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 1tq1_1_A DATA FIRST_RESID 11 DATA SEQUENCE AEESRVPSSV SVTVAHDLLL AGHRYLDVRT PEEFSQGHAC GAINVPYMNR DATA SEQUENCE GASGMSKNTD FLEQVSSHFG QSDNIIVGCQ SGGRSIKATT DLLHAGFTGV DATA SEQUENCE KDIVGGYSAW AKNGLPTKA 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 11 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 11 A C 0.000 177.583 177.584 -0.001 0.000 1.274 11 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 11 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 12 E N 0.462 120.662 120.200 0.000 0.000 2.202 12 E HA 0.252 4.601 4.350 -0.002 0.000 0.272 12 E C -0.805 175.790 176.600 -0.008 0.000 0.951 12 E CA -0.132 56.267 56.400 -0.000 0.000 0.813 12 E CB 1.566 31.271 29.700 0.010 0.000 1.151 12 E HN 0.170 8.531 8.360 0.002 0.000 0.398 13 E N 1.400 121.590 120.200 -0.017 0.000 3.085 13 E HA 0.227 4.561 4.350 -0.026 0.000 0.179 13 E C -0.405 176.167 176.600 -0.048 0.000 0.951 13 E CA 0.098 56.481 56.400 -0.029 0.000 1.326 13 E CB 0.768 30.450 29.700 -0.030 0.000 1.043 13 E HN 0.292 8.642 8.360 -0.016 0.000 0.457 14 S N -0.190 115.483 115.700 -0.046 0.000 2.603 14 S HA -0.117 4.289 4.470 -0.106 0.000 0.220 14 S C -0.599 173.942 174.600 -0.099 0.000 0.967 14 S CA 1.584 59.735 58.200 -0.082 0.000 0.920 14 S CB 0.328 63.492 63.200 -0.059 0.000 0.773 14 S HN 0.221 8.515 8.310 -0.027 0.000 0.529 15 R N -0.416 120.044 120.500 -0.067 0.000 2.545 15 R HA 0.171 4.541 4.340 -0.089 -0.084 0.289 15 R C -2.037 174.236 176.300 -0.045 0.000 1.327 15 R CA -0.612 55.450 56.100 -0.063 0.000 1.040 15 R CB 2.040 32.315 30.300 -0.042 0.000 1.176 15 R HN -0.492 7.657 8.270 -0.049 0.091 0.518 16 V N 3.646 123.530 119.914 -0.051 0.000 2.555 16 V HA 0.187 4.294 4.120 -0.022 0.000 0.283 16 V C -2.658 173.422 176.094 -0.024 0.000 1.020 16 V CA -3.226 59.055 62.300 -0.033 0.000 0.883 16 V CB 2.838 34.639 31.823 -0.037 0.000 1.030 16 V HN 0.125 8.435 8.190 -0.069 -0.161 0.448 17 P HA 0.604 5.200 4.420 0.019 -0.164 0.293 17 P C -1.133 176.169 177.300 0.005 0.000 1.313 17 P CA -1.562 61.543 63.100 0.008 0.000 0.787 17 P CB 0.655 32.364 31.700 0.014 0.000 0.910 18 S N 5.481 121.186 115.700 0.009 0.000 2.569 18 S HA 0.293 4.767 4.470 0.006 0.000 0.280 18 S C -1.333 173.275 174.600 0.014 0.000 1.111 18 S CA -1.354 56.851 58.200 0.008 0.000 0.887 18 S CB 3.343 66.546 63.200 0.005 0.000 1.095 18 S HN -0.103 8.216 8.310 0.015 0.000 0.476 19 S N 3.228 118.937 115.700 0.014 0.000 2.503 19 S HA 0.910 5.582 4.470 0.020 -0.190 0.301 19 S C -0.977 173.639 174.600 0.026 0.000 1.087 19 S CA -0.685 57.526 58.200 0.018 0.000 1.042 19 S CB 2.062 65.269 63.200 0.012 0.000 1.043 19 S HN 0.185 8.503 8.310 0.012 0.000 0.489 20 V N 1.933 121.868 119.914 0.036 0.000 3.156 20 V HA 0.503 4.647 4.120 0.040 0.000 0.306 20 V C -2.832 173.297 176.094 0.058 0.000 1.468 20 V CA -2.099 60.229 62.300 0.046 0.000 1.047 20 V CB 3.375 35.230 31.823 0.054 0.000 1.078 20 V HN 0.676 8.888 8.190 0.036 0.000 0.468 21 S N -1.702 114.037 115.700 0.066 0.000 2.532 21 S HA 0.325 4.839 4.470 0.075 0.000 0.301 21 S C 0.366 175.026 174.600 0.100 0.000 1.083 21 S CA -1.610 56.635 58.200 0.074 0.000 1.025 21 S CB 2.503 65.736 63.200 0.056 0.000 1.056 21 S HN -0.153 8.195 8.310 0.064 0.000 0.494 22 V N 2.478 122.460 119.914 0.114 0.000 2.636 22 V HA -0.446 3.784 4.120 0.184 0.000 0.258 22 V C 1.322 177.486 176.094 0.116 0.000 1.092 22 V CA 3.928 66.309 62.300 0.135 0.000 1.110 22 V CB 0.308 32.201 31.823 0.118 0.000 0.685 22 V HN 0.540 8.793 8.190 0.105 0.000 0.481 23 T N -1.438 113.166 114.554 0.084 0.000 2.643 23 T HA -0.284 4.094 4.350 0.046 0.000 0.264 23 T C 1.645 176.417 174.700 0.120 0.000 1.045 23 T CA 4.502 66.646 62.100 0.074 0.000 1.155 23 T CB -0.252 68.644 68.868 0.046 0.000 0.863 23 T HN -0.066 8.148 8.240 0.074 0.070 0.420 24 V N 2.381 122.355 119.914 0.101 0.000 2.379 24 V HA -0.392 3.785 4.120 0.095 0.000 0.245 24 V C 1.653 177.817 176.094 0.117 0.000 1.044 24 V CA 3.605 65.964 62.300 0.098 0.000 1.036 24 V CB -0.458 31.409 31.823 0.073 0.000 0.664 24 V HN -0.530 7.711 8.190 0.086 0.000 0.453 25 A N -1.082 121.819 122.820 0.134 0.000 1.940 25 A HA -0.388 4.013 4.320 0.135 0.000 0.219 25 A C 1.360 179.028 177.584 0.139 0.000 1.176 25 A CA 3.117 55.246 52.037 0.154 0.000 0.631 25 A CB -1.021 18.115 19.000 0.227 0.000 0.814 25 A HN 0.006 8.234 8.150 0.130 0.000 0.446 26 H N -0.621 118.473 119.070 0.040 0.000 2.319 26 H HA -0.393 4.145 4.556 -0.029 0.000 0.297 26 H C 1.647 176.989 175.328 0.023 0.000 1.097 26 H CA 4.200 60.257 56.048 0.015 0.000 1.285 26 H CB -0.106 29.678 29.762 0.037 0.000 1.368 26 H HN 0.078 8.289 8.280 0.235 0.211 0.495 27 D N -1.045 119.386 120.400 0.052 0.000 2.123 27 D HA -0.300 4.297 4.640 -0.072 0.000 0.196 27 D C 2.425 178.700 176.300 -0.042 0.000 0.992 27 D CA 2.842 56.831 54.000 -0.020 0.000 0.833 27 D CB -0.285 40.541 40.800 0.043 0.000 0.954 27 D HN -0.495 7.886 8.370 0.159 0.084 0.455 28 L N -1.604 119.630 121.223 0.018 0.000 2.109 28 L HA -0.242 4.141 4.340 0.072 0.000 0.207 28 L C 2.699 179.567 176.870 -0.003 0.000 1.086 28 L CA 2.825 57.705 54.840 0.066 0.000 0.760 28 L CB -0.099 42.046 42.059 0.142 0.000 0.910 28 L HN -0.766 7.403 8.230 0.052 0.092 0.437 29 L N 1.126 122.317 121.223 -0.052 0.000 2.079 29 L HA -0.315 3.980 4.340 -0.076 0.000 0.210 29 L C 2.262 179.016 176.870 -0.193 0.000 1.081 29 L CA 3.249 58.007 54.840 -0.137 0.000 0.752 29 L CB -0.230 41.689 42.059 -0.234 0.000 0.896 29 L HN 0.700 8.689 8.230 -0.034 0.221 0.433 30 L N -2.783 118.301 121.223 -0.232 0.000 2.191 30 L HA -0.329 3.908 4.340 -0.171 0.000 0.212 30 L C 1.402 178.165 176.870 -0.180 0.000 1.103 30 L CA 2.601 57.323 54.840 -0.197 0.000 0.769 30 L CB -0.764 41.177 42.059 -0.198 0.000 0.908 30 L HN -0.117 7.856 8.230 -0.262 0.100 0.438 31 A N -3.400 119.289 122.820 -0.217 0.000 2.067 31 A HA -0.101 4.085 4.320 -0.222 0.000 0.219 31 A C 0.553 177.848 177.584 -0.482 0.000 1.158 31 A CA 0.691 52.528 52.037 -0.334 0.000 0.661 31 A CB 0.304 19.067 19.000 -0.394 0.000 0.801 31 A HN -0.396 7.466 8.150 -0.182 0.179 0.452 32 G N -2.079 106.484 108.800 -0.394 0.000 2.325 32 G HA2 -0.314 3.546 3.960 -0.166 0.000 0.248 32 G HA3 -0.314 3.511 3.960 -0.225 0.000 0.248 32 G C -1.290 173.440 174.900 -0.284 0.000 1.108 32 G CA -0.337 44.599 45.100 -0.272 0.000 0.881 32 G HN -0.370 7.558 8.290 -0.304 0.179 0.494 33 H N -0.356 118.703 119.070 -0.018 0.000 2.499 33 H HA 0.213 4.764 4.556 -0.007 0.000 0.340 33 H C 0.106 175.439 175.328 0.008 0.000 1.148 33 H CA -1.359 54.686 56.048 -0.004 0.000 1.215 33 H CB 1.686 31.449 29.762 0.002 0.000 1.529 33 H HN -0.352 7.833 8.280 -0.159 0.000 0.510 34 R N 1.700 122.288 120.500 0.147 0.000 2.538 34 R HA -0.162 4.216 4.340 0.063 0.000 0.282 34 R C -0.910 175.448 176.300 0.097 0.000 1.009 34 R CA 0.498 56.646 56.100 0.079 0.000 1.063 34 R CB 0.640 30.963 30.300 0.038 0.000 0.945 34 R HN 0.513 8.879 8.270 0.161 0.000 0.414 35 Y N 4.678 124.942 120.300 -0.059 0.000 2.356 35 Y HA 0.149 4.775 4.550 -0.053 -0.108 0.334 35 Y C -1.971 173.898 175.900 -0.052 0.000 0.958 35 Y CA -0.895 57.157 58.100 -0.079 0.000 1.196 35 Y CB 1.573 39.925 38.460 -0.180 0.000 1.137 35 Y HN 0.195 8.550 8.280 0.126 0.000 0.485 36 L N 8.313 129.302 121.223 -0.391 0.000 2.289 36 L HA 0.888 5.377 4.340 -0.097 -0.207 0.285 36 L C -1.641 175.019 176.870 -0.351 0.000 1.049 36 L CA -1.958 52.740 54.840 -0.236 0.000 0.804 36 L CB 2.002 43.978 42.059 -0.138 0.000 1.195 36 L HN 1.001 8.827 8.230 -0.486 0.112 0.428 37 D N 5.876 126.181 120.400 -0.159 0.000 2.819 37 D HA 0.586 5.333 4.640 -0.159 -0.203 0.232 37 D C -1.958 174.263 176.300 -0.132 0.000 1.160 37 D CA -1.192 52.746 54.000 -0.103 0.000 0.858 37 D CB 4.683 45.554 40.800 0.118 0.000 1.610 37 D HN -0.126 8.203 8.370 -0.068 0.000 0.481 38 V N -0.294 119.498 119.914 -0.204 0.000 2.385 38 V HA 0.570 4.638 4.120 -0.275 -0.112 0.277 38 V C -1.663 174.319 176.094 -0.187 0.000 1.012 38 V CA -1.731 60.365 62.300 -0.340 0.000 0.832 38 V CB 0.551 31.818 31.823 -0.927 0.000 1.028 38 V HN -0.319 7.780 8.190 -0.153 0.000 0.436 39 R N 8.195 128.614 120.500 -0.136 0.000 2.075 39 R HA 0.105 4.411 4.340 -0.056 0.000 0.220 39 R C -0.039 176.204 176.300 -0.094 0.000 1.118 39 R CA 1.360 57.395 56.100 -0.109 0.000 0.986 39 R CB 1.778 31.948 30.300 -0.216 0.000 0.884 39 R HN 0.904 9.447 8.270 -0.142 -0.358 0.439 40 T N -1.870 112.622 114.554 -0.104 0.000 3.230 40 T HA 0.188 4.525 4.350 -0.023 0.000 0.390 40 T C -2.350 172.331 174.700 -0.032 0.000 1.761 40 T CA -1.289 60.780 62.100 -0.052 0.000 1.129 40 T CB 1.795 70.632 68.868 -0.051 0.000 1.583 40 T HN -0.769 7.549 8.240 -0.128 -0.154 0.480 41 P HA -0.362 4.065 4.420 0.012 0.000 0.218 41 P C 1.356 178.689 177.300 0.055 0.000 1.152 41 P CA 2.679 65.790 63.100 0.019 0.000 0.857 41 P CB 0.036 31.743 31.700 0.010 0.000 0.787 42 E N -2.813 117.400 120.200 0.022 0.000 2.153 42 E HA -0.298 4.080 4.350 0.047 0.000 0.194 42 E C 1.944 178.545 176.600 0.003 0.000 0.988 42 E CA 2.874 59.287 56.400 0.021 0.000 0.811 42 E CB -0.748 28.949 29.700 -0.005 0.000 0.746 42 E HN 0.422 8.765 8.360 0.004 0.020 0.466 43 E N -0.790 119.385 120.200 -0.042 0.000 2.160 43 E HA -0.324 3.922 4.350 -0.174 0.000 0.195 43 E C 1.935 178.516 176.600 -0.031 0.000 0.991 43 E CA 2.621 58.954 56.400 -0.112 0.000 0.810 43 E CB -0.106 29.480 29.700 -0.190 0.000 0.742 43 E HN 0.522 8.682 8.360 -0.047 0.172 0.466 44 F N 0.094 119.980 119.950 -0.107 0.000 2.146 44 F HA -0.265 4.182 4.527 -0.133 0.000 0.298 44 F C 1.408 177.143 175.800 -0.109 0.000 1.096 44 F CA 2.842 60.777 58.000 -0.109 0.000 1.275 44 F CB 0.348 39.301 39.000 -0.078 0.000 1.008 44 F HN -0.407 7.858 8.300 0.178 0.141 0.480 45 S N -2.117 113.627 115.700 0.073 0.000 2.419 45 S HA -0.328 4.139 4.470 -0.005 0.000 0.235 45 S C 1.999 176.531 174.600 -0.114 0.000 1.019 45 S CA 2.830 61.023 58.200 -0.011 0.000 0.982 45 S CB -0.361 62.866 63.200 0.045 0.000 0.789 45 S HN -0.665 7.670 8.310 0.184 0.085 0.490 46 Q N -2.476 117.258 119.800 -0.109 0.000 2.123 46 Q HA -0.070 4.236 4.340 -0.057 0.000 0.199 46 Q C 0.344 176.249 176.000 -0.158 0.000 0.966 46 Q CA 0.472 56.222 55.803 -0.088 0.000 0.845 46 Q CB 0.769 29.487 28.738 -0.034 0.000 0.907 46 Q HN -0.454 7.628 8.270 -0.084 0.138 0.439 47 G N -3.745 104.870 108.800 -0.308 0.000 2.295 47 G HA2 -0.224 3.286 3.960 -0.750 0.000 0.195 47 G HA3 -0.224 3.561 3.960 -0.293 0.000 0.195 47 G C -1.919 172.702 174.900 -0.464 0.000 1.269 47 G CA -0.748 44.068 45.100 -0.474 0.000 1.170 47 G HN -0.453 7.516 8.290 -0.334 0.121 0.511 48 H N 0.332 119.359 119.070 -0.071 0.000 3.047 48 H HA 0.150 4.712 4.556 0.009 0.000 0.253 48 H C -1.073 174.307 175.328 0.086 0.000 1.587 48 H CA -1.111 54.940 56.048 0.005 0.000 1.652 48 H CB 1.716 31.478 29.762 0.000 0.000 1.618 48 H HN 0.034 8.223 8.280 -0.152 0.000 0.956 49 A N -2.252 120.737 122.820 0.283 0.000 2.569 49 A HA 0.305 4.727 4.320 0.253 0.050 0.290 49 A C -1.630 176.119 177.584 0.276 0.000 1.136 49 A CA -1.148 51.060 52.037 0.285 0.000 0.710 49 A CB 3.141 22.360 19.000 0.364 0.000 1.303 49 A HN 0.236 8.564 8.150 0.297 0.000 0.413 50 C N 1.596 121.110 119.300 0.356 0.000 2.416 50 C HA -0.004 4.582 4.460 0.210 0.000 0.355 50 C C 0.892 176.203 174.990 0.536 0.000 1.211 50 C CA 1.227 60.441 59.018 0.327 0.000 1.699 50 C CB -0.639 27.222 27.740 0.202 0.000 2.310 50 C HN 0.101 8.544 8.230 0.377 0.013 0.539 51 G N 7.994 116.950 108.800 0.261 0.000 2.160 51 G HA2 -0.433 3.553 3.960 0.043 0.000 0.244 51 G HA3 -0.433 3.690 3.960 0.272 0.000 0.244 51 G C -2.145 172.605 174.900 -0.251 0.000 1.022 51 G CA 0.231 45.397 45.100 0.110 0.000 0.741 51 G HN 0.322 8.714 8.290 0.170 0.000 0.508 52 A N -1.500 121.231 122.820 -0.148 0.000 2.480 52 A HA 0.232 4.380 4.320 -0.287 0.000 0.289 52 A C -2.425 175.179 177.584 0.035 0.000 1.044 52 A CA -0.454 51.424 52.037 -0.265 0.000 0.761 52 A CB 2.472 21.058 19.000 -0.690 0.000 1.289 52 A HN -0.808 7.339 8.150 0.044 0.029 0.401 53 I N 3.955 124.584 120.570 0.097 0.000 2.337 53 I HA 0.091 4.361 4.170 0.167 0.000 0.285 53 I C -1.623 174.586 176.117 0.154 0.000 1.041 53 I CA -1.059 60.319 61.300 0.129 0.000 1.199 53 I CB 0.945 38.984 38.000 0.066 0.000 1.370 53 I HN -0.261 8.025 8.210 0.126 0.000 0.470 54 N N 8.038 126.853 118.700 0.191 0.000 2.444 54 N HA 0.440 5.451 4.740 0.087 -0.220 0.262 54 N C -1.810 173.775 175.510 0.125 0.000 0.974 54 N CA -0.526 52.605 53.050 0.136 0.000 0.933 54 N CB 1.902 40.488 38.487 0.165 0.000 1.137 54 N HN 0.089 8.609 8.380 0.233 0.000 0.498 55 V N -1.315 118.639 119.914 0.067 0.000 3.159 55 V HA 0.601 4.855 4.120 0.223 0.000 0.308 55 V C -2.685 173.369 176.094 -0.067 0.000 1.190 55 V CA -4.052 58.316 62.300 0.113 0.000 1.037 55 V CB 3.354 35.288 31.823 0.185 0.000 1.060 55 V HN 0.615 8.805 8.190 0.000 0.000 0.437 56 P HA 0.384 4.605 4.420 -0.332 0.000 0.225 56 P C -1.028 176.269 177.300 -0.005 0.000 1.813 56 P CA -0.605 62.412 63.100 -0.138 0.000 1.013 56 P CB -2.331 29.343 31.700 -0.044 0.000 1.961 57 Y N -3.369 116.971 120.300 0.068 0.000 2.686 57 Y HA -0.615 4.035 4.550 0.168 0.000 0.483 57 Y C -0.945 174.986 175.900 0.053 0.000 1.027 57 Y CA 3.304 61.471 58.100 0.111 0.000 3.093 57 Y CB -1.829 36.713 38.460 0.136 0.000 0.994 57 Y HN -0.052 7.873 8.280 -0.500 0.055 0.586 58 M N 0.088 119.819 119.600 0.218 0.000 2.404 58 M HA 0.232 4.737 4.480 0.041 0.000 0.338 58 M C -1.085 175.184 176.300 -0.052 0.000 1.150 58 M CA -1.268 54.068 55.300 0.059 0.000 1.016 58 M CB 1.875 34.507 32.600 0.053 0.000 1.672 58 M HN 0.051 8.501 8.290 0.302 0.022 0.448 59 N N 1.866 120.500 118.700 -0.111 0.000 2.369 59 N HA 0.094 4.645 4.740 -0.315 0.000 0.287 59 N C -1.566 173.835 175.510 -0.182 0.000 1.067 59 N CA -0.590 52.320 53.050 -0.234 0.000 0.888 59 N CB 3.195 41.520 38.487 -0.270 0.000 1.616 59 N HN -0.079 8.249 8.380 -0.086 0.000 0.482 60 R N 4.052 124.435 120.500 -0.195 0.000 2.389 60 R HA 0.137 4.373 4.340 -0.174 0.000 0.295 60 R C -1.055 175.211 176.300 -0.056 0.000 1.075 60 R CA 0.797 56.816 56.100 -0.135 0.000 1.005 60 R CB 0.509 30.748 30.300 -0.101 0.000 0.987 60 R HN 0.354 8.478 8.270 -0.243 0.000 0.452 61 G N 3.004 111.783 108.800 -0.036 0.000 2.428 61 G HA2 0.029 4.015 3.960 0.043 0.000 0.304 61 G HA3 0.029 4.031 3.960 0.068 0.000 0.304 61 G C -1.693 173.210 174.900 0.005 0.000 1.303 61 G CA 0.212 45.328 45.100 0.026 0.000 0.825 61 G HN -0.242 8.001 8.290 -0.078 0.000 0.484 62 A N -1.862 120.972 122.820 0.024 0.000 2.259 62 A HA 0.077 4.398 4.320 0.002 0.000 0.212 62 A C 0.903 178.482 177.584 -0.008 0.000 1.178 62 A CA 1.869 53.911 52.037 0.008 0.000 0.734 62 A CB -0.438 18.573 19.000 0.018 0.000 0.774 62 A HN 0.105 8.283 8.150 0.047 0.000 0.481 63 S N -2.782 112.911 115.700 -0.011 0.000 2.537 63 S HA -0.187 4.272 4.470 -0.018 0.000 0.240 63 S C 1.027 175.589 174.600 -0.062 0.000 0.981 63 S CA 0.230 58.414 58.200 -0.028 0.000 0.948 63 S CB -0.527 62.660 63.200 -0.021 0.000 0.759 63 S HN -0.516 7.662 8.310 0.002 0.133 0.531 64 G N 0.312 109.073 108.800 -0.066 0.000 2.151 64 G HA2 -0.334 3.597 3.960 -0.048 0.000 0.156 64 G HA3 -0.334 3.577 3.960 -0.081 0.000 0.156 64 G C -0.987 173.836 174.900 -0.130 0.000 1.017 64 G CA -0.409 44.645 45.100 -0.076 0.000 0.686 64 G HN -0.533 7.633 8.290 -0.051 0.094 0.503 65 M N -1.659 117.846 119.600 -0.158 0.000 4.046 65 M HA -0.460 3.878 4.480 -0.237 0.000 0.157 65 M C -1.833 174.062 176.300 -0.676 0.000 1.532 65 M CA 1.293 56.419 55.300 -0.290 0.000 1.097 65 M CB -0.174 32.338 32.600 -0.148 0.000 1.346 65 M HN -0.347 7.877 8.290 -0.109 0.000 0.191 66 S N 2.634 117.911 115.700 -0.706 0.000 2.382 66 S HA 0.071 3.517 4.470 -1.708 0.000 0.228 66 S C -2.448 171.863 174.600 -0.481 0.000 0.996 66 S CA 0.514 58.199 58.200 -0.858 0.000 1.094 66 S CB 2.068 65.031 63.200 -0.395 0.000 1.209 66 S HN 0.087 8.122 8.310 -0.458 0.000 0.420 67 K N 4.860 125.006 120.400 -0.424 0.000 2.463 67 K HA 0.277 4.553 4.320 -0.074 0.000 0.255 67 K C -1.316 175.367 176.600 0.139 0.000 0.942 67 K CA -1.696 54.558 56.287 -0.054 0.000 0.814 67 K CB 3.009 35.506 32.500 -0.006 0.000 1.122 67 K HN 0.031 7.784 8.250 -0.828 0.000 0.425 68 N N 6.443 125.203 118.700 0.102 0.000 2.278 68 N HA -0.252 4.573 4.740 0.141 0.000 0.287 68 N C -0.638 174.947 175.510 0.125 0.000 1.374 68 N CA 1.565 54.687 53.050 0.120 0.000 1.007 68 N CB -0.227 38.306 38.487 0.077 0.000 1.428 68 N HN 0.679 9.097 8.380 0.064 0.000 0.489 69 T N 4.904 119.560 114.554 0.171 0.000 3.680 69 T HA 0.061 4.450 4.350 0.065 0.000 0.299 69 T C -0.578 174.150 174.700 0.047 0.000 0.922 69 T CA 1.150 63.314 62.100 0.106 0.000 1.100 69 T CB 1.217 70.166 68.868 0.135 0.000 1.149 69 T HN -0.239 8.143 8.240 0.236 0.000 0.507 70 D N -1.030 119.390 120.400 0.034 0.000 2.059 70 D HA 0.111 4.726 4.640 -0.041 0.000 0.398 70 D C 0.713 176.963 176.300 -0.083 0.000 1.003 70 D CA 1.161 55.106 54.000 -0.091 0.000 0.916 70 D CB -0.721 39.942 40.800 -0.228 0.000 1.647 70 D HN -0.390 8.087 8.370 0.177 0.000 0.529 71 F N 1.325 121.280 119.950 0.008 0.000 2.287 71 F HA -0.326 4.206 4.527 0.008 0.000 0.301 71 F C 1.793 177.605 175.800 0.019 0.000 1.069 71 F CA 3.174 61.181 58.000 0.012 0.000 1.372 71 F CB -0.501 38.507 39.000 0.013 0.000 1.056 71 F HN -0.025 8.310 8.300 0.058 0.000 0.523 72 L N -1.998 119.343 121.223 0.197 0.000 2.043 72 L HA -0.522 3.899 4.340 0.134 0.000 0.212 72 L C 2.216 179.134 176.870 0.079 0.000 1.075 72 L CA 2.992 57.906 54.840 0.123 0.000 0.752 72 L CB -1.162 40.951 42.059 0.090 0.000 0.891 72 L HN -0.209 8.090 8.230 0.201 0.052 0.432 73 E N -1.683 118.545 120.200 0.047 0.000 2.077 73 E HA -0.401 3.957 4.350 0.014 0.000 0.193 73 E C 1.778 178.399 176.600 0.035 0.000 0.989 73 E CA 2.686 59.098 56.400 0.020 0.000 0.800 73 E CB -0.636 29.059 29.700 -0.009 0.000 0.746 73 E HN 0.044 8.327 8.360 0.037 0.099 0.452 74 Q N -1.504 118.330 119.800 0.057 0.000 2.062 74 Q HA -0.175 4.200 4.340 0.059 0.000 0.196 74 Q C 2.489 178.558 176.000 0.114 0.000 0.967 74 Q CA 2.381 58.232 55.803 0.080 0.000 0.832 74 Q CB 0.699 29.496 28.738 0.099 0.000 0.899 74 Q HN -0.732 7.465 8.270 0.057 0.107 0.442 75 V N -0.625 119.377 119.914 0.147 0.000 2.283 75 V HA -0.342 3.895 4.120 0.195 0.000 0.243 75 V C 1.878 178.062 176.094 0.149 0.000 1.039 75 V CA 3.972 66.378 62.300 0.177 0.000 1.016 75 V CB 0.008 31.941 31.823 0.184 0.000 0.650 75 V HN 0.893 9.045 8.190 0.166 0.137 0.449 76 S N -1.419 114.332 115.700 0.086 0.000 2.493 76 S HA -0.270 4.299 4.470 0.013 -0.091 0.243 76 S C 1.276 175.866 174.600 -0.017 0.000 0.991 76 S CA 2.402 60.617 58.200 0.026 0.000 0.957 76 S CB -0.664 62.545 63.200 0.014 0.000 0.756 76 S HN 0.597 8.822 8.310 0.090 0.139 0.521 77 S N 0.255 115.965 115.700 0.016 0.000 2.387 77 S HA -0.265 4.145 4.470 -0.100 0.000 0.230 77 S C 1.072 175.565 174.600 -0.179 0.000 1.035 77 S CA 2.550 60.729 58.200 -0.036 0.000 1.014 77 S CB 0.045 63.297 63.200 0.086 0.000 0.836 77 S HN -0.616 7.610 8.310 0.062 0.122 0.466 78 H N -3.011 116.116 119.070 0.095 0.000 3.621 78 H HA 0.031 4.619 4.556 0.054 0.000 0.274 78 H C -1.817 173.609 175.328 0.164 0.000 1.094 78 H CA 0.012 56.117 56.048 0.094 0.000 1.148 78 H CB 2.106 31.919 29.762 0.086 0.000 2.548 78 H HN -0.479 7.887 8.280 0.168 0.015 0.855 79 F N 0.455 120.441 119.950 0.060 0.000 2.613 79 F HA 0.269 4.804 4.527 0.012 0.000 0.310 79 F C -2.680 173.098 175.800 -0.037 0.000 1.085 79 F CA -0.961 57.048 58.000 0.014 0.000 0.945 79 F CB 4.250 43.262 39.000 0.020 0.000 1.298 79 F HN 0.109 8.461 8.300 0.243 0.093 0.455 80 G N 0.278 108.792 108.800 -0.476 0.000 2.461 80 G HA2 0.320 4.180 3.960 -0.167 0.000 0.323 80 G HA3 0.320 4.028 3.960 -0.420 0.000 0.323 80 G C -0.234 174.524 174.900 -0.236 0.000 1.229 80 G CA -1.641 43.266 45.100 -0.321 0.000 0.941 80 G HN -0.001 7.551 8.290 -1.230 0.000 0.477 81 Q N 4.026 123.757 119.800 -0.114 0.000 2.268 81 Q HA -0.312 4.106 4.340 0.129 0.000 0.210 81 Q C 0.059 176.003 176.000 -0.093 0.000 0.988 81 Q CA 2.897 58.687 55.803 -0.021 0.000 0.883 81 Q CB -0.278 28.438 28.738 -0.037 0.000 0.911 81 Q HN 0.684 8.868 8.270 -0.143 0.000 0.430 82 S N -2.742 112.795 115.700 -0.272 0.000 2.855 82 S HA 0.135 4.526 4.470 -0.131 0.000 0.249 82 S C -1.731 172.687 174.600 -0.304 0.000 1.033 82 S CA -1.214 56.845 58.200 -0.235 0.000 1.038 82 S CB 0.532 63.585 63.200 -0.244 0.000 0.960 82 S HN -0.502 7.515 8.310 -0.408 0.047 0.548 83 D N 1.183 121.309 120.400 -0.456 0.000 2.793 83 D HA -0.478 3.879 4.640 -0.471 0.000 0.230 83 D C -0.289 175.803 176.300 -0.346 0.000 1.139 83 D CA 1.057 54.721 54.000 -0.561 0.000 0.838 83 D CB -0.582 39.505 40.800 -1.188 0.000 1.149 83 D HN -0.068 7.786 8.370 -0.489 0.223 0.526 84 N N 0.043 118.590 118.700 -0.256 0.000 2.699 84 N HA -0.508 4.189 4.740 -0.160 -0.053 0.257 84 N C -2.057 173.361 175.510 -0.154 0.000 1.077 84 N CA 1.441 54.383 53.050 -0.180 0.000 0.702 84 N CB -0.844 37.548 38.487 -0.158 0.000 0.886 84 N HN 0.440 8.547 8.380 -0.256 0.120 0.549 85 I N -4.788 115.694 120.570 -0.147 0.000 3.352 85 I HA 0.268 4.378 4.170 -0.100 0.000 0.316 85 I C -2.016 174.040 176.117 -0.103 0.000 1.214 85 I CA -1.425 59.806 61.300 -0.114 0.000 0.934 85 I CB 5.316 43.250 38.000 -0.110 0.000 1.310 85 I HN -0.656 7.461 8.210 -0.155 0.000 0.475 86 I N 1.290 121.800 120.570 -0.100 0.000 2.359 86 I HA 0.202 4.490 4.170 -0.082 -0.166 0.284 86 I C -1.543 174.415 176.117 -0.265 0.000 1.018 86 I CA -0.440 60.786 61.300 -0.122 0.000 1.173 86 I CB 0.009 37.985 38.000 -0.040 0.000 1.326 86 I HN -0.258 7.900 8.210 -0.087 0.000 0.462 87 V N 7.036 126.851 119.914 -0.166 0.000 2.850 87 V HA 0.986 5.075 4.120 -0.304 -0.151 0.315 87 V C -0.459 175.543 176.094 -0.153 0.000 1.064 87 V CA -2.661 59.545 62.300 -0.157 0.000 0.979 87 V CB 3.084 34.970 31.823 0.104 0.000 1.039 87 V HN 1.061 9.099 8.190 -0.080 0.104 0.452 88 G N 1.589 110.290 108.800 -0.165 0.000 2.768 88 G HA2 0.402 4.449 3.960 -0.022 0.000 0.297 88 G HA3 0.402 4.344 3.960 -0.062 -0.019 0.297 88 G C -2.827 172.055 174.900 -0.030 0.000 1.430 88 G CA 0.169 45.228 45.100 -0.068 0.000 1.030 88 G HN -0.139 8.033 8.290 -0.196 0.000 0.553 89 C N 3.225 122.529 119.300 0.006 0.000 2.401 89 C HA 0.338 4.789 4.460 -0.015 0.000 0.365 89 C C 0.890 175.906 174.990 0.043 0.000 1.250 89 C CA -2.345 56.681 59.018 0.014 0.000 2.131 89 C CB 3.291 31.046 27.740 0.025 0.000 2.445 89 C HN -0.097 8.140 8.230 0.011 0.000 0.550 90 Q N 7.682 127.509 119.800 0.046 0.000 2.197 90 Q HA -0.354 4.057 4.340 0.118 0.000 0.211 90 Q C -0.447 175.595 176.000 0.071 0.000 0.993 90 Q CA 3.065 58.915 55.803 0.079 0.000 0.883 90 Q CB 0.103 28.880 28.738 0.064 0.000 0.916 90 Q HN 0.500 8.782 8.270 0.020 0.000 0.418 91 S N -0.745 114.985 115.700 0.050 0.000 2.651 91 S HA 0.143 4.641 4.470 0.047 0.000 0.291 91 S C -0.848 173.774 174.600 0.036 0.000 1.141 91 S CA -0.188 58.037 58.200 0.042 0.000 1.027 91 S CB 1.728 64.947 63.200 0.031 0.000 1.043 91 S HN -0.839 7.473 8.310 0.042 0.024 0.530 92 G N -1.667 107.152 108.800 0.032 0.000 2.600 92 G HA2 0.229 4.203 3.960 0.024 0.000 0.303 92 G HA3 0.229 4.208 3.960 0.032 0.000 0.303 92 G C -1.083 173.827 174.900 0.018 0.000 1.253 92 G CA -1.459 43.657 45.100 0.027 0.000 0.974 92 G HN -0.157 8.153 8.290 0.033 0.000 0.483 93 G N 1.496 110.303 108.800 0.013 0.000 5.260 93 G HA2 -0.629 3.335 3.960 0.007 0.000 0.276 93 G HA3 -0.629 3.337 3.960 0.011 0.000 0.276 93 G C 1.319 176.221 174.900 0.003 0.000 1.357 93 G CA 2.040 47.145 45.100 0.008 0.000 1.008 93 G HN 0.435 8.733 8.290 0.014 0.000 0.777 94 R N 0.666 121.169 120.500 0.005 0.000 2.096 94 R HA -0.245 4.094 4.340 -0.001 0.000 0.235 94 R C 2.426 178.722 176.300 -0.006 0.000 1.127 94 R CA 2.947 59.048 56.100 0.001 0.000 0.968 94 R CB 0.053 30.356 30.300 0.005 0.000 0.861 94 R HN 0.451 8.680 8.270 0.009 0.046 0.440 95 S N -1.350 114.347 115.700 -0.005 0.000 2.478 95 S HA -0.054 4.403 4.470 -0.022 0.000 0.222 95 S C 1.506 176.086 174.600 -0.034 0.000 1.008 95 S CA 1.729 59.920 58.200 -0.016 0.000 0.928 95 S CB -0.546 62.654 63.200 -0.000 0.000 0.781 95 S HN -0.610 7.587 8.310 0.003 0.115 0.518 96 I N 3.326 123.883 120.570 -0.022 0.000 2.163 96 I HA -0.360 3.789 4.170 -0.035 0.000 0.243 96 I C 1.401 177.491 176.117 -0.045 0.000 1.085 96 I CA 2.792 64.075 61.300 -0.029 0.000 1.347 96 I CB -0.089 37.904 38.000 -0.011 0.000 1.044 96 I HN -0.092 7.972 8.210 -0.010 0.140 0.408 97 K N -1.242 119.137 120.400 -0.034 0.000 2.155 97 K HA -0.147 4.151 4.320 -0.037 0.000 0.203 97 K C 1.939 178.504 176.600 -0.057 0.000 1.052 97 K CA 2.841 59.107 56.287 -0.035 0.000 0.948 97 K CB -0.639 31.852 32.500 -0.014 0.000 0.728 97 K HN -0.615 7.621 8.250 -0.023 0.000 0.448 98 A N -0.221 122.562 122.820 -0.062 0.000 1.933 98 A HA -0.113 4.309 4.320 -0.070 -0.144 0.218 98 A C 1.931 179.422 177.584 -0.155 0.000 1.175 98 A CA 2.631 54.616 52.037 -0.086 0.000 0.628 98 A CB -0.706 18.252 19.000 -0.069 0.000 0.814 98 A HN -0.541 7.464 8.150 -0.049 0.117 0.444 99 T N -1.453 112.996 114.554 -0.175 0.000 2.788 99 T HA -0.368 3.735 4.350 -0.412 0.000 0.268 99 T C 1.807 176.344 174.700 -0.271 0.000 1.044 99 T CA 4.369 66.301 62.100 -0.280 0.000 1.139 99 T CB -0.947 67.793 68.868 -0.213 0.000 0.867 99 T HN 0.272 8.335 8.240 -0.127 0.101 0.454 100 T N 3.127 117.552 114.554 -0.214 0.000 2.759 100 T HA -0.400 3.757 4.350 -0.323 0.000 0.269 100 T C 1.332 175.729 174.700 -0.505 0.000 1.042 100 T CA 5.416 67.331 62.100 -0.309 0.000 1.140 100 T CB -0.916 67.850 68.868 -0.170 0.000 0.864 100 T HN -0.533 7.494 8.240 -0.157 0.120 0.455 101 D N 1.731 121.991 120.400 -0.234 0.000 2.117 101 D HA -0.180 4.604 4.640 0.240 0.000 0.197 101 D C 2.214 178.441 176.300 -0.122 0.000 0.987 101 D CA 2.984 56.952 54.000 -0.054 0.000 0.829 101 D CB -0.415 40.369 40.800 -0.027 0.000 0.961 101 D HN -0.726 7.428 8.370 -0.167 0.116 0.460 102 L N -1.758 119.336 121.223 -0.215 0.000 2.109 102 L HA -0.257 4.018 4.340 -0.108 0.000 0.207 102 L C 2.286 179.116 176.870 -0.067 0.000 1.086 102 L CA 2.228 56.957 54.840 -0.185 0.000 0.760 102 L CB -0.367 41.417 42.059 -0.458 0.000 0.910 102 L HN -0.850 7.138 8.230 -0.262 0.084 0.437 103 L N -0.743 120.383 121.223 -0.162 0.000 2.079 103 L HA -0.424 4.075 4.340 0.100 -0.099 0.210 103 L C 2.284 179.110 176.870 -0.073 0.000 1.081 103 L CA 3.180 57.967 54.840 -0.088 0.000 0.752 103 L CB -0.478 41.456 42.059 -0.208 0.000 0.896 103 L HN 0.311 8.166 8.230 -0.278 0.209 0.433 104 H N -1.274 117.804 119.070 0.014 0.000 2.387 104 H HA -0.238 4.320 4.556 0.004 0.000 0.299 104 H C 0.708 176.041 175.328 0.008 0.000 1.090 104 H CA 2.335 58.385 56.048 0.004 0.000 1.332 104 H CB -0.183 29.573 29.762 -0.010 0.000 1.386 104 H HN -0.348 7.531 8.280 -0.504 0.098 0.516 105 A N -3.171 119.720 122.820 0.119 0.000 2.119 105 A HA -0.048 4.313 4.320 0.069 0.000 0.216 105 A C -0.245 177.382 177.584 0.072 0.000 1.152 105 A CA 0.350 52.433 52.037 0.077 0.000 0.708 105 A CB 0.849 19.881 19.000 0.053 0.000 0.805 105 A HN -0.720 7.362 8.150 0.087 0.121 0.460 106 G N -3.404 105.447 108.800 0.085 0.000 2.403 106 G HA2 -0.148 3.871 3.960 0.039 0.000 0.393 106 G HA3 -0.148 3.832 3.960 0.034 0.000 0.393 106 G C -1.833 173.129 174.900 0.104 0.000 1.106 106 G CA -0.569 44.567 45.100 0.060 0.000 1.305 106 G HN -0.460 7.695 8.290 0.089 0.189 0.628 107 F N 3.125 123.036 119.950 -0.064 0.000 2.627 107 F HA 0.237 4.731 4.527 -0.053 0.000 0.344 107 F C -2.149 173.607 175.800 -0.073 0.000 1.505 107 F CA -0.020 57.940 58.000 -0.067 0.000 1.111 107 F CB 1.165 40.117 39.000 -0.080 0.000 1.585 107 F HN -0.681 7.697 8.300 0.131 0.000 0.582 108 T N 0.570 115.095 114.554 -0.048 0.000 2.858 108 T HA 0.180 4.545 4.350 0.025 0.000 0.285 108 T C -0.556 174.064 174.700 -0.133 0.000 1.052 108 T CA -2.146 59.929 62.100 -0.041 0.000 1.009 108 T CB 2.229 71.080 68.868 -0.028 0.000 1.241 108 T HN -0.758 7.413 8.240 -0.114 0.000 0.542 109 G N -0.829 107.908 108.800 -0.104 0.000 2.132 109 G HA2 -0.222 3.724 3.960 -0.112 0.000 0.234 109 G HA3 -0.222 3.753 3.960 -0.190 -0.129 0.234 109 G C -2.075 172.737 174.900 -0.147 0.000 0.989 109 G CA 0.998 46.013 45.100 -0.142 0.000 0.676 109 G HN 0.204 8.395 8.290 -0.064 0.060 0.522 110 V N -4.742 115.111 119.914 -0.102 0.000 3.188 110 V HA 0.825 5.077 4.120 -0.103 -0.194 0.305 110 V C -2.473 173.605 176.094 -0.026 0.000 1.232 110 V CA -3.170 59.080 62.300 -0.084 0.000 1.043 110 V CB 3.242 35.001 31.823 -0.106 0.000 1.068 110 V HN -0.941 7.165 8.190 -0.068 0.043 0.439 111 K N 0.785 121.168 120.400 -0.028 0.000 2.130 111 K HA 0.331 4.748 4.320 0.004 -0.095 0.268 111 K C -1.290 175.316 176.600 0.009 0.000 0.983 111 K CA -1.265 55.019 56.287 -0.004 0.000 0.893 111 K CB 1.892 34.389 32.500 -0.005 0.000 1.066 111 K HN 0.624 8.738 8.250 -0.051 0.106 0.450 112 D N 4.702 125.116 120.400 0.023 0.000 2.396 112 D HA 0.592 5.356 4.640 0.025 -0.109 0.225 112 D C -0.814 175.499 176.300 0.022 0.000 1.121 112 D CA -0.490 53.524 54.000 0.023 0.000 0.853 112 D CB 0.510 41.323 40.800 0.021 0.000 1.043 112 D HN 0.899 9.160 8.370 0.022 0.123 0.500 113 I N 2.796 123.374 120.570 0.014 0.000 2.664 113 I HA 0.292 4.662 4.170 0.075 -0.156 0.308 113 I C -0.334 175.826 176.117 0.072 0.000 0.984 113 I CA -3.137 58.203 61.300 0.065 0.000 1.213 113 I CB 1.501 39.577 38.000 0.126 0.000 1.379 113 I HN 1.154 9.271 8.210 -0.026 0.078 0.501 114 V N 2.063 122.031 119.914 0.090 0.000 2.383 114 V HA -0.008 4.151 4.120 0.064 0.000 0.275 114 V C 0.290 176.451 176.094 0.111 0.000 1.036 114 V CA -0.191 62.157 62.300 0.080 0.000 0.889 114 V CB 0.522 32.382 31.823 0.061 0.000 0.985 114 V HN -0.411 7.837 8.190 0.097 0.000 0.459 115 G N 7.386 116.253 108.800 0.112 0.000 2.512 115 G HA2 -0.327 3.835 3.960 0.129 0.000 0.240 115 G HA3 -0.327 3.711 3.960 0.129 0.000 0.240 115 G C -1.505 173.524 174.900 0.215 0.000 1.246 115 G CA 0.201 45.386 45.100 0.141 0.000 0.919 115 G HN 0.462 8.806 8.290 0.090 0.000 0.577 116 G N -0.646 108.295 108.800 0.236 0.000 1.672 116 G HA2 -0.228 3.874 3.960 0.237 0.000 0.110 116 G HA3 -0.228 4.123 3.960 0.461 -0.114 0.110 116 G C -0.281 174.783 174.900 0.272 0.000 1.946 116 G CA -0.039 45.247 45.100 0.312 0.000 1.302 116 G HN -0.722 7.680 8.290 0.186 0.000 0.416 117 Y N 3.259 123.675 120.300 0.193 0.000 2.151 117 Y HA -0.435 4.260 4.550 0.241 0.000 0.284 117 Y C 1.509 177.507 175.900 0.164 0.000 1.166 117 Y CA 4.006 62.218 58.100 0.188 0.000 1.163 117 Y CB 0.227 38.768 38.460 0.135 0.000 0.974 117 Y HN 0.385 9.248 8.280 0.427 -0.327 0.511 118 S N -1.382 114.457 115.700 0.231 0.000 2.359 118 S HA -0.425 4.102 4.470 0.095 0.000 0.224 118 S C 1.929 176.544 174.600 0.025 0.000 1.035 118 S CA 3.347 61.614 58.200 0.112 0.000 1.018 118 S CB -0.826 62.457 63.200 0.137 0.000 0.876 118 S HN 0.264 8.757 8.310 0.321 0.011 0.448 119 A N 1.577 124.441 122.820 0.073 0.000 1.854 119 A HA -0.187 4.140 4.320 0.012 0.000 0.214 119 A C 1.637 179.261 177.584 0.068 0.000 1.192 119 A CA 2.644 54.715 52.037 0.057 0.000 0.611 119 A CB -0.718 18.335 19.000 0.089 0.000 0.832 119 A HN -0.759 7.377 8.150 0.121 0.087 0.442 120 W N -1.122 120.087 121.300 -0.152 0.000 2.342 120 W HA -0.472 4.102 4.660 -0.143 0.000 0.297 120 W C 1.318 177.687 176.519 -0.250 0.000 1.213 120 W CA 2.591 59.828 57.345 -0.180 0.000 1.251 120 W CB 0.609 29.969 29.460 -0.166 0.000 1.136 120 W HN 0.479 8.712 8.180 0.270 0.109 0.526 121 A N -3.095 119.581 122.820 -0.240 0.000 1.972 121 A HA -0.304 3.755 4.320 -0.436 0.000 0.219 121 A C 0.886 178.323 177.584 -0.244 0.000 1.169 121 A CA 2.505 54.302 52.037 -0.401 0.000 0.635 121 A CB -0.944 17.714 19.000 -0.569 0.000 0.810 121 A HN 0.609 8.502 8.150 -0.191 0.142 0.446 122 K N -3.433 116.860 120.400 -0.178 0.000 2.103 122 K HA -0.302 3.949 4.320 -0.115 0.000 0.207 122 K C 1.703 178.188 176.600 -0.192 0.000 1.048 122 K CA 2.572 58.773 56.287 -0.144 0.000 0.930 122 K CB -0.108 32.330 32.500 -0.105 0.000 0.716 122 K HN -0.218 7.785 8.250 -0.144 0.161 0.444 123 N N -2.897 115.631 118.700 -0.287 0.000 2.047 123 N HA -0.155 4.419 4.740 -0.277 0.000 0.193 123 N C 1.172 176.514 175.510 -0.280 0.000 1.055 123 N CA 1.292 54.134 53.050 -0.346 0.000 0.847 123 N CB 0.673 38.790 38.487 -0.616 0.000 1.038 123 N HN -0.572 7.496 8.380 -0.318 0.122 0.427 124 G N -3.034 105.582 108.800 -0.306 0.000 2.181 124 G HA2 -0.365 3.485 3.960 -0.182 0.000 0.152 124 G HA3 -0.365 3.498 3.960 -0.161 0.000 0.152 124 G C -1.103 173.683 174.900 -0.191 0.000 1.026 124 G CA -0.109 44.869 45.100 -0.204 0.000 0.699 124 G HN -0.538 7.512 8.290 -0.399 0.000 0.497 125 L N 0.553 121.618 121.223 -0.263 0.000 2.495 125 L HA 0.375 4.648 4.340 -0.112 0.000 0.248 125 L C -2.455 174.370 176.870 -0.074 0.000 1.229 125 L CA -2.936 51.798 54.840 -0.177 0.000 0.942 125 L CB 1.334 43.253 42.059 -0.233 0.000 1.242 125 L HN -0.306 7.689 8.230 -0.391 0.000 0.484 126 P HA 0.204 4.802 4.420 0.193 -0.062 0.300 126 P C -1.723 175.639 177.300 0.104 0.000 1.356 126 P CA -1.491 61.672 63.100 0.105 0.000 0.823 126 P CB 0.357 32.117 31.700 0.101 0.000 0.934 127 T N 6.704 121.344 114.554 0.144 0.000 2.806 127 T HA 0.078 4.476 4.350 0.080 0.000 0.290 127 T C -1.106 173.676 174.700 0.137 0.000 0.966 127 T CA 0.344 62.512 62.100 0.115 0.000 1.060 127 T CB 0.959 69.895 68.868 0.113 0.000 0.927 127 T HN 0.065 8.480 8.240 0.200 -0.055 0.485 128 K N 2.006 122.468 120.400 0.103 0.000 2.772 128 K HA 0.091 4.532 4.320 0.202 0.000 0.292 128 K C -2.680 173.954 176.600 0.057 0.000 1.049 128 K CA -1.946 54.406 56.287 0.109 0.000 0.846 128 K CB 0.771 33.296 32.500 0.040 0.000 1.514 128 K HN -0.234 8.060 8.250 0.074 0.000 0.373 129 A N 0.000 122.845 122.820 0.041 0.000 2.254 129 A HA 0.000 4.336 4.320 0.027 0.000 0.244 129 A CA 0.000 52.047 52.037 0.017 0.000 0.836 129 A CB 0.000 19.008 19.000 0.013 0.000 0.831 129 A HN 0.000 8.182 8.150 0.054 0.000 0.486