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 2kkm_1_A DATA FIRST_RESID 1 DATA SEQUENCE MREDKIAAKK KLHQDKRVHE LARVKFMQDV VNSDTFKGQP IFDHAHTREF DATA SEQUENCE IQSFIERDDT ELDELKKKRR SNRPPSNRQV LLQQRRDQEL KEFKAGFLCP DATA SEQUENCE DLSDAKNMEF LRNWNGTFGL LNTLRLIRIN DKGEQVVGGN E 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 4.481 4.480 0.001 0.000 0.227 1 M C 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 R N 1.425 121.926 120.500 0.002 0.000 2.474 2 R HA 0.221 4.562 4.340 0.001 0.000 0.295 2 R C -0.714 175.587 176.300 0.002 0.000 0.980 2 R CA -0.373 55.728 56.100 0.002 0.000 0.934 2 R CB 0.699 31.000 30.300 0.002 0.000 1.101 2 R HN -0.045 8.226 8.270 0.002 0.000 0.469 3 E N 1.798 121.999 120.200 0.002 0.000 2.221 3 E HA 0.140 4.492 4.350 0.002 0.000 0.268 3 E C -0.696 175.906 176.600 0.002 0.000 0.933 3 E CA -0.568 55.833 56.400 0.002 0.000 0.809 3 E CB 1.176 30.877 29.700 0.002 0.000 1.190 3 E HN 0.117 8.478 8.360 0.002 0.000 0.406 4 D N 1.451 121.853 120.400 0.002 0.000 2.361 4 D HA -0.043 4.598 4.640 0.002 0.000 0.239 4 D C 0.533 176.834 176.300 0.002 0.000 1.200 4 D CA -0.015 53.986 54.000 0.002 0.000 0.915 4 D CB 1.328 42.129 40.800 0.002 0.000 1.170 4 D HN 0.199 8.571 8.370 0.002 0.000 0.444 5 K N -0.874 119.527 120.400 0.002 0.000 2.211 5 K HA -0.186 4.135 4.320 0.001 0.000 0.203 5 K C 0.612 177.213 176.600 0.002 0.000 1.050 5 K CA 0.847 57.135 56.287 0.002 0.000 0.945 5 K CB 0.207 32.707 32.500 0.001 0.000 0.732 5 K HN 0.047 8.298 8.250 0.002 0.000 0.451 6 I N 0.557 121.128 120.570 0.002 0.000 2.441 6 I HA -0.144 4.027 4.170 0.002 0.000 0.287 6 I C -1.713 174.406 176.117 0.002 0.000 1.049 6 I CA -0.320 60.981 61.300 0.002 0.000 1.381 6 I CB 0.688 38.690 38.000 0.003 0.000 1.409 6 I HN -0.613 7.878 8.210 0.002 -0.280 0.523 7 A N 7.021 129.842 122.820 0.002 0.000 2.271 7 A HA 0.173 4.495 4.320 0.002 0.000 0.288 7 A C -0.852 176.734 177.584 0.003 0.000 1.094 7 A CA -0.930 51.108 52.037 0.002 0.000 0.828 7 A CB 1.208 20.209 19.000 0.002 0.000 1.091 7 A HN 0.023 8.174 8.150 0.002 0.000 0.493 8 A N 0.833 123.655 122.820 0.003 0.000 2.500 8 A HA -0.074 4.249 4.320 0.005 0.000 0.285 8 A C 0.008 177.595 177.584 0.004 0.000 1.183 8 A CA 0.027 52.066 52.037 0.004 0.000 0.851 8 A CB -0.651 18.352 19.000 0.005 0.000 1.091 8 A HN 0.279 8.430 8.150 0.003 0.000 0.521 9 K N 3.864 124.266 120.400 0.005 0.000 2.295 9 K HA -0.010 4.312 4.320 0.003 0.000 0.270 9 K C -0.475 176.128 176.600 0.006 0.000 1.011 9 K CA 0.273 56.563 56.287 0.004 0.000 0.953 9 K CB 0.985 33.487 32.500 0.005 0.000 0.956 9 K HN 0.283 8.536 8.250 0.005 0.000 0.477 10 K N 2.085 122.488 120.400 0.005 0.000 2.258 10 K HA 0.223 4.547 4.320 0.007 0.000 0.236 10 K C -1.444 175.161 176.600 0.008 0.000 1.008 10 K CA -1.253 55.037 56.287 0.005 0.000 0.869 10 K CB 1.493 33.994 32.500 0.002 0.000 1.171 10 K HN 0.034 8.287 8.250 0.004 0.000 0.447 11 K N 0.322 120.728 120.400 0.010 0.000 2.110 11 K HA 0.037 4.372 4.320 0.023 0.000 0.263 11 K C 0.366 176.974 176.600 0.014 0.000 0.975 11 K CA -0.077 56.221 56.287 0.019 0.000 0.895 11 K CB 0.552 33.064 32.500 0.021 0.000 1.060 11 K HN 0.181 8.436 8.250 0.008 0.000 0.448 12 L N 2.115 123.355 121.223 0.029 0.000 2.249 12 L HA 0.024 4.338 4.340 -0.042 0.000 0.207 12 L C 0.566 177.377 176.870 -0.098 0.000 1.090 12 L CA 0.698 55.521 54.840 -0.028 0.000 0.802 12 L CB 0.381 42.424 42.059 -0.026 0.000 0.947 12 L HN 0.233 8.500 8.230 0.063 0.000 0.453 13 H N -0.523 118.516 119.070 -0.052 0.000 2.527 13 H HA 0.209 4.729 4.556 -0.060 0.000 0.321 13 H C -0.727 174.554 175.328 -0.078 0.000 1.087 13 H CA -0.600 55.404 56.048 -0.073 0.000 1.337 13 H CB 0.630 30.326 29.762 -0.109 0.000 1.440 13 H HN -0.474 7.920 8.280 0.189 0.000 0.490 14 Q N 3.439 123.249 119.800 0.016 0.000 2.297 14 Q HA -0.027 4.314 4.340 0.001 0.000 0.267 14 Q C -0.365 175.624 176.000 -0.018 0.000 1.006 14 Q CA 0.217 56.020 55.803 -0.000 0.000 0.896 14 Q CB 0.669 29.405 28.738 -0.004 0.000 1.186 14 Q HN 0.250 8.512 8.270 -0.013 0.000 0.392 15 D N 2.996 123.388 120.400 -0.014 0.000 2.304 15 D HA 0.090 4.647 4.640 -0.139 0.000 0.247 15 D C -0.360 175.972 176.300 0.052 0.000 1.089 15 D CA 0.000 53.985 54.000 -0.025 0.000 0.910 15 D CB 1.203 42.017 40.800 0.022 0.000 1.199 15 D HN 0.114 8.486 8.370 0.003 0.000 0.426 16 K N 0.344 120.824 120.400 0.134 0.000 2.144 16 K HA 0.108 4.518 4.320 0.150 0.000 0.270 16 K C -0.207 176.531 176.600 0.230 0.000 1.005 16 K CA -0.303 56.116 56.287 0.220 0.000 0.932 16 K CB 0.976 33.693 32.500 0.362 0.000 1.021 16 K HN 0.140 8.460 8.250 0.117 0.000 0.462 17 R N 2.378 122.986 120.500 0.180 0.000 2.528 17 R HA 0.188 4.626 4.340 0.163 0.000 0.271 17 R C 1.669 178.089 176.300 0.200 0.000 1.056 17 R CA -0.569 55.634 56.100 0.171 0.000 1.117 17 R CB 1.114 31.498 30.300 0.140 0.000 1.085 17 R HN 0.490 8.855 8.270 0.158 0.000 0.530 18 V N 0.097 120.132 119.914 0.202 0.000 3.026 18 V HA -0.320 3.922 4.120 0.203 0.000 0.265 18 V C 1.001 177.280 176.094 0.309 0.000 1.121 18 V CA 2.147 64.581 62.300 0.223 0.000 1.142 18 V CB -0.345 31.598 31.823 0.201 0.000 0.730 18 V HN 0.469 8.763 8.190 0.174 0.000 0.503 19 H N -0.478 118.707 119.070 0.192 0.000 2.456 19 H HA -0.300 4.552 4.556 0.492 0.000 0.296 19 H C 0.965 176.374 175.328 0.135 0.000 1.079 19 H CA 2.374 58.589 56.048 0.277 0.000 1.322 19 H CB 0.345 30.225 29.762 0.196 0.000 1.388 19 H HN 0.272 8.686 8.280 0.337 0.068 0.538 20 E N -1.836 118.404 120.200 0.067 0.000 2.079 20 E HA -0.115 4.079 4.350 -0.260 0.000 0.191 20 E C 1.309 177.789 176.600 -0.201 0.000 0.961 20 E CA 2.251 58.578 56.400 -0.122 0.000 0.823 20 E CB 0.446 30.119 29.700 -0.045 0.000 0.789 20 E HN -0.415 8.016 8.360 0.159 0.024 0.459 21 L N -0.868 120.308 121.223 -0.079 0.000 2.044 21 L HA -0.284 3.816 4.340 -0.400 0.000 0.205 21 L C 1.957 178.661 176.870 -0.277 0.000 1.075 21 L CA 3.626 58.362 54.840 -0.173 0.000 0.747 21 L CB -0.323 41.832 42.059 0.159 0.000 0.903 21 L HN -0.654 7.604 8.230 0.047 0.000 0.435 22 A N -1.626 121.174 122.820 -0.032 0.000 2.015 22 A HA -0.304 4.060 4.320 0.073 0.000 0.219 22 A C 2.034 179.516 177.584 -0.170 0.000 1.163 22 A CA 2.911 54.981 52.037 0.054 0.000 0.646 22 A CB -0.975 18.209 19.000 0.306 0.000 0.806 22 A HN 0.030 8.112 8.150 0.077 0.114 0.448 23 R N -1.147 119.012 120.500 -0.567 0.000 2.073 23 R HA -0.356 3.108 4.340 -1.459 0.000 0.234 23 R C 1.880 177.864 176.300 -0.527 0.000 1.134 23 R CA 3.482 58.993 56.100 -0.981 0.000 0.952 23 R CB -0.133 29.536 30.300 -1.053 0.000 0.850 23 R HN -0.336 7.652 8.270 -0.427 0.026 0.433 24 V N -0.101 119.474 119.914 -0.565 0.000 2.358 24 V HA -0.407 3.445 4.120 -0.446 0.000 0.246 24 V C 1.581 177.367 176.094 -0.512 0.000 1.047 24 V CA 4.568 66.508 62.300 -0.600 0.000 1.035 24 V CB -0.243 31.022 31.823 -0.930 0.000 0.658 24 V HN -0.588 7.237 8.190 -0.609 0.000 0.452 25 K N 0.813 120.909 120.400 -0.506 0.000 2.063 25 K HA -0.247 4.063 4.320 -0.017 0.000 0.208 25 K C 2.261 178.831 176.600 -0.050 0.000 1.048 25 K CA 2.813 59.024 56.287 -0.127 0.000 0.928 25 K CB -0.504 32.063 32.500 0.113 0.000 0.713 25 K HN 0.028 7.903 8.250 -0.625 0.000 0.442 26 F N 0.891 120.721 119.950 -0.200 0.000 2.075 26 F HA -0.380 4.076 4.527 -0.119 0.000 0.297 26 F C 1.690 177.305 175.800 -0.307 0.000 1.113 26 F CA 3.580 61.460 58.000 -0.199 0.000 1.218 26 F CB -0.049 38.840 39.000 -0.184 0.000 0.984 26 F HN -0.099 8.102 8.300 0.007 0.103 0.472 27 M N -1.454 117.877 119.600 -0.449 0.000 2.080 27 M HA -0.615 3.299 4.480 -0.942 0.000 0.260 27 M C 2.088 178.145 176.300 -0.406 0.000 1.068 27 M CA 4.252 59.210 55.300 -0.569 0.000 1.109 27 M CB -0.304 32.097 32.600 -0.333 0.000 1.342 27 M HN -0.626 7.537 8.290 -0.212 0.000 0.405 28 Q N -0.035 119.618 119.800 -0.244 0.000 2.030 28 Q HA -0.439 3.859 4.340 -0.069 0.000 0.204 28 Q C 2.033 177.963 176.000 -0.117 0.000 0.986 28 Q CA 3.535 59.273 55.803 -0.107 0.000 0.843 28 Q CB -0.038 28.706 28.738 0.009 0.000 0.904 28 Q HN 0.456 8.471 8.270 -0.244 0.109 0.420 29 D N -0.464 119.848 120.400 -0.147 0.000 2.149 29 D HA -0.268 4.341 4.640 -0.051 0.000 0.198 29 D C 2.720 178.911 176.300 -0.182 0.000 0.990 29 D CA 3.347 57.275 54.000 -0.120 0.000 0.839 29 D CB -0.052 40.697 40.800 -0.084 0.000 0.948 29 D HN 0.067 8.232 8.370 -0.152 0.113 0.460 30 V N 0.718 120.399 119.914 -0.389 0.000 2.343 30 V HA -0.452 3.528 4.120 -0.233 0.000 0.247 30 V C 1.771 177.831 176.094 -0.058 0.000 1.051 30 V CA 3.984 66.075 62.300 -0.349 0.000 1.036 30 V CB 0.055 31.367 31.823 -0.851 0.000 0.654 30 V HN 0.144 7.981 8.190 -0.573 0.009 0.451 31 V N -0.930 118.955 119.914 -0.049 0.000 2.453 31 V HA -0.353 3.882 4.120 0.192 0.000 0.247 31 V C 2.235 178.355 176.094 0.044 0.000 1.048 31 V CA 3.331 65.681 62.300 0.083 0.000 1.049 31 V CB -0.703 31.175 31.823 0.090 0.000 0.672 31 V HN -0.359 7.653 8.190 -0.157 0.083 0.457 32 N N -1.084 117.618 118.700 0.003 0.000 2.457 32 N HA -0.055 4.692 4.740 0.012 0.000 0.180 32 N C -0.021 175.492 175.510 0.005 0.000 1.050 32 N CA 1.683 54.736 53.050 0.005 0.000 0.906 32 N CB 0.411 38.898 38.487 0.000 0.000 0.968 32 N HN -0.005 8.269 8.380 -0.029 0.089 0.445 33 S N -0.977 114.725 115.700 0.003 0.000 2.722 33 S HA 0.230 4.701 4.470 0.003 0.000 0.292 33 S C -0.621 173.989 174.600 0.016 0.000 1.135 33 S CA -0.739 57.465 58.200 0.005 0.000 1.003 33 S CB 3.157 66.356 63.200 -0.002 0.000 1.067 33 S HN -0.271 7.994 8.310 -0.004 0.042 0.546 34 D N -0.593 119.808 120.400 0.002 0.000 2.378 34 D HA -0.094 4.543 4.640 -0.005 0.000 0.227 34 D C 0.810 177.088 176.300 -0.037 0.000 1.012 34 D CA 1.833 55.825 54.000 -0.012 0.000 0.905 34 D CB -0.359 40.430 40.800 -0.019 0.000 0.895 34 D HN 0.439 8.809 8.370 -0.001 0.000 0.532 35 T N 2.063 116.608 114.554 -0.015 0.000 2.607 35 T HA -0.290 3.995 4.350 -0.108 0.000 0.267 35 T C 0.837 175.414 174.700 -0.206 0.000 1.049 35 T CA 3.065 65.136 62.100 -0.049 0.000 1.162 35 T CB 0.263 69.183 68.868 0.088 0.000 0.863 35 T HN -0.758 7.390 8.240 0.009 0.098 0.424 36 F N -3.030 116.958 119.950 0.064 0.000 2.811 36 F HA 0.138 4.726 4.527 0.101 0.000 0.342 36 F C 0.124 175.958 175.800 0.056 0.000 1.203 36 F CA -0.708 57.364 58.000 0.120 0.000 1.173 36 F CB 1.217 40.413 39.000 0.327 0.000 1.094 36 F HN -0.540 7.896 8.300 0.226 0.000 0.510 37 K N 2.627 123.098 120.400 0.118 0.000 2.152 37 K HA -0.206 4.344 4.320 0.072 -0.187 0.206 37 K C 1.115 177.732 176.600 0.030 0.000 1.048 37 K CA 2.616 58.939 56.287 0.060 0.000 0.933 37 K CB -0.223 32.291 32.500 0.023 0.000 0.721 37 K HN -0.587 7.591 8.250 0.070 0.113 0.447 38 G N -3.293 105.518 108.800 0.019 0.000 2.509 38 G HA2 -0.101 3.852 3.960 -0.011 0.000 0.218 38 G HA3 -0.101 3.852 3.960 -0.010 0.000 0.218 38 G C 0.239 175.129 174.900 -0.017 0.000 1.124 38 G CA 0.037 45.135 45.100 -0.004 0.000 0.776 38 G HN 0.104 8.383 8.290 0.014 0.019 0.547 39 Q N -0.072 119.722 119.800 -0.010 0.000 2.368 39 Q HA 0.461 4.711 4.340 -0.150 0.000 0.256 39 Q C -1.298 174.536 176.000 -0.278 0.000 0.980 39 Q CA -3.000 52.704 55.803 -0.166 0.000 0.887 39 Q CB 0.200 28.805 28.738 -0.222 0.000 1.221 39 Q HN -0.354 7.762 8.270 0.068 0.195 0.458 40 P HA 0.023 4.378 4.420 -0.108 0.000 0.216 40 P C -1.133 176.022 177.300 -0.241 0.000 1.156 40 P CA 0.908 63.905 63.100 -0.172 0.000 0.855 40 P CB 0.577 32.218 31.700 -0.099 0.000 0.786 41 I N -2.977 117.391 120.570 -0.337 0.000 2.828 41 I HA 0.094 4.181 4.170 -0.138 0.000 0.302 41 I C -1.791 174.058 176.117 -0.446 0.000 1.101 41 I CA -1.957 59.191 61.300 -0.252 0.000 1.031 41 I CB 2.583 40.539 38.000 -0.074 0.000 1.231 41 I HN -0.571 7.436 8.210 -0.339 0.000 0.427 42 F N -0.712 119.250 119.950 0.020 0.000 2.697 42 F HA 0.247 4.772 4.527 -0.003 0.000 0.386 42 F C -1.169 174.710 175.800 0.131 0.000 1.154 42 F CA -1.378 56.641 58.000 0.032 0.000 1.108 42 F CB 2.682 41.673 39.000 -0.015 0.000 1.429 42 F HN 0.218 8.639 8.300 0.202 0.000 0.509 43 D N -2.660 118.013 120.400 0.454 0.000 2.758 43 D HA 0.470 5.296 4.640 0.311 0.000 0.279 43 D C 0.400 176.916 176.300 0.360 0.000 1.111 43 D CA -2.462 51.740 54.000 0.337 0.000 1.109 43 D CB 2.482 43.421 40.800 0.231 0.000 1.428 43 D HN -0.011 8.728 8.370 0.616 0.000 0.586 44 H N -2.691 116.433 119.070 0.089 0.000 2.529 44 H HA -0.037 4.566 4.556 0.079 0.000 0.277 44 H C 1.395 176.736 175.328 0.022 0.000 0.999 44 H CA 1.807 57.891 56.048 0.061 0.000 1.256 44 H CB 0.545 30.334 29.762 0.045 0.000 1.402 44 H HN 0.287 8.757 8.280 0.317 0.000 0.566 45 A N 0.205 123.081 122.820 0.094 0.000 1.897 45 A HA -0.243 4.064 4.320 -0.021 0.000 0.215 45 A C 1.552 179.039 177.584 -0.162 0.000 1.181 45 A CA 2.792 54.794 52.037 -0.059 0.000 0.620 45 A CB -0.398 18.517 19.000 -0.143 0.000 0.821 45 A HN -0.255 8.325 8.150 0.114 -0.362 0.443 46 H N -2.110 116.916 119.070 -0.073 0.000 2.491 46 H HA -0.170 4.126 4.556 -0.433 0.000 0.290 46 H C 2.602 177.757 175.328 -0.289 0.000 1.050 46 H CA 3.419 59.290 56.048 -0.295 0.000 1.309 46 H CB -0.310 29.308 29.762 -0.241 0.000 1.392 46 H HN 0.185 8.841 8.280 -0.011 -0.382 0.554 47 T N 3.695 118.260 114.554 0.018 0.000 2.595 47 T HA -0.475 3.901 4.350 0.043 0.000 0.264 47 T C 1.463 176.166 174.700 0.005 0.000 1.058 47 T CA 5.609 67.721 62.100 0.019 0.000 1.166 47 T CB -0.122 68.737 68.868 -0.016 0.000 0.863 47 T HN -0.224 7.932 8.240 0.083 0.134 0.415 48 R N 0.620 121.124 120.500 0.007 0.000 2.105 48 R HA -0.424 3.929 4.340 0.021 0.000 0.239 48 R C 1.994 178.236 176.300 -0.096 0.000 1.135 48 R CA 3.722 59.820 56.100 -0.003 0.000 0.967 48 R CB -0.211 30.119 30.300 0.050 0.000 0.861 48 R HN -0.564 7.719 8.270 0.021 0.000 0.442 49 E N -0.265 119.843 120.200 -0.154 0.000 2.033 49 E HA -0.358 3.898 4.350 -0.157 0.000 0.199 49 E C 2.224 178.743 176.600 -0.136 0.000 1.011 49 E CA 3.408 59.672 56.400 -0.227 0.000 0.815 49 E CB -0.189 29.257 29.700 -0.424 0.000 0.755 49 E HN -0.438 7.752 8.360 -0.161 0.073 0.451 50 F N -1.946 117.989 119.950 -0.025 0.000 2.234 50 F HA -0.118 4.458 4.527 0.082 0.000 0.296 50 F C 2.607 178.369 175.800 -0.064 0.000 1.089 50 F CA 2.370 60.388 58.000 0.030 0.000 1.343 50 F CB -0.235 38.818 39.000 0.088 0.000 1.040 50 F HN -0.084 8.074 8.300 -0.238 0.000 0.498 51 I N -0.236 120.376 120.570 0.070 0.000 2.179 51 I HA -0.509 3.661 4.170 0.001 0.000 0.242 51 I C 2.184 178.132 176.117 -0.283 0.000 1.088 51 I CA 2.741 63.986 61.300 -0.092 0.000 1.357 51 I CB -1.313 36.604 38.000 -0.139 0.000 1.051 51 I HN 0.680 8.823 8.210 0.066 0.107 0.409 52 Q N -0.110 119.489 119.800 -0.334 0.000 2.119 52 Q HA -0.313 3.684 4.340 -0.572 0.000 0.201 52 Q C 2.349 178.218 176.000 -0.219 0.000 0.972 52 Q CA 3.032 58.611 55.803 -0.372 0.000 0.847 52 Q CB -0.699 27.872 28.738 -0.280 0.000 0.903 52 Q HN 0.409 8.412 8.270 -0.250 0.117 0.433 53 S N 1.258 116.883 115.700 -0.124 0.000 2.382 53 S HA -0.330 4.076 4.470 -0.107 0.000 0.228 53 S C 1.843 176.342 174.600 -0.168 0.000 1.027 53 S CA 4.424 62.558 58.200 -0.111 0.000 0.991 53 S CB -0.230 62.949 63.200 -0.035 0.000 0.823 53 S HN -0.558 7.702 8.310 -0.083 0.000 0.469 54 F N 2.144 121.899 119.950 -0.325 0.000 2.134 54 F HA -0.286 4.008 4.527 -0.387 0.000 0.299 54 F C 0.382 176.063 175.800 -0.199 0.000 1.097 54 F CA 3.145 60.958 58.000 -0.313 0.000 1.264 54 F CB 0.308 39.153 39.000 -0.257 0.000 1.001 54 F HN -0.403 7.788 8.300 -0.026 0.094 0.479 55 I N -2.961 117.469 120.570 -0.234 0.000 2.235 55 I HA -0.387 3.618 4.170 -0.275 0.000 0.241 55 I C 2.142 178.115 176.117 -0.240 0.000 1.085 55 I CA 2.877 64.014 61.300 -0.272 0.000 1.378 55 I CB 0.437 38.243 38.000 -0.323 0.000 1.076 55 I HN -0.665 7.363 8.210 -0.171 0.079 0.415 56 E N -0.258 119.815 120.200 -0.211 0.000 2.516 56 E HA -0.187 4.246 4.350 -0.139 -0.166 0.199 56 E C 2.305 178.817 176.600 -0.146 0.000 1.069 56 E CA 1.073 57.380 56.400 -0.156 0.000 0.876 56 E CB -0.399 29.221 29.700 -0.133 0.000 0.843 56 E HN 0.435 8.547 8.360 -0.224 0.114 0.530 57 R N 0.533 120.918 120.500 -0.191 0.000 2.170 57 R HA -0.352 3.906 4.340 -0.136 0.000 0.242 57 R C 1.136 177.349 176.300 -0.144 0.000 1.145 57 R CA 2.775 58.769 56.100 -0.177 0.000 0.984 57 R CB -0.504 29.643 30.300 -0.254 0.000 0.869 57 R HN -0.396 7.660 8.270 -0.237 0.071 0.455 58 D N -3.117 117.193 120.400 -0.150 0.000 2.178 58 D HA -0.276 4.298 4.640 -0.111 0.000 0.201 58 D C 1.335 177.586 176.300 -0.081 0.000 0.980 58 D CA 3.212 57.144 54.000 -0.113 0.000 0.842 58 D CB -0.514 40.221 40.800 -0.108 0.000 0.948 58 D HN -0.318 7.905 8.370 -0.175 0.042 0.472 59 D N 0.103 120.456 120.400 -0.079 0.000 2.183 59 D HA -0.140 4.469 4.640 -0.051 0.000 0.203 59 D C 2.037 178.308 176.300 -0.048 0.000 0.969 59 D CA 2.844 56.809 54.000 -0.057 0.000 0.842 59 D CB 0.267 41.034 40.800 -0.055 0.000 0.957 59 D HN -0.129 8.031 8.370 -0.093 0.154 0.484 60 T N 1.665 116.187 114.554 -0.054 0.000 2.788 60 T HA -0.405 3.926 4.350 -0.031 0.000 0.268 60 T C 1.622 176.300 174.700 -0.037 0.000 1.044 60 T CA 4.486 66.561 62.100 -0.041 0.000 1.139 60 T CB -0.111 68.731 68.868 -0.043 0.000 0.867 60 T HN -0.671 7.422 8.240 -0.069 0.105 0.454 61 E N 2.165 122.338 120.200 -0.046 0.000 2.112 61 E HA -0.208 4.123 4.350 -0.032 0.000 0.190 61 E C 2.026 178.606 176.600 -0.033 0.000 0.979 61 E CA 2.240 58.616 56.400 -0.039 0.000 0.814 61 E CB 0.162 29.832 29.700 -0.049 0.000 0.762 61 E HN -0.735 7.476 8.360 -0.059 0.114 0.460 62 L N -0.455 120.745 121.223 -0.037 0.000 2.131 62 L HA -0.307 4.016 4.340 -0.028 0.000 0.210 62 L C 1.323 178.179 176.870 -0.024 0.000 1.092 62 L CA 2.628 57.450 54.840 -0.031 0.000 0.759 62 L CB -0.053 41.985 42.059 -0.034 0.000 0.903 62 L HN 0.328 8.346 8.230 -0.045 0.185 0.435 63 D N -1.634 118.752 120.400 -0.024 0.000 2.178 63 D HA -0.349 4.281 4.640 -0.017 0.000 0.201 63 D C 1.699 177.990 176.300 -0.014 0.000 0.980 63 D CA 3.522 57.511 54.000 -0.018 0.000 0.842 63 D CB -0.043 40.746 40.800 -0.017 0.000 0.948 63 D HN 0.233 8.372 8.370 -0.028 0.214 0.472 64 E N -1.040 119.151 120.200 -0.015 0.000 2.150 64 E HA -0.267 4.077 4.350 -0.009 0.000 0.193 64 E C 2.376 178.970 176.600 -0.011 0.000 0.985 64 E CA 2.689 59.082 56.400 -0.012 0.000 0.814 64 E CB -0.100 29.593 29.700 -0.012 0.000 0.752 64 E HN -0.578 7.659 8.360 -0.018 0.112 0.466 65 L N -2.250 118.965 121.223 -0.013 0.000 2.109 65 L HA -0.318 4.015 4.340 -0.011 0.000 0.207 65 L C 2.012 178.876 176.870 -0.011 0.000 1.086 65 L CA 2.596 57.429 54.840 -0.012 0.000 0.760 65 L CB -0.379 41.671 42.059 -0.015 0.000 0.910 65 L HN -0.782 7.318 8.230 -0.016 0.120 0.437 66 K N -2.483 117.910 120.400 -0.012 0.000 2.211 66 K HA -0.348 3.966 4.320 -0.009 0.000 0.203 66 K C 2.236 178.831 176.600 -0.008 0.000 1.050 66 K CA 3.238 59.519 56.287 -0.010 0.000 0.945 66 K CB -0.512 31.981 32.500 -0.011 0.000 0.732 66 K HN 0.014 8.179 8.250 -0.013 0.078 0.451 67 K N -0.004 120.391 120.400 -0.008 0.000 2.031 67 K HA -0.266 4.051 4.320 -0.005 0.000 0.205 67 K C 2.211 178.808 176.600 -0.005 0.000 1.049 67 K CA 3.058 59.342 56.287 -0.006 0.000 0.939 67 K CB -0.129 32.367 32.500 -0.005 0.000 0.717 67 K HN -0.065 8.029 8.250 -0.009 0.150 0.438 68 K N -1.643 118.754 120.400 -0.005 0.000 2.504 68 K HA -0.138 4.179 4.320 -0.004 0.000 0.195 68 K C 1.555 178.152 176.600 -0.005 0.000 1.036 68 K CA 1.955 58.240 56.287 -0.005 0.000 0.984 68 K CB -0.515 31.982 32.500 -0.005 0.000 0.788 68 K HN -0.316 7.930 8.250 -0.007 0.000 0.488 69 R N -0.338 120.159 120.500 -0.005 0.000 2.127 69 R HA -0.363 3.974 4.340 -0.005 0.000 0.238 69 R C 2.354 178.652 176.300 -0.004 0.000 1.134 69 R CA 3.257 59.355 56.100 -0.005 0.000 0.975 69 R CB -0.280 30.017 30.300 -0.005 0.000 0.865 69 R HN -0.566 7.529 8.270 -0.006 0.172 0.447 70 R N -2.492 118.006 120.500 -0.003 0.000 2.276 70 R HA -0.045 4.293 4.340 -0.003 0.000 0.203 70 R C 0.868 177.166 176.300 -0.002 0.000 1.017 70 R CA 1.642 57.741 56.100 -0.003 0.000 1.010 70 R CB -0.030 30.268 30.300 -0.002 0.000 0.900 70 R HN -0.433 7.815 8.270 -0.004 0.020 0.469 71 S N -1.406 114.293 115.700 -0.003 0.000 2.607 71 S HA -0.032 4.437 4.470 -0.002 0.000 0.224 71 S C -0.452 174.147 174.600 -0.002 0.000 0.969 71 S CA 1.075 59.274 58.200 -0.002 0.000 0.927 71 S CB 0.045 63.244 63.200 -0.002 0.000 0.772 71 S HN -0.531 7.586 8.310 -0.003 0.192 0.533 72 N N -2.303 116.396 118.700 -0.002 0.000 2.829 72 N HA -0.378 4.361 4.740 -0.003 0.000 0.250 72 N C -1.503 174.006 175.510 -0.003 0.000 1.090 72 N CA 1.443 54.492 53.050 -0.002 0.000 0.781 72 N CB -0.542 37.944 38.487 -0.002 0.000 1.124 72 N HN -0.544 7.628 8.380 -0.003 0.206 0.559 73 R N -0.301 120.198 120.500 -0.003 0.000 2.855 73 R HA 0.391 4.729 4.340 -0.003 0.000 0.261 73 R C -2.704 173.593 176.300 -0.004 0.000 1.826 73 R CA -3.186 52.912 56.100 -0.003 0.000 1.435 73 R CB 1.485 31.783 30.300 -0.003 0.000 1.383 73 R HN -0.762 7.467 8.270 -0.003 0.039 0.583 74 P HA 0.491 4.907 4.420 -0.006 0.000 0.294 74 P C -2.484 174.812 177.300 -0.006 0.000 1.294 74 P CA -2.386 60.711 63.100 -0.006 0.000 0.827 74 P CB 0.231 31.927 31.700 -0.006 0.000 0.992 75 P HA 0.186 4.602 4.420 -0.006 0.000 0.268 75 P C 0.215 177.510 177.300 -0.008 0.000 1.485 75 P CA -0.305 62.791 63.100 -0.007 0.000 1.102 75 P CB -0.706 30.989 31.700 -0.009 0.000 1.501 76 S N 4.914 120.610 115.700 -0.006 0.000 2.374 76 S HA -0.453 4.013 4.470 -0.006 0.000 0.227 76 S C 0.789 175.385 174.600 -0.007 0.000 1.037 76 S CA 3.340 61.536 58.200 -0.006 0.000 1.024 76 S CB -0.217 62.980 63.200 -0.005 0.000 0.861 76 S HN 0.096 8.402 8.310 -0.006 0.000 0.456 77 N N 0.281 118.977 118.700 -0.007 0.000 2.278 77 N HA -0.049 4.686 4.740 -0.007 0.000 0.181 77 N C 1.414 176.918 175.510 -0.009 0.000 1.023 77 N CA 2.272 55.317 53.050 -0.007 0.000 0.862 77 N CB 0.190 38.673 38.487 -0.006 0.000 1.003 77 N HN 0.189 8.551 8.380 -0.007 0.013 0.431 78 R N -0.262 120.232 120.500 -0.010 0.000 2.148 78 R HA -0.259 4.073 4.340 -0.013 0.000 0.223 78 R C 2.141 178.432 176.300 -0.015 0.000 1.088 78 R CA 3.026 59.119 56.100 -0.012 0.000 0.985 78 R CB -0.178 30.114 30.300 -0.012 0.000 0.880 78 R HN 0.136 8.400 8.270 -0.009 0.000 0.451 79 Q N -0.181 119.611 119.800 -0.013 0.000 2.167 79 Q HA -0.224 4.106 4.340 -0.017 0.000 0.202 79 Q C 2.238 178.228 176.000 -0.016 0.000 0.970 79 Q CA 3.342 59.136 55.803 -0.015 0.000 0.855 79 Q CB -0.074 28.656 28.738 -0.013 0.000 0.911 79 Q HN -0.062 8.179 8.270 -0.012 0.022 0.438 80 V N -0.391 119.515 119.914 -0.013 0.000 2.346 80 V HA -0.287 3.825 4.120 -0.013 0.000 0.244 80 V C 2.340 178.425 176.094 -0.015 0.000 1.037 80 V CA 2.930 65.223 62.300 -0.013 0.000 1.029 80 V CB -0.501 31.316 31.823 -0.010 0.000 0.663 80 V HN -0.780 7.391 8.190 -0.012 0.012 0.454 81 L N 0.823 122.037 121.223 -0.015 0.000 2.042 81 L HA -0.208 4.326 4.340 -0.014 -0.202 0.210 81 L C 2.186 179.042 176.870 -0.022 0.000 1.076 81 L CA 3.012 57.842 54.840 -0.016 0.000 0.749 81 L CB -0.457 41.593 42.059 -0.015 0.000 0.893 81 L HN -0.029 8.193 8.230 -0.013 0.000 0.432 82 L N -2.080 119.128 121.223 -0.025 0.000 2.046 82 L HA -0.431 3.887 4.340 -0.036 0.000 0.208 82 L C 1.598 178.447 176.870 -0.035 0.000 1.077 82 L CA 3.362 58.183 54.840 -0.032 0.000 0.747 82 L CB -0.484 41.556 42.059 -0.032 0.000 0.896 82 L HN 0.058 8.170 8.230 -0.022 0.105 0.432 83 Q N -1.763 118.020 119.800 -0.028 0.000 2.167 83 Q HA -0.354 3.966 4.340 -0.033 0.000 0.202 83 Q C 2.472 178.458 176.000 -0.023 0.000 0.970 83 Q CA 2.761 58.548 55.803 -0.027 0.000 0.855 83 Q CB -0.094 28.631 28.738 -0.022 0.000 0.911 83 Q HN -0.662 7.519 8.270 -0.025 0.074 0.438 84 Q N -1.063 118.726 119.800 -0.019 0.000 2.167 84 Q HA -0.337 3.997 4.340 -0.010 0.000 0.202 84 Q C 2.471 178.461 176.000 -0.016 0.000 0.970 84 Q CA 2.964 58.759 55.803 -0.014 0.000 0.855 84 Q CB -0.253 28.478 28.738 -0.012 0.000 0.911 84 Q HN -0.071 8.067 8.270 -0.020 0.120 0.438 85 R N -0.271 120.214 120.500 -0.026 0.000 2.092 85 R HA -0.282 4.042 4.340 -0.027 0.000 0.231 85 R C 1.831 178.114 176.300 -0.029 0.000 1.119 85 R CA 3.272 59.352 56.100 -0.033 0.000 0.970 85 R CB -0.136 30.133 30.300 -0.052 0.000 0.864 85 R HN -0.381 7.760 8.270 -0.029 0.112 0.440 86 R N -0.977 119.503 120.500 -0.034 0.000 2.083 86 R HA -0.377 3.936 4.340 -0.044 0.000 0.237 86 R C 1.643 177.936 176.300 -0.011 0.000 1.137 86 R CA 3.819 59.898 56.100 -0.035 0.000 0.951 86 R CB -0.410 29.863 30.300 -0.044 0.000 0.851 86 R HN -0.658 7.498 8.270 -0.037 0.092 0.434 87 D N -1.612 118.785 120.400 -0.004 0.000 2.123 87 D HA -0.353 4.294 4.640 0.012 0.000 0.196 87 D C 2.125 178.442 176.300 0.029 0.000 0.992 87 D CA 3.635 57.642 54.000 0.011 0.000 0.833 87 D CB -0.046 40.758 40.800 0.007 0.000 0.954 87 D HN -0.528 7.759 8.370 -0.011 0.077 0.455 88 Q N -0.667 119.148 119.800 0.026 0.000 2.046 88 Q HA -0.352 4.018 4.340 0.049 0.000 0.200 88 Q C 2.338 178.392 176.000 0.089 0.000 0.975 88 Q CA 3.261 59.092 55.803 0.046 0.000 0.836 88 Q CB 0.077 28.830 28.738 0.026 0.000 0.896 88 Q HN -0.580 7.620 8.270 0.011 0.077 0.428 89 E N 0.194 120.444 120.200 0.084 0.000 2.077 89 E HA -0.314 4.207 4.350 0.285 0.000 0.193 89 E C 2.826 179.510 176.600 0.141 0.000 0.989 89 E CA 2.980 59.481 56.400 0.168 0.000 0.800 89 E CB -0.042 29.735 29.700 0.129 0.000 0.746 89 E HN 0.019 8.403 8.360 0.040 0.000 0.452 90 L N -1.928 119.339 121.223 0.073 0.000 2.141 90 L HA -0.306 4.096 4.340 0.103 0.000 0.209 90 L C 1.965 178.932 176.870 0.161 0.000 1.094 90 L CA 3.030 57.932 54.840 0.105 0.000 0.763 90 L CB -0.407 41.688 42.059 0.061 0.000 0.908 90 L HN 0.649 8.796 8.230 0.044 0.109 0.437 91 K N -0.319 120.153 120.400 0.120 0.000 2.097 91 K HA -0.352 4.015 4.320 0.077 0.000 0.205 91 K C 2.224 178.905 176.600 0.134 0.000 1.050 91 K CA 3.300 59.648 56.287 0.101 0.000 0.938 91 K CB -0.285 32.259 32.500 0.073 0.000 0.718 91 K HN -0.183 8.005 8.250 0.101 0.122 0.442 92 E N -0.595 119.730 120.200 0.210 0.000 2.107 92 E HA -0.309 4.160 4.350 0.198 0.000 0.191 92 E C 1.850 178.685 176.600 0.391 0.000 0.982 92 E CA 2.609 59.181 56.400 0.287 0.000 0.809 92 E CB -0.014 29.916 29.700 0.385 0.000 0.756 92 E HN -0.477 7.923 8.360 0.212 0.088 0.459 93 F N 0.176 120.250 119.950 0.206 0.000 2.134 93 F HA -0.286 4.433 4.527 0.320 0.000 0.299 93 F C 1.925 177.765 175.800 0.066 0.000 1.097 93 F CA 2.251 60.299 58.000 0.079 0.000 1.264 93 F CB 0.308 39.129 39.000 -0.298 0.000 1.001 93 F HN -0.207 8.256 8.300 0.392 0.071 0.479 94 K N 0.013 120.364 120.400 -0.082 0.000 2.283 94 K HA -0.160 4.136 4.320 -0.366 -0.195 0.202 94 K C 0.737 177.269 176.600 -0.113 0.000 1.048 94 K CA 1.927 58.108 56.287 -0.176 0.000 0.948 94 K CB -0.013 32.463 32.500 -0.040 0.000 0.742 94 K HN 0.230 8.361 8.250 0.115 0.188 0.458 95 A N -3.593 119.214 122.820 -0.022 0.000 2.415 95 A HA 0.208 4.514 4.320 -0.022 0.000 0.248 95 A C -1.426 176.160 177.584 0.005 0.000 1.299 95 A CA -0.706 51.332 52.037 0.001 0.000 0.899 95 A CB 0.220 19.245 19.000 0.042 0.000 0.997 95 A HN -0.622 7.376 8.150 0.042 0.178 0.506 96 G N -2.327 106.456 108.800 -0.029 0.000 2.897 96 G HA2 -0.327 3.655 3.960 -0.057 0.000 0.436 96 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.436 96 G C -1.541 173.439 174.900 0.134 0.000 1.079 96 G CA -0.441 44.661 45.100 0.003 0.000 1.090 96 G HN -0.524 7.506 8.290 -0.112 0.192 0.480 97 F N 5.017 124.984 119.950 0.028 0.000 2.429 97 F HA 0.060 4.655 4.527 0.113 0.000 0.348 97 F C -0.620 175.205 175.800 0.042 0.000 1.109 97 F CA -0.587 57.489 58.000 0.126 0.000 1.232 97 F CB 2.513 41.739 39.000 0.377 0.000 1.157 97 F HN 0.425 8.797 8.300 0.250 0.078 0.564 98 L N 8.283 129.287 121.223 -0.364 0.000 2.536 98 L HA 0.118 4.566 4.340 -0.144 -0.194 0.282 98 L C -1.299 175.423 176.870 -0.246 0.000 1.174 98 L CA 0.219 54.893 54.840 -0.278 0.000 0.989 98 L CB -0.992 40.874 42.059 -0.321 0.000 1.311 98 L HN 0.190 7.974 8.230 -0.743 0.000 0.455 99 C N 7.376 126.621 119.300 -0.092 0.000 2.634 99 C HA 0.478 4.873 4.460 -0.108 0.000 0.313 99 C C -2.741 172.202 174.990 -0.077 0.000 1.198 99 C CA -3.976 55.007 59.018 -0.059 0.000 1.605 99 C CB 2.932 30.706 27.740 0.058 0.000 2.196 99 C HN 0.796 8.993 8.230 -0.056 0.000 0.486 100 P HA 0.183 4.804 4.420 -0.062 -0.238 0.272 100 P C -0.470 176.797 177.300 -0.054 0.000 1.223 100 P CA -0.259 62.803 63.100 -0.064 0.000 0.784 100 P CB 0.823 32.487 31.700 -0.059 0.000 0.923 101 D N 0.591 120.978 120.400 -0.021 0.000 2.218 101 D HA -0.280 4.289 4.640 -0.117 0.000 0.204 101 D C 0.728 177.075 176.300 0.077 0.000 0.976 101 D CA 1.595 55.605 54.000 0.015 0.000 0.853 101 D CB 0.187 41.060 40.800 0.122 0.000 0.939 101 D HN -0.116 8.248 8.370 -0.009 0.000 0.481 102 L N -5.618 115.657 121.223 0.088 0.000 5.081 102 L HA -0.334 4.086 4.340 0.133 0.000 0.423 102 L C -1.438 175.557 176.870 0.208 0.000 1.019 102 L CA 1.328 56.259 54.840 0.151 0.000 1.223 102 L CB -0.907 41.243 42.059 0.152 0.000 1.940 102 L HN 0.310 8.566 8.230 0.059 0.010 0.675 103 S N -3.814 111.993 115.700 0.179 0.000 2.559 103 S HA 0.212 4.904 4.470 0.144 -0.136 0.226 103 S C -0.725 173.929 174.600 0.091 0.000 1.030 103 S CA 0.493 58.780 58.200 0.146 0.000 0.956 103 S CB 1.535 64.828 63.200 0.155 0.000 0.900 103 S HN -0.586 7.967 8.310 0.169 -0.142 0.510 104 D N 2.838 123.289 120.400 0.084 0.000 2.325 104 D HA 0.022 4.691 4.640 0.048 0.000 0.251 104 D C -0.422 175.914 176.300 0.059 0.000 1.196 104 D CA -0.203 53.830 54.000 0.056 0.000 0.866 104 D CB 1.777 42.600 40.800 0.039 0.000 1.101 104 D HN -0.483 8.285 8.370 0.097 -0.340 0.476 105 A N 7.040 129.891 122.820 0.052 0.000 2.119 105 A HA -0.205 4.150 4.320 0.057 0.000 0.217 105 A C 1.436 179.071 177.584 0.085 0.000 1.153 105 A CA 2.532 54.603 52.037 0.057 0.000 0.692 105 A CB -0.133 18.890 19.000 0.039 0.000 0.799 105 A HN 0.738 8.913 8.150 0.042 0.000 0.458 106 K N -0.936 119.515 120.400 0.084 0.000 2.007 106 K HA -0.339 4.093 4.320 0.187 0.000 0.206 106 K C 2.077 178.783 176.600 0.176 0.000 1.047 106 K CA 3.097 59.465 56.287 0.134 0.000 0.937 106 K CB -0.331 32.205 32.500 0.060 0.000 0.718 106 K HN -0.382 8.020 8.250 0.057 -0.118 0.438 107 N N 0.310 119.047 118.700 0.061 0.000 2.069 107 N HA -0.247 4.479 4.740 -0.023 0.000 0.191 107 N C 2.063 177.650 175.510 0.128 0.000 1.031 107 N CA 2.951 56.027 53.050 0.044 0.000 0.852 107 N CB -0.127 38.361 38.487 0.002 0.000 1.018 107 N HN 0.358 9.233 8.380 0.030 -0.476 0.423 108 M N -1.862 117.806 119.600 0.114 0.000 2.279 108 M HA -0.230 4.311 4.480 0.101 0.000 0.264 108 M C 2.463 178.837 176.300 0.124 0.000 1.062 108 M CA 2.224 57.591 55.300 0.112 0.000 1.099 108 M CB -1.132 31.528 32.600 0.101 0.000 1.394 108 M HN 0.397 8.639 8.290 0.096 0.106 0.426 109 E N 0.355 120.649 120.200 0.156 0.000 2.112 109 E HA -0.310 4.085 4.350 0.075 0.000 0.190 109 E C 2.378 179.054 176.600 0.126 0.000 0.979 109 E CA 2.691 59.164 56.400 0.122 0.000 0.814 109 E CB -0.044 29.722 29.700 0.109 0.000 0.762 109 E HN -0.572 7.766 8.360 0.178 0.128 0.460 110 F N -1.149 118.822 119.950 0.035 0.000 2.171 110 F HA -0.281 4.277 4.527 0.053 0.000 0.300 110 F C 2.220 178.062 175.800 0.070 0.000 1.090 110 F CA 3.811 61.840 58.000 0.050 0.000 1.293 110 F CB 0.109 39.135 39.000 0.043 0.000 1.013 110 F HN -0.218 8.410 8.300 0.547 0.000 0.486 111 L N -1.529 119.829 121.223 0.225 0.000 2.079 111 L HA -0.394 4.002 4.340 0.094 0.000 0.210 111 L C 1.775 178.711 176.870 0.110 0.000 1.081 111 L CA 3.109 58.017 54.840 0.112 0.000 0.752 111 L CB -0.121 41.964 42.059 0.043 0.000 0.896 111 L HN 0.500 8.698 8.230 0.239 0.176 0.433 112 R N -2.214 118.341 120.500 0.092 0.000 2.115 112 R HA -0.255 4.120 4.340 0.058 0.000 0.226 112 R C -0.285 176.054 176.300 0.064 0.000 1.100 112 R CA 2.412 58.550 56.100 0.063 0.000 0.980 112 R CB 0.064 30.387 30.300 0.037 0.000 0.875 112 R HN -0.589 7.626 8.270 0.099 0.115 0.445 113 N N -3.371 115.360 118.700 0.052 0.000 2.276 113 N HA -0.009 4.721 4.740 -0.017 0.000 0.212 113 N C -1.190 174.354 175.510 0.058 0.000 1.127 113 N CA -0.382 52.665 53.050 -0.004 0.000 0.834 113 N CB -0.408 38.002 38.487 -0.129 0.000 1.014 113 N HN -0.692 7.567 8.380 0.063 0.160 0.491 114 W N 2.214 123.483 121.300 -0.052 0.000 2.659 114 W HA -0.129 4.505 4.660 -0.043 0.000 0.342 114 W C -0.948 175.529 176.519 -0.070 0.000 1.287 114 W CA 0.694 58.008 57.345 -0.052 0.000 1.460 114 W CB -0.249 29.181 29.460 -0.050 0.000 1.503 114 W HN -0.861 7.399 8.180 0.281 0.089 0.483 115 N N 8.145 126.564 118.700 -0.468 0.000 2.466 115 N HA 0.051 4.568 4.740 -0.372 0.000 0.251 115 N C -0.503 174.505 175.510 -0.837 0.000 1.164 115 N CA 0.157 52.910 53.050 -0.495 0.000 0.888 115 N CB 0.194 38.509 38.487 -0.287 0.000 1.177 115 N HN 0.039 8.199 8.380 -0.368 0.000 0.498 116 G N -1.801 105.939 108.800 -1.766 0.000 2.246 116 G HA2 -0.294 1.788 3.960 -3.131 0.000 0.273 116 G HA3 -0.294 2.993 3.960 -1.122 0.000 0.273 116 G C -1.341 172.853 174.900 -1.177 0.000 1.055 116 G CA 0.687 44.675 45.100 -1.852 0.000 0.851 116 G HN -0.740 6.029 8.290 -2.366 0.102 0.500 117 T N -0.206 113.707 114.554 -1.069 0.000 2.799 117 T HA 0.109 4.273 4.350 -0.311 0.000 0.286 117 T C -0.156 174.484 174.700 -0.101 0.000 0.973 117 T CA -1.684 60.182 62.100 -0.390 0.000 1.035 117 T CB 1.156 69.914 68.868 -0.183 0.000 0.932 117 T HN -0.609 6.605 8.240 -1.709 0.000 0.469 118 F N 5.851 125.855 119.950 0.090 0.000 2.234 118 F HA -0.163 4.501 4.527 0.228 0.000 0.296 118 F C 1.955 177.833 175.800 0.130 0.000 1.089 118 F CA 3.291 61.378 58.000 0.144 0.000 1.343 118 F CB -0.582 38.468 39.000 0.082 0.000 1.040 118 F HN 0.660 9.104 8.300 0.240 0.000 0.498 119 G N -0.729 108.237 108.800 0.277 0.000 2.443 119 G HA2 -0.228 3.836 3.960 0.174 0.000 0.219 119 G HA3 -0.228 3.823 3.960 0.152 0.000 0.219 119 G C 1.291 176.296 174.900 0.176 0.000 1.131 119 G CA 1.587 46.798 45.100 0.186 0.000 0.775 119 G HN 0.295 8.752 8.290 0.280 0.000 0.547 120 L N 0.659 122.007 121.223 0.208 0.000 2.275 120 L HA -0.083 4.401 4.340 0.239 0.000 0.215 120 L C 0.924 177.926 176.870 0.221 0.000 1.119 120 L CA 1.203 56.195 54.840 0.253 0.000 0.790 120 L CB 0.136 42.394 42.059 0.330 0.000 0.919 120 L HN -0.052 8.173 8.230 0.201 0.126 0.443 121 L N -4.007 117.336 121.223 0.200 0.000 2.610 121 L HA -0.162 4.204 4.340 0.044 0.000 0.232 121 L C 0.822 177.727 176.870 0.058 0.000 1.149 121 L CA 1.561 56.462 54.840 0.101 0.000 0.872 121 L CB -0.369 41.757 42.059 0.111 0.000 0.992 121 L HN -0.366 7.830 8.230 0.237 0.176 0.447 122 N N -2.299 116.447 118.700 0.076 0.000 2.348 122 N HA -0.003 4.750 4.740 0.021 0.000 0.183 122 N C 0.925 176.442 175.510 0.010 0.000 1.094 122 N CA 1.363 54.437 53.050 0.040 0.000 0.885 122 N CB 1.167 39.688 38.487 0.056 0.000 1.065 122 N HN -0.485 7.769 8.380 0.112 0.193 0.472 123 T N -2.867 111.701 114.554 0.025 0.000 3.081 123 T HA -0.090 4.218 4.350 -0.069 0.000 0.255 123 T C 0.682 175.284 174.700 -0.163 0.000 1.113 123 T CA 0.669 62.740 62.100 -0.049 0.000 1.082 123 T CB 0.584 69.475 68.868 0.040 0.000 0.939 123 T HN -0.831 7.335 8.240 0.076 0.119 0.506 124 L N 1.648 122.828 121.223 -0.071 0.000 2.436 124 L HA -0.063 4.187 4.340 -0.150 0.000 0.265 124 L C 0.022 176.829 176.870 -0.106 0.000 1.168 124 L CA -0.293 54.491 54.840 -0.093 0.000 0.815 124 L CB 0.586 42.621 42.059 -0.040 0.000 1.109 124 L HN -0.731 7.449 8.230 -0.006 0.046 0.462 125 R N 2.949 123.387 120.500 -0.103 0.000 3.710 125 R HA -0.047 4.245 4.340 -0.079 0.000 0.201 125 R C -1.431 174.834 176.300 -0.058 0.000 1.641 125 R CA -0.428 55.626 56.100 -0.076 0.000 1.390 125 R CB -1.500 28.763 30.300 -0.061 0.000 1.341 125 R HN 0.082 8.597 8.270 -0.100 -0.305 0.728 126 L N 3.704 124.889 121.223 -0.064 0.000 2.275 126 L HA 0.167 4.582 4.340 -0.075 -0.120 0.288 126 L C -0.108 176.729 176.870 -0.055 0.000 1.046 126 L CA -0.343 54.455 54.840 -0.070 0.000 0.805 126 L CB 0.857 42.863 42.059 -0.087 0.000 1.193 126 L HN -0.325 7.824 8.230 -0.065 0.042 0.426 127 I N -1.321 119.219 120.570 -0.050 0.000 3.445 127 I HA 0.650 4.802 4.170 -0.031 0.000 0.303 127 I C -1.796 174.301 176.117 -0.034 0.000 1.129 127 I CA -2.905 58.375 61.300 -0.034 0.000 0.989 127 I CB 3.877 41.868 38.000 -0.015 0.000 1.314 127 I HN 0.918 8.990 8.210 -0.058 0.103 0.488 128 R N -0.685 119.804 120.500 -0.018 0.000 2.229 128 R HA 0.442 4.980 4.340 -0.003 -0.200 0.332 128 R C -1.069 175.231 176.300 0.001 0.000 0.989 128 R CA -0.818 55.279 56.100 -0.006 0.000 0.842 128 R CB 0.379 30.675 30.300 -0.006 0.000 1.119 128 R HN 0.484 8.746 8.270 -0.013 0.000 0.456 129 I N 4.692 125.278 120.570 0.026 0.000 2.404 129 I HA 0.718 5.096 4.170 -0.017 -0.219 0.293 129 I C -1.640 174.439 176.117 -0.064 0.000 0.992 129 I CA -1.649 59.654 61.300 0.005 0.000 1.149 129 I CB 3.246 41.255 38.000 0.015 0.000 1.315 129 I HN 0.850 8.992 8.210 0.074 0.112 0.446 130 N N 6.306 124.913 118.700 -0.156 0.000 2.362 130 N HA 0.508 4.988 4.740 -0.702 -0.161 0.298 130 N C -0.220 175.077 175.510 -0.355 0.000 1.048 130 N CA -1.727 51.090 53.050 -0.389 0.000 0.858 130 N CB 2.686 41.022 38.487 -0.252 0.000 1.218 130 N HN 0.066 8.286 8.380 -0.084 0.109 0.488 131 D N 4.871 124.860 120.400 -0.685 0.000 4.541 131 D HA -0.435 4.182 4.640 -0.038 0.000 0.209 131 D C 0.212 176.590 176.300 0.131 0.000 0.584 131 D CA 3.639 57.543 54.000 -0.160 0.000 1.297 131 D CB -0.631 40.103 40.800 -0.110 0.000 0.807 131 D HN 0.646 8.037 8.370 -1.632 0.000 0.433 132 K N 1.206 121.641 120.400 0.059 0.000 2.397 132 K HA 0.167 4.548 4.320 0.101 0.000 0.202 132 K C -0.161 176.502 176.600 0.106 0.000 1.022 132 K CA -1.405 54.931 56.287 0.083 0.000 1.141 132 K CB -0.012 32.518 32.500 0.049 0.000 0.857 132 K HN -0.144 8.111 8.250 0.007 0.000 0.514 133 G N -0.975 107.884 108.800 0.098 0.000 2.173 133 G HA2 -0.369 3.583 3.960 -0.015 0.000 0.174 133 G HA3 -0.369 3.725 3.960 0.223 0.000 0.174 133 G C -1.261 173.760 174.900 0.201 0.000 1.025 133 G CA -0.095 45.075 45.100 0.117 0.000 0.706 133 G HN -0.453 7.796 8.290 0.070 0.083 0.499 134 E N 0.207 120.453 120.200 0.076 0.000 2.331 134 E HA 0.146 4.554 4.350 0.096 0.000 0.272 134 E C -1.187 175.440 176.600 0.045 0.000 1.036 134 E CA -1.720 54.716 56.400 0.059 0.000 0.864 134 E CB 1.877 31.577 29.700 -0.000 0.000 1.035 134 E HN -0.137 8.134 8.360 0.020 0.102 0.408 135 Q N 4.996 124.832 119.800 0.060 0.000 2.307 135 Q HA 0.016 4.387 4.340 0.051 0.000 0.261 135 Q C -0.253 175.755 176.000 0.012 0.000 1.051 135 Q CA 0.467 56.298 55.803 0.046 0.000 0.911 135 Q CB -0.052 28.719 28.738 0.055 0.000 1.227 135 Q HN 0.371 8.679 8.270 0.063 0.000 0.418 136 V N 10.052 129.966 119.914 0.000 0.000 2.385 136 V HA 0.123 4.235 4.120 -0.014 0.000 0.269 136 V C -1.328 174.764 176.094 -0.004 0.000 1.043 136 V CA -0.129 62.165 62.300 -0.010 0.000 0.906 136 V CB -0.123 31.688 31.823 -0.020 0.000 0.995 136 V HN 0.495 8.686 8.190 0.002 0.000 0.467 137 V N 3.301 123.212 119.914 -0.004 0.000 2.864 137 V HA 0.492 4.611 4.120 -0.002 0.000 0.314 137 V C -0.303 175.789 176.094 -0.003 0.000 1.073 137 V CA -2.385 59.914 62.300 -0.002 0.000 0.956 137 V CB 1.633 33.456 31.823 0.000 0.000 1.023 137 V HN -0.133 8.054 8.190 -0.005 0.000 0.435 138 G N 1.401 110.200 108.800 -0.003 0.000 2.448 138 G HA2 -0.091 3.868 3.960 -0.003 0.000 0.218 138 G HA3 -0.091 3.868 3.960 -0.002 0.000 0.218 138 G C 0.065 174.964 174.900 -0.002 0.000 1.135 138 G CA 0.367 45.466 45.100 -0.002 0.000 0.784 138 G HN 0.314 8.602 8.290 -0.002 0.000 0.543 139 G N -1.433 107.365 108.800 -0.002 0.000 2.421 139 G HA2 -0.121 3.837 3.960 -0.002 0.000 0.360 139 G HA3 -0.121 3.837 3.960 -0.002 0.000 0.360 139 G C -0.642 174.257 174.900 -0.001 0.000 1.219 139 G CA -0.526 44.573 45.100 -0.002 0.000 1.257 139 G HN -0.074 8.188 8.290 -0.002 0.027 0.609 140 N N -0.005 118.695 118.700 -0.001 0.000 2.187 140 N HA 0.153 4.893 4.740 -0.001 0.000 0.212 140 N C 0.134 175.644 175.510 -0.001 0.000 1.152 140 N CA 0.288 53.338 53.050 -0.001 0.000 0.872 140 N CB 1.377 39.864 38.487 -0.001 0.000 1.025 140 N HN 0.472 8.851 8.380 -0.001 0.000 0.514 141 E N 0.000 120.199 120.200 -0.001 0.000 2.725 141 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 141 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 141 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 141 E HN 0.000 8.299 8.360 -0.001 0.061 0.440