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 2ki4_1_D DATA FIRST_RESID 1 DATA SEQUENCE YKKPKLLYCS NGGHFLRILP DGTVDGTRDR SDQHIQLQLS AESVGEVYIK DATA SEQUENCE STETGQYLAM DTDGLLYGSQ TPNEECLFLE RLEENHYNTY ISKKHAEKNW DATA SEQUENCE FVGLKKNGSC KRGPRTHYGQ KAILFLPLPV SSD 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 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 1 Y C 0.000 175.898 175.900 -0.004 0.000 1.272 1 Y CA 0.000 58.099 58.100 -0.002 0.000 1.940 1 Y CB 0.000 38.458 38.460 -0.004 0.000 1.050 2 K N 1.292 121.629 120.400 -0.105 0.000 2.367 2 K HA -0.150 4.109 4.320 -0.101 0.000 0.275 2 K C -1.103 175.310 176.600 -0.312 0.000 1.125 2 K CA 0.557 56.753 56.287 -0.152 0.000 1.133 2 K CB -0.496 31.955 32.500 -0.083 0.000 0.875 2 K HN 0.126 8.365 8.250 -0.018 0.000 0.467 3 K N 3.925 124.150 120.400 -0.290 0.000 2.454 3 K HA 0.239 4.391 4.320 -0.280 0.000 0.279 3 K C -2.572 173.924 176.600 -0.174 0.000 1.020 3 K CA -2.730 53.368 56.287 -0.314 0.000 0.850 3 K CB 2.612 34.776 32.500 -0.560 0.000 1.529 3 K HN -0.074 8.060 8.250 -0.193 0.000 0.390 4 P HA -0.282 4.075 4.420 -0.106 0.000 0.238 4 P C -1.458 175.796 177.300 -0.077 0.000 1.066 4 P CA 0.893 63.931 63.100 -0.103 0.000 0.836 4 P CB -1.037 30.610 31.700 -0.089 0.000 0.743 5 K N 4.489 124.846 120.400 -0.070 0.000 2.268 5 K HA 0.212 4.514 4.320 -0.030 0.000 0.276 5 K C -0.927 175.655 176.600 -0.029 0.000 1.080 5 K CA -2.116 54.145 56.287 -0.044 0.000 0.910 5 K CB -0.261 32.209 32.500 -0.049 0.000 1.163 5 K HN 0.234 8.338 8.250 -0.082 0.097 0.465 6 L N 6.067 127.289 121.223 -0.003 0.000 2.349 6 L HA 0.144 4.499 4.340 0.024 0.000 0.275 6 L C -1.664 175.280 176.870 0.123 0.000 1.115 6 L CA -0.148 54.716 54.840 0.040 0.000 0.820 6 L CB 1.599 43.655 42.059 -0.004 0.000 1.135 6 L HN 0.278 8.506 8.230 -0.003 0.000 0.445 7 L N 4.623 125.950 121.223 0.173 0.000 2.455 7 L HA 0.488 5.076 4.340 0.191 -0.133 0.264 7 L C -2.446 174.630 176.870 0.344 0.000 0.968 7 L CA -0.843 54.107 54.840 0.183 0.000 0.827 7 L CB 3.482 45.541 42.059 -0.001 0.000 1.317 7 L HN 0.099 8.426 8.230 0.162 0.000 0.407 8 Y N 0.150 120.605 120.300 0.258 0.000 2.725 8 Y HA 0.490 5.190 4.550 0.251 0.000 0.333 8 Y C -2.744 173.354 175.900 0.330 0.000 1.242 8 Y CA -1.565 56.704 58.100 0.282 0.000 1.059 8 Y CB 2.243 40.869 38.460 0.276 0.000 1.306 8 Y HN 0.040 8.388 8.280 0.113 0.000 0.454 9 C N 0.685 120.182 119.300 0.328 0.000 3.291 9 C HA 0.276 4.662 4.460 -0.123 0.000 0.316 9 C C -1.534 173.509 174.990 0.088 0.000 1.391 9 C CA -0.747 58.302 59.018 0.050 0.000 1.394 9 C CB 3.159 30.837 27.740 -0.104 0.000 1.744 9 C HN 0.307 8.815 8.230 0.464 0.000 0.461 10 S N 1.824 117.475 115.700 -0.081 0.000 2.913 10 S HA -0.337 4.062 4.470 -0.119 0.000 0.856 10 S C -1.350 173.314 174.600 0.107 0.000 0.913 10 S CA 0.784 58.962 58.200 -0.037 0.000 1.428 10 S CB 0.301 63.473 63.200 -0.046 0.000 1.022 10 S HN 0.639 8.784 8.310 -0.274 0.000 0.260 11 N N 7.013 125.771 118.700 0.098 0.000 2.294 11 N HA -0.152 4.731 4.740 0.239 0.000 0.263 11 N C -0.788 174.800 175.510 0.130 0.000 1.281 11 N CA 1.476 54.619 53.050 0.155 0.000 0.846 11 N CB 0.190 38.745 38.487 0.114 0.000 1.061 11 N HN 0.037 8.439 8.380 0.037 0.000 0.478 12 G N 3.046 111.932 108.800 0.144 0.000 2.521 12 G HA2 -0.197 3.789 3.960 0.043 0.000 0.589 12 G HA3 -0.197 3.835 3.960 0.120 0.000 0.589 12 G C -1.461 173.423 174.900 -0.027 0.000 1.501 12 G CA -0.712 44.437 45.100 0.081 0.000 0.887 12 G HN -0.020 8.387 8.290 0.195 0.000 0.654 13 G N 1.270 109.957 108.800 -0.189 0.000 2.305 13 G HA2 -0.233 3.336 3.960 -0.651 0.000 0.281 13 G HA3 -0.233 3.463 3.960 -0.440 0.000 0.281 13 G C -0.799 173.640 174.900 -0.768 0.000 1.085 13 G CA 0.565 45.360 45.100 -0.508 0.000 1.211 13 G HN 0.185 8.401 8.290 -0.124 0.000 0.421 14 H N 3.535 122.040 119.070 -0.942 0.000 3.163 14 H HA 0.004 4.224 4.556 -0.561 0.000 0.322 14 H C -1.948 172.893 175.328 -0.812 0.000 1.047 14 H CA -0.425 55.217 56.048 -0.676 0.000 1.418 14 H CB 2.541 32.146 29.762 -0.261 0.000 2.016 14 H HN -0.431 7.086 8.280 -1.272 0.000 0.454 15 F N 0.708 120.638 119.950 -0.033 0.000 2.538 15 F HA 0.111 4.667 4.527 0.048 0.000 0.325 15 F C -0.991 174.863 175.800 0.090 0.000 1.066 15 F CA -2.200 55.805 58.000 0.008 0.000 0.946 15 F CB 2.676 41.651 39.000 -0.041 0.000 1.199 15 F HN 0.779 8.796 8.300 -0.222 0.150 0.473 16 L N 3.072 124.481 121.223 0.309 0.000 2.515 16 L HA -0.022 4.533 4.340 0.159 -0.120 0.281 16 L C -1.094 175.865 176.870 0.149 0.000 1.131 16 L CA 0.129 55.078 54.840 0.181 0.000 0.905 16 L CB 0.012 42.143 42.059 0.120 0.000 1.246 16 L HN 0.152 8.609 8.230 0.378 0.000 0.463 17 R N 8.502 129.087 120.500 0.141 0.000 2.204 17 R HA 0.491 5.112 4.340 0.141 -0.196 0.341 17 R C -1.003 175.370 176.300 0.121 0.000 1.035 17 R CA -1.506 54.675 56.100 0.135 0.000 0.887 17 R CB 0.904 31.281 30.300 0.128 0.000 1.114 17 R HN 1.043 9.293 8.270 0.139 0.104 0.473 18 I N 2.110 122.759 120.570 0.131 0.000 2.472 18 I HA 0.284 4.513 4.170 0.099 0.000 0.290 18 I C -2.828 173.432 176.117 0.238 0.000 1.016 18 I CA -1.591 59.784 61.300 0.125 0.000 1.348 18 I CB 1.162 39.198 38.000 0.059 0.000 1.417 18 I HN 0.389 8.671 8.210 0.119 0.000 0.521 19 L N 3.890 125.212 121.223 0.164 0.000 2.401 19 L HA 0.507 5.040 4.340 0.322 0.000 0.266 19 L C -1.623 175.325 176.870 0.130 0.000 0.991 19 L CA -2.701 52.239 54.840 0.168 0.000 0.818 19 L CB 1.685 43.769 42.059 0.041 0.000 1.321 19 L HN 0.077 8.376 8.230 0.116 0.000 0.413 20 P HA -0.360 4.117 4.420 0.096 0.000 0.217 20 P C 0.509 177.860 177.300 0.085 0.000 1.148 20 P CA 3.111 66.273 63.100 0.103 0.000 0.834 20 P CB 0.023 31.782 31.700 0.098 0.000 0.783 21 D N -4.970 115.471 120.400 0.068 0.000 2.123 21 D HA -0.327 4.339 4.640 0.043 0.000 0.196 21 D C 0.864 177.200 176.300 0.060 0.000 0.992 21 D CA 2.127 56.157 54.000 0.049 0.000 0.833 21 D CB -0.142 40.674 40.800 0.028 0.000 0.954 21 D HN 0.153 8.527 8.370 0.065 0.035 0.455 22 G N -1.549 107.299 108.800 0.080 0.000 2.617 22 G HA2 -0.203 4.094 3.960 0.146 0.000 0.197 22 G HA3 -0.203 3.821 3.960 0.108 0.000 0.197 22 G C 0.180 175.138 174.900 0.098 0.000 1.017 22 G CA -0.265 44.902 45.100 0.112 0.000 0.713 22 G HN -0.124 8.113 8.290 0.078 0.100 0.481 23 T N 6.183 120.772 114.554 0.058 0.000 3.162 23 T HA -0.061 4.322 4.350 0.054 0.000 0.264 23 T C -0.782 173.949 174.700 0.052 0.000 0.959 23 T CA 1.668 63.796 62.100 0.047 0.000 1.118 23 T CB -1.523 67.358 68.868 0.022 0.000 0.979 23 T HN 0.135 8.747 8.240 0.044 -0.346 0.679 24 V N 7.553 127.507 119.914 0.066 0.000 2.498 24 V HA 0.192 4.501 4.120 0.067 -0.148 0.279 24 V C -1.948 174.180 176.094 0.056 0.000 1.048 24 V CA -1.276 61.063 62.300 0.065 0.000 0.967 24 V CB 1.761 33.623 31.823 0.065 0.000 0.988 24 V HN -0.029 8.186 8.190 0.079 0.023 0.473 25 D N 7.867 128.303 120.400 0.060 0.000 2.493 25 D HA 0.299 4.968 4.640 0.048 0.000 0.239 25 D C -0.953 175.400 176.300 0.088 0.000 1.049 25 D CA -1.886 52.149 54.000 0.059 0.000 1.008 25 D CB 3.103 43.931 40.800 0.048 0.000 1.398 25 D HN -0.106 8.304 8.370 0.066 0.000 0.513 26 G N -1.705 107.150 108.800 0.092 0.000 3.213 26 G HA2 0.104 4.244 3.960 0.155 0.000 0.263 26 G HA3 0.104 4.130 3.960 0.110 0.000 0.263 26 G C -0.746 174.296 174.900 0.237 0.000 0.829 26 G CA -0.384 44.806 45.100 0.149 0.000 1.983 26 G HN 0.508 8.832 8.290 0.058 0.000 0.616 27 T N 3.749 118.396 114.554 0.155 0.000 2.853 27 T HA -0.084 4.317 4.350 0.084 0.000 0.298 27 T C -0.260 174.464 174.700 0.039 0.000 0.978 27 T CA 1.427 63.589 62.100 0.102 0.000 1.152 27 T CB 0.801 69.728 68.868 0.098 0.000 0.914 27 T HN -0.379 7.877 8.240 0.143 0.070 0.539 28 R N 4.930 125.342 120.500 -0.147 0.000 4.071 28 R HA 0.027 4.049 4.340 -0.530 0.000 0.220 28 R C -1.602 174.690 176.300 -0.014 0.000 1.614 28 R CA -0.476 55.427 56.100 -0.328 0.000 1.505 28 R CB -1.407 28.503 30.300 -0.650 0.000 1.384 28 R HN 0.346 8.526 8.270 -0.151 0.000 0.758 29 D N 0.929 121.484 120.400 0.259 0.000 2.661 29 D HA 0.072 4.812 4.640 0.166 0.000 0.228 29 D C -1.273 175.141 176.300 0.190 0.000 1.210 29 D CA -0.418 53.702 54.000 0.199 0.000 0.826 29 D CB 2.824 43.677 40.800 0.089 0.000 1.542 29 D HN -0.490 8.075 8.370 0.420 0.057 0.447 30 R N 1.213 121.751 120.500 0.064 0.000 2.616 30 R HA 0.312 4.593 4.340 -0.099 0.000 0.427 30 R C -0.529 175.756 176.300 -0.024 0.000 1.030 30 R CA -0.361 55.703 56.100 -0.061 0.000 1.133 30 R CB -0.381 29.818 30.300 -0.168 0.000 1.444 30 R HN 0.200 8.513 8.270 0.072 0.000 0.578 31 S N 0.456 116.163 115.700 0.010 0.000 2.427 31 S HA -0.070 4.402 4.470 0.003 0.000 0.224 31 S C 0.088 174.699 174.600 0.020 0.000 1.047 31 S CA 2.700 60.907 58.200 0.012 0.000 0.953 31 S CB 0.778 63.988 63.200 0.017 0.000 0.824 31 S HN -0.242 8.571 8.310 0.029 -0.485 0.502 32 D N 2.236 122.658 120.400 0.037 0.000 2.232 32 D HA 0.101 4.776 4.640 0.057 0.000 0.242 32 D C -0.935 175.414 176.300 0.082 0.000 1.093 32 D CA -0.542 53.498 54.000 0.066 0.000 0.845 32 D CB 1.524 42.369 40.800 0.075 0.000 1.124 32 D HN -0.511 8.185 8.370 0.040 -0.302 0.467 33 Q N 4.186 124.025 119.800 0.065 0.000 2.736 33 Q HA -0.142 4.189 4.340 -0.015 0.000 0.234 33 Q C -0.760 175.220 176.000 -0.033 0.000 1.354 33 Q CA 0.855 56.660 55.803 0.002 0.000 0.891 33 Q CB -0.906 27.808 28.738 -0.040 0.000 1.665 33 Q HN 0.531 8.838 8.270 0.062 0.000 0.563 34 H N -0.537 118.523 119.070 -0.016 0.000 3.124 34 H HA 0.198 4.745 4.556 -0.015 0.000 0.250 34 H C -1.389 173.940 175.328 0.001 0.000 1.184 34 H CA -0.207 55.837 56.048 -0.007 0.000 1.013 34 H CB 2.741 32.507 29.762 0.005 0.000 1.891 34 H HN 0.295 8.600 8.280 0.106 0.038 0.687 35 I N -5.032 115.569 120.570 0.052 0.000 3.176 35 I HA 0.450 4.876 4.170 0.080 -0.208 0.339 35 I C -2.339 173.768 176.117 -0.017 0.000 1.505 35 I CA -1.909 59.418 61.300 0.045 0.000 0.969 35 I CB -0.634 37.403 38.000 0.061 0.000 1.636 35 I HN -0.626 7.592 8.210 0.012 0.000 0.523 36 Q N -0.937 118.835 119.800 -0.047 0.000 2.289 36 Q HA 0.209 4.515 4.340 -0.056 0.000 0.270 36 Q C -2.130 173.817 176.000 -0.088 0.000 1.038 36 Q CA -1.746 54.014 55.803 -0.071 0.000 0.812 36 Q CB 3.320 32.004 28.738 -0.090 0.000 1.300 36 Q HN -0.762 7.417 8.270 -0.054 0.058 0.427 37 L N -3.941 117.230 121.223 -0.087 0.000 2.354 37 L HA 0.465 4.731 4.340 -0.124 0.000 0.264 37 L C -1.293 175.515 176.870 -0.103 0.000 1.008 37 L CA -1.684 53.092 54.840 -0.107 0.000 0.819 37 L CB 2.526 44.520 42.059 -0.109 0.000 1.339 37 L HN 0.169 8.248 8.230 -0.074 0.106 0.420 38 Q N 0.632 120.367 119.800 -0.108 0.000 3.027 38 Q HA 0.146 4.435 4.340 -0.085 0.000 0.260 38 Q C -0.922 175.047 176.000 -0.052 0.000 1.379 38 Q CA -1.734 54.019 55.803 -0.084 0.000 1.038 38 Q CB -0.906 27.780 28.738 -0.087 0.000 1.578 38 Q HN 0.633 8.689 8.270 -0.127 0.138 0.571 39 L N 6.943 128.128 121.223 -0.064 0.000 2.410 39 L HA 0.474 5.024 4.340 -0.056 -0.243 0.273 39 L C -1.523 175.339 176.870 -0.014 0.000 1.144 39 L CA -0.109 54.694 54.840 -0.062 0.000 0.863 39 L CB 0.958 42.948 42.059 -0.116 0.000 1.140 39 L HN -0.528 7.609 8.230 -0.075 0.048 0.463 40 S N 4.544 120.260 115.700 0.026 0.000 2.567 40 S HA 0.197 4.691 4.470 0.040 0.000 0.270 40 S C -2.343 172.310 174.600 0.088 0.000 1.152 40 S CA -0.855 57.374 58.200 0.048 0.000 0.835 40 S CB 3.936 67.156 63.200 0.033 0.000 1.115 40 S HN -0.280 8.056 8.310 0.043 0.000 0.459 41 A N 2.927 125.797 122.820 0.083 0.000 2.437 41 A HA 0.073 4.585 4.320 0.132 -0.113 0.303 41 A C 0.223 177.859 177.584 0.087 0.000 1.324 41 A CA -0.073 52.024 52.037 0.101 0.000 0.983 41 A CB -0.520 18.532 19.000 0.086 0.000 1.142 41 A HN 0.550 8.739 8.150 0.065 0.000 0.541 42 E N 4.408 124.677 120.200 0.115 0.000 2.028 42 E HA -0.162 4.208 4.350 0.034 0.000 0.190 42 E C 0.380 177.012 176.600 0.053 0.000 0.984 42 E CA 1.442 57.882 56.400 0.067 0.000 0.800 42 E CB 0.639 30.373 29.700 0.056 0.000 0.758 42 E HN 0.559 9.022 8.360 0.172 0.000 0.448 43 S N -1.280 114.468 115.700 0.080 0.000 2.726 43 S HA 0.168 4.661 4.470 0.040 0.000 0.308 43 S C -0.830 173.807 174.600 0.062 0.000 1.115 43 S CA -1.393 56.842 58.200 0.059 0.000 0.965 43 S CB 2.151 65.387 63.200 0.059 0.000 1.145 43 S HN -0.369 8.013 8.310 0.120 0.000 0.532 44 V N 1.502 121.444 119.914 0.047 0.000 2.519 44 V HA -0.368 3.777 4.120 0.043 0.000 0.258 44 V C 0.563 176.690 176.094 0.055 0.000 0.989 44 V CA 1.464 63.790 62.300 0.044 0.000 1.170 44 V CB -0.715 31.127 31.823 0.031 0.000 1.066 44 V HN 0.327 8.539 8.190 0.038 0.000 0.469 45 G N 7.950 116.791 108.800 0.068 0.000 2.241 45 G HA2 -0.374 3.635 3.960 0.082 0.000 0.244 45 G HA3 -0.374 3.627 3.960 0.068 0.000 0.244 45 G C -1.300 173.668 174.900 0.114 0.000 0.998 45 G CA -0.081 45.067 45.100 0.081 0.000 0.621 45 G HN 0.181 8.511 8.290 0.067 0.000 0.519 46 E N 3.240 123.510 120.200 0.117 0.000 2.052 46 E HA 0.450 5.061 4.350 0.151 -0.170 0.283 46 E C -0.666 176.052 176.600 0.196 0.000 1.071 46 E CA -0.765 55.725 56.400 0.151 0.000 0.851 46 E CB 0.366 30.151 29.700 0.143 0.000 1.066 46 E HN -0.459 7.739 8.360 0.098 0.220 0.396 47 V N 1.040 121.083 119.914 0.215 0.000 2.532 47 V HA 0.692 5.102 4.120 0.203 -0.168 0.295 47 V C -1.633 174.590 176.094 0.215 0.000 1.041 47 V CA -2.442 59.982 62.300 0.206 0.000 0.926 47 V CB 1.559 33.483 31.823 0.169 0.000 0.992 47 V HN 1.058 9.276 8.190 0.227 0.107 0.457 48 Y N 3.982 124.325 120.300 0.071 0.000 2.468 48 Y HA 0.478 5.288 4.550 0.175 -0.155 0.342 48 Y C -0.766 175.141 175.900 0.013 0.000 1.021 48 Y CA -1.440 56.713 58.100 0.089 0.000 1.079 48 Y CB 4.475 42.981 38.460 0.077 0.000 1.226 48 Y HN 0.504 8.951 8.280 0.280 0.000 0.460 49 I N 3.975 124.602 120.570 0.096 0.000 2.371 49 I HA 0.168 4.298 4.170 -0.067 0.000 0.282 49 I C -2.182 173.970 176.117 0.058 0.000 1.031 49 I CA -1.096 60.190 61.300 -0.024 0.000 1.180 49 I CB 0.105 37.991 38.000 -0.190 0.000 1.336 49 I HN -0.008 8.245 8.210 0.072 0.000 0.467 50 K N 5.760 126.171 120.400 0.019 0.000 2.579 50 K HA 0.475 4.754 4.320 -0.069 0.000 0.250 50 K C -0.560 175.903 176.600 -0.228 0.000 0.952 50 K CA -1.584 54.648 56.287 -0.092 0.000 0.857 50 K CB 1.642 34.130 32.500 -0.021 0.000 1.123 50 K HN 0.224 8.471 8.250 -0.004 0.000 0.433 51 S N 8.564 124.112 115.700 -0.252 0.000 4.069 51 S HA 0.322 4.683 4.470 -0.181 0.000 0.192 51 S C 0.780 175.200 174.600 -0.301 0.000 1.441 51 S CA -1.392 56.675 58.200 -0.220 0.000 0.994 51 S CB -2.413 60.700 63.200 -0.144 0.000 1.456 51 S HN 0.684 8.861 8.310 -0.222 0.000 0.458 52 T N 2.178 116.519 114.554 -0.355 0.000 2.529 52 T HA -0.329 3.734 4.350 -0.477 0.000 0.261 52 T C 1.197 175.777 174.700 -0.200 0.000 1.110 52 T CA 3.723 65.622 62.100 -0.335 0.000 1.192 52 T CB -0.111 68.615 68.868 -0.236 0.000 0.864 52 T HN -0.214 7.759 8.240 -0.318 0.076 0.407 53 E N 0.899 121.003 120.200 -0.160 0.000 2.515 53 E HA 0.023 4.305 4.350 -0.113 0.000 0.315 53 E C -1.020 175.484 176.600 -0.160 0.000 1.523 53 E CA 0.809 57.130 56.400 -0.132 0.000 1.704 53 E CB -2.235 27.399 29.700 -0.110 0.000 1.395 53 E HN 0.214 8.478 8.360 -0.159 0.000 0.490 54 T N -3.554 110.882 114.554 -0.197 0.000 3.704 54 T HA 0.007 4.155 4.350 -0.336 0.000 0.314 54 T C -1.207 173.287 174.700 -0.344 0.000 0.871 54 T CA 0.929 62.849 62.100 -0.300 0.000 1.055 54 T CB 1.327 70.034 68.868 -0.269 0.000 1.091 54 T HN 0.236 8.287 8.240 -0.183 0.080 0.619 55 G N 1.345 110.025 108.800 -0.201 0.000 3.341 55 G HA2 0.201 4.130 3.960 -0.050 0.000 0.186 55 G HA3 0.201 4.127 3.960 -0.056 0.000 0.186 55 G C -2.835 172.018 174.900 -0.077 0.000 1.430 55 G CA 0.368 45.411 45.100 -0.096 0.000 0.961 55 G HN 0.306 8.359 8.290 -0.198 0.119 0.767 56 Q N -1.006 118.749 119.800 -0.075 0.000 2.857 56 Q HA 0.154 4.439 4.340 -0.091 0.000 0.319 56 Q C -1.996 173.928 176.000 -0.127 0.000 0.963 56 Q CA -1.674 54.097 55.803 -0.054 0.000 0.770 56 Q CB 1.526 30.319 28.738 0.091 0.000 1.492 56 Q HN -0.498 7.735 8.270 -0.061 0.000 0.493 57 Y N -2.303 118.028 120.300 0.051 0.000 2.320 57 Y HA -0.051 4.535 4.550 0.059 0.000 0.324 57 Y C -0.265 175.668 175.900 0.056 0.000 1.190 57 Y CA 0.988 59.124 58.100 0.061 0.000 1.215 57 Y CB 0.888 39.392 38.460 0.073 0.000 1.221 57 Y HN 0.226 8.728 8.280 0.369 0.000 0.486 58 L N 0.578 121.911 121.223 0.185 0.000 2.418 58 L HA -0.095 4.347 4.340 0.046 -0.074 0.265 58 L C -1.070 175.807 176.870 0.011 0.000 1.143 58 L CA 0.229 55.111 54.840 0.070 0.000 0.809 58 L CB 0.845 42.928 42.059 0.040 0.000 1.124 58 L HN -0.174 8.181 8.230 0.208 0.000 0.456 59 A N 0.582 123.275 122.820 -0.213 0.000 2.969 59 A HA 0.286 4.498 4.320 -0.180 0.000 0.303 59 A C -1.945 175.176 177.584 -0.770 0.000 1.198 59 A CA -0.251 51.561 52.037 -0.375 0.000 0.819 59 A CB 1.168 19.993 19.000 -0.291 0.000 1.385 59 A HN 0.888 8.740 8.150 -0.286 0.127 0.479 60 M N 0.358 119.764 119.600 -0.323 0.000 2.245 60 M HA -0.263 4.172 4.480 -0.204 -0.077 0.335 60 M C 0.613 176.835 176.300 -0.131 0.000 1.155 60 M CA 0.163 55.354 55.300 -0.182 0.000 1.055 60 M CB 0.240 32.883 32.600 0.072 0.000 1.670 60 M HN -0.349 7.857 8.290 -0.140 0.000 0.447 61 D N 3.505 123.944 120.400 0.066 0.000 2.522 61 D HA 0.192 5.009 4.640 0.295 0.000 0.218 61 D C -0.323 176.052 176.300 0.125 0.000 1.149 61 D CA 0.070 54.220 54.000 0.249 0.000 0.981 61 D CB 0.183 41.222 40.800 0.399 0.000 1.041 61 D HN 1.021 9.334 8.370 0.095 0.115 0.518 62 T N 2.823 117.461 114.554 0.139 0.000 4.252 62 T HA -0.520 4.234 4.350 0.376 -0.178 0.331 62 T C -0.294 174.156 174.700 -0.416 0.000 0.771 62 T CA 1.152 63.274 62.100 0.037 0.000 1.939 62 T CB -1.931 67.001 68.868 0.107 0.000 1.907 62 T HN 0.329 8.774 8.240 0.194 -0.089 0.892 63 D N -0.976 119.297 120.400 -0.212 0.000 3.737 63 D HA -0.551 4.132 4.640 0.071 0.000 0.202 63 D C 1.171 177.382 176.300 -0.148 0.000 1.425 63 D CA 3.696 57.631 54.000 -0.109 0.000 2.310 63 D CB -0.860 39.892 40.800 -0.081 0.000 1.268 63 D HN 0.125 8.659 8.370 0.005 -0.161 0.410 64 G N -0.038 108.611 108.800 -0.252 0.000 2.703 64 G HA2 -0.359 3.293 3.960 -0.514 0.000 0.222 64 G HA3 -0.359 3.470 3.960 -0.219 0.000 0.222 64 G C -0.462 174.347 174.900 -0.152 0.000 1.183 64 G CA 1.961 46.885 45.100 -0.294 0.000 0.775 64 G HN 0.343 8.391 8.290 -0.229 0.105 0.615 65 L N -0.387 120.814 121.223 -0.037 0.000 2.341 65 L HA 0.292 4.629 4.340 -0.005 0.000 0.278 65 L C -1.719 175.209 176.870 0.097 0.000 1.005 65 L CA -0.749 54.111 54.840 0.033 0.000 0.818 65 L CB 2.058 44.162 42.059 0.075 0.000 1.259 65 L HN -0.655 7.568 8.230 -0.011 0.000 0.418 66 L N 2.110 123.383 121.223 0.083 0.000 2.275 66 L HA 0.281 4.649 4.340 0.048 0.000 0.288 66 L C -1.587 175.376 176.870 0.156 0.000 1.046 66 L CA -0.406 54.480 54.840 0.077 0.000 0.805 66 L CB 0.022 42.103 42.059 0.037 0.000 1.193 66 L HN -0.137 8.126 8.230 0.055 0.000 0.426 67 Y N -1.636 118.696 120.300 0.053 0.000 2.744 67 Y HA 0.390 4.963 4.550 0.038 0.000 0.330 67 Y C -2.189 173.752 175.900 0.069 0.000 1.263 67 Y CA -1.724 56.405 58.100 0.049 0.000 1.065 67 Y CB 2.826 41.311 38.460 0.043 0.000 1.306 67 Y HN -0.060 8.133 8.280 -0.145 0.000 0.459 68 G N -3.138 105.865 108.800 0.338 0.000 2.633 68 G HA2 0.174 4.217 3.960 0.100 0.000 0.299 68 G HA3 0.174 4.249 3.960 0.110 -0.049 0.299 68 G C -2.569 172.494 174.900 0.272 0.000 1.501 68 G CA 0.538 45.760 45.100 0.204 0.000 0.887 68 G HN -0.309 8.278 8.290 0.495 0.000 0.561 69 S N 0.818 116.673 115.700 0.258 0.000 6.757 69 S HA -0.143 4.435 4.470 0.181 0.000 0.075 69 S C 1.153 175.875 174.600 0.202 0.000 1.317 69 S CA 1.440 59.766 58.200 0.209 0.000 1.266 69 S CB 0.008 63.315 63.200 0.178 0.000 1.612 69 S HN 0.002 8.464 8.310 0.253 0.000 0.531 70 Q N 2.668 122.588 119.800 0.199 0.000 1.917 70 Q HA -0.115 4.297 4.340 0.119 0.000 0.205 70 Q C -0.302 175.768 176.000 0.118 0.000 0.988 70 Q CA 2.037 57.928 55.803 0.146 0.000 0.851 70 Q CB 0.254 29.076 28.738 0.140 0.000 0.916 70 Q HN 0.380 8.799 8.270 0.249 0.000 0.424 71 T N -6.810 107.810 114.554 0.111 0.000 2.916 71 T HA 0.321 4.649 4.350 -0.037 0.000 0.305 71 T C -2.140 172.588 174.700 0.047 0.000 1.119 71 T CA -2.657 59.459 62.100 0.027 0.000 1.008 71 T CB 1.367 70.235 68.868 0.000 0.000 1.129 71 T HN -0.627 7.704 8.240 0.151 0.000 0.480 72 P HA 0.191 5.006 4.420 0.189 -0.281 0.237 72 P C -0.994 176.382 177.300 0.126 0.000 1.788 72 P CA -1.098 62.076 63.100 0.124 0.000 1.061 72 P CB -1.207 30.561 31.700 0.112 0.000 1.967 73 N N 2.182 120.923 118.700 0.068 0.000 2.381 73 N HA -0.219 4.546 4.740 0.042 0.000 0.241 73 N C 1.504 177.049 175.510 0.058 0.000 1.279 73 N CA 0.043 53.121 53.050 0.047 0.000 0.896 73 N CB 1.652 40.151 38.487 0.021 0.000 1.118 73 N HN -0.443 7.918 8.380 0.046 0.047 0.438 74 E N 2.494 122.720 120.200 0.042 0.000 2.208 74 E HA -0.369 4.059 4.350 0.130 0.000 0.202 74 E C 2.203 178.723 176.600 -0.133 0.000 1.014 74 E CA 3.293 59.702 56.400 0.014 0.000 0.819 74 E CB -0.392 29.298 29.700 -0.016 0.000 0.735 74 E HN 0.645 9.024 8.360 0.030 0.000 0.469 75 E N -1.257 118.872 120.200 -0.119 0.000 2.233 75 E HA -0.339 3.922 4.350 -0.149 0.000 0.199 75 E C 0.601 176.961 176.600 -0.401 0.000 1.004 75 E CA 2.768 59.069 56.400 -0.165 0.000 0.819 75 E CB -1.041 28.632 29.700 -0.046 0.000 0.738 75 E HN 0.145 8.447 8.360 -0.056 0.025 0.478 76 C N -2.263 116.810 119.300 -0.378 0.000 2.576 76 C HA -0.067 4.291 4.460 -0.171 0.000 0.267 76 C C -1.257 173.021 174.990 -1.187 0.000 1.364 76 C CA -1.169 57.557 59.018 -0.486 0.000 1.723 76 C CB 0.008 27.643 27.740 -0.175 0.000 1.778 76 C HN 0.321 8.248 8.230 -0.209 0.178 0.572 77 L N -2.312 118.223 121.223 -1.147 0.000 2.260 77 L HA 0.362 4.014 4.340 -1.146 0.000 0.289 77 L C -2.359 174.020 176.870 -0.819 0.000 1.057 77 L CA -0.491 53.818 54.840 -0.885 0.000 0.811 77 L CB -0.843 41.072 42.059 -0.241 0.000 1.184 77 L HN -0.069 7.501 8.230 -0.784 0.189 0.429 78 F N 2.201 122.063 119.950 -0.146 0.000 2.563 78 F HA 0.618 5.353 4.527 0.053 -0.176 0.316 78 F C -1.447 174.410 175.800 0.095 0.000 1.076 78 F CA -2.067 55.945 58.000 0.019 0.000 0.921 78 F CB 4.037 43.066 39.000 0.049 0.000 1.209 78 F HN 0.319 8.595 8.300 -0.039 0.000 0.462 79 L N 1.954 123.354 121.223 0.295 0.000 2.319 79 L HA 0.480 5.147 4.340 0.176 -0.222 0.280 79 L C -0.628 176.386 176.870 0.240 0.000 1.099 79 L CA -0.928 54.036 54.840 0.207 0.000 0.828 79 L CB 1.453 43.591 42.059 0.131 0.000 1.150 79 L HN 1.125 9.406 8.230 0.310 0.135 0.442 80 E N 9.131 129.461 120.200 0.216 0.000 2.265 80 E HA -0.067 4.460 4.350 0.296 0.000 0.272 80 E C -1.175 175.447 176.600 0.036 0.000 1.067 80 E CA 0.942 57.457 56.400 0.192 0.000 0.900 80 E CB 0.603 30.423 29.700 0.200 0.000 1.017 80 E HN 0.841 9.191 8.360 0.187 0.122 0.431 81 R N 6.753 127.203 120.500 -0.084 0.000 2.807 81 R HA 0.341 4.645 4.340 -0.060 0.000 0.276 81 R C -2.366 173.838 176.300 -0.160 0.000 0.979 81 R CA -2.026 54.010 56.100 -0.107 0.000 0.928 81 R CB 3.332 33.561 30.300 -0.119 0.000 1.191 81 R HN 1.033 9.087 8.270 -0.193 0.101 0.471 82 L N 2.715 123.877 121.223 -0.103 0.000 2.362 82 L HA 0.477 4.744 4.340 -0.121 0.000 0.271 82 L C -1.013 175.820 176.870 -0.062 0.000 1.002 82 L CA -1.044 53.742 54.840 -0.090 0.000 0.818 82 L CB 2.691 44.714 42.059 -0.060 0.000 1.298 82 L HN 0.172 8.356 8.230 -0.076 0.000 0.420 83 E N 1.960 122.135 120.200 -0.041 0.000 2.195 83 E HA 0.234 4.576 4.350 -0.013 0.000 0.271 83 E C 0.211 176.818 176.600 0.012 0.000 0.923 83 E CA -1.799 54.598 56.400 -0.005 0.000 0.790 83 E CB 2.974 32.687 29.700 0.020 0.000 1.155 83 E HN -0.009 8.325 8.360 -0.044 0.000 0.402 84 E N 6.565 126.776 120.200 0.018 0.000 2.975 84 E HA -0.103 4.253 4.350 0.010 0.000 0.301 84 E C -0.838 175.784 176.600 0.037 0.000 1.554 84 E CA 0.283 56.694 56.400 0.020 0.000 1.716 84 E CB -2.467 27.243 29.700 0.016 0.000 1.365 84 E HN 0.511 8.881 8.360 0.017 0.000 0.469 85 N N 0.271 119.001 118.700 0.050 0.000 2.301 85 N HA -0.085 4.687 4.740 0.053 0.000 0.247 85 N C -1.202 174.274 175.510 -0.058 0.000 1.347 85 N CA 0.232 53.328 53.050 0.077 0.000 0.844 85 N CB 1.126 39.733 38.487 0.200 0.000 1.332 85 N HN 0.047 8.345 8.380 0.039 0.106 0.494 86 H N -1.888 117.047 119.070 -0.225 0.000 2.826 86 H HA -0.380 4.040 4.556 -0.226 0.000 0.306 86 H C -2.563 172.384 175.328 -0.635 0.000 1.235 86 H CA 1.653 57.469 56.048 -0.387 0.000 1.150 86 H CB -1.559 27.938 29.762 -0.443 0.000 1.409 86 H HN -0.278 7.999 8.280 -0.006 0.000 0.420 87 Y N -4.874 115.344 120.300 -0.135 0.000 2.571 87 Y HA 0.242 4.755 4.550 -0.200 -0.083 0.341 87 Y C -1.775 174.031 175.900 -0.157 0.000 1.076 87 Y CA -1.013 56.993 58.100 -0.156 0.000 1.029 87 Y CB 3.428 41.815 38.460 -0.122 0.000 1.308 87 Y HN -0.959 7.270 8.280 -0.085 0.000 0.461 88 N N 0.707 119.433 118.700 0.043 0.000 2.456 88 N HA 0.399 5.032 4.740 -0.178 0.000 0.296 88 N C -1.066 174.277 175.510 -0.278 0.000 1.102 88 N CA -0.481 52.475 53.050 -0.157 0.000 0.924 88 N CB 2.819 41.224 38.487 -0.137 0.000 1.186 88 N HN 1.155 9.494 8.380 0.147 0.130 0.492 89 T N 2.885 117.141 114.554 -0.496 0.000 2.861 89 T HA 0.426 4.683 4.350 -0.155 0.000 0.287 89 T C -1.599 172.764 174.700 -0.563 0.000 1.003 89 T CA -0.673 61.208 62.100 -0.366 0.000 0.977 89 T CB 2.453 71.197 68.868 -0.207 0.000 0.996 89 T HN 1.065 8.911 8.240 -0.489 0.100 0.448 90 Y N 4.350 124.783 120.300 0.222 0.000 2.326 90 Y HA 0.714 5.613 4.550 0.155 -0.256 0.329 90 Y C -0.316 175.770 175.900 0.311 0.000 0.973 90 Y CA -1.640 56.570 58.100 0.183 0.000 1.162 90 Y CB 2.083 40.545 38.460 0.003 0.000 1.147 90 Y HN 0.527 8.962 8.280 0.259 0.000 0.456 91 I N 5.232 126.046 120.570 0.407 0.000 2.312 91 I HA 0.023 4.533 4.170 0.566 0.000 0.291 91 I C 0.142 176.554 176.117 0.491 0.000 1.031 91 I CA -0.529 61.028 61.300 0.429 0.000 1.293 91 I CB 1.043 39.167 38.000 0.206 0.000 1.403 91 I HN 0.770 9.060 8.210 0.316 0.109 0.484 92 S N 9.083 125.149 115.700 0.609 0.000 3.355 92 S HA -0.018 4.527 4.470 -0.126 -0.151 0.293 92 S C 1.178 175.851 174.600 0.121 0.000 1.197 92 S CA -0.230 58.135 58.200 0.276 0.000 1.117 92 S CB -2.054 61.389 63.200 0.406 0.000 1.587 92 S HN 0.521 9.249 8.310 0.696 0.000 0.536 93 K N 6.272 126.691 120.400 0.032 0.000 2.189 93 K HA -0.493 3.868 4.320 0.068 0.000 0.207 93 K C 1.254 177.824 176.600 -0.049 0.000 1.046 93 K CA 3.633 59.928 56.287 0.014 0.000 0.928 93 K CB -0.262 32.232 32.500 -0.010 0.000 0.720 93 K HN 0.069 8.305 8.250 0.020 0.026 0.458 94 K N -3.049 117.271 120.400 -0.133 0.000 2.218 94 K HA -0.272 3.918 4.320 -0.217 0.000 0.205 94 K C 1.538 177.906 176.600 -0.387 0.000 1.046 94 K CA 2.089 58.234 56.287 -0.236 0.000 0.933 94 K CB -0.207 32.144 32.500 -0.248 0.000 0.728 94 K HN -0.444 7.670 8.250 -0.190 0.022 0.454 95 H N -5.793 113.295 119.070 0.029 0.000 2.916 95 H HA 0.241 4.778 4.556 -0.032 0.000 0.262 95 H C -0.612 174.738 175.328 0.037 0.000 1.178 95 H CA -0.550 55.524 56.048 0.043 0.000 1.090 95 H CB 1.766 31.650 29.762 0.205 0.000 1.657 95 H HN 0.349 8.532 8.280 0.115 0.166 0.601 96 A N 0.719 123.625 122.820 0.144 0.000 1.986 96 A HA -0.266 4.220 4.320 0.276 0.000 0.220 96 A C 1.768 179.391 177.584 0.065 0.000 1.171 96 A CA 3.125 55.258 52.037 0.160 0.000 0.640 96 A CB -0.330 18.745 19.000 0.124 0.000 0.811 96 A HN -0.379 7.674 8.150 0.097 0.155 0.451 97 E N -1.073 119.117 120.200 -0.018 0.000 2.171 97 E HA -0.307 4.021 4.350 -0.037 0.000 0.197 97 E C 1.556 178.074 176.600 -0.136 0.000 0.997 97 E CA 2.446 58.805 56.400 -0.069 0.000 0.810 97 E CB -0.616 29.026 29.700 -0.098 0.000 0.738 97 E HN 0.342 8.660 8.360 -0.026 0.026 0.467 98 K N -3.938 116.297 120.400 -0.275 0.000 2.387 98 K HA 0.088 4.176 4.320 -0.387 0.000 0.198 98 K C -0.836 175.534 176.600 -0.384 0.000 1.022 98 K CA -0.718 55.238 56.287 -0.552 0.000 1.128 98 K CB -0.130 31.571 32.500 -1.333 0.000 0.853 98 K HN -0.324 7.646 8.250 -0.237 0.138 0.523 99 N N -2.628 116.070 118.700 -0.005 0.000 2.758 99 N HA -0.384 4.648 4.740 0.402 -0.051 0.248 99 N C -2.175 173.654 175.510 0.532 0.000 1.076 99 N CA 1.507 54.760 53.050 0.338 0.000 0.696 99 N CB -0.805 37.922 38.487 0.400 0.000 0.979 99 N HN 0.014 8.172 8.380 0.006 0.225 0.550 100 W N -3.690 117.738 121.300 0.212 0.000 2.429 100 W HA 0.257 4.963 4.660 -0.219 -0.178 0.314 100 W C -0.780 175.875 176.519 0.226 0.000 1.062 100 W CA -3.125 54.244 57.345 0.039 0.000 1.211 100 W CB -0.210 29.276 29.460 0.043 0.000 1.305 100 W HN -0.910 7.490 8.180 0.367 0.000 0.476 101 F N 0.647 120.826 119.950 0.382 0.000 2.539 101 F HA 0.449 5.293 4.527 0.402 -0.075 0.328 101 F C -0.776 175.191 175.800 0.278 0.000 1.148 101 F CA -2.593 55.607 58.000 0.333 0.000 0.940 101 F CB 1.720 40.881 39.000 0.268 0.000 1.194 101 F HN -0.444 7.523 8.300 -0.555 0.000 0.438 102 V N 3.805 123.982 119.914 0.438 0.000 3.050 102 V HA -0.353 3.894 4.120 0.212 0.000 0.283 102 V C -1.315 174.995 176.094 0.361 0.000 1.384 102 V CA 1.351 63.820 62.300 0.281 0.000 1.419 102 V CB 0.922 32.729 31.823 -0.026 0.000 0.820 102 V HN 0.021 8.557 8.190 0.577 0.000 0.463 103 G N 5.908 114.829 108.800 0.201 0.000 2.719 103 G HA2 0.340 4.429 3.960 0.215 0.000 0.298 103 G HA3 0.340 4.292 3.960 -0.013 0.000 0.298 103 G C -2.794 172.175 174.900 0.114 0.000 1.433 103 G CA -1.176 44.008 45.100 0.139 0.000 1.034 103 G HN -0.011 8.344 8.290 0.108 0.000 0.517 104 L N -1.989 119.336 121.223 0.170 0.000 2.303 104 L HA 0.607 4.981 4.340 0.056 0.000 0.266 104 L C -0.764 176.121 176.870 0.025 0.000 1.011 104 L CA -2.002 52.903 54.840 0.108 0.000 0.818 104 L CB 2.901 45.067 42.059 0.180 0.000 1.326 104 L HN -0.246 8.115 8.230 0.218 0.000 0.435 105 K N 0.678 121.073 120.400 -0.007 0.000 2.292 105 K HA 0.217 4.496 4.320 -0.068 0.000 0.270 105 K C 0.305 176.858 176.600 -0.079 0.000 1.062 105 K CA -1.726 54.529 56.287 -0.054 0.000 0.916 105 K CB 0.153 32.616 32.500 -0.062 0.000 1.166 105 K HN 0.770 8.883 8.250 0.002 0.138 0.458 106 K N 4.613 124.949 120.400 -0.107 0.000 2.107 106 K HA -0.525 3.726 4.320 -0.115 0.000 0.211 106 K C -0.626 175.713 176.600 -0.435 0.000 1.049 106 K CA 3.750 59.909 56.287 -0.213 0.000 0.927 106 K CB -0.038 32.337 32.500 -0.208 0.000 0.714 106 K HN 0.440 8.637 8.250 -0.089 0.000 0.452 107 N N -5.142 113.361 118.700 -0.329 0.000 2.453 107 N HA 0.034 4.545 4.740 -0.382 0.000 0.270 107 N C -1.004 174.428 175.510 -0.130 0.000 1.195 107 N CA -0.817 52.063 53.050 -0.283 0.000 0.902 107 N CB -1.813 36.548 38.487 -0.211 0.000 1.186 107 N HN -0.269 7.963 8.380 -0.229 0.010 0.510 108 G N -0.560 108.179 108.800 -0.101 0.000 2.920 108 G HA2 0.115 4.048 3.960 -0.046 0.000 0.215 108 G HA3 0.115 4.042 3.960 -0.055 0.000 0.215 108 G C -1.190 173.692 174.900 -0.029 0.000 1.523 108 G CA 0.110 45.177 45.100 -0.055 0.000 0.667 108 G HN 0.078 8.135 8.290 -0.118 0.162 1.029 109 S N -1.316 114.370 115.700 -0.023 0.000 2.438 109 S HA -0.009 4.471 4.470 0.017 0.000 0.287 109 S C -1.950 172.658 174.600 0.013 0.000 0.789 109 S CA 0.281 58.485 58.200 0.006 0.000 1.342 109 S CB 1.116 64.324 63.200 0.013 0.000 1.659 109 S HN 0.122 8.284 8.310 -0.037 0.126 0.428 110 C N 2.056 121.374 119.300 0.030 0.000 2.383 110 C HA 0.180 4.666 4.460 0.042 0.000 0.350 110 C C -1.164 173.841 174.990 0.024 0.000 1.173 110 C CA -0.871 58.167 59.018 0.033 0.000 1.645 110 C CB -1.188 26.568 27.740 0.026 0.000 2.221 110 C HN 0.528 8.779 8.230 0.036 0.000 0.528 111 K N 2.990 123.389 120.400 -0.001 0.000 2.675 111 K HA 0.072 4.441 4.320 -0.020 -0.061 0.274 111 K C -1.661 174.896 176.600 -0.072 0.000 1.444 111 K CA 0.311 56.584 56.287 -0.024 0.000 0.925 111 K CB -0.883 31.612 32.500 -0.007 0.000 1.401 111 K HN -0.081 8.166 8.250 -0.006 0.000 0.504 112 R N 0.739 121.175 120.500 -0.107 0.000 2.559 112 R HA 0.282 4.522 4.340 -0.167 0.000 0.448 112 R C 0.978 177.110 176.300 -0.280 0.000 0.953 112 R CA -0.926 55.075 56.100 -0.166 0.000 1.086 112 R CB 0.483 30.704 30.300 -0.131 0.000 1.491 112 R HN 0.178 8.394 8.270 -0.090 0.000 0.597 113 G N 2.306 110.902 108.800 -0.340 0.000 2.469 113 G HA2 -0.186 3.559 3.960 -0.475 0.000 0.219 113 G HA3 -0.186 3.613 3.960 -0.578 -0.185 0.219 113 G C -1.243 172.985 174.900 -1.120 0.000 1.150 113 G CA 2.840 47.580 45.100 -0.602 0.000 0.763 113 G HN 0.477 8.535 8.290 -0.249 0.082 0.561 114 P HA -0.038 3.657 4.420 -1.209 0.000 0.242 114 P C -0.771 176.243 177.300 -0.476 0.000 1.197 114 P CA 0.468 63.090 63.100 -0.796 0.000 0.765 114 P CB -0.236 31.225 31.700 -0.399 0.000 0.936 115 R N -3.511 116.733 120.500 -0.426 0.000 2.629 115 R HA 0.300 4.527 4.340 -0.187 0.000 0.408 115 R C -0.523 175.622 176.300 -0.259 0.000 1.057 115 R CA -1.254 54.694 56.100 -0.253 0.000 1.119 115 R CB 0.286 30.479 30.300 -0.178 0.000 1.403 115 R HN -0.193 7.576 8.270 -0.482 0.212 0.576 116 T N 0.303 114.622 114.554 -0.392 0.000 3.766 116 T HA 0.100 4.238 4.350 -0.353 0.000 0.327 116 T C -1.554 172.817 174.700 -0.548 0.000 1.595 116 T CA -0.087 61.745 62.100 -0.446 0.000 1.204 116 T CB -0.651 67.936 68.868 -0.469 0.000 1.245 116 T HN -0.485 7.330 8.240 -0.570 0.082 0.875 117 H N 4.455 123.294 119.070 -0.385 0.000 3.766 117 H HA 0.204 4.594 4.556 -0.276 0.000 0.346 117 H C -0.609 174.787 175.328 0.114 0.000 1.689 117 H CA -1.587 54.380 56.048 -0.136 0.000 1.205 117 H CB 3.809 33.592 29.762 0.036 0.000 1.575 117 H HN -0.481 7.680 8.280 -0.118 0.048 0.704 118 Y N 0.850 121.101 120.300 -0.081 0.000 2.735 118 Y HA -0.080 4.481 4.550 0.019 0.000 0.354 118 Y C -0.881 175.033 175.900 0.024 0.000 1.288 118 Y CA 0.442 58.526 58.100 -0.026 0.000 1.836 118 Y CB -1.585 36.821 38.460 -0.089 0.000 1.920 118 Y HN 0.270 8.454 8.280 -0.159 0.000 0.438 119 G N 0.748 109.503 108.800 -0.076 0.000 2.803 119 G HA2 0.095 4.003 3.960 -0.086 0.000 0.212 119 G HA3 0.095 4.046 3.960 -0.014 0.000 0.212 119 G C -1.196 173.620 174.900 -0.141 0.000 1.407 119 G CA 0.915 45.968 45.100 -0.080 0.000 0.624 119 G HN -0.236 7.936 8.290 -0.083 0.068 1.024 120 Q N 2.174 121.894 119.800 -0.134 0.000 2.323 120 Q HA 0.104 4.356 4.340 -0.147 0.000 0.257 120 Q C 0.550 176.425 176.000 -0.209 0.000 1.022 120 Q CA -0.860 54.848 55.803 -0.158 0.000 0.919 120 Q CB -0.377 28.273 28.738 -0.148 0.000 1.220 120 Q HN -0.056 8.151 8.270 -0.104 0.000 0.427 121 K N 6.323 126.584 120.400 -0.232 0.000 2.366 121 K HA -0.303 3.833 4.320 -0.306 0.000 0.198 121 K C 1.534 177.917 176.600 -0.360 0.000 1.044 121 K CA 1.674 57.787 56.287 -0.290 0.000 0.973 121 K CB -0.299 32.043 32.500 -0.263 0.000 0.767 121 K HN 0.681 8.811 8.250 -0.200 0.000 0.475 122 A N -2.468 120.163 122.820 -0.314 0.000 2.139 122 A HA -0.143 3.955 4.320 -0.369 0.000 0.221 122 A C 2.030 179.232 177.584 -0.636 0.000 1.159 122 A CA 2.363 54.180 52.037 -0.366 0.000 0.662 122 A CB -1.077 17.793 19.000 -0.217 0.000 0.796 122 A HN 0.218 8.177 8.150 -0.245 0.044 0.463 123 I N -3.355 116.887 120.570 -0.547 0.000 2.493 123 I HA -0.271 3.429 4.170 -0.783 0.000 0.254 123 I C 0.232 175.769 176.117 -0.966 0.000 1.160 123 I CA 2.357 63.267 61.300 -0.650 0.000 1.445 123 I CB 0.191 38.130 38.000 -0.101 0.000 1.086 123 I HN -0.887 7.033 8.210 -0.370 0.068 0.433 124 L N 0.841 121.624 121.223 -0.734 0.000 2.404 124 L HA 0.073 4.319 4.340 -0.375 -0.130 0.277 124 L C -1.066 175.404 176.870 -0.668 0.000 1.184 124 L CA -1.202 53.286 54.840 -0.587 0.000 1.013 124 L CB -2.841 38.901 42.059 -0.527 0.000 1.318 124 L HN -0.216 7.487 8.230 -0.627 0.152 0.435 125 F N 2.159 122.044 119.950 -0.108 0.000 2.418 125 F HA -0.025 4.516 4.527 -0.125 -0.089 0.341 125 F C -0.847 174.992 175.800 0.064 0.000 1.120 125 F CA -0.269 57.706 58.000 -0.043 0.000 1.232 125 F CB 0.981 40.035 39.000 0.089 0.000 1.175 125 F HN 0.377 8.490 8.300 -0.311 0.000 0.569 126 L N 2.060 123.355 121.223 0.119 0.000 2.277 126 L HA 0.579 4.958 4.340 0.064 0.000 0.284 126 L C -2.377 174.425 176.870 -0.114 0.000 1.028 126 L CA -4.063 50.763 54.840 -0.023 0.000 0.835 126 L CB 2.716 44.682 42.059 -0.156 0.000 1.215 126 L HN 1.270 9.344 8.230 -0.051 0.125 0.425 127 P HA 0.415 5.043 4.420 0.095 -0.151 0.288 127 P C -1.267 176.070 177.300 0.061 0.000 1.267 127 P CA -1.167 61.968 63.100 0.058 0.000 0.815 127 P CB 1.259 33.008 31.700 0.081 0.000 0.989 128 L N 0.341 121.629 121.223 0.108 0.000 3.059 128 L HA 0.420 4.815 4.340 0.091 0.000 0.298 128 L C -1.473 175.434 176.870 0.061 0.000 1.304 128 L CA -1.835 53.069 54.840 0.107 0.000 0.855 128 L CB -0.116 42.047 42.059 0.174 0.000 1.266 128 L HN 0.608 8.804 8.230 0.121 0.107 0.572 129 P HA 0.116 4.541 4.420 0.009 0.000 0.281 129 P C -0.263 177.054 177.300 0.029 0.000 1.249 129 P CA -1.481 61.632 63.100 0.023 0.000 0.810 129 P CB 0.889 32.599 31.700 0.017 0.000 1.008 130 V N -0.588 119.340 119.914 0.024 0.000 2.287 130 V HA 0.115 4.274 4.120 0.065 0.000 0.246 130 V C -0.446 175.681 176.094 0.055 0.000 1.165 130 V CA -0.902 61.432 62.300 0.057 0.000 1.088 130 V CB -2.189 29.696 31.823 0.103 0.000 1.242 130 V HN 0.094 8.285 8.190 0.003 0.000 0.497 131 S N 7.740 123.471 115.700 0.052 0.000 2.617 131 S HA -0.029 4.463 4.470 0.036 0.000 0.255 131 S C 0.436 175.074 174.600 0.064 0.000 1.318 131 S CA 0.170 58.398 58.200 0.047 0.000 0.978 131 S CB 0.386 63.609 63.200 0.039 0.000 0.961 131 S HN -0.374 7.966 8.310 0.050 0.000 0.582 132 S N 1.473 117.205 115.700 0.053 0.000 2.514 132 S HA 0.139 4.655 4.470 0.077 0.000 0.179 132 S C -1.284 173.341 174.600 0.042 0.000 1.409 132 S CA -0.377 57.858 58.200 0.058 0.000 1.138 132 S CB -0.250 62.982 63.200 0.054 0.000 1.217 132 S HN 0.169 8.504 8.310 0.042 0.000 0.493 133 D N 0.000 120.424 120.400 0.040 0.000 6.856 133 D HA 0.000 4.656 4.640 0.027 0.000 0.175 133 D CA 0.000 54.018 54.000 0.030 0.000 0.868 133 D CB 0.000 40.817 40.800 0.029 0.000 0.688 133 D HN 0.000 8.348 8.370 0.046 0.050 0.683