120.706 120.570 0.020 0.000 2.534 77 I HA 0.507 4.890 4.170 0.039 -0.190 0.288 77 I C -1.766 174.387 176.117 0.059 0.000 1.077 77 I CA -0.681 60.642 61.300 0.039 0.000 1.051 77 I CB 2.779 40.797 38.000 0.030 0.000 1.234 77 I HN -0.692 7.529 8.210 0.018 0.000 0.425 78 I N 3.880 124.481 120.570 0.052 0.000 2.802 78 I HA 0.297 4.496 4.170 0.049 0.000 0.298 78 I C -0.826 175.278 176.117 -0.022 0.000 1.176 78 I CA -1.245 60.075 61.300 0.033 0.000 1.025 78 I CB 4.258 42.278 38.000 0.032 0.000 1.243 78 I HN -0.020 8.217 8.210 0.046 0.000 0.424 79 K N 4.773 125.115 120.400 -0.096 0.000 2.500 79 K HA 0.040 4.283 4.320 -0.231 -0.061 0.206 79 K C -0.318 176.221 176.600 -0.100 0.000 1.034 79 K CA 0.039 56.197 56.287 -0.215 0.000 1.179 79 K CB -0.390 31.846 32.500 -0.440 0.000 0.884 79 K HN 0.416 8.629 8.250 -0.062 0.000 0.493 80 G N -0.825 107.965 108.800 -0.018 0.000 2.272 80 G HA2 -0.298 3.695 3.960 0.055 0.000 0.280 80 G HA3 -0.298 3.675 3.960 0.020 0.000 0.280 80 G C -1.213 173.758 174.900 0.119 0.000 1.067 80 G CA 0.152 45.276 45.100 0.039 0.000 0.902 80 G HN -0.266 7.915 8.290 -0.007 0.104 0.500 81 Y N -2.328 117.948 120.300 -0.040 0.000 2.745 81 Y HA -0.259 4.275 4.550 -0.026 0.000 0.075 81 Y C -1.763 174.116 175.900 -0.035 0.000 1.883 81 Y CA 0.919 59.001 58.100 -0.030 0.000 1.216 81 Y CB -1.317 37.132 38.460 -0.019 0.000 1.866 81 Y HN -0.138 8.207 8.280 0.110 0.000 0.294 82 T N 4.595 118.908 114.554 -0.401 0.000 2.762 82 T HA 0.277 4.287 4.350 -0.567 0.000 0.301 82 T C -1.184 173.336 174.700 -0.301 0.000 1.299 82 T CA -1.336 60.521 62.100 -0.406 0.000 1.005 82 T CB 2.212 70.941 68.868 -0.231 0.000 1.377 82 T HN -0.432 7.670 8.240 -0.231 0.000 0.504 83 T N -1.086 113.335 114.554 -0.222 0.000 2.652 83 T HA -0.100 4.166 4.350 -0.140 0.000 0.345 83 T C 0.142 174.797 174.700 -0.076 0.000 1.051 83 T CA -0.404 61.616 62.100 -0.134 0.000 1.021 83 T CB 0.493 69.304 68.868 -0.095 0.000 1.141 83 T HN -0.105 8.005 8.240 -0.217 0.000 0.518 84 E N 0.391 120.567 120.200 -0.039 0.000 2.478 84 E HA -0.208 4.143 4.350 0.003 0.000 0.262 84 E C 0.110 176.731 176.600 0.034 0.000 1.243 84 E CA 0.803 57.200 56.400 -0.005 0.000 1.039 84 E CB 0.264 29.956 29.700 -0.014 0.000 0.983 84 E HN 0.042 8.376 8.360 -0.043 0.000 0.479 85 K N -1.319 119.133 120.400 0.086 0.000 2.524 85 K HA -0.147 4.410 4.320 0.395 0.000 0.279 85 K C -0.478 176.234 176.600 0.186 0.000 0.993 85 K CA 0.947 57.373 56.287 0.232 0.000 1.030 85 K CB -0.084 32.502 32.500 0.145 0.000 0.891 85 K HN 0.189 8.470 8.250 0.052 0.000 0.488 86 I N 1.492 122.242 120.570 0.301 0.000 2.689 86 I HA 0.181 4.429 4.170 0.129 0.000 0.299 86 I C 1.073 177.362 176.117 0.288 0.000 1.059 86 I CA -0.816 60.600 61.300 0.192 0.000 1.055 86 I CB 3.030 41.074 38.000 0.074 0.000 1.243 86 I HN 0.563 9.060 8.210 0.479 0.000 0.425 87 G N 4.119 113.030 108.800 0.185 0.000 3.401 87 G HA2 -0.080 4.031 3.960 0.251 0.000 0.251 87 G HA3 -0.080 3.943 3.960 0.105 0.000 0.251 87 G C -1.479 173.419 174.900 -0.003 0.000 0.960 87 G CA 0.330 45.518 45.100 0.147 0.000 1.900 87 G HN 0.509 8.871 8.290 0.120 0.000 0.645 88 D N -0.513 119.888 120.400 0.002 0.000 2.867 88 D HA 0.104 4.496 4.640 -0.413 0.000 0.308 88 D C -1.323 174.883 176.300 -0.157 0.000 1.202 88 D CA -1.188 52.690 54.000 -0.204 0.000 1.035 88 D CB 2.721 43.452 40.800 -0.114 0.000 1.427 88 D HN -0.525 7.845 8.370 0.141 0.085 0.570 89 Y N -1.225 119.115 120.300 0.067 0.000 2.436 89 Y HA -0.082 4.534 4.550 0.111 0.000 0.336 89 Y C 0.281 176.191 175.900 0.017 0.000 1.049 89 Y CA 1.458 59.597 58.100 0.066 0.000 1.294 89 Y CB 0.245 38.725 38.460 0.034 0.000 1.179 89 Y HN 0.190 8.262 8.280 -0.347 0.000 0.520 90 S N 0.904 116.705 115.700 0.169 0.000 2.655 90 S HA 0.041 4.489 4.470 -0.036 0.000 0.273 90 S C -1.697 172.924 174.600 0.035 0.000 1.177 90 S CA -0.418 57.731 58.200 -0.085 0.000 0.918 90 S CB 1.384 64.291 63.200 -0.488 0.000 1.217 90 S HN -0.052 8.435 8.310 0.296 0.000 0.492 91 Y N -3.935 116.384 120.300 0.031 0.000 3.091 91 Y HA -0.306 4.314 4.550 -0.008 -0.075 0.189 91 Y C -0.237 175.658 175.900 -0.008 0.000 1.520 91 Y CA 0.197 58.292 58.100 -0.008 0.000 1.121 91 Y CB -2.652 35.774 38.460 -0.056 0.000 1.411 91 Y HN 0.389 8.382 8.280 -0.480 0.000 0.459 92 T N -0.152 114.451 114.554 0.082 0.000 2.939 92 T HA -0.213 4.181 4.350 0.074 0.000 0.319 92 T C -0.280 174.454 174.700 0.058 0.000 1.082 92 T CA 2.721 64.859 62.100 0.064 0.000 1.133 92 T CB 0.757 69.647 68.868 0.037 0.000 1.019 92 T HN -0.561 7.698 8.240 0.032 0.000 0.548 93 L N 0.954 122.207 121.223 0.049 0.000 2.313 93 L HA 0.427 4.786 4.340 0.031 0.000 0.268 93 L C 1.896 178.786 176.870 0.033 0.000 1.010 93 L CA -1.695 53.167 54.840 0.037 0.000 0.814 93 L CB 1.652 43.735 42.059 0.039 0.000 1.304 93 L HN -0.524 7.737 8.230 0.051 0.000 0.441 94 G N -0.314 108.504 108.800 0.030 0.000 2.479 94 G HA2 -0.378 3.596 3.960 0.024 0.000 0.220 94 G HA3 -0.378 3.598 3.960 0.027 0.000 0.220 94 G C -0.083 174.833 174.900 0.026 0.000 1.115 94 G CA 1.901 47.017 45.100 0.027 0.000 0.757 94 G HN 0.608 8.917 8.290 0.031 0.000 0.560 95 D N -0.244 120.174 120.400 0.030 0.000 2.370 95 D HA 0.041 4.695 4.640 0.024 0.000 0.230 95 D C 0.305 176.621 176.300 0.027 0.000 1.143 95 D CA -0.925 53.091 54.000 0.028 0.000 0.834 95 D CB -0.995 39.824 40.800 0.032 0.000 0.944 95 D HN -0.738 7.608 8.370 0.035 0.045 0.504 96 G N -0.647 108.169 108.800 0.027 0.000 2.296 96 G HA2 -0.375 3.601 3.960 0.026 0.000 0.282 96 G HA3 -0.375 3.597 3.960 0.020 0.000 0.282 96 G C -0.814 174.104 174.900 0.030 0.000 1.014 96 G CA 1.007 46.122 45.100 0.025 0.000 0.812 96 G HN -0.100 8.020 8.290 0.027 0.186 0.508 97 S N -0.538 115.186 115.700 0.040 0.000 2.651 97 S HA 0.142 4.637 4.470 0.042 0.000 0.291 97 S C -0.712 173.929 174.600 0.068 0.000 1.141 97 S CA -0.820 57.410 58.200 0.049 0.000 1.027 97 S CB 2.182 65.414 63.200 0.053 0.000 1.043 97 S HN -0.725 7.576 8.310 0.041 0.034 0.530 98 S N 2.350 118.099 115.700 0.082 0.000 2.695 98 S HA 0.063 4.609 4.470 0.128 0.000 0.275 98 S C -0.585 174.113 174.600 0.163 0.000 1.203 98 S CA -1.349 56.925 58.200 0.124 0.000 1.061 98 S CB 0.054 63.327 63.200 0.121 0.000 1.152 98 S HN 0.241 8.593 8.310 0.070 0.000 0.495 99 L N 5.037 126.357 121.223 0.162 0.000 2.791 99 L HA -0.279 4.178 4.340 0.196 0.000 0.276 99 L C -0.940 176.160 176.870 0.383 0.000 1.136 99 L CA 1.024 55.989 54.840 0.207 0.000 1.008 99 L CB 0.054 42.139 42.059 0.044 0.000 1.348 99 L HN 0.012 8.320 8.230 0.130 0.000 0.476 100 Q N 5.359 125.345 119.800 0.312 0.000 2.222 100 Q HA 0.089 4.540 4.340 0.185 0.000 0.252 100 Q C -0.234 175.651 176.000 -0.191 0.000 0.926 100 Q CA -0.888 55.005 55.803 0.150 0.000 0.899 100 Q CB 2.034 30.821 28.738 0.082 0.000 1.250 100 Q HN -0.146 8.268 8.270 0.239 0.000 0.441 101 K N 2.502 122.432 120.400 -0.784 0.000 2.402 101 K HA -0.154 2.269 4.320 -3.161 0.000 0.265 101 K C -1.219 175.011 176.600 -0.617 0.000 0.978 101 K CA -0.377 55.058 56.287 -1.421 0.000 0.913 101 K CB -0.427 31.511 32.500 -0.938 0.000 0.954 101 K HN 0.136 8.089 8.250 -0.495 0.000 0.511 102 P HA 0.010 4.373 4.420 -0.095 0.000 0.271 102 P C -0.793 176.443 177.300 -0.106 0.000 1.216 102 P CA -0.295 62.705 63.100 -0.167 0.000 0.776 102 P CB 0.633 32.287 31.700 -0.077 0.000 0.881 103 D N 3.824 124.203 120.400 -0.036 0.000 2.600 103 D HA 0.030 4.669 4.640 -0.002 0.000 0.226 103 D C 0.820 177.146 176.300 0.045 0.000 1.119 103 D CA 0.696 54.701 54.000 0.009 0.000 1.051 103 D CB -1.447 39.371 40.800 0.029 0.000 1.106 103 D HN 0.246 8.604 8.370 -0.020 0.000 0.491 104 V N -0.819 119.121 119.914 0.044 0.000 3.331 104 V HA 0.107 4.258 4.120 0.051 0.000 0.332 104 V C -0.314 175.848 176.094 0.114 0.000 1.341 104 V CA -0.402 61.934 62.300 0.060 0.000 1.218 104 V CB -0.583 31.261 31.823 0.035 0.000 1.152 104 V HN -0.120 8.035 8.190 0.013 0.043 0.445 105 Y N 2.949 123.246 120.300 -0.006 0.000 2.263 105 Y HA -0.313 4.240 4.550 0.005 0.000 0.292 105 Y C 0.116 176.027 175.900 0.019 0.000 1.130 105 Y CA 2.696 60.799 58.100 0.004 0.000 1.179 105 Y CB -0.170 38.288 38.460 -0.004 0.000 0.998 105 Y HN -0.215 8.097 8.280 0.214 0.096 0.532 106 A N -2.496 120.300 122.820 -0.039 0.000 2.066 106 A HA -0.216 3.960 4.320 -0.240 0.000 0.218 106 A C 1.314 178.850 177.584 -0.080 0.000 1.157 106 A CA 2.433 54.400 52.037 -0.115 0.000 0.670 106 A CB -1.164 17.818 19.000 -0.030 0.000 0.804 106 A HN 0.105 8.301 8.150 0.077 0.000 0.453 107 L N -5.066 116.146 121.223 -0.018 0.000 2.217 107 L HA -0.183 4.170 4.340 0.021 0.000 0.211 107 L C 1.758 178.670 176.870 0.071 0.000 1.107 107 L CA 1.834 56.688 54.840 0.023 0.000 0.783 107 L CB 0.241 42.319 42.059 0.033 0.000 0.919 107 L HN -0.224 7.869 8.230 0.005 0.139 0.442 108 I N -7.911 112.682 120.570 0.039 0.000 4.018 108 I HA 0.084 4.431 4.170 0.295 0.000 0.337 108 I C 1.091 177.209 176.117 0.003 0.000 1.327 108 I CA 0.410 61.784 61.300 0.123 0.000 1.100 108 I CB -0.136 37.936 38.000 0.121 0.000 1.025 108 I HN -0.958 7.107 8.210 -0.017 0.135 0.396 109 K N 2.342 122.614 120.400 -0.213 0.000 2.281 109 K HA -0.329 3.723 4.320 -0.446 0.000 0.203 109 K C 1.607 178.084 176.600 -0.205 0.000 1.046 109 K CA 2.920 59.001 56.287 -0.344 0.000 0.938 109 K CB -0.667 31.573 32.500 -0.433 0.000 0.737 109 K HN -0.190 7.756 8.250 -0.214 0.176 0.458 110 D N -2.550 117.717 120.400 -0.221 0.000 2.323 110 D HA -0.136 4.309 4.640 -0.325 0.000 0.209 110 D C -0.082 175.865 176.300 -0.590 0.000 0.973 110 D CA 1.233 54.962 54.000 -0.451 0.000 0.874 110 D CB 0.121 40.527 40.800 -0.657 0.000 0.930 110 D HN 0.303 8.537 8.370 -0.144 0.050 0.521 111 Y N -3.527 116.812 120.300 0.066 0.000 2.634 111 Y HA 0.155 4.808 4.550 0.171 0.000 0.292 111 Y C -1.172 174.894 175.900 0.277 0.000 0.996 111 Y CA -1.958 56.253 58.100 0.185 0.000 1.165 111 Y CB -0.073 38.529 38.460 0.237 0.000 1.194 111 Y HN -0.397 7.752 8.280 0.079 0.178 0.585 112 V N 1.745 121.800 119.914 0.235 0.000 2.293 112 V HA 0.020 4.296 4.120 0.260 0.000 0.275 112 V C -0.594 175.624 176.094 0.207 0.000 1.021 112 V CA -0.950 61.477 62.300 0.213 0.000 0.815 112 V CB -0.090 31.791 31.823 0.097 0.000 1.025 112 V HN -0.513 7.738 8.190 0.102 0.000 0.448 113 K N 6.466 127.051 120.400 0.307 0.000 5.349 113 K HA -0.244 4.211 4.320 0.225 0.000 0.360 113 K C -1.876 174.790 176.600 0.111 0.000 0.960 113 K CA 0.171 56.578 56.287 0.200 0.000 1.134 113 K CB -1.195 31.391 32.500 0.144 0.000 1.782 113 K HN 0.065 8.622 8.250 0.512 0.000 0.408 114 P HA 0.054 4.500 4.420 0.043 0.000 0.288 114 P C -1.298 176.014 177.300 0.021 0.000 1.291 114 P CA -0.405 62.722 63.100 0.045 0.000 0.766 114 P CB 1.167 32.892 31.700 0.043 0.000 1.242 115 A N -1.102 121.723 122.820 0.008 0.000 3.154 115 A HA 0.283 4.605 4.320 0.003 0.000 0.310 115 A C -1.099 176.478 177.584 -0.011 0.000 1.093 115 A CA 0.058 52.095 52.037 0.000 0.000 1.006 115 A CB -0.317 18.683 19.000 0.001 0.000 1.084 115 A HN 0.184 8.339 8.150 0.008 0.000 0.549 116 D N 0.017 120.404 120.400 -0.022 0.000 2.340 116 D HA 0.368 4.989 4.640 -0.031 0.000 0.240 116 D C -1.126 175.147 176.300 -0.046 0.000 1.001 116 D CA -2.214 51.763 54.000 -0.038 0.000 0.888 116 D CB 1.155 41.921 40.800 -0.058 0.000 1.310 116 D HN -0.310 7.991 8.370 -0.021 0.056 0.474 117 P HA 0.012 4.411 4.420 -0.034 0.000 0.306 117 P C -0.086 177.177 177.300 -0.061 0.000 1.301 117 P CA -0.624 62.450 63.100 -0.044 0.000 0.744 117 P CB 0.811 32.488 31.700 -0.038 0.000 1.400 118 D N -2.983 117.386 120.400 -0.052 0.000 2.325 118 D HA -0.045 4.554 4.640 -0.069 0.000 0.234 118 D C 0.993 177.252 176.300 -0.069 0.000 1.122 118 D CA -0.285 53.680 54.000 -0.058 0.000 0.850 118 D CB -0.499 40.279 40.800 -0.037 0.000 0.921 118 D HN -0.039 8.307 8.370 -0.040 0.000 0.513 119 L N -4.323 116.853 121.223 -0.078 0.000 2.261 119 L HA -0.132 4.174 4.340 -0.057 0.000 0.216 119 L C 0.013 176.820 176.870 -0.105 0.000 1.114 119 L CA 1.051 55.844 54.840 -0.078 0.000 0.777 119 L CB -0.691 41.324 42.059 -0.074 0.000 0.910 119 L HN -0.472 7.597 8.230 -0.076 0.115 0.440 120 E N -0.435 119.668 120.200 -0.162 0.000 2.461 120 E HA -0.248 3.935 4.350 -0.279 0.000 0.263 120 E C 0.273 176.809 176.600 -0.107 0.000 1.143 120 E CA -0.493 55.774 56.400 -0.222 0.000 0.994 120 E CB 0.357 29.863 29.700 -0.324 0.000 0.973 120 E HN -0.784 7.433 8.360 -0.165 0.045 0.457 121 G N -0.677 108.082 108.800 -0.067 0.000 2.239 121 G HA2 -0.180 3.774 3.960 -0.009 0.000 0.278 121 G HA3 -0.180 3.903 3.960 0.029 -0.105 0.278 121 G C -1.215 173.686 174.900 0.001 0.000 1.071 121 G CA 0.503 45.600 45.100 -0.006 0.000 1.198 121 G HN 0.274 8.511 8.290 -0.089 0.000 0.410 122 I N 1.203 121.769 120.570 -0.007 0.000 2.722 122 I HA 0.073 4.247 4.170 0.007 0.000 0.295 122 I C -0.199 175.919 176.117 0.000 0.000 1.161 122 I CA -0.768 60.531 61.300 -0.002 0.000 1.032 122 I CB 2.986 40.978 38.000 -0.012 0.000 1.244 122 I HN -0.574 7.629 8.210 -0.012 0.000 0.421 123 E N 1.403 121.606 120.200 0.005 0.000 3.170 123 E HA -0.444 3.910 4.350 0.007 0.000 0.284 123 E C -1.043 175.562 176.600 0.008 0.000 0.967 123 E CA 1.238 57.641 56.400 0.005 0.000 0.919 123 E CB -0.830 28.870 29.700 0.000 0.000 1.469 123 E HN 0.683 9.048 8.360 0.008 0.000 0.444 124 A N -2.314 120.513 122.820 0.011 0.000 1.942 124 A HA -0.032 4.295 4.320 0.012 0.000 0.209 124 A C 1.167 178.763 177.584 0.020 0.000 1.214 124 A CA 1.524 53.570 52.037 0.014 0.000 0.686 124 A CB 0.285 19.294 19.000 0.016 0.000 0.871 124 A HN 0.197 8.296 8.150 0.013 0.058 0.460 125 K N -0.914 119.499 120.400 0.023 0.000 2.228 125 K HA -0.064 4.272 4.320 0.028 0.000 0.202 125 K C 1.865 178.480 176.600 0.025 0.000 1.051 125 K CA 1.999 58.302 56.287 0.027 0.000 0.960 125 K CB -0.103 32.415 32.500 0.030 0.000 0.743 125 K HN 0.029 8.293 8.250 0.023 0.000 0.458 126 V N -0.905 119.021 119.914 0.020 0.000 2.667 126 V HA -0.332 3.800 4.120 0.020 0.000 0.252 126 V C 1.651 177.755 176.094 0.016 0.000 1.065 126 V CA 3.298 65.609 62.300 0.018 0.000 1.083 126 V CB -0.159 31.673 31.823 0.014 0.000 0.692 126 V HN -0.092 8.110 8.190 0.019 0.000 0.468 127 R N -2.625 117.884 120.500 0.016 0.000 2.153 127 R HA -0.231 4.115 4.340 0.009 0.000 0.218 127 R C 0.843 177.154 176.300 0.020 0.000 1.072 127 R CA 2.618 58.726 56.100 0.013 0.000 0.990 127 R CB 0.106 30.413 30.300 0.010 0.000 0.889 127 R HN -0.013 8.240 8.270 0.016 0.026 0.452 128 M N -6.397 113.219 119.600 0.027 0.000 2.466 128 M HA 0.104 4.609 4.480 0.042 0.000 0.265 128 M C 2.085 178.408 176.300 0.038 0.000 1.122 128 M CA 2.475 57.796 55.300 0.036 0.000 1.157 128 M CB 0.604 33.227 32.600 0.037 0.000 1.352 128 M HN -0.845 7.331 8.290 0.025 0.129 0.464 129 R N -0.030 120.491 120.500 0.034 0.000 2.148 129 R HA -0.139 4.226 4.340 0.042 0.000 0.223 129 R C 1.313 177.631 176.300 0.030 0.000 1.088 129 R CA 2.178 58.299 56.100 0.035 0.000 0.985 129 R CB 0.271 30.590 30.300 0.031 0.000 0.880 129 R HN 0.354 8.534 8.270 0.030 0.107 0.451 130 S N -1.912 113.802 115.700 0.024 0.000 2.506 130 S HA 0.074 4.556 4.470 0.020 0.000 0.245 130 S C -0.842 173.767 174.600 0.014 0.000 1.088 130 S CA 0.161 58.372 58.200 0.018 0.000 1.099 130 S CB 0.100 63.309 63.200 0.014 0.000 0.805 130 S HN -0.499 7.795 8.310 0.023 0.029 0.461 131 I N 2.086 122.667 120.570 0.017 0.000 2.566 131 I HA 0.055 4.224 4.170 -0.001 0.000 0.303 131 I C 0.934 177.054 176.117 0.005 0.000 0.983 131 I CA -0.731 60.575 61.300 0.009 0.000 1.235 131 I CB 1.647 39.661 38.000 0.024 0.000 1.386 131 I HN -0.892 7.248 8.210 0.025 0.085 0.494 132 L N 4.003 125.221 121.223 -0.009 0.000 2.013 132 L HA -0.274 4.065 4.340 -0.002 0.000 0.212 132 L C 0.809 177.673 176.870 -0.011 0.000 1.073 132 L CA 2.160 56.995 54.840 -0.009 0.000 0.753 132 L CB 0.211 42.259 42.059 -0.018 0.000 0.890 132 L HN 0.385 8.603 8.230 -0.020 0.000 0.432 133 E N -5.526 114.674 120.200 0.001 0.000 2.428 133 E HA -0.078 4.267 4.350 -0.008 0.000 0.285 133 E C -0.604 176.030 176.600 0.056 0.000 1.083 133 E CA 0.166 56.572 56.400 0.010 0.000 2.109 133 E CB 0.939 30.635 29.700 -0.006 0.000 2.554 133 E HN -0.415 7.946 8.360 0.002 0.000 1.108 134 H N -0.116 118.891 119.070 -0.106 0.000 2.862 134 H HA -0.123 4.341 4.556 -0.153 0.000 0.290 134 H C -1.677 173.408 175.328 -0.404 0.000 1.211 134 H CA 0.465 56.380 56.048 -0.222 0.000 1.140 134 H CB -0.386 29.215 29.762 -0.269 0.000 1.341 134 H HN 0.022 8.339 8.280 0.062 0.000 0.392 135 H N -2.119 116.976 119.070 0.042 0.000 2.960 135 H HA 0.133 4.585 4.556 -0.174 0.000 0.323 135 H C -1.207 174.177 175.328 0.093 0.000 1.326 135 H CA -0.626 55.391 56.048 -0.051 0.000 1.124 135 H CB 1.869 31.594 29.762 -0.061 0.000 1.853 135 H HN -0.008 8.321 8.280 0.119 0.023 0.536 136 H N -0.456 118.697 119.070 0.139 0.000 2.467 136 H HA 0.146 4.710 4.556 0.014 0.000 0.275 136 H C -1.336 173.956 175.328 -0.061 0.000 1.131 136 H CA -0.359 55.701 56.048 0.020 0.000 0.989 136 H CB 0.470 30.232 29.762 0.001 0.000 1.696 136 H HN 0.066 8.477 8.280 0.219 0.000 0.574 137 H N -0.478 118.591 119.070 -0.002 0.000 2.954 137 H HA 0.295 4.820 4.556 -0.052 0.000 0.361 137 H C -1.698 173.445 175.328 -0.307 0.000 1.122 137 H CA 0.060 56.002 56.048 -0.177 0.000 1.217 137 H CB 2.958 32.516 29.762 -0.340 0.000 1.776 137 H HN -0.292 7.988 8.280 0.123 0.074 0.533 138 H N 4.767 123.844 119.070 0.012 0.000 2.683 138 H HA 0.250 4.765 4.556 -0.068 0.000 0.270 138 H C -0.897 174.442 175.328 0.019 0.000 1.201 138 H CA -0.653 55.380 56.048 -0.025 0.000 1.277 138 H CB -0.227 29.559 29.762 0.040 0.000 1.400 138 H HN 0.266 8.762 8.280 0.359 0.000 0.504 139 H N 0.000 119.190 119.070 0.200 0.000 2.539 139 H HA 0.000 4.601 4.556 0.075 0.000 0.296 139 H CA 0.000 56.102 56.048 0.091 0.000 1.023 139 H CB 0.000 29.747 29.762 -0.024 0.000 1.292 139 H HN 0.000 8.201 8.280 -0.131 0.000 0.496