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 1j7h_1_C DATA FIRST_RESID 1 DATA SEQUENCE MMTQIIHTEK APAAIGPYVQ AVDLGNLVLT SGQIPVNPAT GEVPADIVAQ DATA SEQUENCE ARQSLENVKA IIEKAGLTAA DIVKTTVFVK DLNDFAAVNA EYERFFKENN DATA SEQUENCE HPNFPARSCV EVARLPKDVG LEIEAIAVRK 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 0.002 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 0.002 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 M N 1.446 121.047 119.600 0.001 0.000 2.667 2 M HA 0.358 4.838 4.480 0.000 0.000 0.286 2 M C -1.152 175.148 176.300 0.000 0.000 1.270 2 M CA 0.062 55.362 55.300 0.001 0.000 0.826 2 M CB 2.608 35.208 32.600 0.001 0.000 1.743 2 M HN 0.218 8.509 8.290 0.002 0.000 0.460 3 T N 1.136 115.690 114.554 -0.001 0.000 3.933 3 T HA 0.162 4.550 4.350 0.001 -0.038 0.357 3 T C -0.794 173.903 174.700 -0.005 0.000 1.077 3 T CA 0.357 62.456 62.100 -0.001 0.000 1.082 3 T CB 1.198 70.066 68.868 0.000 0.000 1.158 3 T HN -0.004 8.234 8.240 -0.003 0.000 0.472 4 Q N 3.901 123.698 119.800 -0.004 0.000 0.703 4 Q HA -0.332 3.940 4.340 -0.005 0.064 0.382 4 Q C -0.860 175.127 176.000 -0.022 0.000 1.067 4 Q CA 1.012 56.809 55.803 -0.009 0.000 0.353 4 Q CB -0.023 28.711 28.738 -0.007 0.000 5.443 4 Q HN 0.164 8.443 8.270 -0.000 -0.009 0.385 5 I N -4.206 116.341 120.570 -0.039 0.000 8.102 5 I HA -0.392 3.718 4.170 -0.101 0.000 0.126 5 I C -0.669 175.413 176.117 -0.058 0.000 1.850 5 I CA 0.652 61.910 61.300 -0.069 0.000 2.038 5 I CB -2.278 35.684 38.000 -0.063 0.000 3.769 5 I HN 0.205 8.394 8.210 -0.036 0.000 0.169 6 I N 5.540 126.063 120.570 -0.080 0.000 2.531 6 I HA 0.137 4.303 4.170 -0.007 0.000 0.283 6 I C -2.112 173.991 176.117 -0.023 0.000 1.083 6 I CA -1.791 59.488 61.300 -0.034 0.000 1.071 6 I CB 2.201 40.190 38.000 -0.018 0.000 1.210 6 I HN -0.240 7.896 8.210 -0.122 0.000 0.450 7 H N 8.122 127.170 119.070 -0.037 0.000 2.482 7 H HA 0.356 5.054 4.556 -0.054 -0.174 0.344 7 H C -0.292 175.016 175.328 -0.033 0.000 1.151 7 H CA -0.645 55.378 56.048 -0.041 0.000 1.300 7 H CB 1.831 31.573 29.762 -0.034 0.000 1.494 7 H HN 0.145 8.489 8.280 0.107 0.000 0.542 8 T N 0.885 115.541 114.554 0.170 0.000 2.749 8 T HA 0.157 4.513 4.350 0.011 0.000 0.310 8 T C -2.285 172.412 174.700 -0.004 0.000 1.496 8 T CA -0.485 61.639 62.100 0.041 0.000 1.006 8 T CB 1.487 70.377 68.868 0.036 0.000 1.457 8 T HN -0.414 8.167 8.240 0.329 -0.144 0.497 9 E N 1.587 121.773 120.200 -0.023 0.000 2.989 9 E HA 0.210 4.540 4.350 -0.034 0.000 0.207 9 E C -0.890 175.701 176.600 -0.014 0.000 0.989 9 E CA 0.030 56.411 56.400 -0.031 0.000 1.186 9 E CB -0.349 29.322 29.700 -0.048 0.000 1.141 9 E HN 0.385 8.735 8.360 -0.018 0.000 0.454 10 K N -1.526 118.872 120.400 -0.003 0.000 2.703 10 K HA 0.048 4.366 4.320 -0.004 0.000 0.196 10 K C -0.466 176.139 176.600 0.007 0.000 1.457 10 K CA 0.023 56.310 56.287 -0.001 0.000 1.115 10 K CB 1.759 34.257 32.500 -0.004 0.000 1.661 10 K HN -0.534 7.654 8.250 0.004 0.064 0.552 11 A N 1.942 124.770 122.820 0.013 0.000 2.407 11 A HA -0.072 4.261 4.320 0.021 0.000 0.257 11 A C -1.295 176.306 177.584 0.028 0.000 1.131 11 A CA -0.545 51.505 52.037 0.021 0.000 0.803 11 A CB -1.142 17.870 19.000 0.021 0.000 1.083 11 A HN -0.479 7.679 8.150 0.013 0.000 0.512 12 P HA -0.172 4.278 4.420 0.050 0.000 0.228 12 P C -1.159 176.174 177.300 0.054 0.000 1.151 12 P CA 0.470 63.606 63.100 0.060 0.000 0.770 12 P CB 0.235 31.995 31.700 0.100 0.000 0.786 13 A N -5.348 117.488 122.820 0.026 0.000 2.436 13 A HA -0.263 4.062 4.320 0.009 0.000 0.686 13 A C -1.623 175.930 177.584 -0.053 0.000 0.139 13 A CA 0.108 52.149 52.037 0.007 0.000 0.025 13 A CB -0.324 18.695 19.000 0.033 0.000 3.974 13 A HN -0.392 7.698 8.150 0.019 0.072 0.548 14 A N 0.570 123.315 122.820 -0.125 0.000 2.287 14 A HA 0.311 4.462 4.320 -0.282 0.000 0.317 14 A C -0.739 176.807 177.584 -0.063 0.000 1.220 14 A CA -0.380 51.504 52.037 -0.255 0.000 0.835 14 A CB 1.180 19.872 19.000 -0.514 0.000 1.180 14 A HN 0.152 8.266 8.150 -0.061 0.000 0.500 15 I N 2.269 122.863 120.570 0.039 0.000 4.050 15 I HA 0.192 4.381 4.170 0.033 0.000 0.328 15 I C -0.246 175.927 176.117 0.093 0.000 1.439 15 I CA -0.106 61.230 61.300 0.059 0.000 1.099 15 I CB -0.656 37.382 38.000 0.062 0.000 1.469 15 I HN 0.483 8.767 8.210 0.123 0.000 0.572 16 G N 3.267 112.161 108.800 0.157 0.000 3.302 16 G HA2 0.396 4.417 3.960 0.102 0.000 0.170 16 G HA3 0.396 4.471 3.960 0.191 0.000 0.170 16 G C -1.914 173.083 174.900 0.162 0.000 1.119 16 G CA 0.228 45.425 45.100 0.161 0.000 0.826 16 G HN -0.246 8.157 8.290 0.188 0.000 0.646 17 P HA 0.268 4.744 4.420 0.094 0.000 0.253 17 P C -2.075 175.359 177.300 0.223 0.000 1.459 17 P CA -0.067 63.115 63.100 0.137 0.000 0.908 17 P CB 0.075 31.821 31.700 0.077 0.000 1.470 18 Y N -1.255 119.043 120.300 -0.004 0.000 2.609 18 Y HA 0.190 4.734 4.550 -0.010 0.000 0.336 18 Y C -2.837 173.051 175.900 -0.020 0.000 1.129 18 Y CA -3.637 54.458 58.100 -0.007 0.000 1.040 18 Y CB 1.091 39.553 38.460 0.005 0.000 1.310 18 Y HN -0.538 7.907 8.280 0.443 0.101 0.460 19 V N -2.805 116.918 119.914 -0.319 0.000 2.966 19 V HA 0.242 4.086 4.120 -0.461 0.000 0.317 19 V C 0.409 176.184 176.094 -0.531 0.000 1.070 19 V CA -2.642 59.403 62.300 -0.426 0.000 1.008 19 V CB 2.561 34.237 31.823 -0.245 0.000 1.070 19 V HN -0.077 8.055 8.190 -0.097 0.000 0.457 20 Q N 1.246 120.808 119.800 -0.398 0.000 2.133 20 Q HA -0.366 3.793 4.340 -0.302 0.000 0.208 20 Q C -0.260 175.665 176.000 -0.125 0.000 0.991 20 Q CA 3.753 59.410 55.803 -0.244 0.000 0.867 20 Q CB 0.332 29.008 28.738 -0.103 0.000 0.911 20 Q HN 0.482 8.534 8.270 -0.363 0.000 0.417 21 A N -8.405 114.353 122.820 -0.102 0.000 2.467 21 A HA 0.156 4.474 4.320 -0.004 0.000 0.301 21 A C -2.842 174.721 177.584 -0.036 0.000 1.126 21 A CA -0.595 51.421 52.037 -0.034 0.000 0.632 21 A CB 2.678 21.673 19.000 -0.009 0.000 1.331 21 A HN -0.841 7.215 8.150 -0.140 0.010 0.482 22 V N -5.438 114.471 119.914 -0.008 0.000 2.623 22 V HA 0.424 4.572 4.120 -0.023 -0.041 0.304 22 V C -2.495 173.598 176.094 -0.001 0.000 1.054 22 V CA -1.820 60.475 62.300 -0.008 0.000 0.882 22 V CB 3.308 35.135 31.823 0.005 0.000 1.002 22 V HN -0.048 8.146 8.190 0.006 0.000 0.424 23 D N 6.870 127.267 120.400 -0.005 0.000 2.473 23 D HA 0.186 4.828 4.640 0.003 0.000 0.226 23 D C -0.927 175.373 176.300 0.001 0.000 1.089 23 D CA -1.241 52.758 54.000 -0.000 0.000 0.883 23 D CB 0.835 41.634 40.800 -0.002 0.000 1.029 23 D HN 0.315 8.605 8.370 -0.012 0.073 0.517 24 L N 4.081 125.307 121.223 0.005 0.000 2.465 24 L HA 0.048 4.554 4.340 0.004 -0.163 0.224 24 L C -0.144 176.729 176.870 0.005 0.000 1.145 24 L CA 0.528 55.371 54.840 0.006 0.000 0.834 24 L CB 0.385 42.449 42.059 0.009 0.000 0.944 24 L HN -0.483 7.751 8.230 0.007 0.000 0.451 25 G N -2.190 106.612 108.800 0.004 0.000 3.383 25 G HA2 -0.237 3.805 3.960 0.002 0.000 0.685 25 G HA3 -0.237 3.725 3.960 0.003 0.000 0.685 25 G C -0.478 174.424 174.900 0.004 0.000 1.104 25 G CA -0.544 44.558 45.100 0.003 0.000 0.957 25 G HN -0.753 7.569 8.290 0.004 -0.029 0.461 26 N N -2.154 116.547 118.700 0.003 0.000 2.679 26 N HA -0.520 4.221 4.740 0.001 0.000 0.208 26 N C -1.808 173.705 175.510 0.004 0.000 1.118 26 N CA 2.434 55.486 53.050 0.003 0.000 1.882 26 N CB -0.833 37.656 38.487 0.003 0.000 0.903 26 N HN 0.265 8.646 8.380 0.002 0.000 0.525 27 L N -0.184 121.043 121.223 0.007 0.000 2.353 27 L HA 0.532 5.022 4.340 0.010 -0.144 0.270 27 L C -1.635 175.242 176.870 0.011 0.000 1.003 27 L CA -1.108 53.738 54.840 0.010 0.000 0.862 27 L CB 1.400 43.467 42.059 0.013 0.000 1.221 27 L HN -0.882 7.219 8.230 0.007 0.133 0.430 28 V N 3.186 123.107 119.914 0.011 0.000 3.134 28 V HA 0.521 4.648 4.120 0.011 0.000 0.313 28 V C -1.359 174.747 176.094 0.020 0.000 1.069 28 V CA -2.916 59.392 62.300 0.012 0.000 1.048 28 V CB 1.267 33.094 31.823 0.008 0.000 1.119 28 V HN 0.887 8.993 8.190 0.009 0.089 0.461 29 L N -1.825 119.411 121.223 0.022 0.000 2.513 29 L HA 0.506 4.984 4.340 0.036 -0.117 0.261 29 L C -1.159 175.732 176.870 0.035 0.000 0.945 29 L CA -0.081 54.778 54.840 0.032 0.000 0.848 29 L CB 3.667 45.746 42.059 0.034 0.000 1.334 29 L HN 0.189 8.430 8.230 0.018 0.000 0.407 30 T N -1.997 112.583 114.554 0.043 0.000 2.824 30 T HA 0.385 4.760 4.350 0.042 0.000 0.280 30 T C -0.260 174.478 174.700 0.064 0.000 0.995 30 T CA -1.914 60.215 62.100 0.048 0.000 1.009 30 T CB 1.763 70.660 68.868 0.049 0.000 0.955 30 T HN 0.397 8.664 8.240 0.046 0.000 0.452 31 S N 3.091 118.845 115.700 0.090 0.000 2.617 31 S HA -0.048 4.495 4.470 0.121 0.000 0.259 31 S C 0.593 175.261 174.600 0.113 0.000 1.301 31 S CA -0.505 57.777 58.200 0.137 0.000 0.984 31 S CB 1.180 64.536 63.200 0.260 0.000 0.954 31 S HN -0.064 8.294 8.310 0.081 0.000 0.572 32 G N 0.261 109.128 108.800 0.112 0.000 2.624 32 G HA2 -0.164 3.947 3.960 0.010 0.000 0.292 32 G HA3 -0.164 3.920 3.960 0.096 -0.067 0.292 32 G C -0.728 174.223 174.900 0.085 0.000 0.777 32 G CA -0.135 45.008 45.100 0.072 0.000 1.883 32 G HN 0.341 8.707 8.290 0.127 0.000 0.505 33 Q N 3.740 123.581 119.800 0.068 0.000 2.651 33 Q HA -0.074 4.332 4.340 0.110 0.000 0.224 33 Q C -0.388 175.647 176.000 0.059 0.000 1.094 33 Q CA 1.154 57.003 55.803 0.076 0.000 1.018 33 Q CB 1.743 30.515 28.738 0.057 0.000 1.292 33 Q HN 0.419 8.622 8.270 0.046 0.095 0.588 34 I N -9.072 111.534 120.570 0.060 0.000 2.841 34 I HA 0.592 4.790 4.170 0.046 0.000 0.298 34 I C -1.974 174.168 176.117 0.041 0.000 1.304 34 I CA -3.506 57.824 61.300 0.051 0.000 1.019 34 I CB 3.082 41.116 38.000 0.057 0.000 1.282 34 I HN -0.057 8.192 8.210 0.064 0.000 0.432 35 P HA 0.030 4.461 4.420 0.019 0.000 0.237 35 P C -1.524 175.791 177.300 0.024 0.000 1.701 35 P CA -0.368 62.746 63.100 0.024 0.000 0.955 35 P CB -2.387 29.326 31.700 0.022 0.000 1.937 36 V N 1.450 121.382 119.914 0.029 0.000 2.399 36 V HA -0.315 3.970 4.120 0.029 -0.147 0.245 36 V C 0.405 176.511 176.094 0.020 0.000 1.089 36 V CA -0.545 61.772 62.300 0.029 0.000 1.196 36 V CB -2.089 29.756 31.823 0.037 0.000 1.221 36 V HN 0.325 8.455 8.190 0.033 0.081 0.482 37 N N 8.313 127.023 118.700 0.017 0.000 2.131 37 N HA -0.201 4.544 4.740 0.009 0.000 0.276 37 N C -0.213 175.303 175.510 0.010 0.000 1.295 37 N CA -0.497 52.560 53.050 0.011 0.000 0.818 37 N CB 1.093 39.587 38.487 0.011 0.000 1.049 37 N HN -0.223 8.077 8.380 0.018 0.091 0.484 38 P HA 0.034 4.458 4.420 0.006 0.000 0.230 38 P C -1.289 176.014 177.300 0.005 0.000 1.158 38 P CA 1.467 64.570 63.100 0.005 0.000 0.769 38 P CB 0.207 31.907 31.700 0.000 0.000 0.807 39 A N -3.157 119.666 122.820 0.005 0.000 2.211 39 A HA 0.266 4.589 4.320 0.004 0.000 0.208 39 A C 0.477 178.065 177.584 0.007 0.000 1.250 39 A CA 1.252 53.292 52.037 0.005 0.000 0.935 39 A CB 1.333 20.335 19.000 0.004 0.000 0.982 39 A HN 0.534 9.097 8.150 0.006 -0.409 0.490 40 T N -2.051 112.509 114.554 0.009 0.000 2.978 40 T HA 0.032 4.387 4.350 0.009 0.000 0.248 40 T C 0.438 175.146 174.700 0.013 0.000 1.018 40 T CA 0.063 62.169 62.100 0.010 0.000 1.026 40 T CB 1.367 70.241 68.868 0.010 0.000 1.032 40 T HN -0.708 7.631 8.240 0.009 -0.094 0.485 41 G N 3.348 112.157 108.800 0.015 0.000 2.351 41 G HA2 -0.365 3.693 3.960 0.020 0.000 0.297 41 G HA3 -0.365 3.606 3.960 0.019 0.000 0.297 41 G C -1.550 173.363 174.900 0.022 0.000 1.054 41 G CA 1.053 46.164 45.100 0.019 0.000 1.123 41 G HN 0.354 8.516 8.290 0.013 0.135 0.512 42 E N -3.875 116.338 120.200 0.022 0.000 3.301 42 E HA 0.000 4.366 4.350 0.027 0.000 0.279 42 E C -2.227 174.388 176.600 0.024 0.000 1.174 42 E CA -0.225 56.188 56.400 0.023 0.000 1.918 42 E CB 1.705 31.417 29.700 0.020 0.000 2.084 42 E HN -0.361 8.116 8.360 0.020 -0.105 0.951 43 V N 1.308 121.234 119.914 0.021 0.000 2.822 43 V HA 0.387 4.818 4.120 0.022 -0.297 0.275 43 V C -3.002 173.103 176.094 0.018 0.000 1.267 43 V CA -2.947 59.366 62.300 0.022 0.000 0.933 43 V CB 1.930 33.769 31.823 0.026 0.000 1.082 43 V HN -0.205 7.996 8.190 0.019 0.000 0.465 44 P HA 0.122 4.549 4.420 0.011 0.000 0.266 44 P C -0.000 177.308 177.300 0.014 0.000 1.195 44 P CA -0.209 62.898 63.100 0.012 0.000 0.768 44 P CB 0.468 32.174 31.700 0.009 0.000 0.838 45 A N 2.214 125.042 122.820 0.013 0.000 1.972 45 A HA -0.250 4.079 4.320 0.016 0.000 0.219 45 A C 0.123 177.716 177.584 0.014 0.000 1.169 45 A CA 1.683 53.729 52.037 0.014 0.000 0.635 45 A CB -0.073 18.934 19.000 0.012 0.000 0.810 45 A HN 0.310 8.467 8.150 0.011 0.000 0.446 46 D N 0.694 121.101 120.400 0.012 0.000 2.385 46 D HA -0.052 4.595 4.640 0.011 0.000 0.260 46 D C 0.562 176.869 176.300 0.012 0.000 1.326 46 D CA 0.117 54.124 54.000 0.011 0.000 1.023 46 D CB -1.155 39.649 40.800 0.007 0.000 1.083 46 D HN -0.116 8.238 8.370 0.010 0.023 0.517 47 I N 4.120 124.700 120.570 0.016 0.000 2.290 47 I HA -0.467 3.911 4.170 0.022 -0.195 0.253 47 I C 1.348 177.472 176.117 0.011 0.000 1.112 47 I CA 3.317 64.628 61.300 0.018 0.000 1.377 47 I CB -0.440 37.574 38.000 0.023 0.000 1.060 47 I HN -0.141 8.079 8.210 0.017 0.000 0.428 48 V N -1.439 118.480 119.914 0.008 0.000 2.407 48 V HA -0.404 3.718 4.120 0.004 0.000 0.245 48 V C 1.544 177.639 176.094 0.001 0.000 1.041 48 V CA 3.791 66.094 62.300 0.005 0.000 1.040 48 V CB -0.640 31.186 31.823 0.006 0.000 0.671 48 V HN -0.313 7.851 8.190 0.010 0.032 0.455 49 A N -0.306 122.515 122.820 0.001 0.000 1.873 49 A HA -0.266 4.050 4.320 -0.008 0.000 0.215 49 A C 1.926 179.508 177.584 -0.004 0.000 1.186 49 A CA 3.310 55.346 52.037 -0.003 0.000 0.616 49 A CB -0.841 18.159 19.000 -0.000 0.000 0.823 49 A HN -0.477 7.593 8.150 0.004 0.082 0.442 50 Q N -2.740 117.062 119.800 0.004 0.000 2.167 50 Q HA -0.295 4.048 4.340 0.005 0.000 0.202 50 Q C 1.998 178.002 176.000 0.006 0.000 0.970 50 Q CA 2.722 58.529 55.803 0.007 0.000 0.855 50 Q CB -0.338 28.409 28.738 0.015 0.000 0.911 50 Q HN 0.617 8.779 8.270 0.007 0.112 0.438 51 A N 0.088 122.911 122.820 0.006 0.000 1.968 51 A HA -0.205 4.124 4.320 0.015 0.000 0.217 51 A C 2.150 179.731 177.584 -0.006 0.000 1.169 51 A CA 2.590 54.631 52.037 0.008 0.000 0.638 51 A CB -0.844 18.160 19.000 0.007 0.000 0.812 51 A HN -0.324 7.724 8.150 0.006 0.105 0.446 52 R N -1.636 118.849 120.500 -0.025 0.000 2.075 52 R HA -0.170 4.108 4.340 -0.103 0.000 0.226 52 R C 2.513 178.768 176.300 -0.076 0.000 1.114 52 R CA 2.513 58.572 56.100 -0.068 0.000 0.972 52 R CB -0.100 30.165 30.300 -0.058 0.000 0.869 52 R HN -0.223 7.915 8.270 -0.016 0.123 0.437 53 Q N -0.683 119.093 119.800 -0.041 0.000 2.084 53 Q HA -0.246 4.068 4.340 -0.043 0.000 0.202 53 Q C 2.363 178.348 176.000 -0.026 0.000 0.978 53 Q CA 3.137 58.920 55.803 -0.033 0.000 0.844 53 Q CB -0.389 28.340 28.738 -0.014 0.000 0.898 53 Q HN -0.127 8.126 8.270 -0.028 0.000 0.426 54 S N 0.105 115.798 115.700 -0.012 0.000 2.382 54 S HA -0.297 4.180 4.470 0.012 0.000 0.228 54 S C 1.799 176.400 174.600 0.002 0.000 1.027 54 S CA 3.381 61.584 58.200 0.006 0.000 0.991 54 S CB -0.406 62.805 63.200 0.019 0.000 0.823 54 S HN -0.502 7.803 8.310 -0.009 0.000 0.469 55 L N 0.223 121.427 121.223 -0.031 0.000 2.093 55 L HA -0.330 4.030 4.340 0.032 0.000 0.208 55 L C 1.702 178.510 176.870 -0.103 0.000 1.085 55 L CA 2.684 57.483 54.840 -0.070 0.000 0.755 55 L CB -0.067 41.838 42.059 -0.256 0.000 0.904 55 L HN -0.800 7.296 8.230 -0.045 0.107 0.435 56 E N -0.188 119.948 120.200 -0.107 0.000 2.072 56 E HA -0.414 3.874 4.350 -0.103 0.000 0.191 56 E C 2.090 178.668 176.600 -0.037 0.000 0.985 56 E CA 3.369 59.720 56.400 -0.083 0.000 0.801 56 E CB -0.218 29.438 29.700 -0.073 0.000 0.750 56 E HN -0.237 7.966 8.360 -0.103 0.095 0.452 57 N N -0.340 118.349 118.700 -0.018 0.000 2.084 57 N HA -0.312 4.429 4.740 0.000 0.000 0.190 57 N C 2.311 177.829 175.510 0.012 0.000 1.030 57 N CA 4.051 57.102 53.050 0.003 0.000 0.849 57 N CB 0.038 38.534 38.487 0.015 0.000 1.012 57 N HN -0.252 8.115 8.380 -0.022 0.000 0.423 58 V N 0.355 120.282 119.914 0.021 0.000 2.407 58 V HA -0.456 3.835 4.120 0.039 -0.148 0.248 58 V C 1.976 178.086 176.094 0.026 0.000 1.055 58 V CA 4.154 66.476 62.300 0.037 0.000 1.049 58 V CB -0.289 31.575 31.823 0.067 0.000 0.662 58 V HN -0.317 7.883 8.190 0.017 0.000 0.455 59 K N -0.634 119.772 120.400 0.010 0.000 2.186 59 K HA -0.198 4.122 4.320 -0.000 0.000 0.202 59 K C 1.890 178.486 176.600 -0.007 0.000 1.052 59 K CA 2.588 58.873 56.287 -0.002 0.000 0.965 59 K CB 0.059 32.551 32.500 -0.013 0.000 0.746 59 K HN -0.457 7.691 8.250 -0.001 0.101 0.457 60 A N -0.231 122.584 122.820 -0.007 0.000 1.940 60 A HA -0.228 4.087 4.320 -0.009 0.000 0.219 60 A C 2.288 179.872 177.584 0.000 0.000 1.176 60 A CA 3.158 55.191 52.037 -0.006 0.000 0.631 60 A CB -0.664 18.332 19.000 -0.006 0.000 0.814 60 A HN 0.452 8.400 8.150 -0.009 0.197 0.446 61 I N -2.525 118.049 120.570 0.006 0.000 2.233 61 I HA -0.502 3.675 4.170 0.012 0.000 0.243 61 I C 1.997 178.118 176.117 0.006 0.000 1.093 61 I CA 4.337 65.642 61.300 0.009 0.000 1.380 61 I CB 0.056 38.064 38.000 0.013 0.000 1.067 61 I HN -0.651 7.553 8.210 0.008 0.010 0.413 62 I N -1.504 119.068 120.570 0.003 0.000 2.394 62 I HA -0.559 3.610 4.170 -0.001 0.000 0.251 62 I C 1.941 178.052 176.117 -0.010 0.000 1.136 62 I CA 3.765 65.063 61.300 -0.004 0.000 1.425 62 I CB -0.406 37.589 38.000 -0.010 0.000 1.079 62 I HN -0.815 7.399 8.210 0.005 0.000 0.425 63 E N 0.742 120.936 120.200 -0.010 0.000 2.072 63 E HA -0.287 4.259 4.350 -0.015 -0.205 0.190 63 E C 1.897 178.493 176.600 -0.006 0.000 0.982 63 E CA 2.490 58.884 56.400 -0.011 0.000 0.803 63 E CB 0.144 29.838 29.700 -0.010 0.000 0.755 63 E HN 0.297 8.444 8.360 -0.008 0.209 0.453 64 K N -2.450 117.948 120.400 -0.002 0.000 2.362 64 K HA -0.195 4.124 4.320 -0.003 0.000 0.200 64 K C 1.237 177.839 176.600 0.003 0.000 1.046 64 K CA 1.895 58.182 56.287 0.000 0.000 0.952 64 K CB -0.207 32.296 32.500 0.005 0.000 0.753 64 K HN -0.291 7.854 8.250 -0.002 0.103 0.466 65 A N -3.835 118.987 122.820 0.002 0.000 1.984 65 A HA -0.017 4.308 4.320 0.007 0.000 0.214 65 A C -0.945 176.638 177.584 -0.002 0.000 1.173 65 A CA 0.651 52.690 52.037 0.003 0.000 0.673 65 A CB 1.435 20.436 19.000 0.002 0.000 0.830 65 A HN -0.513 7.464 8.150 0.000 0.172 0.453 66 G N -3.613 105.183 108.800 -0.006 0.000 2.338 66 G HA2 -0.186 3.769 3.960 -0.008 0.000 0.115 66 G HA3 -0.186 3.770 3.960 -0.006 0.000 0.115 66 G C -1.284 173.608 174.900 -0.013 0.000 1.053 66 G CA -0.193 44.903 45.100 -0.008 0.000 0.733 66 G HN -0.588 7.596 8.290 -0.007 0.102 0.482 67 L N -2.430 118.782 121.223 -0.019 0.000 2.461 67 L HA 0.357 4.679 4.340 -0.029 0.000 0.242 67 L C -2.053 174.790 176.870 -0.046 0.000 1.143 67 L CA -1.627 53.194 54.840 -0.031 0.000 0.984 67 L CB 3.968 46.009 42.059 -0.030 0.000 1.573 67 L HN -0.647 7.573 8.230 -0.017 0.000 0.404 68 T N -4.711 109.795 114.554 -0.080 0.000 2.843 68 T HA 0.382 4.676 4.350 -0.094 0.000 0.302 68 T C 0.107 174.647 174.700 -0.268 0.000 1.232 68 T CA -1.538 60.483 62.100 -0.133 0.000 1.009 68 T CB 3.152 71.956 68.868 -0.107 0.000 1.254 68 T HN 0.095 8.285 8.240 -0.082 0.000 0.504 69 A N 1.841 124.386 122.820 -0.459 0.000 1.972 69 A HA -0.180 3.946 4.320 -0.324 0.000 0.219 69 A C 1.186 178.214 177.584 -0.928 0.000 1.169 69 A CA 2.845 54.474 52.037 -0.681 0.000 0.635 69 A CB -0.638 17.926 19.000 -0.727 0.000 0.810 69 A HN 0.740 8.682 8.150 -0.348 0.000 0.446 70 A N -2.832 119.213 122.820 -1.291 0.000 1.978 70 A HA -0.253 3.804 4.320 -0.439 0.000 0.220 70 A C 0.630 178.089 177.584 -0.209 0.000 1.170 70 A CA 2.427 54.127 52.037 -0.561 0.000 0.636 70 A CB -0.779 18.137 19.000 -0.140 0.000 0.810 70 A HN -0.378 6.887 8.150 -1.445 0.019 0.448 71 D N -3.672 116.615 120.400 -0.189 0.000 2.277 71 D HA -0.031 4.576 4.640 -0.054 0.000 0.208 71 D C 0.436 176.715 176.300 -0.035 0.000 0.962 71 D CA 1.455 55.407 54.000 -0.081 0.000 0.865 71 D CB 0.746 41.505 40.800 -0.068 0.000 0.939 71 D HN -0.595 7.482 8.370 -0.259 0.138 0.510 72 I N 1.206 121.754 120.570 -0.037 0.000 2.943 72 I HA -0.458 3.903 4.170 0.041 -0.166 0.296 72 I C 0.840 177.009 176.117 0.087 0.000 1.220 72 I CA 1.614 62.945 61.300 0.052 0.000 1.409 72 I CB -0.765 37.317 38.000 0.137 0.000 1.374 72 I HN -0.285 7.675 8.210 -0.122 0.177 0.545 73 V N 1.640 121.596 119.914 0.070 0.000 2.379 73 V HA -0.045 4.114 4.120 0.066 0.000 0.243 73 V C -0.339 175.807 176.094 0.086 0.000 1.035 73 V CA 1.424 63.765 62.300 0.068 0.000 1.035 73 V CB 0.600 32.452 31.823 0.048 0.000 0.673 73 V HN 0.066 8.188 8.190 0.058 0.103 0.457 74 K N -2.381 118.073 120.400 0.090 0.000 2.482 74 K HA 0.242 4.849 4.320 0.096 -0.229 0.257 74 K C -2.149 174.518 176.600 0.113 0.000 0.969 74 K CA -0.970 55.372 56.287 0.091 0.000 0.842 74 K CB 3.081 35.619 32.500 0.065 0.000 1.359 74 K HN -0.847 7.454 8.250 0.085 0.000 0.441 75 T N 3.957 118.576 114.554 0.107 0.000 2.956 75 T HA 0.309 4.722 4.350 0.105 0.000 0.312 75 T C -1.904 172.817 174.700 0.034 0.000 1.151 75 T CA -0.300 61.867 62.100 0.112 0.000 1.024 75 T CB 3.492 72.498 68.868 0.229 0.000 1.140 75 T HN 0.664 8.836 8.240 0.088 0.121 0.473 76 T N 5.957 120.493 114.554 -0.030 0.000 2.886 76 T HA 0.311 4.707 4.350 -0.076 -0.092 0.292 76 T C -2.368 172.158 174.700 -0.291 0.000 1.012 76 T CA -0.642 61.382 62.100 -0.127 0.000 0.982 76 T CB 2.396 71.195 68.868 -0.116 0.000 1.018 76 T HN 0.443 8.570 8.240 -0.020 0.101 0.451 77 V N 5.247 124.980 119.914 -0.301 0.000 2.655 77 V HA 0.474 4.483 4.120 -0.509 -0.194 0.301 77 V C -1.192 174.793 176.094 -0.182 0.000 1.082 77 V CA -0.529 61.577 62.300 -0.325 0.000 0.899 77 V CB 3.656 35.406 31.823 -0.121 0.000 1.014 77 V HN -0.348 7.736 8.190 -0.176 0.000 0.429 78 F N 6.675 126.641 119.950 0.026 0.000 2.410 78 F HA 0.437 5.119 4.527 -0.012 -0.162 0.348 78 F C 0.474 176.293 175.800 0.031 0.000 1.106 78 F CA -2.462 55.544 58.000 0.010 0.000 1.163 78 F CB 0.889 39.892 39.000 0.004 0.000 1.129 78 F HN -0.150 7.779 8.300 -0.618 0.000 0.516 79 V N -5.208 114.828 119.914 0.203 0.000 2.715 79 V HA 0.548 4.758 4.120 0.151 0.000 0.310 79 V C -0.127 176.026 176.094 0.099 0.000 1.054 79 V CA -2.150 60.238 62.300 0.146 0.000 0.928 79 V CB 3.204 35.120 31.823 0.156 0.000 1.007 79 V HN 0.655 8.956 8.190 0.185 0.000 0.437 80 K N 1.939 122.389 120.400 0.084 0.000 2.367 80 K HA 0.156 4.502 4.320 0.043 0.000 0.194 80 K C -0.766 175.861 176.600 0.045 0.000 1.027 80 K CA 0.331 56.651 56.287 0.054 0.000 1.075 80 K CB 1.011 33.540 32.500 0.049 0.000 0.845 80 K HN -0.012 8.294 8.250 0.094 0.000 0.529 81 D N -0.345 120.091 120.400 0.060 0.000 2.318 81 D HA 0.112 4.773 4.640 0.036 0.000 0.233 81 D C -0.600 175.745 176.300 0.075 0.000 1.348 81 D CA -0.026 54.006 54.000 0.054 0.000 0.983 81 D CB 1.163 41.993 40.800 0.052 0.000 1.416 81 D HN -0.442 7.918 8.370 0.081 0.059 0.558 82 L N 1.766 123.016 121.223 0.044 0.000 2.349 82 L HA -0.316 4.049 4.340 0.042 0.000 0.220 82 L C 0.573 177.495 176.870 0.087 0.000 1.130 82 L CA 2.275 57.136 54.840 0.035 0.000 0.791 82 L CB -0.187 41.851 42.059 -0.035 0.000 0.918 82 L HN 0.317 8.559 8.230 0.021 0.000 0.444 83 N N -3.254 115.488 118.700 0.070 0.000 2.409 83 N HA -0.133 4.647 4.740 0.067 0.000 0.179 83 N C 1.407 176.970 175.510 0.089 0.000 1.032 83 N CA 2.208 55.300 53.050 0.069 0.000 0.898 83 N CB -0.439 38.074 38.487 0.044 0.000 0.971 83 N HN -0.153 8.200 8.380 0.054 0.059 0.441 84 D N 0.335 120.798 120.400 0.104 0.000 2.289 84 D HA -0.014 4.665 4.640 0.065 0.000 0.207 84 D C 1.476 177.846 176.300 0.117 0.000 0.966 84 D CA 2.418 56.473 54.000 0.092 0.000 0.868 84 D CB 0.263 41.109 40.800 0.077 0.000 0.943 84 D HN 0.068 8.334 8.370 0.106 0.167 0.514 85 F N 1.141 121.095 119.950 0.007 0.000 2.287 85 F HA -0.411 4.116 4.527 -0.000 0.000 0.301 85 F C 0.366 176.173 175.800 0.012 0.000 1.069 85 F CA 2.946 60.947 58.000 0.002 0.000 1.372 85 F CB -0.094 38.899 39.000 -0.012 0.000 1.056 85 F HN -0.611 7.718 8.300 0.297 0.149 0.523 86 A N -1.525 121.368 122.820 0.122 0.000 1.940 86 A HA -0.377 3.991 4.320 0.081 0.000 0.219 86 A C 1.565 179.143 177.584 -0.008 0.000 1.176 86 A CA 2.970 55.042 52.037 0.059 0.000 0.631 86 A CB -1.144 17.893 19.000 0.062 0.000 0.814 86 A HN -0.267 7.932 8.150 0.156 0.044 0.446 87 A N -2.332 120.476 122.820 -0.021 0.000 1.943 87 A HA -0.024 4.290 4.320 -0.011 0.000 0.213 87 A C 2.045 179.589 177.584 -0.066 0.000 1.181 87 A CA 2.359 54.381 52.037 -0.026 0.000 0.653 87 A CB -0.135 18.863 19.000 -0.004 0.000 0.833 87 A HN -0.273 7.756 8.150 -0.001 0.121 0.451 88 V N -0.817 119.006 119.914 -0.152 0.000 2.379 88 V HA -0.470 3.598 4.120 -0.087 0.000 0.245 88 V C 1.658 177.576 176.094 -0.294 0.000 1.044 88 V CA 4.102 66.270 62.300 -0.221 0.000 1.036 88 V CB -0.479 31.145 31.823 -0.332 0.000 0.664 88 V HN -0.506 7.520 8.190 -0.149 0.075 0.453 89 N N -0.753 117.627 118.700 -0.533 0.000 2.188 89 N HA -0.423 4.084 4.740 -0.389 0.000 0.184 89 N C 1.310 176.786 175.510 -0.058 0.000 1.018 89 N CA 3.594 56.414 53.050 -0.383 0.000 0.858 89 N CB 0.031 38.311 38.487 -0.345 0.000 0.989 89 N HN 0.719 8.614 8.380 -0.601 0.124 0.426 90 A N -1.260 121.534 122.820 -0.043 0.000 1.930 90 A HA -0.248 4.084 4.320 0.019 0.000 0.217 90 A C 1.742 179.361 177.584 0.058 0.000 1.175 90 A CA 2.853 54.899 52.037 0.014 0.000 0.627 90 A CB -0.529 18.477 19.000 0.010 0.000 0.815 90 A HN -0.600 7.500 8.150 -0.084 0.000 0.443 91 E N -2.217 118.030 120.200 0.078 0.000 2.250 91 E HA -0.159 4.266 4.350 0.125 0.000 0.192 91 E C 1.685 178.462 176.600 0.294 0.000 0.986 91 E CA 1.453 57.938 56.400 0.141 0.000 0.849 91 E CB 0.473 30.234 29.700 0.101 0.000 0.797 91 E HN -0.514 7.770 8.360 0.037 0.098 0.482 92 Y N 1.566 121.959 120.300 0.156 0.000 2.200 92 Y HA -0.390 4.577 4.550 0.696 0.000 0.290 92 Y C 1.638 177.679 175.900 0.236 0.000 1.137 92 Y CA 3.417 61.715 58.100 0.330 0.000 1.163 92 Y CB 0.215 38.722 38.460 0.078 0.000 0.988 92 Y HN 0.422 8.652 8.280 0.240 0.195 0.518 93 E N -1.979 118.259 120.200 0.063 0.000 2.170 93 E HA -0.285 3.914 4.350 -0.251 0.000 0.191 93 E C 1.837 178.445 176.600 0.013 0.000 0.981 93 E CA 2.169 58.538 56.400 -0.052 0.000 0.830 93 E CB -0.063 29.642 29.700 0.009 0.000 0.775 93 E HN -0.381 8.075 8.360 0.161 0.000 0.470 94 R N -1.250 119.292 120.500 0.071 0.000 2.235 94 R HA -0.195 4.175 4.340 0.050 0.000 0.213 94 R C 2.083 178.435 176.300 0.086 0.000 1.059 94 R CA 1.886 58.030 56.100 0.073 0.000 0.997 94 R CB -0.214 30.135 30.300 0.083 0.000 0.884 94 R HN -0.636 7.696 8.270 0.103 0.000 0.462 95 F N -1.716 118.254 119.950 0.033 0.000 2.374 95 F HA -0.038 4.454 4.527 -0.059 0.000 0.291 95 F C 0.339 176.072 175.800 -0.112 0.000 1.084 95 F CA 0.702 58.684 58.000 -0.029 0.000 1.413 95 F CB 0.130 39.125 39.000 -0.008 0.000 1.099 95 F HN -0.761 7.620 8.300 0.206 0.043 0.534 96 F N 1.488 120.677 119.950 -1.268 0.000 2.046 96 F HA -0.379 3.355 4.527 -1.322 0.000 0.297 96 F C 2.478 177.877 175.800 -0.668 0.000 1.123 96 F CA 3.675 61.019 58.000 -1.094 0.000 1.199 96 F CB -0.274 38.267 39.000 -0.765 0.000 0.972 96 F HN -0.766 7.122 8.300 -0.686 0.000 0.474 97 K N -1.506 118.772 120.400 -0.203 0.000 2.209 97 K HA -0.325 3.864 4.320 -0.219 0.000 0.204 97 K C 2.149 178.635 176.600 -0.191 0.000 1.048 97 K CA 2.720 58.897 56.287 -0.184 0.000 0.940 97 K CB -0.413 32.038 32.500 -0.083 0.000 0.729 97 K HN -0.616 7.572 8.250 -0.103 0.000 0.451 98 E N -3.317 116.778 120.200 -0.175 0.000 2.427 98 E HA -0.172 4.122 4.350 -0.093 0.000 0.196 98 E C 0.692 177.178 176.600 -0.189 0.000 1.028 98 E CA 1.634 57.961 56.400 -0.121 0.000 0.864 98 E CB -0.222 29.459 29.700 -0.032 0.000 0.813 98 E HN -0.156 7.980 8.360 -0.168 0.124 0.514 99 N N -3.691 114.757 118.700 -0.419 0.000 2.197 99 N HA 0.061 4.643 4.740 -0.263 0.000 0.201 99 N C -0.984 174.204 175.510 -0.536 0.000 1.148 99 N CA 0.142 52.858 53.050 -0.557 0.000 0.883 99 N CB 1.365 39.295 38.487 -0.927 0.000 1.012 99 N HN -0.376 7.471 8.380 -0.541 0.209 0.507 100 N N -3.276 115.176 118.700 -0.414 0.000 2.995 100 N HA -0.292 4.364 4.740 -0.141 0.000 0.247 100 N C -1.998 173.524 175.510 0.020 0.000 1.129 100 N CA 0.892 53.853 53.050 -0.148 0.000 0.721 100 N CB -2.018 36.444 38.487 -0.042 0.000 1.079 100 N HN -0.317 7.627 8.380 -0.421 0.184 0.553 101 H N -2.374 116.571 119.070 -0.207 0.000 2.474 101 H HA 0.363 4.826 4.556 -0.156 0.000 0.250 101 H C -1.285 173.908 175.328 -0.225 0.000 1.307 101 H CA -2.999 52.939 56.048 -0.183 0.000 1.058 101 H CB -0.483 29.072 29.762 -0.345 0.000 1.693 101 H HN 0.550 8.483 8.280 -0.379 0.120 0.552 102 P HA -0.001 3.733 4.420 -1.144 0.000 0.233 102 P C 0.321 177.134 177.300 -0.812 0.000 1.167 102 P CA 1.327 63.999 63.100 -0.714 0.000 0.770 102 P CB 0.145 31.605 31.700 -0.400 0.000 0.837 103 N N -1.325 117.180 118.700 -0.325 0.000 2.192 103 N HA -0.279 4.398 4.740 -0.106 0.000 0.188 103 N C -0.330 175.170 175.510 -0.017 0.000 1.013 103 N CA 1.043 54.014 53.050 -0.131 0.000 0.863 103 N CB 0.376 38.849 38.487 -0.023 0.000 0.990 103 N HN -0.028 8.178 8.380 -0.193 0.058 0.430 104 F N -3.921 116.056 119.950 0.045 0.000 2.266 104 F HA -0.258 4.176 4.527 -0.156 0.000 0.394 104 F C -2.647 173.146 175.800 -0.012 0.000 1.147 104 F CA -1.004 56.969 58.000 -0.045 0.000 1.314 104 F CB -2.499 36.469 39.000 -0.053 0.000 1.961 104 F HN -0.652 7.514 8.300 -0.181 0.025 0.768 105 P HA -0.006 4.614 4.420 0.134 -0.119 0.272 105 P C -0.865 176.503 177.300 0.114 0.000 1.230 105 P CA -0.876 62.316 63.100 0.153 0.000 0.788 105 P CB 0.810 32.634 31.700 0.206 0.000 0.949 106 A N 1.482 124.356 122.820 0.091 0.000 2.536 106 A HA -0.244 4.108 4.320 0.053 0.000 0.234 106 A C -0.457 177.164 177.584 0.061 0.000 1.076 106 A CA 1.037 53.112 52.037 0.064 0.000 0.769 106 A CB 0.663 19.694 19.000 0.053 0.000 1.020 106 A HN 0.402 8.511 8.150 0.090 0.096 0.508 107 R N -0.822 119.700 120.500 0.036 0.000 2.803 107 R HA 0.760 5.297 4.340 0.034 -0.177 0.276 107 R C -0.070 176.235 176.300 0.008 0.000 0.978 107 R CA -1.469 54.645 56.100 0.023 0.000 0.939 107 R CB 2.926 33.233 30.300 0.013 0.000 1.179 107 R HN 0.102 8.387 8.270 0.025 0.000 0.472 108 S N 1.740 117.439 115.700 -0.002 0.000 2.645 108 S HA 0.109 4.580 4.470 0.001 0.000 0.168 108 S C -1.656 172.948 174.600 0.008 0.000 0.988 108 S CA 0.318 58.523 58.200 0.008 0.000 1.132 108 S CB 0.165 63.387 63.200 0.037 0.000 1.691 108 S HN 0.275 8.578 8.310 -0.011 0.000 0.457 109 C N 2.044 121.317 119.300 -0.045 0.000 2.358 109 C HA 0.365 4.986 4.460 0.015 -0.152 0.342 109 C C -1.235 173.703 174.990 -0.088 0.000 1.234 109 C CA -1.902 57.078 59.018 -0.064 0.000 1.969 109 C CB 1.794 29.440 27.740 -0.157 0.000 2.346 109 C HN -0.117 8.069 8.230 -0.073 0.000 0.525 110 V N -0.118 119.806 119.914 0.017 0.000 3.178 110 V HA 0.296 4.350 4.120 -0.109 0.000 0.302 110 V C -1.991 174.109 176.094 0.009 0.000 1.262 110 V CA -2.317 59.971 62.300 -0.021 0.000 1.030 110 V CB 3.370 35.197 31.823 0.005 0.000 1.074 110 V HN 0.345 8.623 8.190 0.147 0.000 0.438 111 E N 3.677 123.856 120.200 -0.035 0.000 1.932 111 E HA 0.266 4.870 4.350 0.013 -0.246 0.275 111 E C -0.079 176.506 176.600 -0.025 0.000 1.159 111 E CA -0.214 56.176 56.400 -0.016 0.000 0.905 111 E CB -0.177 29.505 29.700 -0.030 0.000 1.059 111 E HN 0.135 8.458 8.360 -0.062 0.000 0.400 112 V N 1.864 121.766 119.914 -0.020 0.000 2.953 112 V HA 0.248 4.305 4.120 -0.104 0.000 0.304 112 V C 0.293 176.357 176.094 -0.049 0.000 1.073 112 V CA -1.036 61.217 62.300 -0.079 0.000 1.064 112 V CB 1.393 33.120 31.823 -0.160 0.000 1.047 112 V HN -0.358 7.851 8.190 0.030 0.000 0.478 113 A N 2.969 125.750 122.820 -0.064 0.000 1.877 113 A HA -0.138 4.163 4.320 -0.032 0.000 0.216 113 A C 0.903 178.469 177.584 -0.029 0.000 1.186 113 A CA 1.825 53.836 52.037 -0.043 0.000 0.620 113 A CB -0.144 18.827 19.000 -0.048 0.000 0.822 113 A HN 0.366 8.462 8.150 -0.090 0.000 0.443 114 R N -4.331 116.146 120.500 -0.038 0.000 2.781 114 R HA 0.111 4.449 4.340 -0.003 0.000 0.268 114 R C -2.370 173.922 176.300 -0.015 0.000 1.047 114 R CA -0.628 55.461 56.100 -0.018 0.000 0.925 114 R CB 1.516 31.805 30.300 -0.019 0.000 1.246 114 R HN -0.479 7.754 8.270 -0.062 0.000 0.456 115 L N -0.966 120.262 121.223 0.009 0.000 2.469 115 L HA 0.420 4.772 4.340 0.019 0.000 0.256 115 L C -2.588 174.295 176.870 0.021 0.000 1.006 115 L CA -2.674 52.185 54.840 0.031 0.000 0.832 115 L CB 3.239 45.346 42.059 0.081 0.000 1.421 115 L HN 0.189 8.425 8.230 0.010 0.000 0.410 116 P HA 0.045 4.460 4.420 -0.008 0.000 0.265 116 P C -0.266 177.042 177.300 0.014 0.000 1.193 116 P CA 0.497 63.599 63.100 0.003 0.000 0.765 116 P CB 0.547 32.239 31.700 -0.013 0.000 0.823 117 K N 1.272 121.677 120.400 0.008 0.000 3.391 117 K HA -0.451 3.877 4.320 0.012 0.000 0.307 117 K C -1.206 175.404 176.600 0.018 0.000 1.304 117 K CA 0.995 57.291 56.287 0.015 0.000 0.904 117 K CB -0.587 31.926 32.500 0.022 0.000 1.293 117 K HN 0.632 8.882 8.250 0.001 0.000 0.470 118 D N -7.352 113.058 120.400 0.016 0.000 3.059 118 D HA -0.476 4.222 4.640 0.015 -0.049 0.220 118 D C -0.753 175.563 176.300 0.026 0.000 1.169 118 D CA 1.555 55.565 54.000 0.017 0.000 0.902 118 D CB -0.912 39.897 40.800 0.014 0.000 1.116 118 D HN -0.391 7.937 8.370 0.012 0.050 0.417 119 V N -6.192 113.742 119.914 0.033 0.000 2.788 119 V HA -0.120 4.021 4.120 0.035 0.000 0.307 119 V C 0.406 176.529 176.094 0.048 0.000 1.069 119 V CA 0.397 62.722 62.300 0.041 0.000 1.173 119 V CB 0.145 31.997 31.823 0.050 0.000 0.925 119 V HN -0.920 7.232 8.190 0.032 0.057 0.492 120 G N 1.774 110.602 108.800 0.047 0.000 3.088 120 G HA2 -0.007 3.983 3.960 0.051 0.000 0.212 120 G HA3 -0.007 3.980 3.960 0.046 0.000 0.212 120 G C -1.785 173.157 174.900 0.070 0.000 1.173 120 G CA 0.009 45.141 45.100 0.053 0.000 0.779 120 G HN 0.545 8.860 8.290 0.041 0.000 0.540 121 L N -8.463 112.806 121.223 0.076 0.000 2.789 121 L HA 0.926 5.562 4.340 0.119 -0.224 0.254 121 L C -3.041 173.876 176.870 0.078 0.000 0.952 121 L CA -0.679 54.214 54.840 0.088 0.000 0.942 121 L CB 2.448 44.547 42.059 0.067 0.000 1.502 121 L HN -0.838 7.347 8.230 0.069 0.087 0.425 122 E N -0.308 119.930 120.200 0.064 0.000 2.343 122 E HA 0.700 5.224 4.350 0.029 -0.157 0.270 122 E C -1.804 174.703 176.600 -0.155 0.000 0.895 122 E CA -2.130 54.271 56.400 0.002 0.000 0.767 122 E CB 4.691 34.470 29.700 0.131 0.000 1.248 122 E HN -0.069 8.335 8.360 0.072 0.000 0.440 123 I N 1.959 122.458 120.570 -0.118 0.000 2.533 123 I HA 0.529 4.732 4.170 -0.195 -0.150 0.290 123 I C -2.189 173.867 176.117 -0.101 0.000 1.056 123 I CA -1.198 60.031 61.300 -0.118 0.000 1.057 123 I CB 3.421 41.419 38.000 -0.002 0.000 1.240 123 I HN 0.009 8.189 8.210 -0.049 0.000 0.423 124 E N 4.071 124.193 120.200 -0.130 0.000 2.448 124 E HA 0.555 5.006 4.350 -0.003 -0.103 0.288 124 E C -2.238 174.354 176.600 -0.013 0.000 0.936 124 E CA -1.340 55.025 56.400 -0.058 0.000 0.809 124 E CB 1.791 31.443 29.700 -0.081 0.000 1.408 124 E HN 0.807 9.064 8.360 -0.172 0.000 0.393 125 A N 3.988 126.835 122.820 0.044 0.000 2.430 125 A HA 0.411 4.799 4.320 0.064 -0.030 0.300 125 A C -2.897 174.729 177.584 0.069 0.000 1.124 125 A CA -1.683 50.400 52.037 0.077 0.000 0.766 125 A CB 3.394 22.480 19.000 0.144 0.000 1.328 125 A HN 0.735 8.916 8.150 0.052 0.000 0.424 126 I N -3.040 117.573 120.570 0.071 0.000 2.750 126 I HA 0.411 4.693 4.170 0.047 -0.084 0.308 126 I C -1.188 174.960 176.117 0.053 0.000 1.016 126 I CA -2.972 58.360 61.300 0.055 0.000 1.098 126 I CB 2.220 40.249 38.000 0.048 0.000 1.279 126 I HN 0.501 8.640 8.210 0.082 0.121 0.454 127 A N 2.141 124.981 122.820 0.034 0.000 2.539 127 A HA 0.389 4.804 4.320 0.024 -0.081 0.296 127 A C -2.373 175.218 177.584 0.012 0.000 1.073 127 A CA -1.283 50.765 52.037 0.019 0.000 0.700 127 A CB 3.710 22.712 19.000 0.004 0.000 1.296 127 A HN 0.613 8.673 8.150 0.030 0.107 0.405 128 V N -4.693 115.224 119.914 0.005 0.000 3.158 128 V HA 0.994 5.284 4.120 0.005 -0.167 0.315 128 V C -0.878 175.213 176.094 -0.006 0.000 1.148 128 V CA -2.994 59.308 62.300 0.003 0.000 1.042 128 V CB 3.981 35.809 31.823 0.008 0.000 1.101 128 V HN -0.334 7.856 8.190 0.001 0.000 0.448 129 R N -3.633 116.865 120.500 -0.004 0.000 2.433 129 R HA 0.237 4.571 4.340 -0.011 0.000 0.274 129 R C -0.739 175.559 176.300 -0.004 0.000 1.189 129 R CA -0.567 55.528 56.100 -0.007 0.000 1.307 129 R CB 0.245 30.539 30.300 -0.009 0.000 1.385 129 R HN 0.018 8.288 8.270 -0.000 0.000 0.752 130 K N 0.000 120.399 120.400 -0.002 0.000 2.780 130 K HA 0.000 4.320 4.320 0.000 0.000 0.191 130 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 130 K CB 0.000 32.501 32.500 0.002 0.000 1.064 130 K HN 0.000 8.249 8.250 -0.001 0.000 0.543