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 1syg_1_A DATA FIRST_RESID 6 DATA SEQUENCE KLHKEPATLI KAIDGDTVKL MYKGQPMTFR LLLVDTPETK HPKKGVEKYG DATA SEQUENCE PEASAFTKKM VENAKKIEVE FDKGQRTDKY GRGLAYIYAD GKMVNEALVR DATA SEQUENCE QGLAKVAYVY KANNTHEQHL RKSEAQAKKE KLNIWS 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 6 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 6 K C 0.000 176.692 176.600 0.154 0.000 0.988 6 K CA 0.000 56.339 56.287 0.086 0.000 0.838 6 K CB 0.000 32.538 32.500 0.063 0.000 1.064 7 L N 1.825 123.145 121.223 0.161 0.000 2.467 7 L HA 0.238 4.563 4.340 -0.025 0.000 0.270 7 L C 0.096 177.129 176.870 0.272 0.000 1.205 7 L CA 0.167 55.141 54.840 0.223 0.000 0.828 7 L CB -0.290 41.876 42.059 0.177 0.000 1.101 7 L HN 0.721 8.951 8.230 -0.000 0.000 0.479 8 H N -0.858 118.286 119.070 0.123 0.000 2.996 8 H HA 0.517 5.058 4.556 -0.025 0.000 0.368 8 H C -1.481 173.909 175.328 0.102 0.000 1.185 8 H CA -1.232 54.868 56.048 0.087 0.000 1.160 8 H CB 1.223 31.033 29.762 0.080 0.000 1.820 8 H HN 0.341 8.621 8.280 -0.000 0.000 0.547 9 K N 1.816 122.227 120.400 0.019 0.000 2.144 9 K HA 0.312 4.617 4.320 -0.025 0.000 0.270 9 K C -0.632 175.984 176.600 0.027 0.000 1.005 9 K CA -0.620 55.639 56.287 -0.047 0.000 0.932 9 K CB 1.240 33.653 32.500 -0.146 0.000 1.021 9 K HN 0.627 8.877 8.250 -0.000 0.000 0.462 10 E N 2.554 122.783 120.200 0.047 0.000 2.293 10 E HA 0.282 4.617 4.350 -0.025 0.000 0.270 10 E C -2.533 174.144 176.600 0.128 0.000 0.879 10 E CA -2.262 54.226 56.400 0.147 0.000 0.756 10 E CB 2.056 31.939 29.700 0.305 0.000 1.208 10 E HN 0.363 8.723 8.360 -0.000 0.000 0.428 11 P HA 0.243 4.663 4.420 -0.000 0.000 0.274 11 P C -1.190 176.184 177.300 0.124 0.000 1.231 11 P CA -0.104 63.045 63.100 0.082 0.000 0.790 11 P CB 1.199 32.933 31.700 0.056 0.000 0.951 12 A N 1.441 124.308 122.820 0.079 0.000 2.602 12 A HA 0.753 5.058 4.320 -0.025 0.000 0.290 12 A C -1.059 176.552 177.584 0.046 0.000 1.114 12 A CA -0.449 51.644 52.037 0.094 0.000 0.683 12 A CB 1.121 20.141 19.000 0.032 0.000 1.281 12 A HN 0.420 8.570 8.150 -0.000 0.000 0.416 13 T N 1.186 115.773 114.554 0.054 0.000 2.841 13 T HA 0.487 4.822 4.350 -0.025 0.000 0.285 13 T C -0.534 174.186 174.700 0.034 0.000 0.991 13 T CA -0.337 61.785 62.100 0.037 0.000 0.966 13 T CB 1.130 70.023 68.868 0.041 0.000 0.962 13 T HN 0.876 9.116 8.240 -0.000 0.000 0.438 14 L N 4.187 125.420 121.223 0.017 0.000 2.490 14 L HA 0.348 4.673 4.340 -0.025 0.000 0.274 14 L C 0.352 177.240 176.870 0.030 0.000 1.201 14 L CA 0.671 55.521 54.840 0.016 0.000 0.869 14 L CB -0.072 41.989 42.059 0.003 0.000 1.123 14 L HN 0.782 9.012 8.230 -0.000 0.000 0.484 15 I N 2.320 122.914 120.570 0.041 0.000 3.366 15 I HA 0.226 4.381 4.170 -0.025 0.000 0.267 15 I C 0.256 176.393 176.117 0.033 0.000 1.149 15 I CA -0.114 61.212 61.300 0.042 0.000 1.436 15 I CB 0.222 38.258 38.000 0.060 0.000 1.379 15 I HN 0.597 8.807 8.210 -0.000 0.000 0.460 16 K N 1.172 121.593 120.400 0.035 0.000 2.570 16 K HA 0.539 4.844 4.320 -0.025 0.000 0.256 16 K C -1.658 174.958 176.600 0.027 0.000 0.939 16 K CA -0.519 55.784 56.287 0.026 0.000 0.833 16 K CB 1.991 34.507 32.500 0.027 0.000 1.318 16 K HN 0.034 8.284 8.250 -0.000 0.000 0.433 17 A N 5.227 128.057 122.820 0.018 0.000 2.320 17 A HA 0.369 4.673 4.320 -0.025 0.000 0.287 17 A C 0.759 178.353 177.584 0.016 0.000 1.181 17 A CA -0.559 51.488 52.037 0.017 0.000 0.831 17 A CB 0.061 19.067 19.000 0.010 0.000 1.102 17 A HN 0.661 8.811 8.150 -0.000 0.000 0.513 18 I N 0.596 121.176 120.570 0.018 0.000 2.685 18 I HA 0.140 4.295 4.170 -0.025 0.000 0.251 18 I C 0.624 176.744 176.117 0.006 0.000 1.102 18 I CA 1.195 62.502 61.300 0.011 0.000 1.442 18 I CB -0.639 37.367 38.000 0.010 0.000 1.194 18 I HN 0.572 8.782 8.210 -0.000 0.000 0.448 19 D N -1.266 119.137 120.400 0.005 0.000 2.664 19 D HA 0.370 4.995 4.640 -0.025 0.000 0.292 19 D C 0.871 177.175 176.300 0.006 0.000 1.214 19 D CA 0.111 54.111 54.000 -0.000 0.000 0.932 19 D CB 1.694 42.485 40.800 -0.015 0.000 1.420 19 D HN 0.022 8.392 8.370 -0.000 0.000 0.471 20 G N -0.155 108.646 108.800 0.001 0.000 2.450 20 G HA2 -0.204 3.741 3.960 -0.025 0.000 0.220 20 G HA3 -0.204 3.741 3.960 -0.025 0.000 0.220 20 G C 0.706 175.606 174.900 0.001 0.000 1.130 20 G CA 1.522 46.628 45.100 0.009 0.000 0.760 20 G HN 0.561 8.851 8.290 -0.000 0.000 0.557 21 D N -1.375 119.015 120.400 -0.016 0.000 2.431 21 D HA 0.160 4.784 4.640 -0.025 0.000 0.213 21 D C 0.268 176.563 176.300 -0.008 0.000 1.130 21 D CA -0.077 53.912 54.000 -0.018 0.000 0.834 21 D CB 0.097 40.875 40.800 -0.037 0.000 0.985 21 D HN 0.033 8.403 8.370 -0.000 0.000 0.504 22 T N 0.298 114.853 114.554 0.001 0.000 2.921 22 T HA 0.573 4.908 4.350 -0.025 0.000 0.297 22 T C -0.690 174.029 174.700 0.032 0.000 1.013 22 T CA -0.762 61.348 62.100 0.016 0.000 0.990 22 T CB 2.227 71.092 68.868 -0.004 0.000 1.023 22 T HN 0.131 8.371 8.240 -0.000 0.000 0.447 23 V N 0.482 120.435 119.914 0.065 0.000 2.841 23 V HA 0.829 4.934 4.120 -0.025 0.000 0.310 23 V C -0.877 175.293 176.094 0.125 0.000 1.090 23 V CA -1.274 61.066 62.300 0.067 0.000 0.930 23 V CB 2.036 33.879 31.823 0.033 0.000 1.014 23 V HN 0.683 8.873 8.190 -0.000 0.000 0.425 24 K N 3.721 124.182 120.400 0.102 0.000 2.211 24 K HA 0.816 5.120 4.320 -0.025 0.000 0.275 24 K C -1.093 175.592 176.600 0.143 0.000 1.024 24 K CA -0.285 56.082 56.287 0.133 0.000 0.887 24 K CB 0.925 33.475 32.500 0.083 0.000 1.084 24 K HN 0.862 9.112 8.250 -0.000 0.000 0.463 25 L N 3.003 124.364 121.223 0.229 0.000 2.327 25 L HA 0.567 4.891 4.340 -0.025 0.000 0.258 25 L C -0.775 176.237 176.870 0.237 0.000 1.024 25 L CA -1.459 53.489 54.840 0.180 0.000 0.825 25 L CB 1.811 43.915 42.059 0.076 0.000 1.386 25 L HN 0.541 8.771 8.230 -0.000 0.000 0.417 26 M N 2.158 121.866 119.600 0.180 0.000 2.069 26 M HA 0.322 4.787 4.480 -0.025 0.000 0.349 26 M C -1.514 174.935 176.300 0.248 0.000 1.194 26 M CA -0.205 55.203 55.300 0.181 0.000 1.081 26 M CB 0.214 32.878 32.600 0.106 0.000 1.500 26 M HN 0.352 8.642 8.290 -0.000 0.000 0.438 27 Y N 4.891 125.300 120.300 0.182 0.000 2.328 27 Y HA 0.417 4.952 4.550 -0.025 0.000 0.333 27 Y C -0.125 175.873 175.900 0.165 0.000 0.958 27 Y CA -0.798 57.426 58.100 0.207 0.000 1.167 27 Y CB 0.836 39.541 38.460 0.409 0.000 1.151 27 Y HN 0.789 9.069 8.280 -0.000 0.000 0.470 28 K N 4.935 125.131 120.400 -0.339 0.000 3.257 28 K HA -0.210 4.095 4.320 -0.025 0.000 0.270 28 K C 0.790 177.329 176.600 -0.102 0.000 0.984 28 K CA 0.902 57.012 56.287 -0.296 0.000 0.739 28 K CB -1.621 30.592 32.500 -0.478 0.000 1.351 28 K HN 1.340 9.590 8.250 -0.000 0.000 0.463 29 G N 0.508 109.289 108.800 -0.032 0.000 2.179 29 G HA2 -0.358 3.587 3.960 -0.025 0.000 0.257 29 G HA3 -0.358 3.587 3.960 -0.025 0.000 0.257 29 G C -0.229 174.689 174.900 0.029 0.000 1.010 29 G CA 1.008 46.111 45.100 0.004 0.000 0.736 29 G HN 0.671 8.961 8.290 -0.000 0.000 0.513 30 Q N -0.886 118.951 119.800 0.061 0.000 2.284 30 Q HA 0.601 4.926 4.340 -0.025 0.000 0.269 30 Q C -3.227 172.856 176.000 0.138 0.000 1.026 30 Q CA -2.409 53.445 55.803 0.085 0.000 0.831 30 Q CB 3.041 31.825 28.738 0.076 0.000 1.322 30 Q HN 0.199 8.469 8.270 -0.000 0.000 0.419 31 P HA 0.119 4.539 4.420 -0.000 0.000 0.268 31 P C -0.861 176.521 177.300 0.136 0.000 1.204 31 P CA 0.188 63.365 63.100 0.129 0.000 0.768 31 P CB 0.760 32.511 31.700 0.086 0.000 0.842 32 M N 1.217 120.923 119.600 0.177 0.000 2.470 32 M HA 0.246 4.711 4.480 -0.025 0.000 0.285 32 M C -0.501 175.851 176.300 0.086 0.000 1.213 32 M CA -0.416 54.935 55.300 0.086 0.000 0.901 32 M CB 2.938 35.562 32.600 0.041 0.000 1.718 32 M HN 0.115 8.405 8.290 -0.000 0.000 0.469 33 T N 2.284 116.809 114.554 -0.049 0.000 2.767 33 T HA 0.605 4.940 4.350 -0.025 0.000 0.288 33 T C -1.051 173.563 174.700 -0.142 0.000 0.963 33 T CA -0.070 62.028 62.100 -0.002 0.000 1.019 33 T CB 0.226 69.084 68.868 -0.015 0.000 0.923 33 T HN 0.234 8.474 8.240 -0.000 0.000 0.468 34 F N 2.258 122.192 119.950 -0.027 0.000 2.469 34 F HA 0.619 5.131 4.527 -0.026 0.000 0.332 34 F C 0.444 176.203 175.800 -0.068 0.000 1.103 34 F CA -1.176 56.786 58.000 -0.065 0.000 0.979 34 F CB 1.581 40.512 39.000 -0.115 0.000 1.137 34 F HN 0.264 8.564 8.300 -0.000 0.000 0.463 35 R N 3.115 123.659 120.500 0.072 0.000 2.295 35 R HA 0.550 4.875 4.340 -0.025 0.000 0.324 35 R C -1.640 174.662 176.300 0.003 0.000 0.968 35 R CA -0.654 55.452 56.100 0.010 0.000 0.837 35 R CB 0.485 30.761 30.300 -0.041 0.000 1.133 35 R HN 0.533 8.803 8.270 -0.000 0.000 0.450 36 L N 5.467 126.684 121.223 -0.009 0.000 2.477 36 L HA 0.188 4.513 4.340 -0.025 0.000 0.272 36 L C 0.220 177.060 176.870 -0.049 0.000 1.157 36 L CA 0.488 55.309 54.840 -0.032 0.000 0.889 36 L CB 0.171 42.219 42.059 -0.019 0.000 1.158 36 L HN 0.617 8.847 8.230 -0.000 0.000 0.473 37 L N 5.052 126.211 121.223 -0.107 0.000 2.483 37 L HA 0.007 4.332 4.340 -0.025 0.000 0.275 37 L C 1.025 177.907 176.870 0.020 0.000 1.220 37 L CA -0.286 54.486 54.840 -0.114 0.000 0.833 37 L CB 0.162 41.982 42.059 -0.399 0.000 1.102 37 L HN 0.550 8.780 8.230 -0.000 0.000 0.490 38 L N 2.023 123.279 121.223 0.056 0.000 3.858 38 L HA -0.244 4.081 4.340 -0.025 0.000 0.425 38 L C -0.732 176.176 176.870 0.063 0.000 1.177 38 L CA -0.007 54.892 54.840 0.098 0.000 0.943 38 L CB -1.511 40.655 42.059 0.179 0.000 1.861 38 L HN 0.317 8.546 8.230 -0.000 0.000 0.985 39 V N -1.127 118.804 119.914 0.027 0.000 2.925 39 V HA 0.559 4.664 4.120 -0.025 0.000 0.311 39 V C -0.657 175.423 176.094 -0.022 0.000 1.104 39 V CA -0.652 61.648 62.300 -0.001 0.000 0.954 39 V CB 2.550 34.369 31.823 -0.007 0.000 1.022 39 V HN 0.012 8.202 8.190 -0.000 0.000 0.427 40 D N 1.897 122.271 120.400 -0.043 0.000 2.421 40 D HA 0.421 5.046 4.640 -0.025 0.000 0.254 40 D C -0.175 176.067 176.300 -0.096 0.000 1.238 40 D CA -0.110 53.853 54.000 -0.061 0.000 0.919 40 D CB 1.940 42.709 40.800 -0.052 0.000 1.152 40 D HN 0.721 9.091 8.370 -0.000 0.000 0.552 41 T N -0.707 113.788 114.554 -0.099 0.000 2.928 41 T HA 0.670 5.005 4.350 -0.025 0.000 0.284 41 T C -2.541 172.083 174.700 -0.126 0.000 1.008 41 T CA -2.120 59.911 62.100 -0.115 0.000 1.057 41 T CB 1.679 70.494 68.868 -0.089 0.000 1.018 41 T HN -0.122 8.118 8.240 -0.000 0.000 0.493 42 P HA 0.221 4.641 4.420 -0.000 0.000 0.268 42 P C -0.216 177.016 177.300 -0.114 0.000 1.204 42 P CA -0.141 62.889 63.100 -0.116 0.000 0.768 42 P CB 0.380 32.050 31.700 -0.049 0.000 0.842 43 E N 0.599 120.698 120.200 -0.169 0.000 2.283 43 E HA 0.207 4.542 4.350 -0.025 0.000 0.271 43 E C 0.737 177.305 176.600 -0.054 0.000 1.031 43 E CA -0.234 56.090 56.400 -0.126 0.000 0.868 43 E CB 0.952 30.537 29.700 -0.191 0.000 1.094 43 E HN 0.474 8.834 8.360 -0.000 0.000 0.401 44 T N -1.243 113.298 114.554 -0.022 0.000 3.018 44 T HA 0.099 4.434 4.350 -0.025 0.000 0.246 44 T C 0.712 175.423 174.700 0.018 0.000 1.026 44 T CA -0.061 62.037 62.100 -0.002 0.000 1.081 44 T CB 0.177 69.042 68.868 -0.004 0.000 0.970 44 T HN 0.185 8.425 8.240 -0.000 0.000 0.475 45 K N 1.843 122.254 120.400 0.019 0.000 2.805 45 K HA 0.269 4.574 4.320 -0.025 0.000 0.227 45 K C -0.725 175.919 176.600 0.074 0.000 1.207 45 K CA -0.302 56.001 56.287 0.027 0.000 1.153 45 K CB 0.203 32.704 32.500 0.002 0.000 1.688 45 K HN 0.542 8.792 8.250 -0.000 0.000 0.467 46 H N 1.033 120.081 119.070 -0.037 0.000 2.527 46 H HA 0.097 4.637 4.556 -0.026 0.000 0.321 46 H C -1.746 173.560 175.328 -0.035 0.000 1.087 46 H CA -2.177 53.848 56.048 -0.039 0.000 1.337 46 H CB 1.545 31.289 29.762 -0.031 0.000 1.440 46 H HN 0.121 8.401 8.280 -0.000 0.000 0.490 47 P HA -0.166 4.254 4.420 -0.000 0.000 0.212 47 P C -0.567 176.594 177.300 -0.233 0.000 1.178 47 P CA 1.541 64.547 63.100 -0.156 0.000 0.915 47 P CB 0.220 31.837 31.700 -0.139 0.000 0.788 48 K N 0.144 120.276 120.400 -0.446 0.000 2.159 48 K HA 0.445 4.750 4.320 -0.025 0.000 0.266 48 K C -0.642 175.696 176.600 -0.436 0.000 0.975 48 K CA -1.016 55.065 56.287 -0.345 0.000 0.865 48 K CB 2.023 34.363 32.500 -0.267 0.000 1.087 48 K HN -0.117 8.133 8.250 -0.000 0.000 0.446 49 K N 0.877 121.187 120.400 -0.150 0.000 5.986 49 K HA -0.137 4.168 4.320 -0.025 0.000 0.697 49 K C -0.304 176.332 176.600 0.060 0.000 2.469 49 K CA 0.363 56.649 56.287 -0.000 0.000 1.880 49 K CB -0.783 31.796 32.500 0.131 0.000 2.721 49 K HN 1.055 9.305 8.250 -0.000 0.000 0.159 50 G N 1.743 110.569 108.800 0.044 0.000 2.516 50 G HA2 0.350 4.294 3.960 -0.025 0.000 0.276 50 G HA3 0.350 4.294 3.960 -0.025 0.000 0.276 50 G C -0.062 174.868 174.900 0.050 0.000 1.390 50 G CA -0.290 44.833 45.100 0.038 0.000 1.050 50 G HN 0.556 8.846 8.290 -0.000 0.000 0.519 51 V N 1.441 121.368 119.914 0.020 0.000 2.484 51 V HA -0.038 4.067 4.120 -0.025 0.000 0.276 51 V C 0.775 176.862 176.094 -0.012 0.000 0.976 51 V CA 0.707 63.009 62.300 0.003 0.000 1.141 51 V CB -1.076 30.740 31.823 -0.011 0.000 0.975 51 V HN 0.596 8.786 8.190 -0.000 0.000 0.466 52 E N 3.298 123.488 120.200 -0.017 0.000 2.408 52 E HA 0.179 4.514 4.350 -0.025 0.000 0.259 52 E C 0.238 176.803 176.600 -0.059 0.000 1.110 52 E CA -0.801 55.578 56.400 -0.035 0.000 0.929 52 E CB 0.563 30.229 29.700 -0.058 0.000 0.971 52 E HN 0.439 8.799 8.360 -0.000 0.000 0.438 53 K N 1.290 121.642 120.400 -0.079 0.000 2.484 53 K HA -0.111 4.194 4.320 -0.025 0.000 0.280 53 K C -0.924 175.624 176.600 -0.087 0.000 1.013 53 K CA 0.592 56.775 56.287 -0.173 0.000 1.029 53 K CB -0.164 32.219 32.500 -0.194 0.000 0.902 53 K HN 0.580 8.830 8.250 -0.000 0.000 0.481 54 Y N 0.418 120.671 120.300 -0.080 0.000 4.936 54 Y HA -0.279 4.267 4.550 -0.007 0.000 0.260 54 Y C 1.429 177.278 175.900 -0.084 0.000 0.928 54 Y CA 1.337 59.383 58.100 -0.090 0.000 1.869 54 Y CB -1.969 36.411 38.460 -0.133 0.000 1.344 54 Y HN 0.798 9.078 8.280 -0.000 0.000 0.521 55 G N -0.081 108.734 108.800 0.025 0.000 2.459 55 G HA2 -0.194 3.751 3.960 -0.025 0.000 0.217 55 G HA3 -0.194 3.751 3.960 -0.025 0.000 0.217 55 G C -0.472 174.435 174.900 0.011 0.000 1.183 55 G CA 1.591 46.691 45.100 -0.001 0.000 0.776 55 G HN 0.391 8.681 8.290 -0.000 0.000 0.552 56 P HA -0.041 4.379 4.420 -0.000 0.000 0.216 56 P C 1.524 178.850 177.300 0.043 0.000 1.150 56 P CA 1.339 64.448 63.100 0.015 0.000 0.837 56 P CB 0.081 31.779 31.700 -0.003 0.000 0.786 57 E N -0.395 119.846 120.200 0.069 0.000 2.051 57 E HA -0.132 4.203 4.350 -0.025 0.000 0.192 57 E C 2.154 178.820 176.600 0.109 0.000 0.991 57 E CA 1.603 58.067 56.400 0.105 0.000 0.799 57 E CB -1.327 28.471 29.700 0.162 0.000 0.748 57 E HN 0.109 8.469 8.360 -0.000 0.000 0.449 58 A N 0.389 123.247 122.820 0.064 0.000 1.933 58 A HA -0.184 4.120 4.320 -0.025 0.000 0.218 58 A C 2.322 179.959 177.584 0.088 0.000 1.175 58 A CA 1.891 53.950 52.037 0.038 0.000 0.628 58 A CB -0.610 18.373 19.000 -0.028 0.000 0.814 58 A HN 0.219 8.369 8.150 -0.000 0.000 0.444 59 S N 0.162 115.897 115.700 0.060 0.000 2.368 59 S HA -0.024 4.430 4.470 -0.025 0.000 0.225 59 S C 2.299 176.939 174.600 0.067 0.000 1.030 59 S CA 1.164 59.395 58.200 0.051 0.000 0.999 59 S CB -0.503 62.713 63.200 0.027 0.000 0.844 59 S HN 0.801 9.111 8.310 -0.000 0.000 0.459 60 A N 1.016 123.882 122.820 0.077 0.000 1.898 60 A HA -0.019 4.286 4.320 -0.025 0.000 0.216 60 A C 1.888 179.518 177.584 0.077 0.000 1.181 60 A CA 1.209 53.283 52.037 0.063 0.000 0.620 60 A CB -0.839 18.198 19.000 0.060 0.000 0.819 60 A HN 0.452 8.602 8.150 -0.000 0.000 0.442 61 F N 1.300 121.243 119.950 -0.010 0.000 2.051 61 F HA -0.177 4.335 4.527 -0.025 0.000 0.296 61 F C 2.604 178.392 175.800 -0.020 0.000 1.122 61 F CA 2.448 60.438 58.000 -0.015 0.000 1.201 61 F CB -0.674 38.313 39.000 -0.021 0.000 0.978 61 F HN 0.214 8.514 8.300 -0.000 0.000 0.472 62 T N 0.443 115.151 114.554 0.256 0.000 2.684 62 T HA -0.264 4.071 4.350 -0.025 0.000 0.267 62 T C 1.984 176.691 174.700 0.012 0.000 1.036 62 T CA 1.805 63.984 62.100 0.132 0.000 1.148 62 T CB -0.395 68.538 68.868 0.108 0.000 0.863 62 T HN 0.218 8.458 8.240 -0.000 0.000 0.436 63 K N 1.015 121.421 120.400 0.011 0.000 2.020 63 K HA -0.239 4.066 4.320 -0.025 0.000 0.212 63 K C 2.358 178.927 176.600 -0.050 0.000 1.050 63 K CA 1.845 58.124 56.287 -0.013 0.000 0.929 63 K CB -0.137 32.362 32.500 -0.002 0.000 0.714 63 K HN 0.072 8.322 8.250 -0.000 0.000 0.443 64 K N 0.887 121.236 120.400 -0.085 0.000 2.032 64 K HA -0.163 4.142 4.320 -0.025 0.000 0.209 64 K C 2.115 178.623 176.600 -0.153 0.000 1.048 64 K CA 2.005 58.217 56.287 -0.125 0.000 0.927 64 K CB -0.301 32.093 32.500 -0.176 0.000 0.712 64 K HN 0.239 8.489 8.250 -0.000 0.000 0.441 65 M N 0.165 119.635 119.600 -0.216 0.000 2.080 65 M HA -0.160 4.305 4.480 -0.025 0.000 0.260 65 M C 1.875 178.117 176.300 -0.097 0.000 1.068 65 M CA 2.094 57.278 55.300 -0.193 0.000 1.109 65 M CB -0.038 32.424 32.600 -0.230 0.000 1.342 65 M HN 0.178 8.468 8.290 -0.000 0.000 0.405 66 V N -2.852 117.021 119.914 -0.067 0.000 2.591 66 V HA -0.096 4.009 4.120 -0.025 0.000 0.249 66 V C 1.621 177.694 176.094 -0.035 0.000 1.053 66 V CA 1.563 63.838 62.300 -0.042 0.000 1.068 66 V CB -1.118 30.686 31.823 -0.031 0.000 0.689 66 V HN 0.476 8.666 8.190 -0.000 0.000 0.462 67 E N 1.404 121.581 120.200 -0.039 0.000 2.152 67 E HA -0.133 4.202 4.350 -0.025 0.000 0.192 67 E C 1.741 178.322 176.600 -0.031 0.000 0.983 67 E CA 1.587 57.969 56.400 -0.029 0.000 0.818 67 E CB -0.285 29.398 29.700 -0.028 0.000 0.758 67 E HN 0.785 9.145 8.360 -0.000 0.000 0.467 68 N N 0.479 119.152 118.700 -0.044 0.000 2.398 68 N HA 0.077 4.802 4.740 -0.025 0.000 0.188 68 N C 0.015 175.506 175.510 -0.033 0.000 1.122 68 N CA -0.248 52.778 53.050 -0.041 0.000 0.866 68 N CB 0.449 38.902 38.487 -0.056 0.000 0.970 68 N HN -0.003 8.377 8.380 -0.000 0.000 0.462 69 A N 0.995 123.796 122.820 -0.030 0.000 2.371 69 A HA 0.174 4.479 4.320 -0.025 0.000 0.257 69 A C 0.893 178.470 177.584 -0.011 0.000 1.089 69 A CA -0.248 51.778 52.037 -0.020 0.000 0.794 69 A CB 0.647 19.638 19.000 -0.016 0.000 1.029 69 A HN 0.161 8.311 8.150 -0.000 0.000 0.488 70 K N 0.447 120.843 120.400 -0.007 0.000 2.211 70 K HA 0.047 4.352 4.320 -0.025 0.000 0.201 70 K C -0.200 176.401 176.600 0.001 0.000 1.052 70 K CA 0.968 57.253 56.287 -0.003 0.000 0.973 70 K CB 0.095 32.594 32.500 -0.003 0.000 0.766 70 K HN 0.602 8.852 8.250 -0.000 0.000 0.466 71 K N 1.282 121.684 120.400 0.003 0.000 2.507 71 K HA 0.359 4.664 4.320 -0.025 0.000 0.252 71 K C -1.111 175.496 176.600 0.012 0.000 0.943 71 K CA -0.487 55.805 56.287 0.007 0.000 0.808 71 K CB 2.227 34.731 32.500 0.007 0.000 1.142 71 K HN -0.139 8.111 8.250 -0.000 0.000 0.426 72 I N 2.722 123.297 120.570 0.008 0.000 2.412 72 I HA 0.344 4.498 4.170 -0.025 0.000 0.296 72 I C -0.089 176.031 176.117 0.005 0.000 0.987 72 I CA -0.473 60.828 61.300 0.002 0.000 1.180 72 I CB 1.641 39.627 38.000 -0.023 0.000 1.340 72 I HN 0.661 8.871 8.210 -0.000 0.000 0.455 73 E N 4.328 124.542 120.200 0.023 0.000 2.317 73 E HA 0.583 4.918 4.350 -0.025 0.000 0.270 73 E C -1.138 175.463 176.600 0.003 0.000 0.885 73 E CA -0.787 55.624 56.400 0.019 0.000 0.760 73 E CB 3.304 33.011 29.700 0.010 0.000 1.227 73 E HN 0.420 8.780 8.360 -0.000 0.000 0.434 74 V N -0.930 118.928 119.914 -0.094 0.000 2.667 74 V HA 0.645 4.750 4.120 -0.025 0.000 0.308 74 V C -0.481 175.525 176.094 -0.146 0.000 1.048 74 V CA -0.646 61.495 62.300 -0.265 0.000 0.928 74 V CB 1.788 33.188 31.823 -0.704 0.000 1.004 74 V HN 0.812 9.002 8.190 -0.000 0.000 0.444 75 E N 2.719 122.857 120.200 -0.104 0.000 2.316 75 E HA 0.464 4.799 4.350 -0.025 0.000 0.254 75 E C -1.616 174.979 176.600 -0.008 0.000 0.902 75 E CA -0.602 55.833 56.400 0.058 0.000 0.801 75 E CB 1.193 31.130 29.700 0.396 0.000 1.270 75 E HN 0.673 9.033 8.360 -0.000 0.000 0.414 76 F N 2.024 121.996 119.950 0.038 0.000 2.410 76 F HA 0.178 4.690 4.527 -0.025 0.000 0.334 76 F C 1.307 177.149 175.800 0.070 0.000 1.134 76 F CA 0.116 58.128 58.000 0.020 0.000 1.227 76 F CB 0.584 39.593 39.000 0.014 0.000 1.194 76 F HN 0.472 8.772 8.300 -0.000 0.000 0.571 77 D N 0.564 121.098 120.400 0.222 0.000 2.507 77 D HA 0.226 4.851 4.640 -0.025 0.000 0.280 77 D C 0.760 177.159 176.300 0.164 0.000 1.219 77 D CA -0.232 53.881 54.000 0.189 0.000 1.085 77 D CB 0.935 41.800 40.800 0.109 0.000 1.134 77 D HN 0.412 8.782 8.370 -0.000 0.000 0.583 78 K N -0.561 119.911 120.400 0.119 0.000 2.314 78 K HA 0.209 4.514 4.320 -0.025 0.000 0.198 78 K C 1.228 177.866 176.600 0.064 0.000 1.045 78 K CA 0.141 56.480 56.287 0.088 0.000 0.988 78 K CB 0.200 32.740 32.500 0.067 0.000 0.783 78 K HN 0.292 8.542 8.250 -0.000 0.000 0.484 79 G N 0.987 109.826 108.800 0.064 0.000 2.624 79 G HA2 0.013 3.958 3.960 -0.025 0.000 0.217 79 G HA3 0.013 3.958 3.960 -0.025 0.000 0.217 79 G C -0.569 174.357 174.900 0.044 0.000 1.506 79 G CA -0.534 44.588 45.100 0.036 0.000 1.072 79 G HN 0.107 8.397 8.290 -0.000 0.000 0.568 80 Q N -0.504 119.317 119.800 0.035 0.000 2.361 80 Q HA 0.193 4.518 4.340 -0.025 0.000 0.276 80 Q C 0.750 176.822 176.000 0.120 0.000 1.022 80 Q CA 0.248 56.087 55.803 0.060 0.000 0.898 80 Q CB 1.206 29.986 28.738 0.070 0.000 1.246 80 Q HN 0.422 8.693 8.270 -0.000 0.000 0.410 81 R N 0.340 120.888 120.500 0.080 0.000 2.362 81 R HA 0.065 4.390 4.340 -0.025 0.000 0.227 81 R C 0.164 176.551 176.300 0.145 0.000 0.905 81 R CA 0.409 56.586 56.100 0.129 0.000 1.067 81 R CB 0.586 30.813 30.300 -0.121 0.000 1.078 81 R HN 0.706 8.976 8.270 -0.000 0.000 0.516 82 T N -1.450 113.160 114.554 0.094 0.000 2.916 82 T HA 0.261 4.596 4.350 -0.025 0.000 0.305 82 T C -0.829 173.923 174.700 0.088 0.000 1.119 82 T CA -1.206 60.926 62.100 0.054 0.000 1.008 82 T CB 2.398 71.271 68.868 0.009 0.000 1.129 82 T HN -0.003 8.237 8.240 -0.000 0.000 0.480 83 D N 1.067 121.494 120.400 0.045 0.000 2.506 83 D HA 0.231 4.856 4.640 -0.025 0.000 0.272 83 D C 1.274 177.588 176.300 0.024 0.000 1.214 83 D CA -0.991 53.033 54.000 0.039 0.000 1.067 83 D CB 0.750 41.504 40.800 -0.076 0.000 1.117 83 D HN 0.777 9.147 8.370 -0.000 0.000 0.578 84 K N -1.088 119.288 120.400 -0.039 0.000 2.515 84 K HA -0.137 4.168 4.320 -0.025 0.000 0.196 84 K C 0.673 177.086 176.600 -0.312 0.000 1.038 84 K CA 0.962 57.136 56.287 -0.190 0.000 0.967 84 K CB -0.479 31.850 32.500 -0.285 0.000 0.780 84 K HN 0.370 8.620 8.250 -0.000 0.000 0.483 85 Y N 0.370 120.655 120.300 -0.025 0.000 2.458 85 Y HA 0.250 4.785 4.550 -0.024 0.000 0.256 85 Y C 1.455 177.334 175.900 -0.035 0.000 1.159 85 Y CA 0.184 58.267 58.100 -0.028 0.000 1.261 85 Y CB 1.048 39.487 38.460 -0.035 0.000 1.119 85 Y HN 0.347 8.627 8.280 -0.000 0.000 0.524 86 G N 0.751 109.590 108.800 0.064 0.000 2.157 86 G HA2 -0.275 3.670 3.960 -0.025 0.000 0.248 86 G HA3 -0.275 3.670 3.960 -0.025 0.000 0.248 86 G C 0.227 175.110 174.900 -0.028 0.000 0.979 86 G CA -0.468 44.641 45.100 0.015 0.000 0.650 86 G HN 0.302 8.592 8.290 -0.000 0.000 0.529 87 R N 0.648 121.137 120.500 -0.019 0.000 2.340 87 R HA 0.496 4.820 4.340 -0.025 0.000 0.300 87 R C 1.053 177.253 176.300 -0.166 0.000 1.069 87 R CA 0.094 56.129 56.100 -0.108 0.000 0.984 87 R CB 0.952 31.219 30.300 -0.054 0.000 1.003 87 R HN 0.277 8.547 8.270 -0.000 0.000 0.459 88 G N 3.021 111.574 108.800 -0.412 0.000 2.441 88 G HA2 0.241 4.186 3.960 -0.025 0.000 0.243 88 G HA3 0.241 4.186 3.960 -0.025 0.000 0.243 88 G C -0.229 174.617 174.900 -0.091 0.000 1.281 88 G CA -0.584 44.311 45.100 -0.341 0.000 0.854 88 G HN 0.394 8.684 8.290 -0.000 0.000 0.560 89 L N 1.877 123.152 121.223 0.086 0.000 2.276 89 L HA 0.662 4.987 4.340 -0.025 0.000 0.286 89 L C 0.452 177.300 176.870 -0.036 0.000 1.024 89 L CA -0.360 54.501 54.840 0.035 0.000 0.826 89 L CB 1.121 43.218 42.059 0.063 0.000 1.211 89 L HN 0.710 8.940 8.230 -0.000 0.000 0.422 90 A N 2.583 125.309 122.820 -0.156 0.000 2.588 90 A HA 0.754 5.059 4.320 -0.025 0.000 0.290 90 A C -1.963 175.407 177.584 -0.355 0.000 1.136 90 A CA -0.519 51.300 52.037 -0.362 0.000 0.681 90 A CB 1.068 19.731 19.000 -0.562 0.000 1.282 90 A HN 0.400 8.550 8.150 -0.000 0.000 0.421 91 Y N 0.633 120.883 120.300 -0.083 0.000 2.326 91 Y HA 0.552 5.087 4.550 -0.026 0.000 0.337 91 Y C 0.262 176.042 175.900 -0.200 0.000 1.023 91 Y CA -0.752 57.283 58.100 -0.107 0.000 1.143 91 Y CB 1.038 39.513 38.460 0.024 0.000 1.183 91 Y HN 0.328 8.608 8.280 -0.000 0.000 0.485 92 I N 4.398 124.878 120.570 -0.150 0.000 2.412 92 I HA 0.252 4.407 4.170 -0.025 0.000 0.296 92 I C -0.849 175.114 176.117 -0.257 0.000 0.987 92 I CA -1.490 59.712 61.300 -0.163 0.000 1.180 92 I CB 0.909 38.811 38.000 -0.162 0.000 1.340 92 I HN 0.516 8.726 8.210 -0.000 0.000 0.455 93 Y N 3.511 123.779 120.300 -0.053 0.000 2.364 93 Y HA 0.643 5.179 4.550 -0.024 0.000 0.340 93 Y C 0.322 176.198 175.900 -0.040 0.000 0.975 93 Y CA -0.937 57.143 58.100 -0.033 0.000 1.089 93 Y CB 2.035 40.477 38.460 -0.030 0.000 1.192 93 Y HN 0.620 8.900 8.280 -0.000 0.000 0.454 94 A N 2.517 125.396 122.820 0.098 0.000 2.285 94 A HA 0.536 4.841 4.320 -0.025 0.000 0.310 94 A C -0.468 177.148 177.584 0.053 0.000 1.266 94 A CA -0.699 51.364 52.037 0.044 0.000 0.832 94 A CB 0.045 19.044 19.000 -0.002 0.000 1.163 94 A HN 0.894 9.044 8.150 -0.000 0.000 0.499 95 D N 2.052 122.478 120.400 0.044 0.000 2.689 95 D HA -0.212 4.412 4.640 -0.025 0.000 0.237 95 D C 1.230 177.559 176.300 0.048 0.000 1.148 95 D CA 2.577 56.596 54.000 0.031 0.000 0.656 95 D CB -1.223 39.585 40.800 0.013 0.000 1.050 95 D HN 1.870 10.239 8.370 -0.000 0.000 0.426 96 G N -0.735 108.113 108.800 0.080 0.000 2.234 96 G HA2 -0.368 3.577 3.960 -0.025 0.000 0.260 96 G HA3 -0.368 3.577 3.960 -0.025 0.000 0.260 96 G C 0.372 175.390 174.900 0.196 0.000 0.987 96 G CA 0.628 45.782 45.100 0.091 0.000 0.625 96 G HN 0.461 8.751 8.290 -0.000 0.000 0.532 97 K N 0.649 121.147 120.400 0.165 0.000 2.234 97 K HA 0.477 4.782 4.320 -0.025 0.000 0.277 97 K C 0.392 177.029 176.600 0.062 0.000 1.038 97 K CA -0.669 55.693 56.287 0.124 0.000 0.888 97 K CB 1.075 33.611 32.500 0.061 0.000 1.091 97 K HN 0.265 8.515 8.250 -0.000 0.000 0.467 98 M N 4.765 124.318 119.600 -0.078 0.000 2.307 98 M HA -0.033 4.432 4.480 -0.025 0.000 0.346 98 M C 0.771 176.952 176.300 -0.197 0.000 1.552 98 M CA -0.028 54.987 55.300 -0.475 0.000 1.116 98 M CB 0.770 33.009 32.600 -0.602 0.000 1.889 98 M HN 0.460 8.750 8.290 -0.000 0.000 0.460 99 V N 4.956 124.770 119.914 -0.165 0.000 2.407 99 V HA -0.295 3.810 4.120 -0.025 0.000 0.248 99 V C 1.624 177.711 176.094 -0.011 0.000 1.055 99 V CA 2.127 64.412 62.300 -0.024 0.000 1.049 99 V CB -1.069 30.744 31.823 -0.017 0.000 0.662 99 V HN 0.831 9.021 8.190 -0.000 0.000 0.455 100 N N 0.306 118.970 118.700 -0.060 0.000 2.069 100 N HA -0.191 4.534 4.740 -0.025 0.000 0.191 100 N C 1.927 177.418 175.510 -0.031 0.000 1.031 100 N CA 1.485 54.526 53.050 -0.016 0.000 0.852 100 N CB -0.383 38.142 38.487 0.062 0.000 1.018 100 N HN 0.473 8.853 8.380 -0.000 0.000 0.423 101 E N 0.905 121.072 120.200 -0.055 0.000 2.072 101 E HA -0.067 4.268 4.350 -0.025 0.000 0.191 101 E C 1.803 178.365 176.600 -0.063 0.000 0.985 101 E CA 1.000 57.356 56.400 -0.073 0.000 0.801 101 E CB -0.180 29.480 29.700 -0.066 0.000 0.750 101 E HN 0.308 8.668 8.360 -0.000 0.000 0.452 102 A N 1.489 124.306 122.820 -0.005 0.000 1.908 102 A HA -0.173 4.131 4.320 -0.025 0.000 0.218 102 A C 2.484 179.986 177.584 -0.137 0.000 1.181 102 A CA 1.439 53.510 52.037 0.056 0.000 0.627 102 A CB -0.812 18.353 19.000 0.275 0.000 0.818 102 A HN 0.313 8.463 8.150 -0.000 0.000 0.445 103 L N -0.702 120.406 121.223 -0.191 0.000 2.012 103 L HA -0.187 4.137 4.340 -0.025 0.000 0.210 103 L C 2.581 179.271 176.870 -0.301 0.000 1.073 103 L CA 1.301 55.894 54.840 -0.411 0.000 0.748 103 L CB -0.571 41.358 42.059 -0.218 0.000 0.891 103 L HN 0.272 8.502 8.230 -0.000 0.000 0.431 104 V N -0.341 119.477 119.914 -0.160 0.000 2.261 104 V HA -0.274 3.831 4.120 -0.025 0.000 0.246 104 V C 2.640 178.692 176.094 -0.070 0.000 1.047 104 V CA 1.831 64.079 62.300 -0.085 0.000 1.015 104 V CB -0.583 31.206 31.823 -0.058 0.000 0.642 104 V HN 0.400 8.590 8.190 -0.000 0.000 0.446 105 R N 0.433 120.874 120.500 -0.098 0.000 2.127 105 R HA -0.145 4.180 4.340 -0.025 0.000 0.238 105 R C 2.065 178.321 176.300 -0.074 0.000 1.134 105 R CA 1.508 57.562 56.100 -0.077 0.000 0.975 105 R CB -0.492 29.768 30.300 -0.067 0.000 0.865 105 R HN 0.452 8.722 8.270 -0.000 0.000 0.447 106 Q N -0.668 119.037 119.800 -0.159 0.000 2.444 106 Q HA 0.170 4.495 4.340 -0.025 0.000 0.206 106 Q C 0.556 176.445 176.000 -0.185 0.000 0.948 106 Q CA 0.828 56.517 55.803 -0.190 0.000 0.946 106 Q CB 0.461 28.959 28.738 -0.399 0.000 1.027 106 Q HN 0.596 8.866 8.270 -0.000 0.000 0.513 107 G N 1.241 109.971 108.800 -0.117 0.000 2.176 107 G HA2 -0.253 3.692 3.960 -0.025 0.000 0.252 107 G HA3 -0.253 3.692 3.960 -0.025 0.000 0.252 107 G C 0.418 175.080 174.900 -0.397 0.000 1.024 107 G CA 0.330 45.355 45.100 -0.125 0.000 0.755 107 G HN 0.411 8.701 8.290 -0.000 0.000 0.507 108 L N -0.548 120.451 121.223 -0.372 0.000 2.818 108 L HA 0.662 4.987 4.340 -0.025 0.000 0.243 108 L C 0.961 177.650 176.870 -0.302 0.000 1.185 108 L CA 0.517 55.126 54.840 -0.386 0.000 0.988 108 L CB 0.129 41.944 42.059 -0.407 0.000 1.292 108 L HN 0.692 8.922 8.230 -0.000 0.000 0.519 109 A N -0.235 122.421 122.820 -0.273 0.000 2.590 109 A HA 0.599 4.903 4.320 -0.025 0.000 0.294 109 A C -1.348 176.164 177.584 -0.120 0.000 1.046 109 A CA -0.736 51.188 52.037 -0.189 0.000 0.684 109 A CB 1.425 20.343 19.000 -0.137 0.000 1.279 109 A HN 0.009 8.159 8.150 -0.000 0.000 0.415 110 K N 0.239 120.589 120.400 -0.084 0.000 2.208 110 K HA 0.588 4.893 4.320 -0.025 0.000 0.247 110 K C -0.655 175.951 176.600 0.011 0.000 0.953 110 K CA -0.790 55.512 56.287 0.025 0.000 0.837 110 K CB 2.450 34.951 32.500 0.002 0.000 1.131 110 K HN 0.653 8.903 8.250 -0.000 0.000 0.431 111 V N 2.647 122.579 119.914 0.031 0.000 2.427 111 V HA 0.305 4.409 4.120 -0.025 0.000 0.268 111 V C -0.023 176.047 176.094 -0.041 0.000 1.046 111 V CA -0.084 62.218 62.300 0.003 0.000 0.970 111 V CB 0.143 31.970 31.823 0.006 0.000 1.001 111 V HN 0.866 9.056 8.190 -0.000 0.000 0.476 112 A N 6.377 129.184 122.820 -0.021 0.000 2.310 112 A HA 0.540 4.845 4.320 -0.025 0.000 0.260 112 A C -0.364 177.210 177.584 -0.016 0.000 1.112 112 A CA -0.304 51.715 52.037 -0.029 0.000 0.804 112 A CB 0.071 19.096 19.000 0.040 0.000 1.081 112 A HN 0.864 9.014 8.150 -0.000 0.000 0.499 113 Y N -0.655 119.688 120.300 0.071 0.000 2.457 113 Y HA 0.252 4.787 4.550 -0.025 0.000 0.341 113 Y C 0.923 176.888 175.900 0.109 0.000 1.240 113 Y CA 0.374 58.524 58.100 0.084 0.000 1.437 113 Y CB 0.379 38.890 38.460 0.085 0.000 1.328 113 Y HN 0.331 8.611 8.280 -0.000 0.000 0.588 114 V N 3.406 123.494 119.914 0.290 0.000 2.655 114 V HA -0.144 3.961 4.120 -0.025 0.000 0.300 114 V C -0.606 175.634 176.094 0.245 0.000 1.044 114 V CA -0.200 62.230 62.300 0.216 0.000 1.095 114 V CB -0.068 31.848 31.823 0.156 0.000 0.952 114 V HN 0.572 8.762 8.190 -0.000 0.000 0.485 115 Y N 4.995 125.344 120.300 0.082 0.000 2.478 115 Y HA 0.468 5.003 4.550 -0.025 0.000 0.329 115 Y C 0.472 176.398 175.900 0.042 0.000 0.967 115 Y CA -1.654 56.481 58.100 0.058 0.000 1.255 115 Y CB 0.288 38.778 38.460 0.050 0.000 1.103 115 Y HN 0.717 8.997 8.280 -0.000 0.000 0.497 116 K N 4.785 124.992 120.400 -0.322 0.000 4.007 116 K HA -0.147 4.157 4.320 -0.025 0.000 0.279 116 K C 0.528 177.071 176.600 -0.096 0.000 0.919 116 K CA 1.041 57.166 56.287 -0.269 0.000 0.800 116 K CB -1.477 30.760 32.500 -0.439 0.000 1.572 116 K HN 1.128 9.378 8.250 -0.000 0.000 0.443 117 A N -0.478 122.325 122.820 -0.028 0.000 3.396 117 A HA -0.273 4.032 4.320 -0.025 0.000 0.267 117 A C 0.222 177.835 177.584 0.049 0.000 1.139 117 A CA 1.119 53.164 52.037 0.013 0.000 1.115 117 A CB -1.227 17.774 19.000 0.001 0.000 1.133 117 A HN 0.546 8.696 8.150 -0.000 0.000 0.920 118 N N 1.288 120.031 118.700 0.071 0.000 3.124 118 N HA 0.258 4.983 4.740 -0.025 0.000 0.284 118 N C 0.471 176.061 175.510 0.134 0.000 1.209 118 N CA 0.641 53.751 53.050 0.100 0.000 1.149 118 N CB -0.023 38.528 38.487 0.107 0.000 1.434 118 N HN 0.838 9.218 8.380 -0.000 0.000 0.529 119 N N -1.480 117.298 118.700 0.131 0.000 2.232 119 N HA 0.024 4.749 4.740 -0.025 0.000 0.240 119 N C 0.748 176.332 175.510 0.122 0.000 1.307 119 N CA -0.283 52.854 53.050 0.146 0.000 0.859 119 N CB -0.181 38.372 38.487 0.110 0.000 1.260 119 N HN -0.148 8.232 8.380 -0.000 0.000 0.501 120 T N 0.127 114.731 114.554 0.084 0.000 2.685 120 T HA -0.161 4.174 4.350 -0.025 0.000 0.268 120 T C 0.551 175.182 174.700 -0.115 0.000 1.034 120 T CA 1.552 63.607 62.100 -0.075 0.000 1.149 120 T CB -0.307 68.423 68.868 -0.230 0.000 0.860 120 T HN 0.433 8.673 8.240 -0.000 0.000 0.449 121 H N 0.269 119.385 119.070 0.078 0.000 2.505 121 H HA 0.306 4.847 4.556 -0.025 0.000 0.289 121 H C 1.883 177.265 175.328 0.091 0.000 1.052 121 H CA -0.143 55.894 56.048 -0.019 0.000 1.156 121 H CB -0.051 29.508 29.762 -0.339 0.000 1.507 121 H HN 0.561 8.841 8.280 -0.000 0.000 0.548 122 E N 0.983 121.305 120.200 0.204 0.000 2.058 122 E HA -0.219 4.115 4.350 -0.025 0.000 0.194 122 E C 1.367 178.034 176.600 0.112 0.000 0.997 122 E CA 1.018 57.509 56.400 0.152 0.000 0.801 122 E CB 0.485 30.258 29.700 0.121 0.000 0.746 122 E HN 0.167 8.527 8.360 -0.000 0.000 0.450 123 Q N -0.121 119.746 119.800 0.112 0.000 2.061 123 Q HA -0.201 4.123 4.340 -0.025 0.000 0.204 123 Q C 1.980 178.040 176.000 0.100 0.000 0.984 123 Q CA 2.053 57.908 55.803 0.087 0.000 0.846 123 Q CB -0.718 28.070 28.738 0.083 0.000 0.902 123 Q HN 0.459 8.729 8.270 -0.000 0.000 0.421 124 H N -0.568 118.520 119.070 0.031 0.000 2.290 124 H HA -0.123 4.419 4.556 -0.024 0.000 0.298 124 H C 1.480 176.801 175.328 -0.012 0.000 1.087 124 H CA 1.709 57.757 56.048 -0.001 0.000 1.291 124 H CB -0.282 29.465 29.762 -0.025 0.000 1.369 124 H HN 0.171 8.451 8.280 -0.000 0.000 0.492 125 L N 0.298 121.493 121.223 -0.046 0.000 2.083 125 L HA -0.122 4.203 4.340 -0.025 0.000 0.209 125 L C 2.589 179.407 176.870 -0.087 0.000 1.083 125 L CA 1.346 56.124 54.840 -0.103 0.000 0.752 125 L CB -0.602 41.467 42.059 0.016 0.000 0.899 125 L HN 0.218 8.448 8.230 -0.000 0.000 0.433 126 R N 0.077 120.552 120.500 -0.042 0.000 2.081 126 R HA -0.137 4.188 4.340 -0.025 0.000 0.235 126 R C 2.193 178.443 176.300 -0.083 0.000 1.131 126 R CA 1.220 57.291 56.100 -0.048 0.000 0.960 126 R CB -0.537 29.750 30.300 -0.023 0.000 0.856 126 R HN 0.429 8.699 8.270 -0.000 0.000 0.436 127 K N 0.142 120.490 120.400 -0.087 0.000 2.057 127 K HA -0.041 4.264 4.320 -0.025 0.000 0.207 127 K C 2.263 178.783 176.600 -0.132 0.000 1.049 127 K CA 1.634 57.863 56.287 -0.097 0.000 0.931 127 K CB -0.108 32.352 32.500 -0.067 0.000 0.714 127 K HN 0.022 8.272 8.250 -0.000 0.000 0.440 128 S N 1.071 116.662 115.700 -0.181 0.000 2.382 128 S HA -0.179 4.276 4.470 -0.025 0.000 0.228 128 S C 1.914 176.442 174.600 -0.121 0.000 1.027 128 S CA 1.163 59.261 58.200 -0.169 0.000 0.991 128 S CB -0.117 62.948 63.200 -0.226 0.000 0.823 128 S HN 0.355 8.665 8.310 -0.000 0.000 0.469 129 E N 1.094 121.230 120.200 -0.106 0.000 2.106 129 E HA -0.108 4.227 4.350 -0.025 0.000 0.192 129 E C 2.136 178.593 176.600 -0.238 0.000 0.984 129 E CA 0.867 57.218 56.400 -0.082 0.000 0.806 129 E CB -0.192 29.491 29.700 -0.027 0.000 0.750 129 E HN 0.478 8.838 8.360 -0.000 0.000 0.458 130 A N 0.879 123.567 122.820 -0.220 0.000 1.877 130 A HA -0.252 4.053 4.320 -0.025 0.000 0.216 130 A C 2.132 179.566 177.584 -0.250 0.000 1.186 130 A CA 1.774 53.655 52.037 -0.260 0.000 0.620 130 A CB -0.624 18.271 19.000 -0.174 0.000 0.822 130 A HN 0.267 8.417 8.150 -0.000 0.000 0.443 131 Q N -0.070 119.625 119.800 -0.175 0.000 2.050 131 Q HA -0.045 4.280 4.340 -0.025 0.000 0.202 131 Q C 2.069 177.985 176.000 -0.140 0.000 0.980 131 Q CA 2.269 57.991 55.803 -0.135 0.000 0.840 131 Q CB -0.709 27.972 28.738 -0.095 0.000 0.898 131 Q HN 0.551 8.821 8.270 -0.000 0.000 0.424 132 A N 1.115 123.855 122.820 -0.133 0.000 1.940 132 A HA -0.249 4.055 4.320 -0.025 0.000 0.219 132 A C 1.950 179.445 177.584 -0.149 0.000 1.176 132 A CA 2.113 54.119 52.037 -0.051 0.000 0.631 132 A CB -0.701 18.362 19.000 0.106 0.000 0.814 132 A HN 0.594 8.744 8.150 -0.000 0.000 0.446 133 K N -0.357 119.696 120.400 -0.579 0.000 2.167 133 K HA -0.015 4.290 4.320 -0.025 0.000 0.203 133 K C 1.746 178.172 176.600 -0.289 0.000 1.052 133 K CA 1.290 57.141 56.287 -0.727 0.000 0.956 133 K CB -0.208 31.508 32.500 -1.306 0.000 0.735 133 K HN 0.325 8.575 8.250 -0.000 0.000 0.451 134 K N 1.235 121.495 120.400 -0.234 0.000 2.097 134 K HA -0.110 4.195 4.320 -0.025 0.000 0.206 134 K C 1.552 178.105 176.600 -0.077 0.000 1.049 134 K CA 1.775 57.981 56.287 -0.135 0.000 0.933 134 K CB 0.015 32.446 32.500 -0.114 0.000 0.717 134 K HN 0.339 8.589 8.250 -0.000 0.000 0.442 135 E N 0.712 120.874 120.200 -0.063 0.000 2.502 135 E HA -0.030 4.305 4.350 -0.025 0.000 0.194 135 E C -0.462 176.147 176.600 0.014 0.000 1.062 135 E CA -0.010 56.378 56.400 -0.020 0.000 0.867 135 E CB 0.195 29.887 29.700 -0.014 0.000 0.888 135 E HN 0.008 8.368 8.360 -0.000 0.000 0.510 136 K N 0.592 121.011 120.400 0.031 0.000 3.156 136 K HA -0.190 4.115 4.320 -0.025 0.000 0.266 136 K C -0.780 175.881 176.600 0.103 0.000 0.966 136 K CA 0.436 56.780 56.287 0.094 0.000 0.719 136 K CB -1.731 30.804 32.500 0.059 0.000 1.333 136 K HN 0.213 8.463 8.250 -0.000 0.000 0.468 137 L N 0.797 122.102 121.223 0.136 0.000 2.331 137 L HA 0.170 4.495 4.340 -0.025 0.000 0.278 137 L C 1.475 178.297 176.870 -0.080 0.000 1.106 137 L CA -0.399 54.471 54.840 0.049 0.000 0.824 137 L CB 0.705 42.791 42.059 0.046 0.000 1.142 137 L HN 0.444 8.674 8.230 -0.000 0.000 0.443 138 N N 2.418 120.999 118.700 -0.197 0.000 1.742 138 N HA -0.384 4.341 4.740 -0.025 0.000 0.145 138 N C 1.295 176.304 175.510 -0.835 0.000 0.356 138 N CA 2.632 55.339 53.050 -0.572 0.000 1.291 138 N CB -0.679 37.356 38.487 -0.753 0.000 1.350 138 N HN 0.589 8.969 8.380 -0.000 0.000 0.415 139 I N 0.022 119.938 120.570 -1.090 0.000 2.248 139 I HA -0.216 3.939 4.170 -0.025 0.000 0.248 139 I C 1.418 177.199 176.117 -0.559 0.000 1.107 139 I CA 1.515 62.272 61.300 -0.905 0.000 1.373 139 I CB -0.397 36.930 38.000 -1.121 0.000 1.055 139 I HN 0.381 8.591 8.210 -0.000 0.000 0.418 140 W N 1.122 122.318 121.300 -0.174 0.000 3.433 140 W HA 0.183 4.830 4.660 -0.022 0.000 0.376 140 W C 1.128 177.613 176.519 -0.058 0.000 1.160 140 W CA -0.661 56.627 57.345 -0.096 0.000 1.832 140 W CB -0.459 28.941 29.460 -0.099 0.000 1.011 140 W HN -0.123 8.057 8.180 -0.000 0.000 0.766 141 S N 0.000 115.764 115.700 0.106 0.000 2.498 141 S HA 0.000 4.455 4.470 -0.025 0.000 0.327 141 S CA 0.000 58.259 58.200 0.099 0.000 1.107 141 S CB 0.000 63.260 63.200 0.101 0.000 0.593 141 S HN 0.000 8.310 8.310 -0.000 0.000 0.517