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 3nxz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIIERLVGNL RDLNPLDFSV DHVDLEWFET RKKIARFKTR QGKDIAIRLK DATA SEQUENCE DAPKLGLSQG DILFKEEKEI IAVNILDSEV IHIQAKSVAE VAKICYEIGN DATA SEQUENCE RHAALYYGES QFEFKTPFEK PTLALLEKLG VQNRVLSSKL DSKERLTVS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.480 4.480 0.000 0.000 0.227 1 M C 0.000 176.331 176.300 0.051 0.000 1.140 1 M CA 0.000 55.324 55.300 0.040 0.000 0.988 1 M CB 0.000 32.636 32.600 0.059 0.000 1.302 2 I N 2.314 122.916 120.570 0.054 0.000 2.353 2 I HA 0.427 4.599 4.170 0.003 0.000 0.293 2 I C -0.502 175.659 176.117 0.075 0.000 0.992 2 I CA -0.525 60.808 61.300 0.054 0.000 1.268 2 I CB 0.718 38.740 38.000 0.036 0.000 1.387 2 I HN 0.565 8.775 8.210 0.000 0.000 0.478 3 I N 5.992 126.613 120.570 0.085 0.000 2.428 3 I HA 0.199 4.371 4.170 0.003 0.000 0.289 3 I C 1.356 177.513 176.117 0.066 0.000 1.019 3 I CA 0.419 61.776 61.300 0.096 0.000 1.351 3 I CB 0.756 38.832 38.000 0.127 0.000 1.412 3 I HN 0.535 8.745 8.210 0.000 0.000 0.513 4 E N 4.543 124.775 120.200 0.053 0.000 2.444 4 E HA 0.238 4.590 4.350 0.003 0.000 0.203 4 E C -0.035 176.583 176.600 0.030 0.000 0.847 4 E CA 0.284 56.706 56.400 0.037 0.000 1.142 4 E CB 0.717 30.434 29.700 0.028 0.000 1.125 4 E HN 0.483 8.843 8.360 0.000 0.000 0.521 5 R N 1.118 121.633 120.500 0.025 0.000 2.740 5 R HA 0.483 4.825 4.340 0.003 0.000 0.282 5 R C 0.023 176.333 176.300 0.016 0.000 0.969 5 R CA -0.782 55.329 56.100 0.017 0.000 0.918 5 R CB 1.623 31.926 30.300 0.006 0.000 1.175 5 R HN -0.059 8.211 8.270 0.000 0.000 0.464 6 L N 2.062 123.294 121.223 0.015 0.000 2.601 6 L HA -0.028 4.313 4.340 0.003 0.000 0.277 6 L C 0.736 177.601 176.870 -0.008 0.000 1.219 6 L CA 0.042 54.887 54.840 0.007 0.000 0.915 6 L CB 0.280 42.344 42.059 0.009 0.000 1.160 6 L HN 0.460 8.690 8.230 0.000 0.000 0.494 7 V N 3.460 123.361 119.914 -0.022 0.000 3.164 7 V HA 0.275 4.396 4.120 0.003 0.000 0.388 7 V C 1.145 177.215 176.094 -0.040 0.000 1.279 7 V CA 0.508 62.783 62.300 -0.041 0.000 1.426 7 V CB -1.189 30.591 31.823 -0.072 0.000 1.330 7 V HN 1.181 9.371 8.190 0.000 0.000 0.511 8 G N 1.032 109.817 108.800 -0.023 0.000 2.525 8 G HA2 -0.247 3.715 3.960 0.003 0.000 0.248 8 G HA3 -0.247 3.715 3.960 0.003 0.000 0.248 8 G C -0.336 174.552 174.900 -0.020 0.000 1.238 8 G CA 0.155 45.243 45.100 -0.020 0.000 0.926 8 G HN 0.636 8.926 8.290 0.000 0.000 0.574 9 N N -0.267 118.420 118.700 -0.021 0.000 2.264 9 N HA 0.407 5.148 4.740 0.003 0.000 0.288 9 N C 1.595 177.090 175.510 -0.025 0.000 1.094 9 N CA -0.312 52.729 53.050 -0.016 0.000 0.817 9 N CB 1.764 40.251 38.487 0.000 0.000 1.604 9 N HN 0.497 8.877 8.380 0.000 0.000 0.473 10 L N 2.565 123.773 121.223 -0.025 0.000 2.189 10 L HA -0.224 4.117 4.340 0.003 0.000 0.214 10 L C 2.574 179.444 176.870 0.001 0.000 1.097 10 L CA 1.284 56.109 54.840 -0.025 0.000 0.764 10 L CB -0.511 41.549 42.059 0.002 0.000 0.900 10 L HN 0.604 8.834 8.230 0.000 0.000 0.436 11 R N 1.504 122.009 120.500 0.008 0.000 2.119 11 R HA -0.185 4.157 4.340 0.003 0.000 0.246 11 R C 0.480 176.788 176.300 0.013 0.000 1.146 11 R CA 1.816 57.924 56.100 0.013 0.000 0.962 11 R CB -1.139 29.168 30.300 0.012 0.000 0.863 11 R HN 0.532 8.802 8.270 0.000 0.000 0.442 12 D N 2.706 123.111 120.400 0.007 0.000 2.541 12 D HA 0.147 4.788 4.640 0.003 0.000 0.231 12 D C 0.627 176.937 176.300 0.018 0.000 1.163 12 D CA 0.328 54.333 54.000 0.010 0.000 1.077 12 D CB 0.008 40.810 40.800 0.003 0.000 1.110 12 D HN 0.308 8.678 8.370 0.000 0.000 0.499 13 L N 1.792 123.034 121.223 0.032 0.000 2.640 13 L HA -0.144 4.198 4.340 0.003 0.000 0.300 13 L C 0.976 177.896 176.870 0.083 0.000 1.259 13 L CA 0.376 55.251 54.840 0.058 0.000 0.879 13 L CB -1.504 40.590 42.059 0.057 0.000 1.125 13 L HN 0.690 8.920 8.230 0.000 0.000 0.507 14 N N -0.575 118.220 118.700 0.158 0.000 2.753 14 N HA -0.097 4.645 4.740 0.003 0.000 0.252 14 N C -2.391 173.238 175.510 0.198 0.000 1.071 14 N CA 0.775 53.958 53.050 0.222 0.000 0.690 14 N CB -1.120 37.390 38.487 0.038 0.000 0.906 14 N HN 0.878 9.258 8.380 0.000 0.000 0.552 15 P HA 0.228 4.648 4.420 0.000 0.000 0.243 15 P C -0.635 176.745 177.300 0.133 0.000 1.672 15 P CA -0.465 62.708 63.100 0.123 0.000 1.000 15 P CB -0.092 31.648 31.700 0.067 0.000 1.562 16 L N -1.723 119.665 121.223 0.275 0.000 3.516 16 L HA -0.252 4.089 4.340 0.003 0.000 0.541 16 L C 0.572 177.487 176.870 0.075 0.000 1.005 16 L CA 0.935 55.947 54.840 0.288 0.000 1.063 16 L CB -2.677 39.553 42.059 0.285 0.000 0.909 16 L HN 0.114 8.344 8.230 0.000 0.000 0.647 17 D N -0.281 120.085 120.400 -0.057 0.000 2.235 17 D HA -0.248 4.394 4.640 0.003 0.000 0.173 17 D C 0.012 175.955 176.300 -0.595 0.000 1.522 17 D CA 2.372 56.178 54.000 -0.325 0.000 1.559 17 D CB -0.728 39.873 40.800 -0.332 0.000 1.362 17 D HN 0.533 8.903 8.370 0.000 0.000 0.511 18 F N -0.103 119.848 119.950 0.002 0.000 2.629 18 F HA 0.479 5.006 4.527 -0.000 0.000 0.316 18 F C 0.379 176.177 175.800 -0.004 0.000 1.081 18 F CA -0.535 57.464 58.000 -0.001 0.000 0.954 18 F CB 1.767 40.764 39.000 -0.005 0.000 1.337 18 F HN -0.143 8.157 8.300 0.000 0.000 0.474 19 S N 1.159 116.972 115.700 0.188 0.000 2.422 19 S HA 0.712 5.183 4.470 0.003 0.000 0.298 19 S C -1.125 173.517 174.600 0.071 0.000 1.118 19 S CA -0.534 57.725 58.200 0.100 0.000 1.083 19 S CB 0.709 63.948 63.200 0.064 0.000 0.971 19 S HN 0.424 8.734 8.310 0.000 0.000 0.478 20 V N 3.824 123.738 119.914 -0.000 0.000 2.384 20 V HA 0.390 4.512 4.120 0.003 0.000 0.287 20 V C -0.294 175.656 176.094 -0.240 0.000 1.020 20 V CA -0.723 61.487 62.300 -0.150 0.000 0.850 20 V CB 1.338 33.012 31.823 -0.249 0.000 0.987 20 V HN 0.953 9.143 8.190 0.000 0.000 0.436 21 D N 3.059 123.333 120.400 -0.210 0.000 2.274 21 D HA 0.321 4.962 4.640 0.003 0.000 0.239 21 D C -0.207 175.948 176.300 -0.241 0.000 1.104 21 D CA -0.153 53.746 54.000 -0.168 0.000 0.840 21 D CB 0.592 41.338 40.800 -0.090 0.000 1.100 21 D HN 0.638 9.008 8.370 0.000 0.000 0.477 22 H N 0.917 119.969 119.070 -0.030 0.000 2.482 22 H HA 0.506 5.065 4.556 0.005 0.000 0.344 22 H C -0.224 175.055 175.328 -0.082 0.000 1.151 22 H CA -0.783 55.234 56.048 -0.051 0.000 1.300 22 H CB 1.436 31.169 29.762 -0.049 0.000 1.494 22 H HN 0.053 8.333 8.280 0.000 0.000 0.542 23 V N 2.508 122.428 119.914 0.009 0.000 2.398 23 V HA 0.124 4.246 4.120 0.003 0.000 0.286 23 V C -0.428 175.551 176.094 -0.191 0.000 1.026 23 V CA -0.693 61.520 62.300 -0.144 0.000 0.868 23 V CB 1.447 33.120 31.823 -0.251 0.000 0.982 23 V HN 0.772 8.962 8.190 0.000 0.000 0.443 24 D N 5.319 125.583 120.400 -0.226 0.000 2.373 24 D HA 0.544 5.186 4.640 0.003 0.000 0.227 24 D C -0.493 175.648 176.300 -0.265 0.000 1.091 24 D CA 0.041 53.927 54.000 -0.191 0.000 0.840 24 D CB 1.703 42.438 40.800 -0.108 0.000 1.060 24 D HN 0.314 8.684 8.370 0.000 0.000 0.502 25 L N 1.835 122.907 121.223 -0.251 0.000 2.342 25 L HA 0.349 4.691 4.340 0.003 0.000 0.271 25 L C 0.838 177.560 176.870 -0.247 0.000 1.008 25 L CA -1.015 53.663 54.840 -0.271 0.000 0.818 25 L CB 1.872 43.776 42.059 -0.259 0.000 1.296 25 L HN 0.081 8.311 8.230 0.000 0.000 0.427 26 E N 1.602 121.570 120.200 -0.386 0.000 2.371 26 E HA -0.012 4.340 4.350 0.003 0.000 0.257 26 E C 0.586 176.832 176.600 -0.590 0.000 1.134 26 E CA -0.257 55.786 56.400 -0.594 0.000 0.919 26 E CB 0.933 29.875 29.700 -1.263 0.000 1.025 26 E HN 0.696 9.056 8.360 0.000 0.000 0.438 27 W N 1.840 122.868 121.300 -0.454 0.000 2.425 27 W HA -0.171 4.490 4.660 0.001 0.000 0.277 27 W C 1.267 177.740 176.519 -0.077 0.000 1.231 27 W CA 0.507 57.734 57.345 -0.197 0.000 1.248 27 W CB -0.846 28.559 29.460 -0.092 0.000 1.117 27 W HN 0.457 8.637 8.180 0.000 0.000 0.568 28 F N 1.059 120.514 119.950 -0.825 0.000 2.748 28 F HA 0.245 4.777 4.527 0.007 0.000 0.299 28 F C 1.576 177.228 175.800 -0.248 0.000 1.154 28 F CA 0.604 58.220 58.000 -0.640 0.000 1.446 28 F CB -1.071 37.342 39.000 -0.978 0.000 1.112 28 F HN -0.103 8.197 8.300 0.000 0.000 0.584 29 E N 0.581 120.580 120.200 -0.335 0.000 2.474 29 E HA -0.015 4.336 4.350 0.003 0.000 0.195 29 E C 1.557 178.150 176.600 -0.010 0.000 1.039 29 E CA 0.691 57.032 56.400 -0.099 0.000 0.881 29 E CB 0.004 29.618 29.700 -0.142 0.000 0.970 29 E HN 0.510 8.870 8.360 0.000 0.000 0.486 30 T N -1.422 113.124 114.554 -0.013 0.000 3.163 30 T HA 0.055 4.406 4.350 0.003 0.000 0.260 30 T C 1.621 176.359 174.700 0.063 0.000 1.156 30 T CA 0.300 62.419 62.100 0.031 0.000 1.072 30 T CB 0.051 68.955 68.868 0.059 0.000 0.937 30 T HN -0.062 8.178 8.240 0.000 0.000 0.528 31 R N -0.188 120.354 120.500 0.070 0.000 2.509 31 R HA 0.330 4.672 4.340 0.003 0.000 0.297 31 R C -0.184 176.155 176.300 0.064 0.000 0.951 31 R CA -0.288 55.854 56.100 0.070 0.000 1.103 31 R CB 0.461 30.805 30.300 0.074 0.000 1.283 31 R HN 0.286 8.556 8.270 0.000 0.000 0.534 32 K N 0.397 120.842 120.400 0.074 0.000 2.382 32 K HA 0.032 4.354 4.320 0.003 0.000 0.275 32 K C 0.543 177.182 176.600 0.064 0.000 1.009 32 K CA 0.326 56.652 56.287 0.066 0.000 0.970 32 K CB 0.882 33.429 32.500 0.078 0.000 0.934 32 K HN -0.074 8.176 8.250 0.000 0.000 0.479 33 K N 1.264 121.691 120.400 0.044 0.000 2.202 33 K HA 0.128 4.450 4.320 0.003 0.000 0.201 33 K C -0.008 176.613 176.600 0.035 0.000 1.051 33 K CA 0.574 56.885 56.287 0.040 0.000 0.977 33 K CB 0.316 32.833 32.500 0.029 0.000 0.792 33 K HN 0.336 8.586 8.250 0.000 0.000 0.469 34 I N 0.653 121.234 120.570 0.018 0.000 2.418 34 I HA 0.379 4.550 4.170 0.003 0.000 0.287 34 I C -0.915 175.181 176.117 -0.035 0.000 1.008 34 I CA -0.385 60.914 61.300 -0.002 0.000 1.104 34 I CB 2.068 40.061 38.000 -0.011 0.000 1.264 34 I HN 0.007 8.217 8.210 0.000 0.000 0.438 35 A N 5.585 128.364 122.820 -0.068 0.000 2.586 35 A HA 0.864 5.186 4.320 0.003 0.000 0.290 35 A C -1.300 176.119 177.584 -0.275 0.000 1.086 35 A CA -0.802 51.109 52.037 -0.211 0.000 0.665 35 A CB 1.638 20.464 19.000 -0.290 0.000 1.279 35 A HN 0.586 8.736 8.150 0.000 0.000 0.423 36 R N 0.038 120.265 120.500 -0.455 0.000 2.637 36 R HA 0.830 5.171 4.340 0.003 0.000 0.291 36 R C -1.905 174.014 176.300 -0.634 0.000 0.963 36 R CA -0.383 55.506 56.100 -0.351 0.000 0.901 36 R CB 1.045 31.225 30.300 -0.200 0.000 1.160 36 R HN 0.608 8.878 8.270 0.000 0.000 0.457 37 F N 1.261 121.201 119.950 -0.018 0.000 2.599 37 F HA 0.404 4.937 4.527 0.010 0.000 0.311 37 F C -0.308 175.475 175.800 -0.028 0.000 1.076 37 F CA -0.949 57.038 58.000 -0.021 0.000 0.937 37 F CB 2.384 41.373 39.000 -0.020 0.000 1.282 37 F HN 0.238 8.538 8.300 0.000 0.000 0.460 38 K N 1.853 122.405 120.400 0.252 0.000 2.265 38 K HA 0.373 4.695 4.320 0.003 0.000 0.267 38 K C -0.096 176.560 176.600 0.094 0.000 0.994 38 K CA -0.427 55.930 56.287 0.116 0.000 0.860 38 K CB 1.407 33.954 32.500 0.079 0.000 1.099 38 K HN 0.813 9.063 8.250 0.000 0.000 0.448 39 T N 0.338 114.914 114.554 0.036 0.000 2.698 39 T HA 0.104 4.456 4.350 0.003 0.000 0.295 39 T C 1.332 176.033 174.700 0.003 0.000 1.007 39 T CA -0.235 61.864 62.100 -0.001 0.000 0.980 39 T CB 0.940 69.787 68.868 -0.035 0.000 1.036 39 T HN 0.726 8.966 8.240 0.000 0.000 0.526 40 R N 0.068 120.570 120.500 0.003 0.000 2.096 40 R HA -0.051 4.291 4.340 0.003 0.000 0.235 40 R C 1.492 177.798 176.300 0.010 0.000 1.127 40 R CA 1.421 57.530 56.100 0.016 0.000 0.968 40 R CB -0.176 30.149 30.300 0.042 0.000 0.861 40 R HN 0.739 9.009 8.270 0.000 0.000 0.440 41 Q N -0.715 119.085 119.800 -0.000 0.000 2.579 41 Q HA 0.211 4.553 4.340 0.003 0.000 0.344 41 Q C 0.462 176.456 176.000 -0.011 0.000 0.997 41 Q CA 0.270 56.071 55.803 -0.004 0.000 0.991 41 Q CB 1.207 29.940 28.738 -0.009 0.000 1.279 41 Q HN 0.534 8.804 8.270 0.000 0.000 0.420 42 G N 0.889 109.687 108.800 -0.004 0.000 2.412 42 G HA2 -0.370 3.592 3.960 0.003 0.000 0.252 42 G HA3 -0.370 3.592 3.960 0.003 0.000 0.252 42 G C 0.467 175.359 174.900 -0.014 0.000 1.038 42 G CA 0.486 45.583 45.100 -0.005 0.000 0.628 42 G HN 0.348 8.638 8.290 0.000 0.000 0.531 43 K N 1.355 121.736 120.400 -0.032 0.000 2.402 43 K HA 0.362 4.684 4.320 0.003 0.000 0.265 43 K C 0.108 176.684 176.600 -0.040 0.000 0.978 43 K CA 0.632 56.884 56.287 -0.058 0.000 0.913 43 K CB 0.289 32.724 32.500 -0.109 0.000 0.954 43 K HN 0.288 8.538 8.250 0.000 0.000 0.511 44 D N 0.674 121.041 120.400 -0.055 0.000 2.375 44 D HA 0.412 5.053 4.640 0.003 0.000 0.247 44 D C -1.009 175.267 176.300 -0.039 0.000 1.061 44 D CA -0.411 53.572 54.000 -0.028 0.000 0.834 44 D CB 1.411 42.197 40.800 -0.023 0.000 1.247 44 D HN 0.092 8.462 8.370 0.000 0.000 0.489 45 I N 1.780 122.356 120.570 0.009 0.000 2.571 45 I HA 0.434 4.606 4.170 0.003 0.000 0.289 45 I C -1.070 175.080 176.117 0.056 0.000 1.115 45 I CA -0.487 60.826 61.300 0.022 0.000 1.045 45 I CB 1.821 39.837 38.000 0.026 0.000 1.238 45 I HN 0.365 8.575 8.210 0.000 0.000 0.424 46 A N 7.179 130.021 122.820 0.037 0.000 2.340 46 A HA 0.938 5.260 4.320 0.003 0.000 0.331 46 A C -0.866 176.752 177.584 0.056 0.000 1.140 46 A CA -0.458 51.595 52.037 0.026 0.000 0.801 46 A CB 0.860 19.863 19.000 0.004 0.000 1.234 46 A HN 0.664 8.814 8.150 0.000 0.000 0.469 47 I N -0.946 119.656 120.570 0.054 0.000 2.608 47 I HA 0.829 5.000 4.170 0.003 0.000 0.295 47 I C -0.369 175.773 176.117 0.042 0.000 1.049 47 I CA -0.827 60.514 61.300 0.067 0.000 1.063 47 I CB 2.241 40.305 38.000 0.107 0.000 1.248 47 I HN 0.631 8.841 8.210 0.000 0.000 0.424 48 R N 5.883 126.407 120.500 0.041 0.000 2.533 48 R HA 0.681 5.022 4.340 0.003 0.000 0.288 48 R C -1.739 174.581 176.300 0.034 0.000 1.039 48 R CA -0.838 55.281 56.100 0.030 0.000 0.909 48 R CB 2.057 32.370 30.300 0.021 0.000 1.195 48 R HN 0.613 8.883 8.270 0.000 0.000 0.438 49 L N 3.586 124.828 121.223 0.032 0.000 2.319 49 L HA 0.439 4.781 4.340 0.003 0.000 0.281 49 L C -0.366 176.520 176.870 0.026 0.000 1.005 49 L CA -1.204 53.656 54.840 0.033 0.000 0.828 49 L CB 1.515 43.597 42.059 0.039 0.000 1.227 49 L HN 0.306 8.536 8.230 0.000 0.000 0.415 50 K N 3.065 123.478 120.400 0.023 0.000 2.258 50 K HA 0.183 4.505 4.320 0.003 0.000 0.284 50 K C -0.172 176.440 176.600 0.020 0.000 1.051 50 K CA -0.400 55.898 56.287 0.019 0.000 0.923 50 K CB 0.605 33.114 32.500 0.015 0.000 1.046 50 K HN 0.507 8.757 8.250 0.000 0.000 0.474 51 D N 0.263 120.675 120.400 0.019 0.000 2.699 51 D HA -0.189 4.453 4.640 0.003 0.000 0.239 51 D C -0.409 175.905 176.300 0.024 0.000 1.136 51 D CA 0.854 54.866 54.000 0.020 0.000 0.668 51 D CB -1.306 39.503 40.800 0.016 0.000 1.060 51 D HN 0.660 9.030 8.370 0.000 0.000 0.429 52 A N 1.105 123.941 122.820 0.028 0.000 2.537 52 A HA 0.333 4.655 4.320 0.003 0.000 0.260 52 A C -1.400 176.205 177.584 0.034 0.000 1.082 52 A CA -0.704 51.353 52.037 0.033 0.000 0.765 52 A CB 0.126 19.148 19.000 0.038 0.000 1.019 52 A HN 0.041 8.191 8.150 0.000 0.000 0.507 53 P HA -0.008 4.412 4.420 0.000 0.000 0.261 53 P C 0.545 177.870 177.300 0.041 0.000 1.183 53 P CA 0.066 63.188 63.100 0.036 0.000 0.761 53 P CB 0.642 32.365 31.700 0.039 0.000 0.785 54 K N 2.840 123.263 120.400 0.038 0.000 2.077 54 K HA -0.199 4.123 4.320 0.003 0.000 0.213 54 K C 1.623 178.251 176.600 0.047 0.000 1.051 54 K CA 1.942 58.252 56.287 0.038 0.000 0.929 54 K CB -0.699 31.820 32.500 0.033 0.000 0.715 54 K HN 0.375 8.625 8.250 0.000 0.000 0.451 55 L N -1.283 119.972 121.223 0.054 0.000 2.552 55 L HA 0.248 4.590 4.340 0.003 0.000 0.227 55 L C 0.962 177.885 176.870 0.089 0.000 1.146 55 L CA 0.528 55.408 54.840 0.066 0.000 0.858 55 L CB -0.474 41.626 42.059 0.068 0.000 0.969 55 L HN 0.302 8.532 8.230 0.000 0.000 0.451 56 G N -0.839 108.008 108.800 0.079 0.000 2.440 56 G HA2 -0.044 3.918 3.960 0.003 0.000 0.684 56 G HA3 -0.044 3.918 3.960 0.003 0.000 0.684 56 G C -0.898 174.045 174.900 0.072 0.000 1.309 56 G CA -1.096 44.053 45.100 0.083 0.000 0.931 56 G HN -0.000 8.290 8.290 0.000 0.000 0.612 57 L N 0.903 122.162 121.223 0.060 0.000 2.453 57 L HA 0.442 4.783 4.340 0.003 0.000 0.272 57 L C 1.127 178.025 176.870 0.046 0.000 1.182 57 L CA 0.019 54.886 54.840 0.044 0.000 0.858 57 L CB 0.856 42.932 42.059 0.028 0.000 1.120 57 L HN 0.602 8.832 8.230 0.000 0.000 0.474 58 S N 0.545 116.269 115.700 0.040 0.000 2.767 58 S HA 0.276 4.748 4.470 0.003 0.000 0.300 58 S C -0.501 174.112 174.600 0.023 0.000 1.123 58 S CA -0.665 57.560 58.200 0.042 0.000 0.992 58 S CB 1.493 64.722 63.200 0.048 0.000 1.138 58 S HN 0.508 8.818 8.310 0.000 0.000 0.550 59 Q N 0.915 120.726 119.800 0.019 0.000 2.244 59 Q HA 0.381 4.723 4.340 0.003 0.000 0.278 59 Q C 0.877 176.887 176.000 0.016 0.000 1.093 59 Q CA 1.285 57.092 55.803 0.005 0.000 0.916 59 Q CB -0.499 28.238 28.738 -0.002 0.000 1.159 59 Q HN 0.989 9.259 8.270 0.000 0.000 0.384 60 G N 3.804 112.622 108.800 0.029 0.000 2.147 60 G HA2 -0.223 3.739 3.960 0.003 0.000 0.244 60 G HA3 -0.223 3.739 3.960 0.003 0.000 0.244 60 G C -0.628 174.286 174.900 0.024 0.000 1.005 60 G CA -0.018 45.112 45.100 0.050 0.000 0.713 60 G HN 0.666 8.956 8.290 0.000 0.000 0.515 61 D N 0.134 120.545 120.400 0.019 0.000 2.417 61 D HA 0.298 4.939 4.640 0.003 0.000 0.250 61 D C 1.170 177.472 176.300 0.004 0.000 1.166 61 D CA 0.165 54.171 54.000 0.010 0.000 0.881 61 D CB 0.700 41.509 40.800 0.015 0.000 1.164 61 D HN 0.354 8.724 8.370 0.000 0.000 0.467 62 I N 3.525 124.088 120.570 -0.012 0.000 2.363 62 I HA -0.011 4.161 4.170 0.003 0.000 0.292 62 I C 1.577 177.697 176.117 0.005 0.000 1.075 62 I CA -0.187 61.098 61.300 -0.024 0.000 1.333 62 I CB 0.744 38.703 38.000 -0.067 0.000 1.415 62 I HN 0.262 8.472 8.210 0.000 0.000 0.502 63 L N 6.321 127.569 121.223 0.042 0.000 2.202 63 L HA 0.189 4.531 4.340 0.003 0.000 0.205 63 L C 0.187 177.147 176.870 0.150 0.000 1.083 63 L CA 0.814 55.705 54.840 0.085 0.000 0.790 63 L CB 0.117 42.234 42.059 0.096 0.000 0.942 63 L HN 0.476 8.706 8.230 0.000 0.000 0.452 64 F N -0.142 119.781 119.950 -0.045 0.000 2.596 64 F HA 0.456 4.983 4.527 -0.000 0.000 0.311 64 F C -0.836 174.926 175.800 -0.063 0.000 1.116 64 F CA -0.898 57.078 58.000 -0.040 0.000 0.957 64 F CB 1.369 40.353 39.000 -0.027 0.000 1.250 64 F HN -0.369 7.931 8.300 0.000 0.000 0.444 65 K N 4.726 124.774 120.400 -0.587 0.000 2.687 65 K HA 0.317 4.639 4.320 0.003 0.000 0.249 65 K C -1.887 174.426 176.600 -0.478 0.000 0.994 65 K CA -0.407 55.666 56.287 -0.357 0.000 0.913 65 K CB 1.455 33.810 32.500 -0.242 0.000 1.202 65 K HN 0.654 8.904 8.250 0.000 0.000 0.460 66 E N 4.323 124.364 120.200 -0.265 0.000 2.267 66 E HA 0.185 4.536 4.350 0.003 0.000 0.248 66 E C -0.672 175.948 176.600 0.033 0.000 0.899 66 E CA -0.091 56.225 56.400 -0.139 0.000 0.764 66 E CB 0.560 30.235 29.700 -0.041 0.000 1.227 66 E HN 0.689 9.049 8.360 0.000 0.000 0.421 67 E N 2.335 122.555 120.200 0.033 0.000 2.857 67 E HA -0.318 4.034 4.350 0.003 0.000 0.341 67 E C 0.524 177.242 176.600 0.196 0.000 1.399 67 E CA 1.535 57.987 56.400 0.086 0.000 1.280 67 E CB -1.218 28.527 29.700 0.075 0.000 1.773 67 E HN 0.547 8.907 8.360 0.000 0.000 0.549 68 K N 2.094 122.621 120.400 0.212 0.000 2.374 68 K HA 0.305 4.627 4.320 0.003 0.000 0.196 68 K C 0.587 177.423 176.600 0.395 0.000 1.023 68 K CA 0.437 56.963 56.287 0.398 0.000 1.103 68 K CB 0.351 32.886 32.500 0.058 0.000 0.848 68 K HN 0.183 8.433 8.250 0.000 0.000 0.528 69 E N 1.983 122.320 120.200 0.228 0.000 2.129 69 E HA 0.256 4.608 4.350 0.003 0.000 0.283 69 E C -1.136 175.571 176.600 0.178 0.000 1.080 69 E CA -0.213 56.300 56.400 0.188 0.000 0.867 69 E CB 0.489 30.303 29.700 0.190 0.000 1.056 69 E HN 0.286 8.646 8.360 0.000 0.000 0.404 70 I N 5.428 126.062 120.570 0.107 0.000 2.608 70 I HA 0.378 4.549 4.170 0.003 0.000 0.295 70 I C -0.556 175.577 176.117 0.027 0.000 1.049 70 I CA -0.972 60.350 61.300 0.038 0.000 1.063 70 I CB 1.681 39.576 38.000 -0.175 0.000 1.248 70 I HN 0.518 8.728 8.210 0.000 0.000 0.424 71 I N 5.154 125.782 120.570 0.097 0.000 2.389 71 I HA 0.623 4.794 4.170 0.003 0.000 0.288 71 I C -0.111 175.997 176.117 -0.016 0.000 0.999 71 I CA -0.253 61.050 61.300 0.004 0.000 1.129 71 I CB 1.744 39.753 38.000 0.015 0.000 1.288 71 I HN 0.587 8.797 8.210 0.000 0.000 0.444 72 A N 5.804 128.580 122.820 -0.074 0.000 2.435 72 A HA 0.816 5.138 4.320 0.003 0.000 0.296 72 A C -0.918 176.704 177.584 0.063 0.000 1.147 72 A CA -0.570 51.467 52.037 -0.001 0.000 0.775 72 A CB 1.676 20.682 19.000 0.011 0.000 1.340 72 A HN 0.353 8.503 8.150 0.000 0.000 0.427 73 V N 1.823 121.768 119.914 0.052 0.000 2.461 73 V HA 0.285 4.406 4.120 0.003 0.000 0.275 73 V C 0.050 176.160 176.094 0.027 0.000 1.047 73 V CA -0.320 61.983 62.300 0.006 0.000 0.955 73 V CB 0.842 32.653 31.823 -0.021 0.000 0.988 73 V HN 0.848 9.038 8.190 0.000 0.000 0.471 74 N N 4.041 122.723 118.700 -0.030 0.000 2.362 74 N HA 0.536 5.277 4.740 0.003 0.000 0.298 74 N C -1.021 174.425 175.510 -0.108 0.000 1.048 74 N CA -0.506 52.482 53.050 -0.104 0.000 0.858 74 N CB 1.412 39.767 38.487 -0.220 0.000 1.218 74 N HN 0.605 8.985 8.380 0.000 0.000 0.488 75 I N 3.775 124.292 120.570 -0.089 0.000 2.312 75 I HA 0.247 4.418 4.170 0.003 0.000 0.290 75 I C -0.004 176.073 176.117 -0.066 0.000 1.008 75 I CA -0.712 60.545 61.300 -0.073 0.000 1.226 75 I CB 0.796 38.776 38.000 -0.033 0.000 1.371 75 I HN 0.399 8.609 8.210 0.000 0.000 0.468 76 L N 5.683 126.865 121.223 -0.069 0.000 2.483 76 L HA 0.046 4.388 4.340 0.003 0.000 0.275 76 L C 0.150 177.019 176.870 -0.002 0.000 1.220 76 L CA -0.028 54.786 54.840 -0.043 0.000 0.833 76 L CB 0.015 42.048 42.059 -0.043 0.000 1.102 76 L HN 0.501 8.731 8.230 0.000 0.000 0.490 77 D N 0.313 120.712 120.400 -0.002 0.000 2.344 77 D HA 0.452 5.093 4.640 0.003 0.000 0.244 77 D C -0.257 176.073 176.300 0.049 0.000 1.134 77 D CA 0.090 54.095 54.000 0.009 0.000 0.930 77 D CB 1.303 42.100 40.800 -0.005 0.000 1.175 77 D HN 0.608 8.978 8.370 0.000 0.000 0.437 78 S N -0.578 115.147 115.700 0.042 0.000 2.671 78 S HA 0.396 4.868 4.470 0.003 0.000 0.277 78 S C -0.836 173.781 174.600 0.028 0.000 1.165 78 S CA -1.140 57.111 58.200 0.085 0.000 0.822 78 S CB 1.467 64.786 63.200 0.198 0.000 1.150 78 S HN 0.218 8.528 8.310 0.000 0.000 0.479 79 E N 0.629 120.856 120.200 0.046 0.000 2.376 79 E HA 0.421 4.773 4.350 0.003 0.000 0.266 79 E C -0.941 175.691 176.600 0.052 0.000 1.009 79 E CA -0.036 56.372 56.400 0.013 0.000 0.902 79 E CB 1.072 30.737 29.700 -0.059 0.000 0.972 79 E HN 0.429 8.789 8.360 0.000 0.000 0.439 80 V N 4.988 124.933 119.914 0.053 0.000 2.668 80 V HA 0.276 4.398 4.120 0.003 0.000 0.304 80 V C -0.019 176.129 176.094 0.091 0.000 1.071 80 V CA -0.674 61.620 62.300 -0.011 0.000 0.894 80 V CB 1.721 33.456 31.823 -0.146 0.000 1.008 80 V HN 0.509 8.699 8.190 0.000 0.000 0.425 81 I N 4.261 124.875 120.570 0.073 0.000 2.396 81 I HA 0.328 4.500 4.170 0.003 0.000 0.289 81 I C -0.232 175.899 176.117 0.022 0.000 1.056 81 I CA -0.204 61.166 61.300 0.116 0.000 1.365 81 I CB 0.370 38.434 38.000 0.106 0.000 1.407 81 I HN 0.612 8.822 8.210 0.000 0.000 0.509 82 H N 6.386 125.492 119.070 0.059 0.000 2.519 82 H HA 0.548 5.100 4.556 -0.005 0.000 0.316 82 H C -0.542 174.836 175.328 0.084 0.000 1.065 82 H CA -0.211 55.872 56.048 0.058 0.000 1.264 82 H CB 1.160 30.944 29.762 0.036 0.000 1.413 82 H HN 0.438 8.718 8.280 0.000 0.000 0.465 83 I N 2.820 123.509 120.570 0.199 0.000 2.404 83 I HA 0.183 4.355 4.170 0.003 0.000 0.293 83 I C -0.475 175.782 176.117 0.233 0.000 0.992 83 I CA -0.762 60.657 61.300 0.199 0.000 1.149 83 I CB 1.627 39.746 38.000 0.199 0.000 1.315 83 I HN 0.442 8.652 8.210 0.000 0.000 0.446 84 Q N 5.744 125.659 119.800 0.192 0.000 2.413 84 Q HA 0.617 4.959 4.340 0.003 0.000 0.258 84 Q C -0.967 175.152 176.000 0.197 0.000 1.037 84 Q CA -0.493 55.426 55.803 0.193 0.000 0.764 84 Q CB 1.606 30.420 28.738 0.126 0.000 1.217 84 Q HN 0.720 8.990 8.270 0.000 0.000 0.490 85 A N 3.991 126.994 122.820 0.305 0.000 2.363 85 A HA 0.355 4.677 4.320 0.003 0.000 0.270 85 A C 0.728 178.453 177.584 0.234 0.000 1.121 85 A CA -0.275 51.943 52.037 0.302 0.000 0.800 85 A CB 0.418 19.665 19.000 0.412 0.000 1.052 85 A HN 0.921 9.071 8.150 0.000 0.000 0.493 86 K N 1.330 121.794 120.400 0.107 0.000 2.076 86 K HA 0.015 4.337 4.320 0.003 0.000 0.204 86 K C 0.682 177.223 176.600 -0.098 0.000 1.051 86 K CA 1.414 57.673 56.287 -0.046 0.000 0.949 86 K CB -0.209 32.278 32.500 -0.023 0.000 0.726 86 K HN 0.673 8.923 8.250 0.000 0.000 0.443 87 S N -0.686 115.100 115.700 0.142 0.000 2.667 87 S HA 0.311 4.783 4.470 0.003 0.000 0.292 87 S C 0.983 175.854 174.600 0.452 0.000 1.126 87 S CA -0.841 57.513 58.200 0.257 0.000 0.881 87 S CB 1.800 65.073 63.200 0.122 0.000 1.132 87 S HN -0.116 8.194 8.310 0.000 0.000 0.492 88 V N 1.328 121.486 119.914 0.407 0.000 2.490 88 V HA -0.098 4.024 4.120 0.003 0.000 0.250 88 V C 2.992 179.150 176.094 0.107 0.000 1.061 88 V CA 2.290 64.712 62.300 0.204 0.000 1.064 88 V CB -1.821 30.083 31.823 0.135 0.000 0.670 88 V HN 0.992 9.182 8.190 0.000 0.000 0.461 89 A N -0.231 122.647 122.820 0.096 0.000 1.883 89 A HA -0.304 4.018 4.320 0.003 0.000 0.217 89 A C 2.320 179.933 177.584 0.048 0.000 1.186 89 A CA 2.197 54.263 52.037 0.050 0.000 0.624 89 A CB -0.511 18.513 19.000 0.040 0.000 0.822 89 A HN 0.599 8.749 8.150 0.000 0.000 0.444 90 E N -0.460 119.791 120.200 0.085 0.000 2.152 90 E HA -0.079 4.273 4.350 0.003 0.000 0.192 90 E C 1.930 178.566 176.600 0.059 0.000 0.983 90 E CA 0.960 57.406 56.400 0.077 0.000 0.818 90 E CB -0.089 29.673 29.700 0.103 0.000 0.758 90 E HN 0.350 8.710 8.360 0.000 0.000 0.467 91 V N 1.469 121.432 119.914 0.081 0.000 2.219 91 V HA -0.347 3.775 4.120 0.003 0.000 0.248 91 V C 2.487 178.515 176.094 -0.110 0.000 1.053 91 V CA 2.091 64.373 62.300 -0.030 0.000 1.009 91 V CB -0.989 30.821 31.823 -0.022 0.000 0.636 91 V HN 0.442 8.632 8.190 0.000 0.000 0.445 92 A N -0.450 122.335 122.820 -0.058 0.000 1.958 92 A HA -0.370 3.952 4.320 0.003 0.000 0.221 92 A C 2.298 179.868 177.584 -0.022 0.000 1.178 92 A CA 2.732 54.737 52.037 -0.052 0.000 0.642 92 A CB -0.580 18.394 19.000 -0.043 0.000 0.816 92 A HN 0.607 8.757 8.150 0.000 0.000 0.453 93 K N -0.511 119.883 120.400 -0.009 0.000 2.007 93 K HA -0.026 4.295 4.320 0.003 0.000 0.206 93 K C 1.836 178.455 176.600 0.032 0.000 1.047 93 K CA 1.378 57.683 56.287 0.029 0.000 0.937 93 K CB -0.359 32.154 32.500 0.022 0.000 0.718 93 K HN 0.427 8.677 8.250 0.000 0.000 0.438 94 I N 1.052 121.607 120.570 -0.025 0.000 2.113 94 I HA -0.475 3.697 4.170 0.003 0.000 0.242 94 I C 2.435 178.481 176.117 -0.118 0.000 1.064 94 I CA 1.573 62.830 61.300 -0.071 0.000 1.320 94 I CB -0.333 37.603 38.000 -0.106 0.000 1.028 94 I HN 0.405 8.615 8.210 0.000 0.000 0.406 95 C N -0.729 118.466 119.300 -0.176 0.000 2.446 95 C HA -0.199 4.263 4.460 0.003 0.000 0.277 95 C C 2.752 177.688 174.990 -0.090 0.000 1.275 95 C CA 0.530 59.427 59.018 -0.201 0.000 1.727 95 C CB -1.091 26.489 27.740 -0.266 0.000 2.010 95 C HN 0.550 8.780 8.230 0.000 0.000 0.486 96 Y N 2.088 122.304 120.300 -0.141 0.000 2.163 96 Y HA -0.170 4.381 4.550 0.002 0.000 0.288 96 Y C 2.449 178.281 175.900 -0.114 0.000 1.136 96 Y CA 2.260 60.293 58.100 -0.111 0.000 1.147 96 Y CB -0.567 37.841 38.460 -0.086 0.000 0.987 96 Y HN 0.319 8.599 8.280 0.000 0.000 0.509 97 E N 0.353 120.495 120.200 -0.098 0.000 2.058 97 E HA -0.210 4.141 4.350 0.003 0.000 0.194 97 E C 2.139 178.603 176.600 -0.226 0.000 0.997 97 E CA 2.125 58.413 56.400 -0.186 0.000 0.801 97 E CB -0.473 29.194 29.700 -0.055 0.000 0.746 97 E HN 0.617 8.977 8.360 0.000 0.000 0.450 98 I N 0.030 120.497 120.570 -0.171 0.000 2.179 98 I HA -0.220 3.951 4.170 0.003 0.000 0.242 98 I C 2.403 178.402 176.117 -0.196 0.000 1.088 98 I CA 1.235 62.440 61.300 -0.160 0.000 1.357 98 I CB -0.654 37.268 38.000 -0.130 0.000 1.051 98 I HN 0.305 8.515 8.210 0.000 0.000 0.409 99 G N 0.499 109.171 108.800 -0.213 0.000 2.547 99 G HA2 -0.389 3.573 3.960 0.003 0.000 0.221 99 G HA3 -0.389 3.573 3.960 0.003 0.000 0.221 99 G C 1.426 176.097 174.900 -0.382 0.000 1.140 99 G CA 1.635 46.596 45.100 -0.230 0.000 0.760 99 G HN 0.340 8.630 8.290 0.000 0.000 0.583 100 N N -0.224 118.196 118.700 -0.467 0.000 2.250 100 N HA -0.022 4.719 4.740 0.003 0.000 0.181 100 N C 2.179 177.346 175.510 -0.571 0.000 1.017 100 N CA 0.603 53.314 53.050 -0.564 0.000 0.866 100 N CB -0.179 37.970 38.487 -0.563 0.000 0.985 100 N HN 0.090 8.470 8.380 0.000 0.000 0.429 101 R N 0.072 120.349 120.500 -0.372 0.000 2.193 101 R HA -0.018 4.324 4.340 0.003 0.000 0.229 101 R C -0.003 176.203 176.300 -0.156 0.000 1.110 101 R CA 0.849 56.805 56.100 -0.240 0.000 0.988 101 R CB -0.464 29.749 30.300 -0.144 0.000 0.871 101 R HN 0.367 8.637 8.270 0.000 0.000 0.458 102 H N -3.914 115.105 119.070 -0.084 0.000 3.109 102 H HA -0.161 4.396 4.556 0.002 0.000 0.245 102 H C 0.034 175.342 175.328 -0.034 0.000 1.187 102 H CA 0.635 56.649 56.048 -0.057 0.000 1.136 102 H CB -2.204 27.531 29.762 -0.044 0.000 1.243 102 H HN 0.378 8.658 8.280 0.000 0.000 0.328 103 A N 0.538 123.375 122.820 0.029 0.000 2.327 103 A HA 0.703 5.024 4.320 0.003 0.000 0.255 103 A C 0.943 178.544 177.584 0.030 0.000 1.099 103 A CA 0.305 52.358 52.037 0.028 0.000 0.801 103 A CB 0.462 19.452 19.000 -0.017 0.000 1.062 103 A HN 0.594 8.744 8.150 0.000 0.000 0.496 104 A N -0.546 122.310 122.820 0.061 0.000 2.293 104 A HA 0.664 4.985 4.320 0.003 0.000 0.302 104 A C -0.708 176.878 177.584 0.003 0.000 1.119 104 A CA -0.283 51.788 52.037 0.057 0.000 0.823 104 A CB 0.575 19.696 19.000 0.201 0.000 1.097 104 A HN 1.436 9.586 8.150 0.000 0.000 0.491 105 L N 0.918 122.057 121.223 -0.141 0.000 2.526 105 L HA 0.609 4.950 4.340 0.003 0.000 0.263 105 L C -1.817 174.852 176.870 -0.334 0.000 0.943 105 L CA -0.060 54.711 54.840 -0.116 0.000 0.859 105 L CB 1.537 43.508 42.059 -0.146 0.000 1.313 105 L HN 0.691 8.921 8.230 0.000 0.000 0.406 106 Y N 3.044 123.294 120.300 -0.083 0.000 2.485 106 Y HA 0.534 5.087 4.550 0.004 0.000 0.345 106 Y C -0.752 175.128 175.900 -0.034 0.000 0.998 106 Y CA -0.608 57.438 58.100 -0.091 0.000 1.059 106 Y CB 1.727 40.133 38.460 -0.090 0.000 1.234 106 Y HN 0.385 8.665 8.280 0.000 0.000 0.461 107 Y N 1.419 121.807 120.300 0.147 0.000 2.511 107 Y HA 0.267 4.816 4.550 -0.002 0.000 0.332 107 Y C 1.016 176.830 175.900 -0.143 0.000 1.177 107 Y CA 0.089 58.137 58.100 -0.087 0.000 1.422 107 Y CB 0.208 38.626 38.460 -0.071 0.000 1.271 107 Y HN 0.732 9.012 8.280 0.000 0.000 0.550 108 G N 1.341 110.036 108.800 -0.175 0.000 2.535 108 G HA2 0.375 4.337 3.960 0.003 0.000 0.282 108 G HA3 0.375 4.337 3.960 0.003 0.000 0.282 108 G C 0.851 175.718 174.900 -0.055 0.000 1.350 108 G CA 0.172 45.213 45.100 -0.098 0.000 1.039 108 G HN 0.700 8.990 8.290 0.000 0.000 0.509 109 E N -1.154 119.039 120.200 -0.011 0.000 2.072 109 E HA 0.107 4.459 4.350 0.003 0.000 0.190 109 E C 1.851 178.437 176.600 -0.024 0.000 0.982 109 E CA 1.384 57.781 56.400 -0.005 0.000 0.803 109 E CB -0.453 29.259 29.700 0.020 0.000 0.755 109 E HN 0.770 9.130 8.360 0.000 0.000 0.453 110 S N -1.504 114.186 115.700 -0.016 0.000 2.738 110 S HA 0.251 4.723 4.470 0.003 0.000 0.284 110 S C 1.250 175.836 174.600 -0.023 0.000 1.146 110 S CA 0.352 58.556 58.200 0.005 0.000 0.997 110 S CB 1.522 64.753 63.200 0.051 0.000 1.081 110 S HN 0.387 8.697 8.310 0.000 0.000 0.553 111 Q N -0.705 119.136 119.800 0.067 0.000 2.167 111 Q HA 0.038 4.380 4.340 0.003 0.000 0.202 111 Q C 0.085 176.024 176.000 -0.102 0.000 0.970 111 Q CA 1.408 57.213 55.803 0.005 0.000 0.855 111 Q CB -0.105 28.714 28.738 0.135 0.000 0.911 111 Q HN 0.792 9.062 8.270 0.000 0.000 0.438 112 F N 0.255 120.204 119.950 -0.002 0.000 2.708 112 F HA 0.341 4.868 4.527 0.000 0.000 0.300 112 F C -0.005 175.861 175.800 0.109 0.000 1.118 112 F CA -0.300 57.780 58.000 0.133 0.000 1.307 112 F CB 0.645 39.725 39.000 0.134 0.000 0.986 112 F HN -0.047 8.253 8.300 0.000 0.000 0.522 113 E N 0.497 120.680 120.200 -0.027 0.000 2.204 113 E HA 0.566 4.917 4.350 0.003 0.000 0.276 113 E C -1.401 174.909 176.600 -0.483 0.000 0.974 113 E CA -0.330 56.041 56.400 -0.048 0.000 0.815 113 E CB 1.245 30.947 29.700 0.003 0.000 1.119 113 E HN 0.024 8.384 8.360 0.000 0.000 0.393 114 F N 1.593 121.600 119.950 0.094 0.000 2.619 114 F HA 0.437 4.970 4.527 0.011 0.000 0.308 114 F C -0.439 175.353 175.800 -0.014 0.000 1.097 114 F CA -0.893 57.135 58.000 0.046 0.000 0.953 114 F CB 2.065 41.076 39.000 0.019 0.000 1.287 114 F HN 0.210 8.510 8.300 0.000 0.000 0.446 115 K N 0.941 121.411 120.400 0.116 0.000 2.378 115 K HA 0.707 5.029 4.320 0.003 0.000 0.252 115 K C -1.024 175.580 176.600 0.007 0.000 0.931 115 K CA -0.893 55.342 56.287 -0.088 0.000 0.794 115 K CB 2.569 34.890 32.500 -0.298 0.000 1.181 115 K HN 0.647 8.897 8.250 0.000 0.000 0.425 116 T N 1.660 116.179 114.554 -0.059 0.000 2.909 116 T HA 0.466 4.818 4.350 0.003 0.000 0.299 116 T C -2.828 171.795 174.700 -0.129 0.000 1.073 116 T CA -2.277 59.799 62.100 -0.040 0.000 0.999 116 T CB 1.566 70.425 68.868 -0.015 0.000 1.098 116 T HN 0.123 8.363 8.240 0.000 0.000 0.477 117 P HA 0.130 4.550 4.420 0.000 0.000 0.267 117 P C -0.899 176.405 177.300 0.006 0.000 1.195 117 P CA -0.110 62.881 63.100 -0.181 0.000 0.773 117 P CB 0.096 31.712 31.700 -0.140 0.000 0.837 118 F N 2.554 122.476 119.950 -0.047 0.000 2.456 118 F HA 0.310 4.838 4.527 0.001 0.000 0.358 118 F C 0.361 176.178 175.800 0.028 0.000 1.095 118 F CA 0.293 58.292 58.000 -0.002 0.000 1.216 118 F CB 0.472 39.480 39.000 0.014 0.000 1.125 118 F HN 0.263 8.563 8.300 0.000 0.000 0.549 119 E N 3.822 123.563 120.200 -0.765 0.000 2.383 119 E HA 0.215 4.567 4.350 0.003 0.000 0.275 119 E C 0.045 176.082 176.600 -0.939 0.000 0.918 119 E CA -0.706 55.256 56.400 -0.729 0.000 0.764 119 E CB 1.834 31.378 29.700 -0.261 0.000 1.252 119 E HN 0.632 8.992 8.360 0.000 0.000 0.449 120 K N 1.513 121.525 120.400 -0.647 0.000 2.097 120 K HA -0.002 4.320 4.320 0.003 0.000 0.205 120 K C -1.157 175.308 176.600 -0.225 0.000 1.050 120 K CA 0.945 56.994 56.287 -0.397 0.000 0.938 120 K CB -0.696 31.733 32.500 -0.119 0.000 0.718 120 K HN 0.265 8.515 8.250 0.000 0.000 0.442 121 P HA -0.127 4.293 4.420 0.000 0.000 0.217 121 P C 1.104 178.330 177.300 -0.122 0.000 1.150 121 P CA 1.422 64.454 63.100 -0.113 0.000 0.832 121 P CB -0.158 31.490 31.700 -0.086 0.000 0.787 122 T N 0.410 114.865 114.554 -0.165 0.000 2.788 122 T HA -0.109 4.243 4.350 0.003 0.000 0.268 122 T C 1.807 176.437 174.700 -0.117 0.000 1.044 122 T CA 0.849 62.868 62.100 -0.135 0.000 1.139 122 T CB -0.772 68.008 68.868 -0.145 0.000 0.867 122 T HN -0.033 8.207 8.240 0.000 0.000 0.454 123 L N 1.600 122.724 121.223 -0.165 0.000 1.994 123 L HA 0.042 4.384 4.340 0.003 0.000 0.208 123 L C 2.668 179.512 176.870 -0.044 0.000 1.071 123 L CA 2.016 56.806 54.840 -0.085 0.000 0.745 123 L CB -1.355 40.655 42.059 -0.081 0.000 0.892 123 L HN 0.232 8.462 8.230 0.000 0.000 0.431 124 A N -0.426 122.359 122.820 -0.057 0.000 1.870 124 A HA -0.306 4.016 4.320 0.003 0.000 0.219 124 A C 2.259 179.828 177.584 -0.026 0.000 1.224 124 A CA 2.415 54.433 52.037 -0.032 0.000 0.650 124 A CB -1.403 17.573 19.000 -0.039 0.000 0.836 124 A HN 0.512 8.662 8.150 0.000 0.000 0.454 125 L N -0.319 120.881 121.223 -0.038 0.000 1.976 125 L HA -0.240 4.102 4.340 0.003 0.000 0.223 125 L C 2.395 179.254 176.870 -0.019 0.000 1.081 125 L CA 2.437 57.257 54.840 -0.033 0.000 0.784 125 L CB -0.904 41.126 42.059 -0.050 0.000 0.896 125 L HN 0.446 8.676 8.230 0.000 0.000 0.438 126 L N -0.946 120.267 121.223 -0.017 0.000 2.129 126 L HA -0.249 4.092 4.340 0.003 0.000 0.212 126 L C 2.491 179.368 176.870 0.013 0.000 1.087 126 L CA 1.436 56.276 54.840 0.001 0.000 0.757 126 L CB -0.402 41.663 42.059 0.011 0.000 0.896 126 L HN 0.377 8.607 8.230 0.000 0.000 0.434 127 E N -0.352 119.855 120.200 0.011 0.000 2.051 127 E HA -0.178 4.174 4.350 0.003 0.000 0.189 127 E C 2.125 178.731 176.600 0.011 0.000 0.979 127 E CA 0.724 57.133 56.400 0.016 0.000 0.803 127 E CB -0.006 29.704 29.700 0.017 0.000 0.761 127 E HN 0.179 8.539 8.360 0.000 0.000 0.451 128 K N 0.388 120.791 120.400 0.004 0.000 2.077 128 K HA -0.199 4.123 4.320 0.003 0.000 0.213 128 K C 1.730 178.333 176.600 0.006 0.000 1.051 128 K CA 1.534 57.822 56.287 0.003 0.000 0.929 128 K CB -0.241 32.256 32.500 -0.004 0.000 0.715 128 K HN 0.163 8.413 8.250 0.000 0.000 0.451 129 L N -0.662 120.565 121.223 0.007 0.000 2.552 129 L HA 0.111 4.453 4.340 0.003 0.000 0.227 129 L C 1.112 177.992 176.870 0.017 0.000 1.146 129 L CA 0.412 55.259 54.840 0.011 0.000 0.858 129 L CB -0.440 41.626 42.059 0.012 0.000 0.969 129 L HN 0.384 8.614 8.230 0.000 0.000 0.451 130 G N 1.258 110.069 108.800 0.018 0.000 2.295 130 G HA2 -0.226 3.736 3.960 0.003 0.000 0.287 130 G HA3 -0.226 3.736 3.960 0.003 0.000 0.287 130 G C 0.050 174.967 174.900 0.029 0.000 1.055 130 G CA 0.180 45.293 45.100 0.021 0.000 0.922 130 G HN 0.144 8.434 8.290 0.000 0.000 0.503 131 V N 0.111 120.045 119.914 0.034 0.000 2.686 131 V HA 0.411 4.533 4.120 0.003 0.000 0.295 131 V C 0.884 177.009 176.094 0.052 0.000 1.057 131 V CA -0.554 61.775 62.300 0.047 0.000 1.012 131 V CB 1.910 33.765 31.823 0.053 0.000 1.006 131 V HN 0.552 8.742 8.190 0.000 0.000 0.477 132 Q N 3.843 123.680 119.800 0.060 0.000 2.279 132 Q HA 0.348 4.689 4.340 0.003 0.000 0.256 132 Q C -0.631 175.418 176.000 0.082 0.000 0.937 132 Q CA -0.175 55.664 55.803 0.061 0.000 0.933 132 Q CB 0.880 29.649 28.738 0.051 0.000 1.189 132 Q HN 1.044 9.314 8.270 0.000 0.000 0.417 133 N N 2.064 120.811 118.700 0.080 0.000 2.708 133 N HA 0.586 5.328 4.740 0.003 0.000 0.257 133 N C -1.698 173.869 175.510 0.095 0.000 1.373 133 N CA -0.953 52.159 53.050 0.103 0.000 0.843 133 N CB 1.751 40.299 38.487 0.103 0.000 1.503 133 N HN 0.439 8.819 8.380 0.000 0.000 0.504 134 R N 0.308 120.880 120.500 0.120 0.000 2.651 134 R HA 0.504 4.845 4.340 0.003 0.000 0.278 134 R C -1.490 174.895 176.300 0.143 0.000 1.010 134 R CA -0.979 55.176 56.100 0.093 0.000 0.896 134 R CB 2.387 32.704 30.300 0.028 0.000 1.211 134 R HN 0.442 8.712 8.270 0.000 0.000 0.456 135 V N 4.691 124.676 119.914 0.118 0.000 2.498 135 V HA 0.421 4.543 4.120 0.003 0.000 0.279 135 V C -0.043 176.089 176.094 0.062 0.000 1.048 135 V CA -0.274 62.100 62.300 0.124 0.000 0.967 135 V CB 0.825 32.689 31.823 0.069 0.000 0.988 135 V HN 0.505 8.695 8.190 0.000 0.000 0.473 136 L N 3.015 124.303 121.223 0.108 0.000 2.445 136 L HA 0.447 4.789 4.340 0.003 0.000 0.262 136 L C 0.039 176.943 176.870 0.057 0.000 0.974 136 L CA -0.475 54.389 54.840 0.041 0.000 0.822 136 L CB 2.344 44.378 42.059 -0.041 0.000 1.339 136 L HN 0.579 8.809 8.230 0.000 0.000 0.409 137 S N 1.539 117.243 115.700 0.006 0.000 2.465 137 S HA 0.457 4.929 4.470 0.003 0.000 0.280 137 S C -0.150 174.464 174.600 0.023 0.000 1.232 137 S CA 0.137 58.340 58.200 0.004 0.000 1.066 137 S CB -0.025 63.167 63.200 -0.013 0.000 0.929 137 S HN 0.751 9.061 8.310 0.000 0.000 0.494 138 S N 4.337 120.054 115.700 0.028 0.000 2.724 138 S HA 0.535 5.006 4.470 0.003 0.000 0.278 138 S C -1.617 172.962 174.600 -0.035 0.000 1.190 138 S CA -1.005 57.209 58.200 0.024 0.000 0.860 138 S CB 0.865 64.135 63.200 0.117 0.000 1.206 138 S HN 0.647 8.957 8.310 0.000 0.000 0.507 139 K N 0.672 121.043 120.400 -0.049 0.000 2.206 139 K HA 0.643 4.964 4.320 0.003 0.000 0.264 139 K C -1.403 175.095 176.600 -0.169 0.000 0.967 139 K CA -0.638 55.599 56.287 -0.083 0.000 0.844 139 K CB 1.062 33.533 32.500 -0.049 0.000 1.099 139 K HN 0.596 8.846 8.250 0.000 0.000 0.441 140 L N 3.958 125.031 121.223 -0.250 0.000 2.335 140 L HA 0.229 4.571 4.340 0.003 0.000 0.268 140 L C -0.495 176.236 176.870 -0.231 0.000 1.037 140 L CA -0.847 53.704 54.840 -0.481 0.000 0.895 140 L CB 1.012 42.491 42.059 -0.967 0.000 1.266 140 L HN 0.606 8.836 8.230 0.000 0.000 0.439 141 D N 0.668 121.025 120.400 -0.072 0.000 2.425 141 D HA 0.036 4.678 4.640 0.003 0.000 0.247 141 D C 1.168 177.595 176.300 0.212 0.000 1.147 141 D CA 0.273 54.311 54.000 0.063 0.000 0.879 141 D CB 1.457 42.294 40.800 0.062 0.000 1.179 141 D HN 0.348 8.718 8.370 0.000 0.000 0.456 142 S N 3.014 118.841 115.700 0.212 0.000 2.419 142 S HA -0.235 4.237 4.470 0.003 0.000 0.235 142 S C 1.578 176.305 174.600 0.212 0.000 1.019 142 S CA 1.158 59.517 58.200 0.265 0.000 0.982 142 S CB -0.174 63.132 63.200 0.178 0.000 0.789 142 S HN 0.672 8.982 8.310 0.000 0.000 0.490 143 K N 1.065 121.562 120.400 0.163 0.000 2.555 143 K HA 0.091 4.412 4.320 0.003 0.000 0.193 143 K C 1.157 177.860 176.600 0.171 0.000 1.032 143 K CA 0.982 57.348 56.287 0.133 0.000 1.004 143 K CB 0.049 32.604 32.500 0.093 0.000 0.804 143 K HN 0.100 8.350 8.250 0.000 0.000 0.496 144 E N 1.057 121.403 120.200 0.243 0.000 2.481 144 E HA 0.138 4.490 4.350 0.003 0.000 0.198 144 E C -0.308 176.411 176.600 0.199 0.000 1.027 144 E CA -0.202 56.386 56.400 0.313 0.000 0.900 144 E CB 0.409 30.318 29.700 0.348 0.000 0.993 144 E HN 0.199 8.559 8.360 0.000 0.000 0.482 145 R N 0.454 120.944 120.500 -0.017 0.000 2.594 145 R HA 0.215 4.557 4.340 0.003 0.000 0.272 145 R C -0.460 175.649 176.300 -0.318 0.000 1.074 145 R CA -0.221 55.582 56.100 -0.494 0.000 1.105 145 R CB 0.448 30.523 30.300 -0.375 0.000 1.008 145 R HN 0.076 8.346 8.270 0.000 0.000 0.472 146 L N 5.216 126.175 121.223 -0.440 0.000 2.261 146 L HA 0.137 4.479 4.340 0.003 0.000 0.289 146 L C 1.818 178.585 176.870 -0.172 0.000 1.059 146 L CA -0.460 54.205 54.840 -0.292 0.000 0.816 146 L CB 1.190 43.046 42.059 -0.339 0.000 1.191 146 L HN 1.000 9.230 8.230 0.000 0.000 0.431 147 T N 0.956 115.460 114.554 -0.083 0.000 2.469 147 T HA -0.200 4.152 4.350 0.003 0.000 0.254 147 T C 0.809 175.488 174.700 -0.034 0.000 1.214 147 T CA 0.703 62.778 62.100 -0.040 0.000 1.202 147 T CB -0.443 68.423 68.868 -0.003 0.000 0.864 147 T HN 0.387 8.627 8.240 0.000 0.000 0.408 148 V N 1.011 120.912 119.914 -0.022 0.000 3.480 148 V HA -0.103 4.019 4.120 0.003 0.000 0.494 148 V C 0.328 176.423 176.094 0.002 0.000 0.682 148 V CA 0.188 62.485 62.300 -0.005 0.000 2.039 148 V CB -1.835 29.989 31.823 0.002 0.000 2.474 148 V HN 0.982 9.172 8.190 0.000 0.000 0.505 149 S N 0.000 115.704 115.700 0.007 0.000 2.498 149 S HA 0.000 4.472 4.470 0.003 0.000 0.327 149 S CA 0.000 58.205 58.200 0.009 0.000 1.107 149 S CB 0.000 63.206 63.200 0.011 0.000 0.593 149 S HN 0.000 8.310 8.310 0.000 0.000 0.517