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 3kah_1_A DATA FIRST_RESID 7 DATA SEQUENCE LPPGWEKAMS RSSGRVYYFN HITNASQWER PSXXXXXXXX XXXXEPARVR DATA SEQUENCE CSHLLVKHSQ SRRPSSWRQE KITRTKEEAL ELINGYIQKI KSGEEDFESL DATA SEQUENCE ASQFSDCSSA KARGDLGAFS RGQMQKPFED ASFALRTGEM SGPVFTDSGI DATA SEQUENCE HIILRTE 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 7 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 7 L C 0.000 176.905 176.870 0.059 0.000 1.165 7 L CA 0.000 54.852 54.840 0.019 0.000 0.813 7 L CB 0.000 42.108 42.059 0.083 0.000 0.961 8 P HA 0.418 4.838 4.420 -0.000 0.000 0.276 8 P C -2.690 174.756 177.300 0.244 0.000 1.252 8 P CA -1.488 61.705 63.100 0.156 0.000 0.802 8 P CB -0.228 31.563 31.700 0.152 0.000 1.035 9 P HA 0.083 4.503 4.420 -0.000 0.000 0.261 9 P C 0.945 178.210 177.300 -0.058 0.000 1.183 9 P CA 1.498 64.630 63.100 0.054 0.000 0.761 9 P CB -0.106 31.619 31.700 0.042 0.000 0.785 10 G N 1.075 109.768 108.800 -0.178 0.000 2.241 10 G HA2 -0.222 3.739 3.960 0.002 0.000 0.244 10 G HA3 -0.222 3.739 3.960 0.002 0.000 0.244 10 G C -0.317 174.156 174.900 -0.710 0.000 0.998 10 G CA -0.635 44.101 45.100 -0.607 0.000 0.621 10 G HN 0.402 8.692 8.290 -0.000 0.000 0.519 11 W N 1.561 122.683 121.300 -0.298 0.000 2.313 11 W HA 0.705 5.366 4.660 0.002 0.000 0.328 11 W C 0.446 176.779 176.519 -0.310 0.000 1.197 11 W CA -0.376 56.799 57.345 -0.283 0.000 1.235 11 W CB 0.826 30.213 29.460 -0.122 0.000 1.158 11 W HN -0.023 8.157 8.180 -0.000 0.000 0.578 12 E N 1.746 121.811 120.200 -0.226 0.000 2.383 12 E HA 0.274 4.625 4.350 0.002 0.000 0.275 12 E C -1.293 175.115 176.600 -0.320 0.000 0.918 12 E CA -1.259 54.930 56.400 -0.352 0.000 0.764 12 E CB 2.514 31.796 29.700 -0.698 0.000 1.252 12 E HN 0.311 8.671 8.360 -0.000 0.000 0.449 13 K N 0.633 120.878 120.400 -0.258 0.000 2.110 13 K HA 0.768 5.089 4.320 0.002 0.000 0.263 13 K C -0.938 175.478 176.600 -0.307 0.000 0.975 13 K CA -0.325 55.688 56.287 -0.457 0.000 0.895 13 K CB 1.351 33.607 32.500 -0.408 0.000 1.060 13 K HN 0.598 8.848 8.250 -0.000 0.000 0.448 14 A N 2.470 125.009 122.820 -0.469 0.000 2.568 14 A HA 0.667 4.988 4.320 0.002 0.000 0.291 14 A C -1.848 175.493 177.584 -0.404 0.000 1.159 14 A CA -0.822 50.986 52.037 -0.382 0.000 0.679 14 A CB 1.498 20.256 19.000 -0.403 0.000 1.285 14 A HN 0.632 8.782 8.150 -0.000 0.000 0.428 15 M N 0.989 120.496 119.600 -0.155 0.000 2.253 15 M HA 0.590 5.071 4.480 0.002 0.000 0.314 15 M C -0.307 176.166 176.300 0.288 0.000 1.019 15 M CA -0.725 54.615 55.300 0.066 0.000 0.932 15 M CB 1.547 34.179 32.600 0.052 0.000 1.606 15 M HN 0.864 9.154 8.290 -0.000 0.000 0.430 16 S N 4.255 120.227 115.700 0.453 0.000 2.452 16 S HA 0.389 4.861 4.470 0.002 0.000 0.284 16 S C 1.063 175.807 174.600 0.240 0.000 1.171 16 S CA -0.433 58.021 58.200 0.424 0.000 1.064 16 S CB 0.588 64.086 63.200 0.497 0.000 0.967 16 S HN 0.864 9.174 8.310 -0.000 0.000 0.484 17 R N 2.967 123.566 120.500 0.166 0.000 2.073 17 R HA -0.071 4.270 4.340 0.002 0.000 0.234 17 R C 2.177 178.533 176.300 0.093 0.000 1.134 17 R CA 2.106 58.270 56.100 0.106 0.000 0.952 17 R CB -0.998 29.346 30.300 0.075 0.000 0.850 17 R HN 0.831 9.101 8.270 -0.000 0.000 0.433 18 S N 0.138 115.897 115.700 0.097 0.000 2.368 18 S HA -0.083 4.388 4.470 0.002 0.000 0.225 18 S C 2.076 176.719 174.600 0.071 0.000 1.030 18 S CA 1.690 59.935 58.200 0.076 0.000 0.999 18 S CB -0.151 63.094 63.200 0.075 0.000 0.844 18 S HN 0.250 8.560 8.310 -0.000 0.000 0.459 19 S N 0.393 116.155 115.700 0.104 0.000 2.439 19 S HA 0.393 4.864 4.470 0.002 0.000 0.224 19 S C 1.753 176.374 174.600 0.035 0.000 1.029 19 S CA 0.498 58.727 58.200 0.048 0.000 0.946 19 S CB -0.328 62.886 63.200 0.023 0.000 0.797 19 S HN 0.876 9.186 8.310 -0.000 0.000 0.504 20 G N 1.675 110.525 108.800 0.083 0.000 2.143 20 G HA2 -0.260 3.701 3.960 0.002 0.000 0.249 20 G HA3 -0.260 3.701 3.960 0.002 0.000 0.249 20 G C 0.030 174.978 174.900 0.079 0.000 0.981 20 G CA -0.032 45.109 45.100 0.069 0.000 0.665 20 G HN 0.437 8.727 8.290 -0.000 0.000 0.528 21 R N -0.310 120.264 120.500 0.123 0.000 2.664 21 R HA 0.627 4.968 4.340 0.002 0.000 0.286 21 R C 0.835 177.330 176.300 0.325 0.000 0.967 21 R CA -0.300 55.885 56.100 0.143 0.000 0.933 21 R CB 2.193 32.486 30.300 -0.012 0.000 1.146 21 R HN 0.546 8.816 8.270 -0.000 0.000 0.468 22 V N 0.675 120.734 119.914 0.242 0.000 3.051 22 V HA 0.370 4.491 4.120 0.002 0.000 0.306 22 V C -0.540 175.813 176.094 0.431 0.000 1.083 22 V CA -0.071 62.340 62.300 0.186 0.000 1.104 22 V CB 0.270 32.074 31.823 -0.032 0.000 1.027 22 V HN 0.821 9.011 8.190 -0.000 0.000 0.483 23 Y N 1.150 121.525 120.300 0.125 0.000 2.715 23 Y HA 0.861 5.413 4.550 0.005 0.000 0.331 23 Y C -1.591 174.271 175.900 -0.063 0.000 1.197 23 Y CA -1.876 56.327 58.100 0.172 0.000 1.079 23 Y CB 1.347 39.772 38.460 -0.057 0.000 1.298 23 Y HN 0.584 8.864 8.280 -0.000 0.000 0.477 24 Y N 1.292 121.787 120.300 0.325 0.000 2.499 24 Y HA 0.672 5.222 4.550 -0.000 0.000 0.347 24 Y C -0.890 175.373 175.900 0.604 0.000 0.987 24 Y CA -1.618 56.660 58.100 0.296 0.000 1.044 24 Y CB 2.135 40.696 38.460 0.169 0.000 1.245 24 Y HN 0.663 8.943 8.280 -0.000 0.000 0.461 25 F N 0.012 120.275 119.950 0.522 0.000 2.601 25 F HA 0.589 5.119 4.527 0.005 0.000 0.309 25 F C -1.464 174.299 175.800 -0.062 0.000 1.089 25 F CA -1.138 57.029 58.000 0.278 0.000 0.940 25 F CB 1.685 40.816 39.000 0.219 0.000 1.273 25 F HN 0.384 8.684 8.300 -0.000 0.000 0.450 26 N N 1.387 119.803 118.700 -0.473 0.000 2.417 26 N HA 0.181 4.922 4.740 0.002 0.000 0.274 26 N C 0.044 175.365 175.510 -0.315 0.000 0.987 26 N CA -0.391 52.121 53.050 -0.897 0.000 0.912 26 N CB 0.952 38.494 38.487 -1.574 0.000 1.177 26 N HN 1.014 9.394 8.380 -0.000 0.000 0.490 27 H N 2.733 121.743 119.070 -0.100 0.000 2.551 27 H HA 0.255 4.811 4.556 0.001 0.000 0.266 27 H C 1.324 176.647 175.328 -0.009 0.000 0.977 27 H CA 0.428 56.519 56.048 0.073 0.000 1.163 27 H CB 0.153 30.005 29.762 0.150 0.000 1.381 27 H HN 0.501 8.781 8.280 -0.000 0.000 0.581 28 I N 0.669 121.158 120.570 -0.135 0.000 2.494 28 I HA -0.097 4.075 4.170 0.002 0.000 0.250 28 I C 2.022 178.104 176.117 -0.059 0.000 1.112 28 I CA 1.450 62.727 61.300 -0.040 0.000 1.438 28 I CB -0.076 37.866 38.000 -0.097 0.000 1.111 28 I HN 0.480 8.690 8.210 -0.000 0.000 0.431 29 T N -3.289 111.171 114.554 -0.158 0.000 3.037 29 T HA 0.149 4.500 4.350 0.002 0.000 0.251 29 T C 0.747 175.414 174.700 -0.055 0.000 1.079 29 T CA 0.331 62.357 62.100 -0.124 0.000 1.067 29 T CB -0.332 68.420 68.868 -0.193 0.000 0.948 29 T HN 0.360 8.600 8.240 -0.000 0.000 0.496 30 N N 0.946 119.625 118.700 -0.036 0.000 2.753 30 N HA -0.147 4.594 4.740 0.002 0.000 0.251 30 N C 0.168 175.694 175.510 0.026 0.000 1.097 30 N CA 0.249 53.324 53.050 0.042 0.000 0.786 30 N CB -1.676 36.873 38.487 0.103 0.000 1.137 30 N HN 0.839 9.219 8.380 -0.000 0.000 0.566 31 A N 0.574 123.352 122.820 -0.070 0.000 2.466 31 A HA 0.579 4.900 4.320 0.002 0.000 0.238 31 A C 0.736 178.393 177.584 0.121 0.000 1.074 31 A CA 0.831 52.868 52.037 -0.000 0.000 0.774 31 A CB 0.434 19.412 19.000 -0.037 0.000 1.015 31 A HN 0.642 8.792 8.150 -0.000 0.000 0.498 32 S N 0.778 116.599 115.700 0.201 0.000 2.537 32 S HA 0.704 5.176 4.470 0.002 0.000 0.270 32 S C -1.117 173.580 174.600 0.161 0.000 1.142 32 S CA -0.649 57.713 58.200 0.270 0.000 0.870 32 S CB 1.482 64.776 63.200 0.156 0.000 1.112 32 S HN 1.361 9.671 8.310 -0.000 0.000 0.466 33 Q N 0.479 120.383 119.800 0.173 0.000 2.594 33 Q HA 0.343 4.684 4.340 0.002 0.000 0.278 33 Q C -1.016 175.027 176.000 0.071 0.000 0.961 33 Q CA -1.143 54.682 55.803 0.038 0.000 0.844 33 Q CB 0.201 29.024 28.738 0.142 0.000 1.475 33 Q HN 0.698 8.968 8.270 -0.000 0.000 0.389 34 W N 0.818 122.268 121.300 0.251 0.000 2.402 34 W HA -0.004 4.656 4.660 0.001 0.000 0.286 34 W C 0.199 176.892 176.519 0.290 0.000 1.221 34 W CA 0.594 58.108 57.345 0.283 0.000 1.257 34 W CB 0.365 29.927 29.460 0.170 0.000 1.120 34 W HN 0.585 8.765 8.180 -0.000 0.000 0.551 35 E N 0.270 120.659 120.200 0.316 0.000 2.283 35 E HA 0.193 4.545 4.350 0.002 0.000 0.271 35 E C -0.070 176.302 176.600 -0.381 0.000 1.031 35 E CA -0.775 55.661 56.400 0.061 0.000 0.868 35 E CB 0.550 30.259 29.700 0.015 0.000 1.094 35 E HN -0.146 8.214 8.360 -0.000 0.000 0.401 36 R N 3.257 123.353 120.500 -0.674 0.000 2.449 36 R HA 0.121 4.462 4.340 0.002 0.000 0.296 36 R C -1.955 173.874 176.300 -0.785 0.000 1.047 36 R CA -1.291 54.071 56.100 -1.230 0.000 1.018 36 R CB 0.145 30.007 30.300 -0.729 0.000 0.962 36 R HN 0.375 8.645 8.270 -0.000 0.000 0.428 37 P HA 0.107 4.527 4.420 -0.000 0.000 0.272 37 P C -0.821 176.178 177.300 -0.503 0.000 1.223 37 P CA -0.158 62.477 63.100 -0.775 0.000 0.784 37 P CB 1.550 32.433 31.700 -1.362 0.000 0.923 52 P HA 0.227 4.647 4.420 -0.000 0.000 0.272 52 P C 0.630 178.030 177.300 0.168 0.000 1.240 52 P CA 0.072 63.233 63.100 0.101 0.000 0.791 52 P CB 0.944 32.669 31.700 0.041 0.000 0.978 53 A N 2.485 125.367 122.820 0.103 0.000 1.849 53 A HA -0.151 4.171 4.320 0.002 0.000 0.217 53 A C 1.212 178.914 177.584 0.196 0.000 1.202 53 A CA 1.323 53.425 52.037 0.108 0.000 0.629 53 A CB -0.458 18.576 19.000 0.058 0.000 0.834 53 A HN 0.674 8.824 8.150 -0.000 0.000 0.447 54 R N -1.605 118.962 120.500 0.111 0.000 2.778 54 R HA 0.536 4.878 4.340 0.002 0.000 0.277 54 R C -0.996 175.175 176.300 -0.215 0.000 0.977 54 R CA -0.266 55.850 56.100 0.027 0.000 0.950 54 R CB 2.203 32.495 30.300 -0.013 0.000 1.165 54 R HN 0.387 8.657 8.270 -0.000 0.000 0.474 55 V N -1.163 118.397 119.914 -0.590 0.000 2.960 55 V HA 0.656 4.777 4.120 0.002 0.000 0.315 55 V C -0.578 175.088 176.094 -0.713 0.000 1.087 55 V CA -1.113 60.740 62.300 -0.745 0.000 0.982 55 V CB 2.050 33.209 31.823 -1.107 0.000 1.039 55 V HN 0.730 8.920 8.190 -0.000 0.000 0.437 56 R N 1.242 121.481 120.500 -0.434 0.000 2.437 56 R HA 0.773 5.114 4.340 0.002 0.000 0.310 56 R C -1.608 174.600 176.300 -0.154 0.000 0.955 56 R CA -0.226 55.721 56.100 -0.255 0.000 0.851 56 R CB 1.416 31.639 30.300 -0.127 0.000 1.161 56 R HN 0.993 9.263 8.270 -0.000 0.000 0.446 57 C N 1.734 121.054 119.300 0.033 0.000 2.712 57 C HA 0.570 5.031 4.460 0.002 0.000 0.308 57 C C -0.257 174.853 174.990 0.201 0.000 1.201 57 C CA -0.589 58.504 59.018 0.124 0.000 1.554 57 C CB 2.275 30.187 27.740 0.288 0.000 2.117 57 C HN 0.830 9.060 8.230 -0.000 0.000 0.480 58 S N 0.031 115.811 115.700 0.134 0.000 2.651 58 S HA 0.752 5.223 4.470 0.002 0.000 0.291 58 S C -0.660 174.223 174.600 0.473 0.000 1.141 58 S CA -0.466 57.894 58.200 0.267 0.000 1.027 58 S CB 1.002 64.306 63.200 0.174 0.000 1.043 58 S HN 0.984 9.294 8.310 -0.000 0.000 0.530 59 H N -0.805 118.561 119.070 0.494 0.000 2.960 59 H HA 0.789 5.346 4.556 0.002 0.000 0.338 59 H C -1.562 174.054 175.328 0.481 0.000 1.261 59 H CA -1.240 55.192 56.048 0.640 0.000 1.136 59 H CB 1.013 31.178 29.762 0.672 0.000 1.875 59 H HN 0.504 8.784 8.280 -0.000 0.000 0.550 60 L N 2.431 123.718 121.223 0.105 0.000 2.406 60 L HA 0.446 4.787 4.340 0.002 0.000 0.272 60 L C -1.823 174.927 176.870 -0.200 0.000 0.980 60 L CA -1.242 53.441 54.840 -0.260 0.000 0.831 60 L CB 1.644 43.456 42.059 -0.411 0.000 1.253 60 L HN 0.659 8.889 8.230 -0.000 0.000 0.406 61 L N 6.142 127.167 121.223 -0.329 0.000 2.307 61 L HA 0.623 4.965 4.340 0.002 0.000 0.284 61 L C -1.222 175.549 176.870 -0.165 0.000 1.023 61 L CA -0.209 54.469 54.840 -0.271 0.000 0.810 61 L CB 1.866 43.776 42.059 -0.247 0.000 1.231 61 L HN 0.349 8.579 8.230 -0.000 0.000 0.423 62 V N 5.692 125.527 119.914 -0.131 0.000 2.334 62 V HA 0.426 4.547 4.120 0.002 0.000 0.281 62 V C 0.237 176.277 176.094 -0.091 0.000 1.016 62 V CA -0.806 61.457 62.300 -0.061 0.000 0.832 62 V CB 1.043 32.875 31.823 0.015 0.000 0.999 62 V HN 0.752 8.942 8.190 -0.000 0.000 0.439 63 K N 3.411 123.738 120.400 -0.120 0.000 2.120 63 K HA 0.564 4.885 4.320 0.002 0.000 0.245 63 K C -0.294 176.242 176.600 -0.106 0.000 1.024 63 K CA -0.426 55.747 56.287 -0.190 0.000 0.906 63 K CB 0.657 33.044 32.500 -0.188 0.000 1.051 63 K HN 0.974 9.224 8.250 -0.000 0.000 0.491 64 H N -3.330 115.720 119.070 -0.033 0.000 2.959 64 H HA 0.201 4.759 4.556 0.002 0.000 0.296 64 H C 0.384 175.707 175.328 -0.008 0.000 1.421 64 H CA -0.716 55.321 56.048 -0.019 0.000 1.206 64 H CB 0.722 30.483 29.762 -0.001 0.000 1.891 64 H HN 0.444 8.724 8.280 -0.000 0.000 0.573 65 S N -1.206 114.608 115.700 0.190 0.000 2.481 65 S HA -0.126 4.345 4.470 0.002 0.000 0.231 65 S C 0.902 175.573 174.600 0.117 0.000 0.996 65 S CA 1.030 59.290 58.200 0.100 0.000 0.942 65 S CB -0.369 62.877 63.200 0.076 0.000 0.768 65 S HN 0.679 8.989 8.310 -0.000 0.000 0.520 66 Q N 1.087 121.052 119.800 0.275 0.000 2.282 66 Q HA 0.310 4.652 4.340 0.002 0.000 0.206 66 Q C -0.177 175.871 176.000 0.080 0.000 0.878 66 Q CA -0.254 55.668 55.803 0.199 0.000 0.944 66 Q CB 0.419 29.305 28.738 0.247 0.000 1.100 66 Q HN 0.408 8.678 8.270 -0.000 0.000 0.509 67 S N 1.221 116.797 115.700 -0.207 0.000 2.561 67 S HA -0.082 4.389 4.470 0.002 0.000 0.294 67 S C 1.152 175.701 174.600 -0.085 0.000 1.294 67 S CA -0.010 58.028 58.200 -0.270 0.000 1.055 67 S CB 0.828 63.814 63.200 -0.357 0.000 0.819 67 S HN 0.404 8.714 8.310 -0.000 0.000 0.503 68 R N 2.346 122.818 120.500 -0.047 0.000 2.096 68 R HA -0.090 4.252 4.340 0.002 0.000 0.240 68 R C 0.815 177.101 176.300 -0.023 0.000 1.139 68 R CA 1.439 57.530 56.100 -0.015 0.000 0.952 68 R CB 0.045 30.345 30.300 -0.001 0.000 0.854 68 R HN 0.507 8.777 8.270 -0.000 0.000 0.436 69 R N 1.061 121.539 120.500 -0.038 0.000 2.396 69 R HA 0.266 4.607 4.340 0.002 0.000 0.292 69 R C -2.340 173.930 176.300 -0.050 0.000 1.240 69 R CA -1.932 54.149 56.100 -0.031 0.000 1.270 69 R CB 1.523 31.812 30.300 -0.018 0.000 1.108 69 R HN 0.163 8.433 8.270 -0.000 0.000 0.573 70 P HA 0.081 4.501 4.420 -0.000 0.000 0.230 70 P C -0.960 176.308 177.300 -0.053 0.000 1.791 70 P CA 0.205 63.267 63.100 -0.063 0.000 1.020 70 P CB 0.539 32.212 31.700 -0.045 0.000 1.977 71 S N 0.511 116.177 115.700 -0.057 0.000 2.558 71 S HA 0.617 5.089 4.470 0.002 0.000 0.277 71 S C -0.949 173.618 174.600 -0.056 0.000 1.143 71 S CA -0.282 57.889 58.200 -0.050 0.000 0.865 71 S CB 1.115 64.300 63.200 -0.026 0.000 1.102 71 S HN 0.362 8.672 8.310 -0.000 0.000 0.454 72 S N 3.416 119.068 115.700 -0.079 0.000 2.776 72 S HA 0.536 5.007 4.470 0.002 0.000 0.292 72 S C 0.889 175.461 174.600 -0.048 0.000 1.187 72 S CA -0.500 57.653 58.200 -0.077 0.000 0.834 72 S CB 0.230 63.301 63.200 -0.214 0.000 1.199 72 S HN 1.269 9.579 8.310 -0.000 0.000 0.514 73 W N 0.999 122.289 121.300 -0.015 0.000 2.424 73 W HA -0.001 4.660 4.660 0.002 0.000 0.264 73 W C 1.093 177.605 176.519 -0.011 0.000 1.229 73 W CA 0.831 58.168 57.345 -0.014 0.000 1.208 73 W CB -0.833 28.616 29.460 -0.019 0.000 1.127 73 W HN 0.654 8.834 8.180 -0.000 0.000 0.588 74 R N 0.376 120.392 120.500 -0.806 0.000 2.140 74 R HA 0.137 4.478 4.340 0.002 0.000 0.213 74 R C 0.575 176.686 176.300 -0.315 0.000 1.059 74 R CA 0.780 56.416 56.100 -0.774 0.000 1.000 74 R CB -0.006 29.688 30.300 -1.009 0.000 0.910 74 R HN 0.159 8.429 8.270 -0.000 0.000 0.455 75 Q N -0.349 119.313 119.800 -0.230 0.000 2.281 75 Q HA 0.091 4.433 4.340 0.002 0.000 0.263 75 Q C -0.355 175.593 176.000 -0.088 0.000 0.989 75 Q CA -0.315 55.411 55.803 -0.129 0.000 0.852 75 Q CB 2.429 31.090 28.738 -0.128 0.000 1.337 75 Q HN -0.062 8.208 8.270 -0.000 0.000 0.418 76 E N 1.707 121.877 120.200 -0.049 0.000 2.153 76 E HA -0.109 4.243 4.350 0.002 0.000 0.194 76 E C -0.238 176.343 176.600 -0.032 0.000 0.988 76 E CA 1.284 57.666 56.400 -0.029 0.000 0.811 76 E CB 0.457 30.150 29.700 -0.013 0.000 0.746 76 E HN 0.320 8.680 8.360 -0.000 0.000 0.466 77 K N 0.771 121.149 120.400 -0.037 0.000 2.463 77 K HA 0.246 4.567 4.320 0.002 0.000 0.255 77 K C -0.825 175.750 176.600 -0.042 0.000 0.942 77 K CA -0.465 55.802 56.287 -0.033 0.000 0.814 77 K CB 1.019 33.506 32.500 -0.022 0.000 1.122 77 K HN -0.163 8.087 8.250 -0.000 0.000 0.425 78 I N 4.988 125.530 120.570 -0.046 0.000 2.352 78 I HA 0.085 4.256 4.170 0.002 0.000 0.290 78 I C 1.104 177.208 176.117 -0.023 0.000 1.036 78 I CA -0.106 61.166 61.300 -0.047 0.000 1.336 78 I CB 1.152 39.113 38.000 -0.065 0.000 1.407 78 I HN 0.842 9.052 8.210 -0.000 0.000 0.497 79 T N 2.268 116.813 114.554 -0.016 0.000 3.004 79 T HA 0.113 4.465 4.350 0.002 0.000 0.266 79 T C 0.771 175.475 174.700 0.007 0.000 0.986 79 T CA -0.536 61.562 62.100 -0.003 0.000 0.902 79 T CB 0.095 68.957 68.868 -0.010 0.000 1.118 79 T HN 0.653 8.893 8.240 -0.000 0.000 0.522 80 R N 2.441 122.945 120.500 0.008 0.000 2.590 80 R HA 0.384 4.726 4.340 0.002 0.000 0.274 80 R C 0.182 176.513 176.300 0.051 0.000 1.061 80 R CA -0.188 55.921 56.100 0.015 0.000 1.081 80 R CB -0.269 30.033 30.300 0.003 0.000 0.984 80 R HN 0.220 8.490 8.270 -0.000 0.000 0.448 81 T N -0.609 113.960 114.554 0.025 0.000 2.860 81 T HA 0.067 4.418 4.350 0.002 0.000 0.299 81 T C 1.083 175.775 174.700 -0.013 0.000 1.045 81 T CA -0.656 61.452 62.100 0.013 0.000 1.071 81 T CB 1.343 70.203 68.868 -0.014 0.000 0.985 81 T HN 0.823 9.063 8.240 -0.000 0.000 0.537 82 K N 0.596 120.913 120.400 -0.140 0.000 2.089 82 K HA -0.262 4.060 4.320 0.002 0.000 0.210 82 K C 2.186 178.721 176.600 -0.109 0.000 1.048 82 K CA 2.119 58.196 56.287 -0.349 0.000 0.926 82 K CB -0.202 32.010 32.500 -0.480 0.000 0.714 82 K HN 0.892 9.142 8.250 -0.000 0.000 0.448 83 E N 0.524 120.687 120.200 -0.063 0.000 2.051 83 E HA -0.231 4.121 4.350 0.002 0.000 0.192 83 E C 1.702 178.284 176.600 -0.029 0.000 0.991 83 E CA 1.502 57.885 56.400 -0.028 0.000 0.799 83 E CB 0.047 29.730 29.700 -0.029 0.000 0.748 83 E HN 0.386 8.746 8.360 -0.000 0.000 0.449 84 E N -0.039 120.140 120.200 -0.034 0.000 2.077 84 E HA -0.191 4.160 4.350 0.002 0.000 0.193 84 E C 1.983 178.551 176.600 -0.052 0.000 0.989 84 E CA 0.966 57.341 56.400 -0.043 0.000 0.800 84 E CB -0.120 29.559 29.700 -0.035 0.000 0.746 84 E HN 0.366 8.726 8.360 -0.000 0.000 0.452 85 A N 0.914 123.720 122.820 -0.024 0.000 1.969 85 A HA -0.129 4.192 4.320 0.002 0.000 0.218 85 A C 2.095 179.649 177.584 -0.050 0.000 1.169 85 A CA 0.729 52.755 52.037 -0.017 0.000 0.635 85 A CB -0.359 18.683 19.000 0.068 0.000 0.810 85 A HN 0.207 8.357 8.150 -0.000 0.000 0.445 86 L N 0.168 121.371 121.223 -0.033 0.000 2.083 86 L HA -0.133 4.208 4.340 0.002 0.000 0.209 86 L C 2.177 179.011 176.870 -0.060 0.000 1.083 86 L CA 2.491 57.316 54.840 -0.024 0.000 0.752 86 L CB -0.615 41.486 42.059 0.071 0.000 0.899 86 L HN 0.584 8.814 8.230 -0.000 0.000 0.433 87 E N -0.702 119.451 120.200 -0.078 0.000 2.072 87 E HA -0.209 4.142 4.350 0.002 0.000 0.191 87 E C 2.283 178.763 176.600 -0.200 0.000 0.985 87 E CA 1.247 57.580 56.400 -0.112 0.000 0.801 87 E CB -0.137 29.502 29.700 -0.101 0.000 0.750 87 E HN 0.557 8.917 8.360 -0.000 0.000 0.452 88 L N 0.879 121.957 121.223 -0.242 0.000 2.012 88 L HA -0.242 4.099 4.340 0.002 0.000 0.210 88 L C 2.582 179.104 176.870 -0.580 0.000 1.073 88 L CA 0.795 55.358 54.840 -0.461 0.000 0.748 88 L CB -0.392 41.462 42.059 -0.343 0.000 0.891 88 L HN 0.288 8.518 8.230 -0.000 0.000 0.431 89 I N 0.048 120.481 120.570 -0.228 0.000 2.179 89 I HA -0.287 3.885 4.170 0.002 0.000 0.242 89 I C 2.294 178.371 176.117 -0.066 0.000 1.088 89 I CA 1.449 62.716 61.300 -0.055 0.000 1.357 89 I CB -1.201 36.784 38.000 -0.025 0.000 1.051 89 I HN 0.385 8.595 8.210 -0.000 0.000 0.409 90 N N 1.251 119.896 118.700 -0.091 0.000 2.094 90 N HA -0.152 4.589 4.740 0.002 0.000 0.191 90 N C 1.939 177.398 175.510 -0.086 0.000 1.023 90 N CA 1.710 54.723 53.050 -0.061 0.000 0.857 90 N CB -0.751 37.702 38.487 -0.056 0.000 1.013 90 N HN 0.436 8.816 8.380 -0.000 0.000 0.426 91 G N -0.196 108.486 108.800 -0.196 0.000 2.421 91 G HA2 -0.234 3.728 3.960 0.002 0.000 0.216 91 G HA3 -0.234 3.728 3.960 0.002 0.000 0.216 91 G C 1.416 176.234 174.900 -0.137 0.000 1.171 91 G CA 0.578 45.546 45.100 -0.220 0.000 0.775 91 G HN 0.394 8.684 8.290 -0.000 0.000 0.543 92 Y N 0.560 120.816 120.300 -0.073 0.000 2.097 92 Y HA -0.131 4.420 4.550 0.002 0.000 0.282 92 Y C 2.868 178.758 175.900 -0.018 0.000 1.152 92 Y CA 0.640 58.701 58.100 -0.064 0.000 1.136 92 Y CB -0.288 38.114 38.460 -0.095 0.000 0.975 92 Y HN 0.090 8.370 8.280 -0.000 0.000 0.498 93 I N 0.351 121.013 120.570 0.152 0.000 2.113 93 I HA -0.447 3.725 4.170 0.002 0.000 0.242 93 I C 2.411 178.584 176.117 0.093 0.000 1.064 93 I CA 1.729 63.101 61.300 0.119 0.000 1.320 93 I CB -0.652 37.402 38.000 0.090 0.000 1.028 93 I HN 0.388 8.598 8.210 -0.000 0.000 0.406 94 Q N 0.512 120.347 119.800 0.057 0.000 2.112 94 Q HA -0.259 4.082 4.340 0.002 0.000 0.206 94 Q C 2.247 178.285 176.000 0.064 0.000 0.987 94 Q CA 1.657 57.488 55.803 0.047 0.000 0.858 94 Q CB -0.176 28.572 28.738 0.016 0.000 0.905 94 Q HN 0.505 8.775 8.270 -0.000 0.000 0.420 95 K N 0.192 120.639 120.400 0.078 0.000 2.103 95 K HA -0.073 4.249 4.320 0.002 0.000 0.204 95 K C 2.009 178.669 176.600 0.100 0.000 1.052 95 K CA 0.876 57.217 56.287 0.089 0.000 0.945 95 K CB 0.004 32.571 32.500 0.111 0.000 0.722 95 K HN 0.207 8.457 8.250 -0.000 0.000 0.443 96 I N 1.164 121.805 120.570 0.118 0.000 2.286 96 I HA -0.247 3.924 4.170 0.002 0.000 0.245 96 I C 2.126 178.312 176.117 0.116 0.000 1.104 96 I CA 1.278 62.658 61.300 0.133 0.000 1.397 96 I CB -0.078 38.032 38.000 0.183 0.000 1.072 96 I HN 0.052 8.262 8.210 -0.000 0.000 0.417 97 K N 0.523 120.987 120.400 0.106 0.000 2.155 97 K HA -0.095 4.226 4.320 0.002 0.000 0.203 97 K C 2.202 178.853 176.600 0.085 0.000 1.052 97 K CA 1.643 57.988 56.287 0.095 0.000 0.948 97 K CB -0.138 32.415 32.500 0.089 0.000 0.728 97 K HN 0.367 8.617 8.250 -0.000 0.000 0.448 98 S N -0.465 115.282 115.700 0.078 0.000 2.515 98 S HA 0.016 4.488 4.470 0.002 0.000 0.231 98 S C 1.540 176.179 174.600 0.065 0.000 0.987 98 S CA 0.727 58.968 58.200 0.068 0.000 0.936 98 S CB -0.014 63.223 63.200 0.060 0.000 0.766 98 S HN 0.451 8.761 8.310 -0.000 0.000 0.528 99 G N 0.985 109.828 108.800 0.072 0.000 2.184 99 G HA2 -0.350 3.611 3.960 0.002 0.000 0.264 99 G HA3 -0.350 3.611 3.960 0.002 0.000 0.264 99 G C 0.568 175.506 174.900 0.063 0.000 0.975 99 G CA 0.575 45.715 45.100 0.066 0.000 0.642 99 G HN 0.551 8.841 8.290 -0.000 0.000 0.536 100 E N 0.041 120.279 120.200 0.064 0.000 2.070 100 E HA -0.066 4.285 4.350 0.002 0.000 0.197 100 E C 0.923 177.565 176.600 0.070 0.000 1.004 100 E CA 1.511 57.948 56.400 0.062 0.000 0.805 100 E CB 0.031 29.768 29.700 0.062 0.000 0.744 100 E HN 0.651 9.011 8.360 -0.000 0.000 0.451 101 E N 0.680 120.929 120.200 0.082 0.000 2.343 101 E HA 0.172 4.523 4.350 0.002 0.000 0.270 101 E C -1.280 175.374 176.600 0.089 0.000 0.895 101 E CA -0.532 55.920 56.400 0.086 0.000 0.767 101 E CB 1.825 31.588 29.700 0.105 0.000 1.248 101 E HN 0.113 8.473 8.360 -0.000 0.000 0.440 102 D N -0.475 119.976 120.400 0.085 0.000 2.268 102 D HA 0.159 4.800 4.640 0.002 0.000 0.249 102 D C 0.806 177.188 176.300 0.138 0.000 1.008 102 D CA -0.692 53.378 54.000 0.117 0.000 0.939 102 D CB 0.912 41.775 40.800 0.105 0.000 1.170 102 D HN 0.333 8.703 8.370 -0.000 0.000 0.468 103 F N 0.741 120.715 119.950 0.040 0.000 2.045 103 F HA -0.280 4.248 4.527 0.003 0.000 0.297 103 F C 1.954 177.764 175.800 0.016 0.000 1.114 103 F CA 2.009 60.030 58.000 0.035 0.000 1.207 103 F CB 0.013 39.040 39.000 0.044 0.000 0.964 103 F HN 0.432 8.732 8.300 -0.000 0.000 0.486 104 E N -0.416 119.984 120.200 0.335 0.000 2.110 104 E HA -0.201 4.150 4.350 0.002 0.000 0.193 104 E C 2.386 179.013 176.600 0.046 0.000 0.988 104 E CA 1.379 57.911 56.400 0.220 0.000 0.804 104 E CB -0.540 29.253 29.700 0.155 0.000 0.745 104 E HN 0.380 8.740 8.360 -0.000 0.000 0.458 105 S N -0.022 115.691 115.700 0.022 0.000 2.355 105 S HA -0.066 4.405 4.470 0.002 0.000 0.222 105 S C 1.863 176.400 174.600 -0.105 0.000 1.031 105 S CA 0.705 58.884 58.200 -0.034 0.000 0.993 105 S CB -0.190 63.009 63.200 -0.003 0.000 0.859 105 S HN 0.209 8.519 8.310 -0.000 0.000 0.453 106 L N 1.018 122.179 121.223 -0.105 0.000 2.201 106 L HA 0.003 4.345 4.340 0.002 0.000 0.212 106 L C 2.968 179.691 176.870 -0.245 0.000 1.105 106 L CA 1.025 55.788 54.840 -0.128 0.000 0.775 106 L CB -0.689 41.267 42.059 -0.171 0.000 0.913 106 L HN 0.463 8.693 8.230 -0.000 0.000 0.440 107 A N -0.655 121.997 122.820 -0.280 0.000 1.897 107 A HA -0.144 4.177 4.320 0.002 0.000 0.215 107 A C 2.505 180.022 177.584 -0.112 0.000 1.181 107 A CA 1.680 53.579 52.037 -0.230 0.000 0.620 107 A CB -0.503 18.395 19.000 -0.170 0.000 0.821 107 A HN 0.313 8.463 8.150 -0.000 0.000 0.443 108 S N -0.000 115.631 115.700 -0.114 0.000 2.387 108 S HA -0.228 4.243 4.470 0.002 0.000 0.230 108 S C 2.045 176.556 174.600 -0.147 0.000 1.035 108 S CA 1.871 59.996 58.200 -0.126 0.000 1.014 108 S CB -0.289 62.833 63.200 -0.131 0.000 0.836 108 S HN 0.755 9.065 8.310 -0.000 0.000 0.466 109 Q N -1.307 118.303 119.800 -0.316 0.000 2.339 109 Q HA 0.208 4.550 4.340 0.002 0.000 0.205 109 Q C 0.873 176.586 176.000 -0.478 0.000 0.925 109 Q CA 0.725 56.191 55.803 -0.561 0.000 0.898 109 Q CB 0.116 28.121 28.738 -1.222 0.000 1.013 109 Q HN 0.592 8.862 8.270 -0.000 0.000 0.504 110 F N -0.592 119.360 119.950 0.003 0.000 2.767 110 F HA 0.249 4.777 4.527 0.002 0.000 0.323 110 F C 0.796 176.530 175.800 -0.110 0.000 1.091 110 F CA -0.664 57.277 58.000 -0.098 0.000 1.192 110 F CB 1.022 39.852 39.000 -0.283 0.000 1.056 110 F HN -0.202 8.098 8.300 -0.000 0.000 0.571 111 S N 1.000 116.759 115.700 0.099 0.000 2.549 111 S HA -0.006 4.465 4.470 0.002 0.000 0.283 111 S C 0.897 175.561 174.600 0.107 0.000 1.320 111 S CA -0.359 57.859 58.200 0.030 0.000 1.058 111 S CB 0.359 63.547 63.200 -0.019 0.000 0.882 111 S HN 0.154 8.464 8.310 -0.000 0.000 0.498 112 D N 2.579 122.955 120.400 -0.039 0.000 2.336 112 D HA 0.061 4.702 4.640 0.002 0.000 0.229 112 D C 0.376 176.702 176.300 0.044 0.000 1.061 112 D CA 0.213 54.149 54.000 -0.105 0.000 0.875 112 D CB -0.191 40.529 40.800 -0.134 0.000 0.904 112 D HN 0.419 8.789 8.370 -0.000 0.000 0.525 113 C N 1.066 120.447 119.300 0.134 0.000 2.365 113 C HA 0.218 4.679 4.460 0.002 0.000 0.351 113 C C 2.225 177.382 174.990 0.278 0.000 1.240 113 C CA -0.408 58.717 59.018 0.179 0.000 2.062 113 C CB 0.689 28.530 27.740 0.168 0.000 2.387 113 C HN 0.307 8.537 8.230 -0.000 0.000 0.537 114 S N 2.550 118.377 115.700 0.212 0.000 2.500 114 S HA -0.157 4.315 4.470 0.002 0.000 0.239 114 S C 1.565 176.175 174.600 0.017 0.000 0.989 114 S CA 1.364 59.632 58.200 0.114 0.000 0.951 114 S CB -0.575 62.667 63.200 0.071 0.000 0.759 114 S HN 1.142 9.452 8.310 -0.000 0.000 0.523 115 S N 1.728 117.478 115.700 0.084 0.000 2.555 115 S HA 0.261 4.733 4.470 0.002 0.000 0.230 115 S C 1.897 176.513 174.600 0.026 0.000 0.978 115 S CA 0.392 58.635 58.200 0.071 0.000 0.934 115 S CB -0.571 62.730 63.200 0.168 0.000 0.766 115 S HN 0.679 8.989 8.310 -0.000 0.000 0.533 116 A N 3.565 126.387 122.820 0.003 0.000 1.927 116 A HA -0.241 4.081 4.320 0.002 0.000 0.220 116 A C 2.198 179.677 177.584 -0.175 0.000 1.185 116 A CA 1.984 53.987 52.037 -0.058 0.000 0.639 116 A CB -0.871 18.137 19.000 0.012 0.000 0.820 116 A HN 0.883 9.033 8.150 -0.000 0.000 0.451 117 K N -0.709 119.528 120.400 -0.271 0.000 2.362 117 K HA 0.210 4.532 4.320 0.002 0.000 0.200 117 K C 1.146 177.668 176.600 -0.130 0.000 1.046 117 K CA 1.130 57.263 56.287 -0.257 0.000 0.952 117 K CB -0.277 32.040 32.500 -0.304 0.000 0.753 117 K HN 0.307 8.557 8.250 -0.000 0.000 0.466 118 A N 1.681 124.459 122.820 -0.070 0.000 2.577 118 A HA 0.292 4.613 4.320 0.002 0.000 0.280 118 A C -0.109 177.484 177.584 0.015 0.000 1.331 118 A CA -0.547 51.478 52.037 -0.019 0.000 0.935 118 A CB -0.359 18.647 19.000 0.010 0.000 1.082 118 A HN 0.402 8.552 8.150 -0.000 0.000 0.525 119 R N -1.933 118.565 120.500 -0.004 0.000 3.770 119 R HA -0.228 4.113 4.340 0.002 0.000 0.305 119 R C 1.110 177.479 176.300 0.114 0.000 1.184 119 R CA 0.767 56.888 56.100 0.033 0.000 0.823 119 R CB -2.186 28.140 30.300 0.044 0.000 1.285 119 R HN 1.690 9.960 8.270 -0.000 0.000 0.499 120 G N -0.121 108.747 108.800 0.113 0.000 2.179 120 G HA2 -0.373 3.588 3.960 0.002 0.000 0.260 120 G HA3 -0.373 3.588 3.960 0.002 0.000 0.260 120 G C -0.110 174.955 174.900 0.276 0.000 0.977 120 G CA 0.302 45.534 45.100 0.219 0.000 0.641 120 G HN 0.552 8.842 8.290 -0.000 0.000 0.533 121 D N -0.045 120.464 120.400 0.181 0.000 2.389 121 D HA 0.424 5.066 4.640 0.002 0.000 0.247 121 D C 1.469 177.861 176.300 0.154 0.000 1.128 121 D CA -0.146 53.948 54.000 0.158 0.000 0.884 121 D CB 0.452 41.309 40.800 0.094 0.000 1.194 121 D HN 0.128 8.498 8.370 -0.000 0.000 0.441 122 L N 2.691 124.017 121.223 0.171 0.000 2.766 122 L HA 0.359 4.700 4.340 0.002 0.000 0.242 122 L C 1.382 178.340 176.870 0.147 0.000 1.136 122 L CA 0.179 55.099 54.840 0.133 0.000 0.933 122 L CB -0.353 41.767 42.059 0.101 0.000 1.241 122 L HN 0.759 8.989 8.230 -0.000 0.000 0.522 123 G N 0.768 109.652 108.800 0.139 0.000 2.750 123 G HA2 -0.147 3.815 3.960 0.002 0.000 0.228 123 G HA3 -0.147 3.815 3.960 0.002 0.000 0.228 123 G C -0.134 174.866 174.900 0.166 0.000 1.367 123 G CA -0.409 44.760 45.100 0.115 0.000 0.871 123 G HN 0.406 8.696 8.290 -0.000 0.000 0.560 124 A N -0.302 122.574 122.820 0.093 0.000 2.340 124 A HA 0.936 5.258 4.320 0.002 0.000 0.268 124 A C -0.066 177.615 177.584 0.162 0.000 1.100 124 A CA 0.836 52.879 52.037 0.009 0.000 0.803 124 A CB 0.239 19.215 19.000 -0.039 0.000 1.043 124 A HN 2.149 10.299 8.150 -0.000 0.000 0.488 125 F N -0.177 119.800 119.950 0.044 0.000 2.662 125 F HA 0.769 5.297 4.527 0.003 0.000 0.312 125 F C 0.017 175.939 175.800 0.204 0.000 1.113 125 F CA -0.556 57.501 58.000 0.095 0.000 0.951 125 F CB 1.015 40.069 39.000 0.091 0.000 1.344 125 F HN 0.606 8.906 8.300 -0.000 0.000 0.462 126 S N 0.103 116.071 115.700 0.447 0.000 2.739 126 S HA 0.643 5.115 4.470 0.002 0.000 0.306 126 S C -0.530 174.297 174.600 0.377 0.000 1.115 126 S CA -1.282 57.157 58.200 0.398 0.000 0.985 126 S CB 1.374 64.688 63.200 0.189 0.000 1.133 126 S HN 0.782 9.092 8.310 -0.000 0.000 0.541 127 R N -0.016 120.506 120.500 0.036 0.000 2.623 127 R HA 0.408 4.749 4.340 0.002 0.000 0.271 127 R C 1.269 177.584 176.300 0.024 0.000 1.043 127 R CA 1.034 57.087 56.100 -0.079 0.000 1.083 127 R CB -0.013 30.102 30.300 -0.307 0.000 0.974 127 R HN 1.194 9.464 8.270 -0.000 0.000 0.436 128 G N 1.507 110.329 108.800 0.037 0.000 2.352 128 G HA2 -0.258 3.704 3.960 0.002 0.000 0.204 128 G HA3 -0.258 3.704 3.960 0.002 0.000 0.204 128 G C 0.807 175.725 174.900 0.030 0.000 1.004 128 G CA -0.021 45.095 45.100 0.026 0.000 0.648 128 G HN 0.587 8.877 8.290 -0.000 0.000 0.491 129 Q N -0.355 119.480 119.800 0.058 0.000 2.107 129 Q HA 0.337 4.678 4.340 0.002 0.000 0.195 129 Q C 1.310 177.257 176.000 -0.088 0.000 0.964 129 Q CA 0.625 56.429 55.803 0.002 0.000 0.833 129 Q CB 0.067 28.831 28.738 0.043 0.000 0.910 129 Q HN 0.450 8.720 8.270 -0.000 0.000 0.465 130 M N 1.489 121.005 119.600 -0.139 0.000 2.359 130 M HA 0.181 4.662 4.480 0.002 0.000 0.322 130 M C -0.048 176.206 176.300 -0.077 0.000 1.166 130 M CA -0.143 55.015 55.300 -0.236 0.000 1.067 130 M CB 0.737 33.050 32.600 -0.478 0.000 1.523 130 M HN 0.125 8.415 8.290 -0.000 0.000 0.467 131 Q N 1.063 120.813 119.800 -0.083 0.000 2.304 131 Q HA -0.121 4.221 4.340 0.002 0.000 0.315 131 Q C 0.667 176.714 176.000 0.079 0.000 1.075 131 Q CA 0.338 56.147 55.803 0.010 0.000 0.988 131 Q CB 0.353 29.107 28.738 0.027 0.000 1.146 131 Q HN 0.439 8.709 8.270 -0.000 0.000 0.383 132 K N 3.940 124.385 120.400 0.074 0.000 2.074 132 K HA -0.163 4.159 4.320 0.002 0.000 0.209 132 K C -0.937 175.731 176.600 0.113 0.000 1.048 132 K CA 1.837 58.176 56.287 0.086 0.000 0.926 132 K CB -1.019 31.517 32.500 0.059 0.000 0.713 132 K HN 0.409 8.659 8.250 -0.000 0.000 0.444 133 P HA -0.086 4.334 4.420 -0.000 0.000 0.217 133 P C 1.102 178.463 177.300 0.102 0.000 1.150 133 P CA 0.933 64.104 63.100 0.120 0.000 0.832 133 P CB -0.062 31.729 31.700 0.152 0.000 0.787 134 F N 0.830 120.758 119.950 -0.037 0.000 2.113 134 F HA -0.136 4.393 4.527 0.003 0.000 0.297 134 F C 2.397 178.217 175.800 0.033 0.000 1.103 134 F CA 1.446 59.379 58.000 -0.112 0.000 1.248 134 F CB -0.317 38.503 39.000 -0.299 0.000 0.999 134 F HN -0.135 8.165 8.300 -0.000 0.000 0.475 135 E N 0.275 120.696 120.200 0.368 0.000 2.033 135 E HA -0.303 4.049 4.350 0.002 0.000 0.199 135 E C 1.845 178.677 176.600 0.388 0.000 1.011 135 E CA 2.064 58.740 56.400 0.460 0.000 0.815 135 E CB -0.322 29.569 29.700 0.318 0.000 0.755 135 E HN 0.381 8.741 8.360 -0.000 0.000 0.451 136 D N 0.105 120.628 120.400 0.204 0.000 2.123 136 D HA -0.174 4.468 4.640 0.002 0.000 0.196 136 D C 1.833 178.196 176.300 0.105 0.000 0.992 136 D CA 1.512 55.600 54.000 0.146 0.000 0.833 136 D CB -0.460 40.391 40.800 0.085 0.000 0.954 136 D HN 0.354 8.724 8.370 -0.000 0.000 0.455 137 A N 0.629 123.459 122.820 0.016 0.000 1.877 137 A HA -0.170 4.152 4.320 0.002 0.000 0.216 137 A C 2.453 179.989 177.584 -0.079 0.000 1.186 137 A CA 2.134 54.127 52.037 -0.074 0.000 0.620 137 A CB -0.650 18.249 19.000 -0.168 0.000 0.822 137 A HN 0.208 8.358 8.150 -0.000 0.000 0.443 138 S N -0.450 115.200 115.700 -0.083 0.000 2.359 138 S HA -0.144 4.327 4.470 0.002 0.000 0.224 138 S C 1.550 176.058 174.600 -0.152 0.000 1.035 138 S CA 1.629 59.762 58.200 -0.112 0.000 1.018 138 S CB -0.611 62.618 63.200 0.048 0.000 0.876 138 S HN 0.517 8.827 8.310 -0.000 0.000 0.448 139 F N 1.608 121.550 119.950 -0.013 0.000 2.502 139 F HA 0.138 4.666 4.527 0.001 0.000 0.298 139 F C 2.332 178.115 175.800 -0.028 0.000 1.111 139 F CA 0.466 58.452 58.000 -0.023 0.000 1.445 139 F CB -0.401 38.602 39.000 0.005 0.000 1.081 139 F HN 0.198 8.498 8.300 -0.000 0.000 0.558 140 A N -0.229 122.644 122.820 0.088 0.000 2.072 140 A HA 0.149 4.471 4.320 0.002 0.000 0.216 140 A C 1.059 178.647 177.584 0.007 0.000 1.156 140 A CA 0.160 52.209 52.037 0.021 0.000 0.701 140 A CB -0.576 18.391 19.000 -0.054 0.000 0.816 140 A HN 0.178 8.328 8.150 -0.000 0.000 0.458 141 L N 0.644 121.851 121.223 -0.026 0.000 2.417 141 L HA 0.339 4.681 4.340 0.002 0.000 0.268 141 L C 0.427 177.284 176.870 -0.022 0.000 1.158 141 L CA -0.588 54.244 54.840 -0.013 0.000 0.819 141 L CB 0.548 42.569 42.059 -0.064 0.000 1.112 141 L HN 0.212 8.442 8.230 -0.000 0.000 0.458 142 R N 0.447 120.955 120.500 0.012 0.000 2.549 142 R HA 0.304 4.646 4.340 0.002 0.000 0.267 142 R C -0.234 176.034 176.300 -0.054 0.000 1.045 142 R CA -0.556 55.531 56.100 -0.021 0.000 1.115 142 R CB 0.628 30.928 30.300 -0.000 0.000 1.121 142 R HN 0.468 8.738 8.270 -0.000 0.000 0.543 143 T N 1.375 115.887 114.554 -0.070 0.000 2.819 143 T HA 0.191 4.542 4.350 0.002 0.000 0.282 143 T C 1.214 175.877 174.700 -0.063 0.000 1.013 143 T CA 1.983 64.035 62.100 -0.080 0.000 1.159 143 T CB -0.048 68.777 68.868 -0.071 0.000 1.007 143 T HN 0.777 9.017 8.240 -0.000 0.000 0.514 144 G N 3.384 112.140 108.800 -0.074 0.000 2.199 144 G HA2 -0.203 3.759 3.960 0.002 0.000 0.254 144 G HA3 -0.203 3.759 3.960 0.002 0.000 0.254 144 G C 0.028 174.898 174.900 -0.051 0.000 0.982 144 G CA 0.108 45.171 45.100 -0.062 0.000 0.632 144 G HN 0.686 8.976 8.290 -0.000 0.000 0.529 145 E N -0.143 120.031 120.200 -0.043 0.000 2.318 145 E HA 0.630 4.981 4.350 0.002 0.000 0.265 145 E C 0.103 176.686 176.600 -0.029 0.000 1.069 145 E CA -0.475 55.923 56.400 -0.004 0.000 0.893 145 E CB 1.115 30.841 29.700 0.043 0.000 1.076 145 E HN 0.342 8.702 8.360 -0.000 0.000 0.414 146 M N 1.763 121.372 119.600 0.015 0.000 2.456 146 M HA 0.229 4.711 4.480 0.002 0.000 0.324 146 M C -0.293 176.034 176.300 0.045 0.000 1.124 146 M CA -0.461 54.846 55.300 0.012 0.000 0.959 146 M CB 1.636 34.271 32.600 0.059 0.000 1.692 146 M HN 0.566 8.856 8.290 -0.000 0.000 0.444 147 S N 2.858 118.576 115.700 0.031 0.000 2.645 147 S HA 0.709 5.181 4.470 0.002 0.000 0.266 147 S C 0.323 174.965 174.600 0.070 0.000 1.258 147 S CA -0.295 57.919 58.200 0.023 0.000 0.990 147 S CB 1.105 64.297 63.200 -0.012 0.000 0.967 147 S HN 0.865 9.175 8.310 -0.000 0.000 0.556 148 G N 0.108 108.941 108.800 0.055 0.000 2.509 148 G HA2 0.531 4.492 3.960 0.002 0.000 0.269 148 G HA3 0.531 4.492 3.960 0.002 0.000 0.269 148 G C -2.877 172.074 174.900 0.085 0.000 1.416 148 G CA -1.816 43.330 45.100 0.077 0.000 1.052 148 G HN 0.625 8.915 8.290 -0.000 0.000 0.542 149 P HA 0.215 4.635 4.420 -0.000 0.000 0.262 149 P C -0.614 176.741 177.300 0.091 0.000 1.199 149 P CA 0.038 63.159 63.100 0.034 0.000 0.763 149 P CB 0.902 32.642 31.700 0.066 0.000 0.790 150 V N 5.713 125.661 119.914 0.057 0.000 2.487 150 V HA 0.352 4.473 4.120 0.002 0.000 0.298 150 V C -0.207 176.006 176.094 0.198 0.000 1.028 150 V CA -0.462 61.938 62.300 0.167 0.000 0.860 150 V CB 0.941 32.803 31.823 0.065 0.000 0.991 150 V HN 0.277 8.467 8.190 -0.000 0.000 0.427 151 F N 3.575 123.651 119.950 0.210 0.000 2.411 151 F HA 0.620 5.149 4.527 0.002 0.000 0.355 151 F C 0.926 176.880 175.800 0.256 0.000 1.117 151 F CA -0.278 57.865 58.000 0.239 0.000 1.139 151 F CB 1.631 40.722 39.000 0.151 0.000 1.120 151 F HN 0.615 8.915 8.300 -0.000 0.000 0.493 152 T N -1.946 112.876 114.554 0.446 0.000 2.807 152 T HA 0.316 4.667 4.350 0.002 0.000 0.277 152 T C 0.620 175.488 174.700 0.279 0.000 1.006 152 T CA -0.774 61.535 62.100 0.348 0.000 1.006 152 T CB 1.358 70.445 68.868 0.366 0.000 1.274 152 T HN 0.312 8.552 8.240 -0.000 0.000 0.569 153 D N 0.412 120.927 120.400 0.191 0.000 2.264 153 D HA 0.007 4.649 4.640 0.002 0.000 0.208 153 D C 2.106 178.454 176.300 0.081 0.000 0.966 153 D CA 0.942 55.021 54.000 0.131 0.000 0.864 153 D CB -0.247 40.606 40.800 0.087 0.000 0.933 153 D HN 0.490 8.860 8.370 -0.000 0.000 0.499 154 S N -0.671 115.090 115.700 0.101 0.000 2.436 154 S HA 0.267 4.738 4.470 0.002 0.000 0.228 154 S C 1.290 175.826 174.600 -0.105 0.000 1.014 154 S CA 0.727 58.938 58.200 0.019 0.000 0.950 154 S CB 0.650 63.899 63.200 0.080 0.000 0.784 154 S HN 0.494 8.804 8.310 -0.000 0.000 0.504 155 G N 0.448 109.219 108.800 -0.049 0.000 2.439 155 G HA2 0.212 4.173 3.960 0.002 0.000 0.186 155 G HA3 0.212 4.173 3.960 0.002 0.000 0.186 155 G C -1.768 173.112 174.900 -0.033 0.000 1.260 155 G CA -0.957 44.070 45.100 -0.122 0.000 1.020 155 G HN 0.179 8.469 8.290 -0.000 0.000 0.470 156 I N 1.884 122.350 120.570 -0.173 0.000 2.404 156 I HA 0.473 4.645 4.170 0.002 0.000 0.293 156 I C -0.303 175.658 176.117 -0.259 0.000 0.992 156 I CA -0.832 60.286 61.300 -0.303 0.000 1.149 156 I CB 1.788 39.525 38.000 -0.439 0.000 1.315 156 I HN 0.426 8.636 8.210 -0.000 0.000 0.446 157 H N 5.959 125.028 119.070 -0.001 0.000 2.621 157 H HA 0.608 5.165 4.556 0.003 0.000 0.360 157 H C -0.799 174.598 175.328 0.115 0.000 1.163 157 H CA -0.813 55.329 56.048 0.156 0.000 1.194 157 H CB 2.743 32.736 29.762 0.386 0.000 1.649 157 H HN 0.350 8.630 8.280 -0.000 0.000 0.532 158 I N 2.627 123.386 120.570 0.315 0.000 2.412 158 I HA 0.305 4.476 4.170 0.002 0.000 0.296 158 I C -0.164 176.251 176.117 0.496 0.000 0.987 158 I CA -0.509 60.992 61.300 0.337 0.000 1.180 158 I CB 1.550 39.753 38.000 0.338 0.000 1.340 158 I HN 0.245 8.455 8.210 -0.000 0.000 0.455 159 I N 6.145 126.895 120.570 0.300 0.000 2.569 159 I HA 0.454 4.625 4.170 0.002 0.000 0.296 159 I C -1.091 174.983 176.117 -0.072 0.000 1.028 159 I CA -0.843 60.548 61.300 0.152 0.000 1.082 159 I CB 2.323 40.226 38.000 -0.162 0.000 1.264 159 I HN 0.325 8.535 8.210 -0.000 0.000 0.429 160 L N 5.899 126.945 121.223 -0.296 0.000 2.376 160 L HA 0.516 4.857 4.340 0.002 0.000 0.275 160 L C -0.374 176.348 176.870 -0.247 0.000 0.987 160 L CA -0.322 54.259 54.840 -0.432 0.000 0.828 160 L CB 1.469 42.941 42.059 -0.978 0.000 1.249 160 L HN 0.579 8.809 8.230 -0.000 0.000 0.409 161 R N 2.224 122.616 120.500 -0.179 0.000 2.267 161 R HA 0.319 4.661 4.340 0.002 0.000 0.319 161 R C 0.516 176.729 176.300 -0.146 0.000 1.067 161 R CA 0.751 56.756 56.100 -0.158 0.000 0.936 161 R CB 0.844 31.044 30.300 -0.166 0.000 1.006 161 R HN 0.900 9.170 8.270 -0.000 0.000 0.452 162 T N -0.162 114.313 114.554 -0.131 0.000 3.023 162 T HA 0.212 4.563 4.350 0.002 0.000 0.249 162 T C 0.265 174.906 174.700 -0.098 0.000 1.050 162 T CA 0.050 62.088 62.100 -0.104 0.000 1.088 162 T CB 0.331 69.153 68.868 -0.077 0.000 0.946 162 T HN 0.621 8.861 8.240 -0.000 0.000 0.480 163 E N 0.000 120.125 120.200 -0.125 0.000 2.725 163 E HA 0.000 4.351 4.350 0.002 0.000 0.291 163 E CA 0.000 56.326 56.400 -0.123 0.000 0.976 163 E CB 0.000 29.638 29.700 -0.104 0.000 0.812 163 E HN 0.000 8.360 8.360 -0.000 0.000 0.440