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 2j96_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKTPLTEAIA AADLRGSYLS NTELQAVFGR FNRARAGLEA ARAFANNGKK DATA SEQUENCE WAEAAANHVY QKFPYTTQMQ GPQYASTPEG KAKCVRDIDH YLRTISYCCV DATA SEQUENCE VGGTGPLDDY VVAGLKEFNS ALGLSPSWYI AALEFVRDNH GLTGDVAGEA DATA SEQUENCE NTYINYAINA LS 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 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 K N 1.338 121.740 120.400 0.002 0.000 2.143 2 K HA 0.733 5.063 4.320 0.017 0.000 0.272 2 K C -0.543 176.055 176.600 -0.004 0.000 1.001 2 K CA -0.411 55.877 56.287 0.003 0.000 0.915 2 K CB 1.941 34.447 32.500 0.011 0.000 1.047 2 K HN 0.836 9.086 8.250 -0.000 0.000 0.458 3 T N -2.195 112.359 114.554 -0.000 0.000 2.901 3 T HA 0.357 4.718 4.350 0.017 0.000 0.293 3 T C -2.166 172.543 174.700 0.016 0.000 1.084 3 T CA -1.810 60.290 62.100 0.001 0.000 1.008 3 T CB 1.845 70.713 68.868 0.000 0.000 1.170 3 T HN 0.256 8.496 8.240 -0.000 0.000 0.509 4 P HA 0.094 4.514 4.420 -0.000 0.000 0.230 4 P C 1.490 178.814 177.300 0.039 0.000 1.158 4 P CA 0.308 63.429 63.100 0.035 0.000 0.769 4 P CB 0.238 31.965 31.700 0.046 0.000 0.807 5 L N -0.499 120.751 121.223 0.044 0.000 2.095 5 L HA -0.050 4.301 4.340 0.017 0.000 0.204 5 L C 2.349 179.238 176.870 0.032 0.000 1.080 5 L CA 1.517 56.386 54.840 0.048 0.000 0.759 5 L CB -0.906 41.192 42.059 0.063 0.000 0.914 5 L HN -0.044 8.186 8.230 -0.000 0.000 0.439 6 T N -1.177 113.391 114.554 0.024 0.000 2.915 6 T HA -0.201 4.159 4.350 0.017 0.000 0.269 6 T C 1.677 176.385 174.700 0.014 0.000 1.071 6 T CA 1.122 63.231 62.100 0.015 0.000 1.132 6 T CB -0.041 68.831 68.868 0.008 0.000 0.878 6 T HN 0.347 8.587 8.240 -0.000 0.000 0.479 7 E N 1.034 121.244 120.200 0.017 0.000 2.076 7 E HA -0.025 4.336 4.350 0.017 0.000 0.190 7 E C 2.435 179.045 176.600 0.017 0.000 0.979 7 E CA 0.869 57.279 56.400 0.017 0.000 0.807 7 E CB -0.130 29.581 29.700 0.019 0.000 0.761 7 E HN 0.453 8.813 8.360 -0.000 0.000 0.454 8 A N 1.093 123.926 122.820 0.022 0.000 1.969 8 A HA -0.090 4.240 4.320 0.017 0.000 0.218 8 A C 2.155 179.750 177.584 0.019 0.000 1.169 8 A CA 0.892 52.943 52.037 0.022 0.000 0.635 8 A CB -0.424 18.592 19.000 0.027 0.000 0.810 8 A HN 0.288 8.438 8.150 -0.000 0.000 0.445 9 I N -0.632 119.948 120.570 0.018 0.000 2.406 9 I HA -0.168 4.013 4.170 0.017 0.000 0.249 9 I C 2.916 179.034 176.117 0.002 0.000 1.122 9 I CA 0.806 62.113 61.300 0.011 0.000 1.431 9 I CB -0.223 37.785 38.000 0.013 0.000 1.087 9 I HN 0.338 8.548 8.210 -0.000 0.000 0.424 10 A N 0.790 123.612 122.820 0.004 0.000 1.902 10 A HA -0.174 4.156 4.320 0.017 0.000 0.217 10 A C 2.496 180.079 177.584 -0.001 0.000 1.181 10 A CA 1.937 53.974 52.037 0.001 0.000 0.623 10 A CB -0.734 18.268 19.000 0.004 0.000 0.818 10 A HN 0.426 8.576 8.150 -0.000 0.000 0.443 11 A N -0.326 122.496 122.820 0.004 0.000 1.872 11 A HA 0.268 4.599 4.320 0.017 0.000 0.214 11 A C 2.471 180.055 177.584 -0.000 0.000 1.187 11 A CA 1.787 53.826 52.037 0.004 0.000 0.614 11 A CB -0.956 18.050 19.000 0.009 0.000 0.826 11 A HN 1.043 9.193 8.150 -0.000 0.000 0.442 12 A N -0.397 122.423 122.820 0.000 0.000 2.015 12 A HA -0.123 4.208 4.320 0.017 0.000 0.219 12 A C 1.779 179.346 177.584 -0.028 0.000 1.163 12 A CA 2.016 54.050 52.037 -0.005 0.000 0.646 12 A CB -0.509 18.494 19.000 0.005 0.000 0.806 12 A HN 0.519 8.669 8.150 -0.000 0.000 0.448 13 D N -0.321 120.062 120.400 -0.028 0.000 2.162 13 D HA -0.035 4.615 4.640 0.017 0.000 0.203 13 D C 1.795 178.075 176.300 -0.033 0.000 0.967 13 D CA 0.726 54.702 54.000 -0.041 0.000 0.840 13 D CB -0.165 40.616 40.800 -0.032 0.000 0.972 13 D HN 0.379 8.749 8.370 -0.000 0.000 0.482 14 L N 0.296 121.507 121.223 -0.020 0.000 2.131 14 L HA -0.092 4.259 4.340 0.017 0.000 0.210 14 L C 2.020 178.881 176.870 -0.016 0.000 1.092 14 L CA 1.108 55.939 54.840 -0.015 0.000 0.759 14 L CB -0.297 41.757 42.059 -0.007 0.000 0.903 14 L HN 0.193 8.423 8.230 -0.000 0.000 0.435 15 R N -0.098 120.392 120.500 -0.016 0.000 2.427 15 R HA 0.203 4.554 4.340 0.017 0.000 0.262 15 R C 0.856 177.142 176.300 -0.024 0.000 0.943 15 R CA 0.497 56.589 56.100 -0.014 0.000 1.081 15 R CB -0.073 30.224 30.300 -0.005 0.000 1.166 15 R HN 0.125 8.395 8.270 -0.000 0.000 0.534 16 G N 1.775 110.550 108.800 -0.042 0.000 2.366 16 G HA2 -0.342 3.629 3.960 0.017 0.000 0.299 16 G HA3 -0.342 3.629 3.960 0.017 0.000 0.299 16 G C -0.143 174.702 174.900 -0.092 0.000 1.020 16 G CA 0.788 45.846 45.100 -0.069 0.000 1.026 16 G HN 0.692 8.982 8.290 -0.000 0.000 0.512 17 S N -1.416 114.230 115.700 -0.090 0.000 2.627 17 S HA 0.780 5.260 4.470 0.017 0.000 0.283 17 S C -0.271 174.275 174.600 -0.090 0.000 1.127 17 S CA -1.227 56.931 58.200 -0.070 0.000 0.863 17 S CB 1.672 64.886 63.200 0.024 0.000 1.121 17 S HN 0.398 8.708 8.310 -0.000 0.000 0.479 18 Y N 0.644 120.945 120.300 0.000 0.000 2.330 18 Y HA 0.388 4.949 4.550 0.018 0.000 0.341 18 Y C 0.576 176.475 175.900 -0.001 0.000 1.278 18 Y CA -0.507 57.593 58.100 0.000 0.000 1.453 18 Y CB 0.361 38.820 38.460 -0.001 0.000 1.342 18 Y HN 0.520 8.800 8.280 -0.000 0.000 0.590 19 L N 2.465 123.798 121.223 0.182 0.000 2.410 19 L HA 0.140 4.490 4.340 0.017 0.000 0.273 19 L C 0.455 177.376 176.870 0.085 0.000 1.144 19 L CA -0.263 54.636 54.840 0.098 0.000 0.863 19 L CB 0.326 42.429 42.059 0.074 0.000 1.140 19 L HN 0.723 8.953 8.230 -0.000 0.000 0.463 20 S N 1.833 117.565 115.700 0.053 0.000 2.614 20 S HA 0.162 4.643 4.470 0.017 0.000 0.265 20 S C 1.012 175.613 174.600 0.003 0.000 1.303 20 S CA -0.837 57.378 58.200 0.026 0.000 1.000 20 S CB 0.879 64.091 63.200 0.019 0.000 0.935 20 S HN 0.596 8.906 8.310 -0.000 0.000 0.551 21 N N 1.537 120.226 118.700 -0.019 0.000 2.137 21 N HA -0.130 4.620 4.740 0.017 0.000 0.190 21 N C 1.911 177.396 175.510 -0.041 0.000 1.017 21 N CA 2.010 55.035 53.050 -0.042 0.000 0.859 21 N CB -1.079 37.372 38.487 -0.059 0.000 1.002 21 N HN 0.927 9.307 8.380 -0.000 0.000 0.428 22 T N -1.784 112.755 114.554 -0.025 0.000 2.951 22 T HA 0.025 4.385 4.350 0.017 0.000 0.268 22 T C 1.627 176.323 174.700 -0.008 0.000 1.073 22 T CA 0.831 62.919 62.100 -0.020 0.000 1.134 22 T CB -0.138 68.722 68.868 -0.013 0.000 0.884 22 T HN 0.280 8.520 8.240 -0.000 0.000 0.479 23 E N 0.547 120.748 120.200 0.001 0.000 2.158 23 E HA 0.118 4.479 4.350 0.017 0.000 0.191 23 E C 1.729 178.334 176.600 0.008 0.000 0.982 23 E CA 0.314 56.720 56.400 0.010 0.000 0.823 23 E CB -0.121 29.590 29.700 0.019 0.000 0.766 23 E HN 0.216 8.576 8.360 -0.000 0.000 0.468 24 L N 0.978 122.201 121.223 0.001 0.000 2.478 24 L HA -0.074 4.276 4.340 0.017 0.000 0.223 24 L C 1.840 178.707 176.870 -0.006 0.000 1.140 24 L CA 1.236 56.075 54.840 -0.001 0.000 0.842 24 L CB 0.059 42.115 42.059 -0.004 0.000 0.953 24 L HN 0.016 8.246 8.230 -0.000 0.000 0.452 25 Q N -1.359 118.428 119.800 -0.022 0.000 2.302 25 Q HA 0.191 4.541 4.340 0.017 0.000 0.202 25 Q C 2.124 178.141 176.000 0.029 0.000 0.936 25 Q CA 1.045 56.833 55.803 -0.025 0.000 0.886 25 Q CB 0.007 28.709 28.738 -0.061 0.000 0.986 25 Q HN 0.478 8.748 8.270 -0.000 0.000 0.487 26 A N 0.001 122.831 122.820 0.018 0.000 2.167 26 A HA 0.024 4.354 4.320 0.017 0.000 0.214 26 A C 2.010 179.604 177.584 0.017 0.000 1.151 26 A CA 0.578 52.631 52.037 0.027 0.000 0.735 26 A CB 0.078 19.093 19.000 0.025 0.000 0.802 26 A HN 0.158 8.308 8.150 -0.000 0.000 0.467 27 V N -2.158 117.746 119.914 -0.017 0.000 2.825 27 V HA -0.016 4.115 4.120 0.017 0.000 0.246 27 V C 1.993 177.864 176.094 -0.371 0.000 1.068 27 V CA 1.065 63.298 62.300 -0.112 0.000 1.088 27 V CB -0.747 31.019 31.823 -0.095 0.000 0.733 27 V HN 0.583 8.773 8.190 -0.000 0.000 0.468 28 F N 2.142 121.862 119.950 -0.383 0.000 2.206 28 F HA 0.097 4.627 4.527 0.005 0.000 0.298 28 F C 2.203 177.859 175.800 -0.239 0.000 1.090 28 F CA 1.597 59.346 58.000 -0.419 0.000 1.323 28 F CB -0.300 38.567 39.000 -0.221 0.000 1.028 28 F HN 0.186 8.486 8.300 -0.000 0.000 0.492 29 G N -0.059 108.807 108.800 0.110 0.000 2.572 29 G HA2 -0.162 3.808 3.960 0.017 0.000 0.216 29 G HA3 -0.162 3.808 3.960 0.017 0.000 0.216 29 G C 1.455 176.417 174.900 0.103 0.000 1.133 29 G CA 0.346 45.514 45.100 0.115 0.000 0.791 29 G HN 0.446 8.736 8.290 -0.000 0.000 0.538 30 R N -0.931 119.634 120.500 0.108 0.000 2.320 30 R HA 0.283 4.634 4.340 0.017 0.000 0.211 30 R C 0.856 177.354 176.300 0.330 0.000 0.931 30 R CA -0.121 56.088 56.100 0.182 0.000 1.071 30 R CB -0.276 30.122 30.300 0.164 0.000 1.025 30 R HN 0.140 8.410 8.270 -0.000 0.000 0.495 31 F N 1.154 121.091 119.950 -0.021 0.000 2.797 31 F HA 0.229 4.763 4.527 0.011 0.000 0.302 31 F C 1.385 177.161 175.800 -0.040 0.000 1.130 31 F CA -0.488 57.477 58.000 -0.058 0.000 1.387 31 F CB -0.144 38.768 39.000 -0.147 0.000 1.107 31 F HN 0.116 8.416 8.300 -0.000 0.000 0.577 32 N N 0.116 118.914 118.700 0.164 0.000 2.336 32 N HA -0.027 4.723 4.740 0.017 0.000 0.177 32 N C 1.811 177.367 175.510 0.076 0.000 1.018 32 N CA 0.546 53.653 53.050 0.095 0.000 0.878 32 N CB 0.084 38.623 38.487 0.086 0.000 0.997 32 N HN 0.306 8.686 8.380 -0.000 0.000 0.433 33 R N 1.012 121.569 120.500 0.094 0.000 2.119 33 R HA 0.179 4.530 4.340 0.017 0.000 0.222 33 R C 2.074 178.420 176.300 0.077 0.000 1.088 33 R CA 0.876 57.029 56.100 0.088 0.000 0.984 33 R CB -0.170 30.192 30.300 0.104 0.000 0.884 33 R HN 0.073 8.343 8.270 -0.000 0.000 0.447 34 A N 1.216 124.073 122.820 0.063 0.000 2.119 34 A HA -0.050 4.280 4.320 0.017 0.000 0.217 34 A C 2.007 179.564 177.584 -0.046 0.000 1.153 34 A CA 0.760 52.796 52.037 -0.003 0.000 0.692 34 A CB -0.204 18.755 19.000 -0.068 0.000 0.799 34 A HN 0.156 8.306 8.150 -0.000 0.000 0.458 35 R N -0.886 119.598 120.500 -0.028 0.000 2.100 35 R HA 0.078 4.428 4.340 0.017 0.000 0.220 35 R C 2.402 178.702 176.300 0.001 0.000 1.091 35 R CA 0.969 57.049 56.100 -0.033 0.000 0.986 35 R CB -0.210 30.077 30.300 -0.021 0.000 0.888 35 R HN 0.479 8.749 8.270 -0.000 0.000 0.444 36 A N 0.180 123.016 122.820 0.026 0.000 1.929 36 A HA -0.018 4.312 4.320 0.017 0.000 0.216 36 A C 2.182 179.803 177.584 0.062 0.000 1.176 36 A CA 1.494 53.557 52.037 0.044 0.000 0.628 36 A CB -0.754 18.278 19.000 0.054 0.000 0.816 36 A HN 0.449 8.599 8.150 -0.000 0.000 0.444 37 G N -0.956 107.884 108.800 0.068 0.000 2.509 37 G HA2 0.020 3.990 3.960 0.017 0.000 0.218 37 G HA3 0.020 3.990 3.960 0.017 0.000 0.218 37 G C 1.274 176.209 174.900 0.059 0.000 1.124 37 G CA 0.905 46.057 45.100 0.086 0.000 0.776 37 G HN 0.375 8.665 8.290 -0.000 0.000 0.547 38 L N 0.188 121.428 121.223 0.028 0.000 2.375 38 L HA 0.217 4.567 4.340 0.017 0.000 0.215 38 L C 2.322 179.212 176.870 0.033 0.000 1.108 38 L CA 0.838 55.687 54.840 0.015 0.000 0.830 38 L CB 0.074 42.120 42.059 -0.021 0.000 0.959 38 L HN 0.101 8.331 8.230 -0.000 0.000 0.457 39 E N -0.692 119.534 120.200 0.042 0.000 2.170 39 E HA 0.038 4.398 4.350 0.017 0.000 0.191 39 E C 2.144 178.791 176.600 0.078 0.000 0.981 39 E CA 0.976 57.402 56.400 0.044 0.000 0.830 39 E CB -0.236 29.484 29.700 0.033 0.000 0.775 39 E HN 0.435 8.795 8.360 -0.000 0.000 0.470 40 A N 1.640 124.533 122.820 0.121 0.000 1.968 40 A HA 0.114 4.445 4.320 0.017 0.000 0.217 40 A C 2.382 180.170 177.584 0.339 0.000 1.169 40 A CA 1.436 53.611 52.037 0.229 0.000 0.638 40 A CB -0.342 18.819 19.000 0.268 0.000 0.812 40 A HN 0.237 8.387 8.150 -0.000 0.000 0.446 41 A N -0.473 122.463 122.820 0.193 0.000 1.968 41 A HA -0.073 4.257 4.320 0.017 0.000 0.217 41 A C 2.191 179.851 177.584 0.127 0.000 1.169 41 A CA 1.488 53.609 52.037 0.141 0.000 0.638 41 A CB -0.347 18.693 19.000 0.066 0.000 0.812 41 A HN 0.470 8.620 8.150 -0.000 0.000 0.446 42 R N -1.001 119.552 120.500 0.089 0.000 2.240 42 R HA 0.168 4.518 4.340 0.017 0.000 0.203 42 R C 1.987 178.300 176.300 0.021 0.000 1.011 42 R CA 0.814 56.939 56.100 0.042 0.000 1.007 42 R CB -0.121 30.192 30.300 0.021 0.000 0.911 42 R HN 0.483 8.753 8.270 -0.000 0.000 0.468 43 A N -0.441 122.410 122.820 0.053 0.000 1.943 43 A HA 0.011 4.341 4.320 0.017 0.000 0.213 43 A C 1.599 179.081 177.584 -0.170 0.000 1.181 43 A CA 0.467 52.484 52.037 -0.033 0.000 0.653 43 A CB -0.310 18.703 19.000 0.021 0.000 0.833 43 A HN 0.256 8.406 8.150 -0.000 0.000 0.451 44 F N 0.463 120.373 119.950 -0.066 0.000 2.146 44 F HA -0.045 4.492 4.527 0.017 0.000 0.298 44 F C 2.713 178.399 175.800 -0.190 0.000 1.096 44 F CA 1.209 59.157 58.000 -0.086 0.000 1.275 44 F CB -0.174 38.860 39.000 0.057 0.000 1.008 44 F HN 0.251 8.551 8.300 -0.000 0.000 0.480 45 A N -0.634 122.219 122.820 0.056 0.000 2.067 45 A HA -0.154 4.176 4.320 0.017 0.000 0.219 45 A C 2.121 179.648 177.584 -0.096 0.000 1.158 45 A CA 1.545 53.572 52.037 -0.016 0.000 0.661 45 A CB -0.632 18.371 19.000 0.005 0.000 0.801 45 A HN 0.371 8.521 8.150 -0.000 0.000 0.452 46 N N 0.020 118.622 118.700 -0.164 0.000 2.197 46 N HA -0.068 4.682 4.740 0.017 0.000 0.184 46 N C 0.580 175.894 175.510 -0.327 0.000 1.030 46 N CA 1.466 54.394 53.050 -0.204 0.000 0.851 46 N CB -0.085 38.296 38.487 -0.177 0.000 1.003 46 N HN 0.588 8.967 8.380 -0.000 0.000 0.430 47 N N -0.649 117.676 118.700 -0.625 0.000 2.184 47 N HA 0.169 4.919 4.740 0.017 0.000 0.206 47 N C 1.391 176.324 175.510 -0.961 0.000 1.151 47 N CA 0.040 52.540 53.050 -0.917 0.000 0.878 47 N CB 0.372 37.989 38.487 -1.449 0.000 1.014 47 N HN 0.084 8.464 8.380 -0.000 0.000 0.512 48 G N 1.591 110.054 108.800 -0.561 0.000 2.505 48 G HA2 -0.351 3.619 3.960 0.017 0.000 0.220 48 G HA3 -0.351 3.619 3.960 0.017 0.000 0.220 48 G C 1.476 176.385 174.900 0.015 0.000 1.145 48 G CA 0.878 45.899 45.100 -0.133 0.000 0.761 48 G HN 0.237 8.527 8.290 -0.000 0.000 0.571 49 K N 0.576 120.952 120.400 -0.039 0.000 1.984 49 K HA -0.080 4.250 4.320 0.017 0.000 0.209 49 K C 2.464 179.099 176.600 0.058 0.000 1.046 49 K CA 1.592 57.894 56.287 0.025 0.000 0.934 49 K CB -0.306 32.192 32.500 -0.003 0.000 0.717 49 K HN 0.282 8.532 8.250 -0.000 0.000 0.438 50 K N -0.604 119.799 120.400 0.005 0.000 2.147 50 K HA -0.150 4.180 4.320 0.017 0.000 0.205 50 K C 1.949 178.687 176.600 0.230 0.000 1.049 50 K CA 1.302 57.633 56.287 0.073 0.000 0.936 50 K CB -0.066 32.446 32.500 0.020 0.000 0.722 50 K HN 0.218 8.468 8.250 -0.000 0.000 0.446 51 W N 0.354 121.699 121.300 0.075 0.000 2.409 51 W HA 0.067 4.737 4.660 0.017 0.000 0.299 51 W C 2.298 178.899 176.519 0.136 0.000 1.203 51 W CA 0.753 58.157 57.345 0.099 0.000 1.298 51 W CB -1.020 28.482 29.460 0.071 0.000 1.127 51 W HN 0.171 8.351 8.180 -0.000 0.000 0.528 52 A N 0.391 123.424 122.820 0.355 0.000 1.902 52 A HA -0.196 4.134 4.320 0.017 0.000 0.217 52 A C 1.900 179.584 177.584 0.167 0.000 1.181 52 A CA 1.712 53.903 52.037 0.257 0.000 0.623 52 A CB -0.638 18.499 19.000 0.228 0.000 0.818 52 A HN 0.341 8.491 8.150 -0.000 0.000 0.443 53 E N -0.306 119.984 120.200 0.149 0.000 2.107 53 E HA -0.051 4.309 4.350 0.017 0.000 0.191 53 E C 2.265 178.901 176.600 0.060 0.000 0.982 53 E CA 0.858 57.315 56.400 0.096 0.000 0.809 53 E CB -0.240 29.518 29.700 0.098 0.000 0.756 53 E HN 0.609 8.969 8.360 -0.000 0.000 0.459 54 A N 1.600 124.495 122.820 0.126 0.000 1.929 54 A HA 0.036 4.366 4.320 0.017 0.000 0.216 54 A C 2.387 179.952 177.584 -0.031 0.000 1.176 54 A CA 1.337 53.444 52.037 0.117 0.000 0.628 54 A CB -0.348 18.828 19.000 0.294 0.000 0.816 54 A HN 0.254 8.404 8.150 -0.000 0.000 0.444 55 A N -0.060 122.809 122.820 0.082 0.000 1.930 55 A HA 0.218 4.549 4.320 0.017 0.000 0.217 55 A C 2.444 179.882 177.584 -0.243 0.000 1.175 55 A CA 1.808 53.843 52.037 -0.003 0.000 0.627 55 A CB -0.846 18.277 19.000 0.204 0.000 0.815 55 A HN 0.942 9.092 8.150 -0.000 0.000 0.443 56 A N 0.374 123.030 122.820 -0.273 0.000 1.902 56 A HA -0.191 4.139 4.320 0.017 0.000 0.217 56 A C 1.969 178.869 177.584 -1.139 0.000 1.181 56 A CA 1.661 53.324 52.037 -0.623 0.000 0.623 56 A CB -0.619 18.150 19.000 -0.385 0.000 0.818 56 A HN 0.533 8.683 8.150 -0.000 0.000 0.443 57 N N -0.833 117.488 118.700 -0.631 0.000 2.104 57 N HA -0.203 4.548 4.740 0.017 0.000 0.190 57 N C 1.685 176.961 175.510 -0.390 0.000 1.024 57 N CA 1.832 54.639 53.050 -0.406 0.000 0.853 57 N CB -0.575 37.823 38.487 -0.148 0.000 1.008 57 N HN 0.781 9.161 8.380 -0.000 0.000 0.424 58 H N 1.014 119.720 119.070 -0.606 0.000 2.353 58 H HA 0.010 4.576 4.556 0.017 0.000 0.300 58 H C 1.960 177.054 175.328 -0.390 0.000 1.090 58 H CA 1.437 57.124 56.048 -0.601 0.000 1.327 58 H CB -0.292 28.817 29.762 -1.089 0.000 1.383 58 H HN -0.096 8.184 8.280 -0.000 0.000 0.508 59 V N 0.302 119.910 119.914 -0.509 0.000 2.332 59 V HA -0.300 3.830 4.120 0.017 0.000 0.248 59 V C 2.167 178.135 176.094 -0.209 0.000 1.055 59 V CA 1.956 64.055 62.300 -0.335 0.000 1.038 59 V CB -0.866 30.762 31.823 -0.325 0.000 0.651 59 V HN 0.460 8.650 8.190 -0.000 0.000 0.450 60 Y N 0.612 120.770 120.300 -0.237 0.000 2.224 60 Y HA -0.221 4.339 4.550 0.017 0.000 0.289 60 Y C 2.620 178.396 175.900 -0.206 0.000 1.146 60 Y CA 1.292 59.259 58.100 -0.221 0.000 1.182 60 Y CB -1.104 37.251 38.460 -0.175 0.000 0.983 60 Y HN 0.316 8.596 8.280 -0.000 0.000 0.524 61 Q N -0.208 119.534 119.800 -0.097 0.000 2.187 61 Q HA -0.094 4.257 4.340 0.017 0.000 0.199 61 Q C 2.284 178.146 176.000 -0.231 0.000 0.957 61 Q CA 1.079 56.800 55.803 -0.137 0.000 0.857 61 Q CB -0.022 28.637 28.738 -0.131 0.000 0.929 61 Q HN 0.340 8.610 8.270 -0.000 0.000 0.453 62 K N -0.493 119.663 120.400 -0.407 0.000 2.116 62 K HA -0.008 4.323 4.320 0.017 0.000 0.203 62 K C -0.478 175.732 176.600 -0.651 0.000 1.052 62 K CA 0.644 56.569 56.287 -0.604 0.000 0.952 62 K CB 0.368 32.327 32.500 -0.903 0.000 0.729 62 K HN 0.064 8.314 8.250 -0.000 0.000 0.446 63 F N 0.504 120.323 119.950 -0.219 0.000 2.550 63 F HA 0.300 4.837 4.527 0.017 0.000 0.348 63 F C -2.115 173.497 175.800 -0.314 0.000 1.219 63 F CA -2.189 55.659 58.000 -0.253 0.000 1.203 63 F CB 1.711 40.416 39.000 -0.491 0.000 1.436 63 F HN -0.049 8.251 8.300 -0.000 0.000 0.541 64 P HA -0.214 4.206 4.420 -0.000 0.000 0.221 64 P C 1.441 178.730 177.300 -0.018 0.000 1.145 64 P CA 1.301 64.389 63.100 -0.021 0.000 0.795 64 P CB -0.216 31.491 31.700 0.011 0.000 0.775 65 Y N -0.677 119.625 120.300 0.004 0.000 2.274 65 Y HA -0.185 4.375 4.550 0.017 0.000 0.290 65 Y C 2.142 177.968 175.900 -0.124 0.000 1.145 65 Y CA 1.513 59.581 58.100 -0.053 0.000 1.203 65 Y CB -2.447 36.009 38.460 -0.006 0.000 0.984 65 Y HN -0.047 8.233 8.280 -0.000 0.000 0.533 66 T N -1.842 112.422 114.554 -0.483 0.000 2.759 66 T HA -0.236 4.125 4.350 0.017 0.000 0.269 66 T C 1.683 176.244 174.700 -0.232 0.000 1.042 66 T CA 1.961 63.826 62.100 -0.392 0.000 1.140 66 T CB -1.298 67.104 68.868 -0.777 0.000 0.864 66 T HN 0.657 8.897 8.240 -0.000 0.000 0.455 67 T N 0.024 114.430 114.554 -0.248 0.000 3.067 67 T HA 0.050 4.411 4.350 0.017 0.000 0.261 67 T C 1.957 176.561 174.700 -0.160 0.000 1.110 67 T CA 0.747 62.698 62.100 -0.248 0.000 1.113 67 T CB -0.224 68.472 68.868 -0.286 0.000 0.917 67 T HN 0.777 9.017 8.240 -0.000 0.000 0.499 68 Q N -0.784 118.940 119.800 -0.127 0.000 2.391 68 Q HA 0.402 4.753 4.340 0.017 0.000 0.243 68 Q C 1.198 177.129 176.000 -0.115 0.000 0.874 68 Q CA -0.319 55.426 55.803 -0.098 0.000 0.950 68 Q CB 0.022 28.720 28.738 -0.067 0.000 1.103 68 Q HN 0.335 8.605 8.270 -0.000 0.000 0.544 69 M N 1.548 121.035 119.600 -0.188 0.000 2.103 69 M HA 0.005 4.495 4.480 0.017 0.000 0.291 69 M C 0.655 176.798 176.300 -0.261 0.000 1.216 69 M CA 0.286 55.406 55.300 -0.299 0.000 1.132 69 M CB 0.716 32.975 32.600 -0.569 0.000 1.396 69 M HN 0.182 8.472 8.290 -0.000 0.000 0.479 70 Q N 0.857 120.537 119.800 -0.200 0.000 2.576 70 Q HA -0.285 4.065 4.340 0.017 0.000 0.496 70 Q C 0.946 177.003 176.000 0.096 0.000 0.617 70 Q CA 3.605 59.407 55.803 -0.002 0.000 0.986 70 Q CB -0.846 27.962 28.738 0.116 0.000 1.433 70 Q HN 1.059 9.329 8.270 -0.000 0.000 0.999 71 G N -4.475 104.480 108.800 0.257 0.000 4.111 71 G HA2 -0.022 3.949 3.960 0.017 0.000 0.216 71 G HA3 -0.022 3.949 3.960 0.017 0.000 0.216 71 G C -1.635 173.386 174.900 0.202 0.000 0.822 71 G CA 0.197 45.423 45.100 0.210 0.000 0.845 71 G HN 0.441 8.731 8.290 -0.000 0.000 0.533 72 P HA -0.027 4.393 4.420 -0.000 0.000 0.215 72 P C 1.411 178.769 177.300 0.097 0.000 1.157 72 P CA 1.497 64.673 63.100 0.127 0.000 0.856 72 P CB 0.069 31.834 31.700 0.108 0.000 0.786 73 Q N -1.573 118.252 119.800 0.041 0.000 2.281 73 Q HA 0.054 4.405 4.340 0.017 0.000 0.215 73 Q C -0.127 175.860 176.000 -0.021 0.000 0.867 73 Q CA -0.030 55.761 55.803 -0.020 0.000 0.940 73 Q CB -0.327 28.347 28.738 -0.106 0.000 1.111 73 Q HN 0.269 8.539 8.270 -0.000 0.000 0.513 74 Y N 1.027 121.423 120.300 0.159 0.000 2.310 74 Y HA 0.515 5.076 4.550 0.017 0.000 0.326 74 Y C 0.773 176.650 175.900 -0.039 0.000 1.151 74 Y CA -0.646 57.473 58.100 0.031 0.000 1.195 74 Y CB 1.306 39.785 38.460 0.032 0.000 1.210 74 Y HN 0.095 8.375 8.280 -0.000 0.000 0.483 75 A N 1.337 124.170 122.820 0.022 0.000 3.074 75 A HA 0.154 4.484 4.320 0.017 0.000 0.251 75 A C 1.311 178.813 177.584 -0.135 0.000 1.695 75 A CA 0.272 52.261 52.037 -0.079 0.000 1.343 75 A CB -1.178 17.720 19.000 -0.170 0.000 1.078 75 A HN 0.818 8.968 8.150 -0.000 0.000 0.644 76 S N -0.396 115.277 115.700 -0.045 0.000 2.461 76 S HA -0.020 4.460 4.470 0.017 0.000 0.228 76 S C 1.028 175.584 174.600 -0.073 0.000 1.005 76 S CA 0.824 58.983 58.200 -0.067 0.000 0.942 76 S CB -0.555 62.633 63.200 -0.020 0.000 0.776 76 S HN 0.725 9.035 8.310 -0.000 0.000 0.514 77 T N -0.929 113.592 114.554 -0.054 0.000 2.952 77 T HA 0.526 4.886 4.350 0.017 0.000 0.286 77 T C -2.367 172.299 174.700 -0.057 0.000 1.024 77 T CA -1.992 60.082 62.100 -0.042 0.000 1.029 77 T CB 1.599 70.462 68.868 -0.008 0.000 1.094 77 T HN -0.108 8.132 8.240 -0.000 0.000 0.515 78 P HA 0.072 4.492 4.420 -0.000 0.000 0.233 78 P C 0.594 177.891 177.300 -0.005 0.000 1.167 78 P CA 0.662 63.742 63.100 -0.034 0.000 0.770 78 P CB 0.260 31.947 31.700 -0.021 0.000 0.837 79 E N 0.256 120.459 120.200 0.004 0.000 2.086 79 E HA 0.007 4.367 4.350 0.017 0.000 0.190 79 E C 2.391 179.013 176.600 0.037 0.000 0.975 79 E CA 1.201 57.616 56.400 0.025 0.000 0.813 79 E CB -1.189 28.527 29.700 0.027 0.000 0.768 79 E HN 0.203 8.563 8.360 -0.000 0.000 0.457 80 G N 1.100 109.915 108.800 0.025 0.000 2.422 80 G HA2 -0.254 3.717 3.960 0.017 0.000 0.218 80 G HA3 -0.254 3.717 3.960 0.017 0.000 0.218 80 G C 1.425 176.350 174.900 0.042 0.000 1.140 80 G CA 0.512 45.636 45.100 0.039 0.000 0.775 80 G HN 0.093 8.383 8.290 -0.000 0.000 0.545 81 K N 0.307 120.708 120.400 0.002 0.000 2.155 81 K HA 0.140 4.470 4.320 0.017 0.000 0.203 81 K C 2.904 179.584 176.600 0.134 0.000 1.052 81 K CA 0.752 57.058 56.287 0.031 0.000 0.948 81 K CB -0.078 32.369 32.500 -0.088 0.000 0.728 81 K HN 0.261 8.511 8.250 -0.000 0.000 0.448 82 A N 1.587 124.463 122.820 0.093 0.000 1.930 82 A HA -0.179 4.152 4.320 0.017 0.000 0.217 82 A C 2.004 179.663 177.584 0.125 0.000 1.175 82 A CA 1.547 53.645 52.037 0.102 0.000 0.627 82 A CB -0.242 18.802 19.000 0.074 0.000 0.815 82 A HN 0.066 8.216 8.150 -0.000 0.000 0.443 83 K N -0.260 120.216 120.400 0.125 0.000 2.147 83 K HA -0.115 4.215 4.320 0.017 0.000 0.205 83 K C 1.859 178.581 176.600 0.203 0.000 1.049 83 K CA 1.537 57.915 56.287 0.152 0.000 0.936 83 K CB -1.078 31.505 32.500 0.139 0.000 0.722 83 K HN 0.476 8.726 8.250 -0.000 0.000 0.446 84 C N -0.493 118.931 119.300 0.206 0.000 2.446 84 C HA -0.015 4.456 4.460 0.017 0.000 0.277 84 C C 2.576 177.695 174.990 0.216 0.000 1.275 84 C CA 0.981 60.136 59.018 0.228 0.000 1.727 84 C CB -0.952 26.924 27.740 0.226 0.000 2.010 84 C HN 0.470 8.700 8.230 -0.000 0.000 0.486 85 V N 1.280 121.307 119.914 0.187 0.000 2.515 85 V HA -0.119 4.012 4.120 0.017 0.000 0.250 85 V C 2.443 178.654 176.094 0.195 0.000 1.058 85 V CA 2.147 64.548 62.300 0.169 0.000 1.064 85 V CB -0.822 31.084 31.823 0.138 0.000 0.675 85 V HN 0.590 8.780 8.190 -0.000 0.000 0.461 86 R N 0.029 120.645 120.500 0.193 0.000 2.090 86 R HA -0.072 4.278 4.340 0.017 0.000 0.228 86 R C 2.074 178.532 176.300 0.264 0.000 1.110 86 R CA 1.750 57.965 56.100 0.192 0.000 0.973 86 R CB -0.464 29.931 30.300 0.159 0.000 0.869 86 R HN 0.513 8.783 8.270 -0.000 0.000 0.440 87 D N 0.647 121.241 120.400 0.324 0.000 2.117 87 D HA -0.090 4.560 4.640 0.017 0.000 0.198 87 D C 1.823 178.440 176.300 0.528 0.000 0.982 87 D CA 1.053 55.307 54.000 0.424 0.000 0.828 87 D CB -0.028 41.105 40.800 0.554 0.000 0.967 87 D HN 0.180 8.550 8.370 -0.000 0.000 0.464 88 I N 0.359 121.217 120.570 0.479 0.000 2.353 88 I HA -0.196 3.984 4.170 0.017 0.000 0.248 88 I C 1.890 178.253 176.117 0.411 0.000 1.119 88 I CA 0.920 62.500 61.300 0.467 0.000 1.417 88 I CB -0.032 38.152 38.000 0.307 0.000 1.078 88 I HN -0.119 8.091 8.210 -0.000 0.000 0.421 89 D N 0.038 120.626 120.400 0.315 0.000 2.178 89 D HA -0.265 4.385 4.640 0.017 0.000 0.202 89 D C 2.218 178.649 176.300 0.218 0.000 0.974 89 D CA 1.126 55.272 54.000 0.244 0.000 0.841 89 D CB 0.015 40.915 40.800 0.167 0.000 0.953 89 D HN 0.252 8.622 8.370 -0.000 0.000 0.478 90 H N -0.893 118.243 119.070 0.110 0.000 2.423 90 H HA -0.129 4.437 4.556 0.017 0.000 0.297 90 H C 1.417 176.680 175.328 -0.109 0.000 1.075 90 H CA 1.342 57.357 56.048 -0.054 0.000 1.342 90 H CB -0.360 29.347 29.762 -0.092 0.000 1.395 90 H HN 0.308 8.588 8.280 -0.000 0.000 0.530 91 Y N -0.287 120.164 120.300 0.251 0.000 2.200 91 Y HA -0.133 4.427 4.550 0.017 0.000 0.290 91 Y C 2.489 178.453 175.900 0.107 0.000 1.137 91 Y CA 0.771 58.999 58.100 0.213 0.000 1.163 91 Y CB -0.201 38.418 38.460 0.265 0.000 0.988 91 Y HN 0.121 8.401 8.280 -0.000 0.000 0.518 92 L N -0.184 121.227 121.223 0.314 0.000 2.131 92 L HA -0.184 4.166 4.340 0.017 0.000 0.210 92 L C 2.245 179.022 176.870 -0.155 0.000 1.092 92 L CA 1.567 56.533 54.840 0.210 0.000 0.759 92 L CB -0.696 41.649 42.059 0.477 0.000 0.903 92 L HN 0.115 8.345 8.230 -0.000 0.000 0.435 93 R N -1.412 118.973 120.500 -0.192 0.000 2.073 93 R HA -0.063 4.288 4.340 0.017 0.000 0.229 93 R C 2.034 177.714 176.300 -1.034 0.000 1.120 93 R CA 1.689 57.459 56.100 -0.549 0.000 0.967 93 R CB -0.703 29.330 30.300 -0.445 0.000 0.862 93 R HN 0.347 8.617 8.270 -0.000 0.000 0.436 94 T N 1.308 115.530 114.554 -0.553 0.000 2.867 94 T HA -0.019 4.341 4.350 0.017 0.000 0.268 94 T C 1.910 176.454 174.700 -0.260 0.000 1.057 94 T CA 0.887 62.783 62.100 -0.340 0.000 1.136 94 T CB -0.054 68.764 68.868 -0.084 0.000 0.874 94 T HN 0.132 8.372 8.240 -0.000 0.000 0.466 95 I N 1.911 122.314 120.570 -0.278 0.000 2.439 95 I HA -0.142 4.038 4.170 0.017 0.000 0.251 95 I C 2.757 178.578 176.117 -0.492 0.000 1.139 95 I CA 1.054 62.191 61.300 -0.271 0.000 1.438 95 I CB -0.275 37.596 38.000 -0.215 0.000 1.085 95 I HN 0.312 8.522 8.210 -0.000 0.000 0.427 96 S N 0.367 115.650 115.700 -0.695 0.000 2.383 96 S HA -0.187 4.293 4.470 0.017 0.000 0.227 96 S C 2.055 176.512 174.600 -0.239 0.000 1.026 96 S CA 0.871 58.752 58.200 -0.533 0.000 0.981 96 S CB -0.674 62.242 63.200 -0.472 0.000 0.818 96 S HN 0.345 8.655 8.310 -0.000 0.000 0.472 97 Y N 1.446 121.616 120.300 -0.217 0.000 2.242 97 Y HA 0.027 4.587 4.550 0.017 0.000 0.291 97 Y C 3.034 178.787 175.900 -0.246 0.000 1.137 97 Y CA -0.586 57.403 58.100 -0.184 0.000 1.181 97 Y CB -1.560 36.811 38.460 -0.149 0.000 0.989 97 Y HN 0.370 8.650 8.280 -0.000 0.000 0.527 98 C N -1.357 117.810 119.300 -0.221 0.000 2.435 98 C HA -0.153 4.317 4.460 0.017 0.000 0.279 98 C C 2.882 177.422 174.990 -0.750 0.000 1.321 98 C CA 0.707 59.380 59.018 -0.575 0.000 1.752 98 C CB -1.427 25.765 27.740 -0.914 0.000 1.959 98 C HN 0.635 8.865 8.230 -0.000 0.000 0.500 99 C N 0.018 119.042 119.300 -0.460 0.000 2.450 99 C HA -0.029 4.442 4.460 0.017 0.000 0.279 99 C C 2.666 177.620 174.990 -0.062 0.000 1.335 99 C CA 0.821 59.753 59.018 -0.143 0.000 1.749 99 C CB -1.184 26.567 27.740 0.019 0.000 1.963 99 C HN 0.537 8.767 8.230 -0.000 0.000 0.501 100 V N -0.192 119.679 119.914 -0.071 0.000 2.591 100 V HA -0.093 4.038 4.120 0.017 0.000 0.249 100 V C 2.313 178.372 176.094 -0.058 0.000 1.053 100 V CA 1.527 63.801 62.300 -0.042 0.000 1.068 100 V CB -0.543 31.271 31.823 -0.016 0.000 0.689 100 V HN 0.441 8.631 8.190 -0.000 0.000 0.462 101 V N 0.145 120.009 119.914 -0.084 0.000 2.649 101 V HA 0.234 4.364 4.120 0.017 0.000 0.248 101 V C 1.749 177.822 176.094 -0.035 0.000 1.054 101 V CA 1.576 63.835 62.300 -0.069 0.000 1.073 101 V CB -0.084 31.688 31.823 -0.086 0.000 0.699 101 V HN 0.764 8.954 8.190 -0.000 0.000 0.463 102 G N -0.318 108.454 108.800 -0.047 0.000 2.171 102 G HA2 0.001 3.971 3.960 0.017 0.000 0.238 102 G HA3 0.001 3.971 3.960 0.017 0.000 0.238 102 G C 0.281 175.229 174.900 0.080 0.000 1.039 102 G CA 0.296 45.435 45.100 0.065 0.000 0.759 102 G HN 1.211 9.501 8.290 -0.000 0.000 0.501 103 G N -2.301 106.485 108.800 -0.024 0.000 2.608 103 G HA2 0.746 4.716 3.960 0.017 0.000 0.291 103 G HA3 0.746 4.716 3.960 0.017 0.000 0.291 103 G C 0.558 175.387 174.900 -0.119 0.000 1.425 103 G CA 0.766 45.865 45.100 -0.002 0.000 0.787 103 G HN 1.225 9.515 8.290 -0.000 0.000 0.484 104 T N -2.295 112.195 114.554 -0.107 0.000 3.107 104 T HA 0.222 4.582 4.350 0.017 0.000 0.249 104 T C 2.330 176.982 174.700 -0.081 0.000 1.096 104 T CA 1.464 63.438 62.100 -0.210 0.000 1.012 104 T CB 0.215 68.701 68.868 -0.638 0.000 0.977 104 T HN 1.146 9.386 8.240 -0.000 0.000 0.527 105 G N 3.033 111.804 108.800 -0.048 0.000 2.624 105 G HA2 -0.228 3.742 3.960 0.017 0.000 0.221 105 G HA3 -0.228 3.742 3.960 0.017 0.000 0.221 105 G C -0.580 174.344 174.900 0.039 0.000 1.169 105 G CA 1.116 46.218 45.100 0.003 0.000 0.771 105 G HN 0.469 8.759 8.290 -0.000 0.000 0.598 106 P HA 0.010 4.430 4.420 -0.000 0.000 0.218 106 P C 1.973 179.368 177.300 0.158 0.000 1.149 106 P CA 0.677 63.829 63.100 0.087 0.000 0.817 106 P CB -0.055 31.704 31.700 0.099 0.000 0.785 107 L N -1.061 120.266 121.223 0.174 0.000 2.162 107 L HA -0.054 4.297 4.340 0.017 0.000 0.205 107 L C 1.893 178.918 176.870 0.258 0.000 1.086 107 L CA 1.070 56.073 54.840 0.272 0.000 0.778 107 L CB -0.667 41.614 42.059 0.370 0.000 0.928 107 L HN -0.077 8.153 8.230 -0.000 0.000 0.446 108 D N 0.332 120.874 120.400 0.236 0.000 2.182 108 D HA -0.183 4.467 4.640 0.017 0.000 0.201 108 D C 1.358 177.736 176.300 0.130 0.000 0.986 108 D CA 1.281 55.400 54.000 0.198 0.000 0.847 108 D CB 0.026 40.922 40.800 0.161 0.000 0.942 108 D HN 0.315 8.685 8.370 -0.000 0.000 0.467 109 D N -1.271 119.210 120.400 0.134 0.000 2.333 109 D HA -0.048 4.603 4.640 0.017 0.000 0.208 109 D C 1.596 177.997 176.300 0.168 0.000 0.984 109 D CA 0.203 54.277 54.000 0.122 0.000 0.873 109 D CB -0.019 40.842 40.800 0.102 0.000 0.935 109 D HN 0.383 8.753 8.370 -0.000 0.000 0.521 110 Y N 0.357 120.675 120.300 0.030 0.000 2.301 110 Y HA -0.046 4.515 4.550 0.017 0.000 0.295 110 Y C 1.856 177.714 175.900 -0.069 0.000 1.126 110 Y CA 0.661 58.749 58.100 -0.020 0.000 1.154 110 Y CB 0.286 38.707 38.460 -0.066 0.000 1.075 110 Y HN -0.238 8.042 8.280 -0.000 0.000 0.534 111 V N -0.972 118.816 119.914 -0.211 0.000 2.403 111 V HA -0.134 3.997 4.120 0.017 0.000 0.239 111 V C 2.073 178.056 176.094 -0.184 0.000 1.041 111 V CA 1.260 63.372 62.300 -0.315 0.000 1.051 111 V CB -0.422 31.306 31.823 -0.158 0.000 0.704 111 V HN 0.259 8.449 8.190 -0.000 0.000 0.472 112 V N 0.843 120.718 119.914 -0.066 0.000 2.270 112 V HA -0.092 4.038 4.120 0.017 0.000 0.245 112 V C 2.173 178.245 176.094 -0.037 0.000 1.043 112 V CA 1.982 64.255 62.300 -0.045 0.000 1.014 112 V CB -1.066 30.765 31.823 0.014 0.000 0.645 112 V HN 0.516 8.706 8.190 -0.000 0.000 0.447 113 A N -0.605 122.216 122.820 0.002 0.000 2.476 113 A HA 0.611 4.941 4.320 0.017 0.000 0.263 113 A C 1.202 178.807 177.584 0.036 0.000 1.342 113 A CA 0.766 52.816 52.037 0.022 0.000 0.926 113 A CB -0.568 18.459 19.000 0.044 0.000 1.019 113 A HN 0.565 8.715 8.150 -0.000 0.000 0.515 114 G N -1.104 107.683 108.800 -0.020 0.000 2.736 114 G HA2 0.302 4.273 3.960 0.017 0.000 0.152 114 G HA3 0.302 4.273 3.960 0.017 0.000 0.152 114 G C 0.742 175.504 174.900 -0.230 0.000 1.537 114 G CA 0.108 45.220 45.100 0.021 0.000 0.861 114 G HN 0.080 8.370 8.290 -0.000 0.000 0.736 115 L N 1.531 122.437 121.223 -0.529 0.000 2.079 115 L HA 0.102 4.452 4.340 0.017 0.000 0.210 115 L C 2.527 178.949 176.870 -0.747 0.000 1.081 115 L CA 1.479 55.774 54.840 -0.908 0.000 0.752 115 L CB -0.270 41.317 42.059 -0.786 0.000 0.896 115 L HN 0.172 8.402 8.230 -0.000 0.000 0.433 116 K N -0.422 119.715 120.400 -0.438 0.000 2.504 116 K HA -0.066 4.264 4.320 0.017 0.000 0.195 116 K C 1.561 178.015 176.600 -0.244 0.000 1.036 116 K CA 0.463 56.570 56.287 -0.301 0.000 0.984 116 K CB 0.210 32.591 32.500 -0.198 0.000 0.788 116 K HN 0.426 8.676 8.250 -0.000 0.000 0.488 117 E N 0.090 120.136 120.200 -0.257 0.000 2.079 117 E HA -0.045 4.315 4.350 0.017 0.000 0.191 117 E C 1.740 178.313 176.600 -0.045 0.000 0.961 117 E CA 0.741 57.080 56.400 -0.102 0.000 0.823 117 E CB -0.270 29.435 29.700 0.008 0.000 0.789 117 E HN 0.414 8.774 8.360 -0.000 0.000 0.459 118 F N 0.315 120.223 119.950 -0.071 0.000 2.727 118 F HA 0.341 4.878 4.527 0.017 0.000 0.302 118 F C 1.385 177.144 175.800 -0.069 0.000 1.097 118 F CA -0.148 57.816 58.000 -0.061 0.000 1.330 118 F CB -0.380 38.590 39.000 -0.050 0.000 1.084 118 F HN -0.138 8.162 8.300 -0.000 0.000 0.578 119 N N 0.758 119.267 118.700 -0.318 0.000 2.609 119 N HA -0.129 4.622 4.740 0.017 0.000 0.190 119 N C 1.101 176.546 175.510 -0.108 0.000 1.157 119 N CA 0.728 53.640 53.050 -0.230 0.000 0.918 119 N CB 0.081 38.355 38.487 -0.354 0.000 0.978 119 N HN 0.341 8.721 8.380 -0.000 0.000 0.448 120 S N -0.098 115.563 115.700 -0.065 0.000 2.436 120 S HA 0.067 4.547 4.470 0.017 0.000 0.228 120 S C 1.379 175.977 174.600 -0.004 0.000 1.014 120 S CA 0.478 58.655 58.200 -0.040 0.000 0.950 120 S CB 0.256 63.439 63.200 -0.029 0.000 0.784 120 S HN 0.459 8.769 8.310 -0.000 0.000 0.504 121 A N 0.209 123.051 122.820 0.037 0.000 2.610 121 A HA 0.557 4.887 4.320 0.017 0.000 0.286 121 A C 0.899 178.522 177.584 0.065 0.000 1.306 121 A CA -0.075 51.994 52.037 0.052 0.000 0.942 121 A CB 0.001 19.042 19.000 0.068 0.000 1.112 121 A HN 0.344 8.494 8.150 -0.000 0.000 0.527 122 L N -2.600 118.650 121.223 0.044 0.000 2.406 122 L HA 0.296 4.647 4.340 0.017 0.000 0.228 122 L C 1.399 178.260 176.870 -0.014 0.000 1.081 122 L CA 1.666 56.531 54.840 0.042 0.000 1.089 122 L CB -0.880 41.235 42.059 0.093 0.000 2.191 122 L HN 0.808 9.038 8.230 -0.000 0.000 0.520 123 G N 1.832 110.595 108.800 -0.061 0.000 2.198 123 G HA2 -0.254 3.716 3.960 0.017 0.000 0.257 123 G HA3 -0.254 3.716 3.960 0.017 0.000 0.257 123 G C -0.083 174.692 174.900 -0.208 0.000 1.042 123 G CA 0.474 45.505 45.100 -0.115 0.000 0.791 123 G HN 0.175 8.465 8.290 -0.000 0.000 0.502 124 L N 0.564 121.650 121.223 -0.228 0.000 2.399 124 L HA 0.676 5.026 4.340 0.017 0.000 0.266 124 L C 1.090 177.605 176.870 -0.592 0.000 1.114 124 L CA 0.122 54.730 54.840 -0.387 0.000 0.804 124 L CB 1.760 43.764 42.059 -0.092 0.000 1.146 124 L HN 0.213 8.443 8.230 -0.000 0.000 0.451 125 S N 2.090 117.072 115.700 -1.197 0.000 2.475 125 S HA 0.368 4.848 4.470 0.017 0.000 0.281 125 S C -1.750 172.495 174.600 -0.591 0.000 1.198 125 S CA -1.273 56.320 58.200 -1.011 0.000 1.063 125 S CB 0.970 63.295 63.200 -1.459 0.000 0.972 125 S HN 0.402 8.712 8.310 -0.000 0.000 0.486 126 P HA -0.104 4.316 4.420 -0.000 0.000 0.220 126 P C 1.609 178.891 177.300 -0.031 0.000 1.148 126 P CA 1.031 64.072 63.100 -0.100 0.000 0.803 126 P CB 0.022 31.650 31.700 -0.119 0.000 0.782 127 S N -2.097 113.529 115.700 -0.124 0.000 2.419 127 S HA -0.180 4.301 4.470 0.017 0.000 0.233 127 S C 1.679 176.321 174.600 0.070 0.000 1.016 127 S CA 0.748 58.948 58.200 0.000 0.000 0.974 127 S CB -1.410 61.809 63.200 0.032 0.000 0.786 127 S HN 0.119 8.429 8.310 -0.000 0.000 0.492 128 W N 1.017 122.148 121.300 -0.281 0.000 2.388 128 W HA 0.159 4.829 4.660 0.017 0.000 0.294 128 W C 1.792 178.079 176.519 -0.388 0.000 1.212 128 W CA -0.016 57.061 57.345 -0.447 0.000 1.271 128 W CB -1.378 27.740 29.460 -0.571 0.000 1.126 128 W HN 0.432 8.612 8.180 -0.000 0.000 0.535 129 Y N -0.936 119.429 120.300 0.108 0.000 2.517 129 Y HA 0.096 4.656 4.550 0.017 0.000 0.281 129 Y C 2.245 178.093 175.900 -0.086 0.000 1.125 129 Y CA 0.512 58.602 58.100 -0.018 0.000 1.283 129 Y CB -0.653 37.754 38.460 -0.088 0.000 1.042 129 Y HN -0.188 8.092 8.280 -0.000 0.000 0.547 130 I N -0.708 119.919 120.570 0.094 0.000 2.406 130 I HA -0.182 3.998 4.170 0.017 0.000 0.249 130 I C 2.479 178.659 176.117 0.106 0.000 1.122 130 I CA 0.972 62.309 61.300 0.062 0.000 1.431 130 I CB -0.305 37.733 38.000 0.062 0.000 1.087 130 I HN 0.158 8.368 8.210 -0.000 0.000 0.424 131 A N 0.754 123.677 122.820 0.171 0.000 1.930 131 A HA -0.118 4.212 4.320 0.017 0.000 0.217 131 A C 2.516 180.232 177.584 0.221 0.000 1.175 131 A CA 1.694 53.868 52.037 0.229 0.000 0.627 131 A CB -0.734 18.461 19.000 0.325 0.000 0.815 131 A HN 0.403 8.553 8.150 -0.000 0.000 0.443 132 A N -0.711 122.189 122.820 0.133 0.000 1.902 132 A HA -0.002 4.328 4.320 0.017 0.000 0.217 132 A C 1.973 179.650 177.584 0.154 0.000 1.181 132 A CA 1.681 53.790 52.037 0.119 0.000 0.623 132 A CB -0.462 18.558 19.000 0.034 0.000 0.818 132 A HN 0.388 8.538 8.150 -0.000 0.000 0.443 133 L N -0.142 121.136 121.223 0.092 0.000 2.156 133 L HA -0.044 4.307 4.340 0.017 0.000 0.208 133 L C 2.257 179.166 176.870 0.065 0.000 1.095 133 L CA 1.685 56.569 54.840 0.073 0.000 0.770 133 L CB -0.900 41.159 42.059 0.000 0.000 0.914 133 L HN 0.480 8.710 8.230 -0.000 0.000 0.439 134 E N -1.694 118.552 120.200 0.077 0.000 2.152 134 E HA -0.218 4.142 4.350 0.017 0.000 0.192 134 E C 2.046 178.645 176.600 -0.002 0.000 0.983 134 E CA 0.804 57.228 56.400 0.039 0.000 0.818 134 E CB -0.110 29.634 29.700 0.073 0.000 0.758 134 E HN 0.394 8.754 8.360 -0.000 0.000 0.467 135 F N 1.008 120.905 119.950 -0.090 0.000 2.163 135 F HA -0.166 4.372 4.527 0.017 0.000 0.297 135 F C 2.209 177.875 175.800 -0.224 0.000 1.094 135 F CA 1.116 59.001 58.000 -0.192 0.000 1.290 135 F CB 0.119 39.015 39.000 -0.174 0.000 1.017 135 F HN -0.093 8.207 8.300 -0.000 0.000 0.483 136 V N -1.315 118.535 119.914 -0.108 0.000 3.041 136 V HA -0.068 4.062 4.120 0.017 0.000 0.260 136 V C 2.299 178.153 176.094 -0.400 0.000 1.105 136 V CA 1.416 63.548 62.300 -0.280 0.000 1.125 136 V CB -0.749 31.058 31.823 -0.027 0.000 0.730 136 V HN 0.350 8.540 8.190 -0.000 0.000 0.479 137 R N 0.505 120.828 120.500 -0.295 0.000 2.075 137 R HA -0.052 4.298 4.340 0.017 0.000 0.226 137 R C 1.443 177.361 176.300 -0.637 0.000 1.114 137 R CA 1.656 57.564 56.100 -0.319 0.000 0.972 137 R CB -0.171 30.052 30.300 -0.129 0.000 0.869 137 R HN 0.560 8.830 8.270 -0.000 0.000 0.437 138 D N -0.303 119.774 120.400 -0.538 0.000 2.328 138 D HA 0.019 4.669 4.640 0.017 0.000 0.221 138 D C -0.083 175.826 176.300 -0.652 0.000 1.072 138 D CA 0.486 54.167 54.000 -0.530 0.000 0.850 138 D CB 0.197 40.773 40.800 -0.373 0.000 0.922 138 D HN 0.253 8.623 8.370 -0.000 0.000 0.516 139 N N -0.906 117.298 118.700 -0.826 0.000 2.307 139 N HA -0.009 4.742 4.740 0.017 0.000 0.248 139 N C 0.830 175.900 175.510 -0.733 0.000 1.322 139 N CA -0.041 52.547 53.050 -0.770 0.000 0.861 139 N CB 0.464 38.333 38.487 -1.030 0.000 1.303 139 N HN 0.137 8.517 8.380 -0.000 0.000 0.498 140 H N -1.191 117.448 119.070 -0.719 0.000 2.465 140 H HA 0.345 4.911 4.556 0.018 0.000 0.289 140 H C 1.491 176.606 175.328 -0.355 0.000 1.022 140 H CA 0.849 56.346 56.048 -0.918 0.000 1.340 140 H CB -0.437 28.610 29.762 -1.192 0.000 1.437 140 H HN 0.013 8.293 8.280 -0.000 0.000 0.539 141 G N 0.561 109.415 108.800 0.091 0.000 2.176 141 G HA2 -0.256 3.715 3.960 0.017 0.000 0.252 141 G HA3 -0.256 3.715 3.960 0.017 0.000 0.252 141 G C -0.489 174.482 174.900 0.119 0.000 1.024 141 G CA 0.255 45.407 45.100 0.085 0.000 0.755 141 G HN 0.351 8.641 8.290 -0.000 0.000 0.507 142 L N 0.902 122.220 121.223 0.159 0.000 2.418 142 L HA 0.550 4.901 4.340 0.017 0.000 0.265 142 L C 2.107 178.987 176.870 0.016 0.000 1.143 142 L CA 0.600 55.424 54.840 -0.027 0.000 0.809 142 L CB 0.670 42.544 42.059 -0.308 0.000 1.124 142 L HN 0.495 8.725 8.230 -0.000 0.000 0.456 143 T N -0.545 114.011 114.554 0.002 0.000 4.341 143 T HA 0.049 4.409 4.350 0.017 0.000 0.204 143 T C 1.126 175.835 174.700 0.014 0.000 1.078 143 T CA 0.648 62.754 62.100 0.011 0.000 1.921 143 T CB -0.787 68.087 68.868 0.010 0.000 1.129 143 T HN 0.601 8.841 8.240 -0.000 0.000 0.308 144 G N -0.360 108.448 108.800 0.013 0.000 2.834 144 G HA2 0.173 4.143 3.960 0.017 0.000 0.204 144 G HA3 0.173 4.143 3.960 0.017 0.000 0.204 144 G C 1.202 176.114 174.900 0.019 0.000 1.176 144 G CA 0.645 45.754 45.100 0.016 0.000 0.818 144 G HN 0.570 8.860 8.290 -0.000 0.000 0.638 145 D N 0.041 120.454 120.400 0.022 0.000 2.194 145 D HA -0.017 4.633 4.640 0.017 0.000 0.204 145 D C 2.687 179.008 176.300 0.035 0.000 0.964 145 D CA 0.561 54.578 54.000 0.029 0.000 0.846 145 D CB 0.257 41.076 40.800 0.031 0.000 0.962 145 D HN 0.116 8.486 8.370 -0.000 0.000 0.490 146 V N 0.609 120.540 119.914 0.027 0.000 2.358 146 V HA -0.152 3.978 4.120 0.017 0.000 0.246 146 V C 2.477 178.577 176.094 0.011 0.000 1.047 146 V CA 1.640 63.958 62.300 0.030 0.000 1.035 146 V CB -0.834 30.997 31.823 0.013 0.000 0.658 146 V HN 0.226 8.416 8.190 -0.000 0.000 0.452 147 A N 0.807 123.618 122.820 -0.014 0.000 1.933 147 A HA -0.054 4.277 4.320 0.017 0.000 0.218 147 A C 2.424 180.023 177.584 0.026 0.000 1.175 147 A CA 1.831 53.853 52.037 -0.024 0.000 0.628 147 A CB -1.236 17.779 19.000 0.026 0.000 0.814 147 A HN 0.517 8.667 8.150 -0.000 0.000 0.444 148 G N -0.284 108.532 108.800 0.027 0.000 2.476 148 G HA2 -0.251 3.720 3.960 0.017 0.000 0.218 148 G HA3 -0.251 3.720 3.960 0.017 0.000 0.218 148 G C 1.432 176.336 174.900 0.008 0.000 1.164 148 G CA 1.147 46.258 45.100 0.019 0.000 0.768 148 G HN 0.476 8.766 8.290 -0.000 0.000 0.560 149 E N 0.850 121.082 120.200 0.053 0.000 2.047 149 E HA -0.018 4.342 4.350 0.017 0.000 0.191 149 E C 2.997 179.700 176.600 0.171 0.000 0.987 149 E CA 1.029 57.492 56.400 0.105 0.000 0.799 149 E CB -0.812 29.020 29.700 0.220 0.000 0.752 149 E HN 0.331 8.691 8.360 -0.000 0.000 0.449 150 A N 2.183 125.136 122.820 0.221 0.000 1.883 150 A HA -0.214 4.116 4.320 0.017 0.000 0.217 150 A C 1.916 179.650 177.584 0.251 0.000 1.186 150 A CA 1.783 54.023 52.037 0.338 0.000 0.624 150 A CB -0.563 18.576 19.000 0.231 0.000 0.822 150 A HN 0.155 8.305 8.150 -0.000 0.000 0.444 151 N N -0.508 118.279 118.700 0.145 0.000 2.396 151 N HA -0.067 4.683 4.740 0.017 0.000 0.180 151 N C 1.585 177.109 175.510 0.023 0.000 1.028 151 N CA 1.582 54.698 53.050 0.110 0.000 0.893 151 N CB -0.608 37.934 38.487 0.090 0.000 0.967 151 N HN 0.519 8.899 8.380 -0.000 0.000 0.440 152 T N 0.053 114.546 114.554 -0.102 0.000 2.770 152 T HA -0.044 4.316 4.350 0.017 0.000 0.263 152 T C 1.575 176.103 174.700 -0.286 0.000 1.039 152 T CA 0.997 62.926 62.100 -0.286 0.000 1.142 152 T CB -0.311 68.209 68.868 -0.580 0.000 0.868 152 T HN 0.313 8.553 8.240 -0.000 0.000 0.435 153 Y N 0.580 120.962 120.300 0.137 0.000 2.337 153 Y HA 0.203 4.763 4.550 0.017 0.000 0.293 153 Y C 2.206 178.232 175.900 0.209 0.000 1.123 153 Y CA 0.170 58.367 58.100 0.162 0.000 1.201 153 Y CB -0.416 38.095 38.460 0.086 0.000 1.011 153 Y HN 0.141 8.421 8.280 -0.000 0.000 0.545 154 I N 0.406 121.144 120.570 0.281 0.000 2.252 154 I HA -0.317 3.863 4.170 0.017 0.000 0.245 154 I C 1.531 177.751 176.117 0.172 0.000 1.102 154 I CA 1.683 63.128 61.300 0.241 0.000 1.385 154 I CB -0.395 37.742 38.000 0.229 0.000 1.064 154 I HN 0.324 8.534 8.210 -0.000 0.000 0.414 155 N N -0.551 118.231 118.700 0.137 0.000 2.331 155 N HA -0.200 4.550 4.740 0.017 0.000 0.180 155 N C 1.826 177.410 175.510 0.122 0.000 1.019 155 N CA 0.574 53.681 53.050 0.095 0.000 0.881 155 N CB -0.032 38.491 38.487 0.060 0.000 0.972 155 N HN 0.294 8.674 8.380 -0.000 0.000 0.435 156 Y N 1.574 121.914 120.300 0.067 0.000 2.220 156 Y HA -0.008 4.553 4.550 0.018 0.000 0.291 156 Y C 2.283 178.251 175.900 0.113 0.000 1.129 156 Y CA 1.130 59.284 58.100 0.090 0.000 1.161 156 Y CB -0.265 38.279 38.460 0.141 0.000 0.997 156 Y HN 0.003 8.283 8.280 -0.000 0.000 0.522 157 A N 0.322 123.276 122.820 0.223 0.000 1.898 157 A HA -0.148 4.182 4.320 0.017 0.000 0.216 157 A C 2.269 179.872 177.584 0.032 0.000 1.181 157 A CA 1.809 53.953 52.037 0.177 0.000 0.620 157 A CB -1.092 18.102 19.000 0.323 0.000 0.819 157 A HN 0.546 8.696 8.150 -0.000 0.000 0.442 158 I N 0.190 120.770 120.570 0.016 0.000 2.163 158 I HA -0.323 3.857 4.170 0.017 0.000 0.243 158 I C 2.132 178.216 176.117 -0.054 0.000 1.085 158 I CA 1.735 63.023 61.300 -0.021 0.000 1.347 158 I CB -0.437 37.567 38.000 0.006 0.000 1.044 158 I HN 0.456 8.666 8.210 -0.000 0.000 0.408 159 N N 0.294 118.941 118.700 -0.088 0.000 2.409 159 N HA -0.040 4.710 4.740 0.017 0.000 0.179 159 N C 1.823 177.219 175.510 -0.190 0.000 1.032 159 N CA 0.762 53.735 53.050 -0.127 0.000 0.898 159 N CB 0.013 38.424 38.487 -0.126 0.000 0.971 159 N HN 0.319 8.699 8.380 -0.000 0.000 0.441 160 A N 0.957 123.628 122.820 -0.250 0.000 1.968 160 A HA 0.028 4.358 4.320 0.017 0.000 0.217 160 A C 1.928 179.426 177.584 -0.143 0.000 1.169 160 A CA 0.666 52.555 52.037 -0.246 0.000 0.638 160 A CB -0.288 18.563 19.000 -0.249 0.000 0.812 160 A HN 0.171 8.321 8.150 -0.000 0.000 0.446 161 L N 0.226 121.386 121.223 -0.106 0.000 2.599 161 L HA 0.058 4.409 4.340 0.017 0.000 0.230 161 L C 0.625 177.441 176.870 -0.089 0.000 1.141 161 L CA -0.173 54.611 54.840 -0.093 0.000 0.877 161 L CB 0.014 42.032 42.059 -0.068 0.000 1.009 161 L HN 0.216 8.446 8.230 -0.000 0.000 0.447 162 S N 0.000 115.647 115.700 -0.088 0.000 2.498 162 S HA 0.000 4.480 4.470 0.017 0.000 0.327 162 S CA 0.000 58.158 58.200 -0.071 0.000 1.107 162 S CB 0.000 63.165 63.200 -0.059 0.000 0.593 162 S HN 0.000 8.310 8.310 -0.000 0.000 0.517