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 1ija_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQAKPQIPKD KSKVAGYIEI PDADIKEPVY PGPATPEQLN RGVSFAEENE DATA SEQUENCE SLDDQNISIA GHTFIDRPNY QFTNLKAAKK GSMVYFKVGN ETRKYKMTSI DATA SEQUENCE RDVKPTDVGV LDEQKGKDKQ LTLITCDDYN EKTGVWEKRK IFVATEVK 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 4.478 4.480 -0.003 0.000 0.227 1 M C 0.000 176.297 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 2 Q N 1.053 120.849 119.800 -0.007 0.000 2.364 2 Q HA -0.008 4.323 4.340 -0.016 0.000 0.267 2 Q C -0.170 175.825 176.000 -0.008 0.000 0.999 2 Q CA 0.051 55.848 55.803 -0.011 0.000 0.886 2 Q CB 0.288 29.019 28.738 -0.011 0.000 1.243 2 Q HN -0.160 8.107 8.270 -0.005 0.000 0.415 3 A N 2.279 125.091 122.820 -0.013 0.000 2.327 3 A HA -0.042 4.278 4.320 0.000 0.000 0.255 3 A C -1.059 176.525 177.584 -0.000 0.000 1.099 3 A CA -0.031 52.002 52.037 -0.006 0.000 0.801 3 A CB 0.756 19.749 19.000 -0.011 0.000 1.062 3 A HN 0.239 8.376 8.150 -0.021 0.000 0.496 4 K N -0.386 120.020 120.400 0.010 0.000 3.394 4 K HA 0.248 4.577 4.320 0.015 0.000 0.166 4 K C -1.895 174.722 176.600 0.028 0.000 1.063 4 K CA -1.699 54.598 56.287 0.017 0.000 0.764 4 K CB 0.315 32.825 32.500 0.016 0.000 0.870 4 K HN 0.204 8.462 8.250 0.013 0.000 0.556 5 P HA 0.013 4.462 4.420 0.048 0.000 0.306 5 P C -0.452 176.883 177.300 0.059 0.000 1.301 5 P CA -0.462 62.669 63.100 0.053 0.000 0.744 5 P CB 0.762 32.504 31.700 0.071 0.000 1.400 6 Q N -0.095 119.748 119.800 0.071 0.000 3.006 6 Q HA 0.108 4.483 4.340 0.059 0.000 0.260 6 Q C -0.715 175.340 176.000 0.092 0.000 1.356 6 Q CA -0.827 55.018 55.803 0.070 0.000 1.070 6 Q CB -1.341 27.434 28.738 0.062 0.000 1.507 6 Q HN 0.264 8.580 8.270 0.078 0.000 0.568 7 I N 4.422 125.049 120.570 0.096 0.000 2.322 7 I HA 0.156 4.423 4.170 0.161 0.000 0.292 7 I C -1.669 174.510 176.117 0.104 0.000 1.060 7 I CA -3.009 58.367 61.300 0.127 0.000 1.309 7 I CB -0.193 37.883 38.000 0.127 0.000 1.415 7 I HN -0.756 7.460 8.210 0.079 0.042 0.492 8 P HA 0.158 4.619 4.420 0.069 0.000 0.282 8 P C -0.622 176.728 177.300 0.084 0.000 1.274 8 P CA -0.704 62.445 63.100 0.083 0.000 0.770 8 P CB 0.587 32.335 31.700 0.079 0.000 0.867 9 K N 0.165 120.604 120.400 0.066 0.000 2.520 9 K HA -0.299 4.064 4.320 0.071 0.000 0.197 9 K C -0.361 176.271 176.600 0.053 0.000 1.043 9 K CA 1.172 57.495 56.287 0.060 0.000 0.944 9 K CB -0.186 32.341 32.500 0.045 0.000 0.770 9 K HN 0.208 8.492 8.250 0.058 0.000 0.480 10 D N 1.195 121.626 120.400 0.052 0.000 2.416 10 D HA 0.010 4.664 4.640 0.023 0.000 0.240 10 D C -0.372 175.951 176.300 0.039 0.000 1.250 10 D CA 0.410 54.431 54.000 0.035 0.000 0.967 10 D CB -0.617 40.203 40.800 0.032 0.000 1.059 10 D HN -0.186 8.123 8.370 0.057 0.095 0.512 11 K N 2.369 122.783 120.400 0.023 0.000 2.520 11 K HA -0.341 4.027 4.320 0.080 0.000 0.197 11 K C 0.369 176.909 176.600 -0.100 0.000 1.043 11 K CA 1.718 58.012 56.287 0.012 0.000 0.944 11 K CB -0.131 32.365 32.500 -0.005 0.000 0.770 11 K HN -0.231 8.030 8.250 0.019 0.000 0.480 12 S N -2.702 112.944 115.700 -0.090 0.000 2.484 12 S HA 0.080 4.325 4.470 -0.375 0.000 0.242 12 S C -0.875 173.707 174.600 -0.029 0.000 1.158 12 S CA -0.785 57.318 58.200 -0.162 0.000 1.162 12 S CB -0.245 62.884 63.200 -0.118 0.000 0.850 12 S HN -0.495 7.683 8.310 -0.036 0.110 0.477 13 K N 0.445 120.890 120.400 0.075 0.000 2.501 13 K HA 0.226 4.605 4.320 0.099 0.000 0.252 13 K C -1.484 175.225 176.600 0.182 0.000 0.934 13 K CA -1.276 55.081 56.287 0.116 0.000 0.797 13 K CB 4.007 36.554 32.500 0.078 0.000 1.270 13 K HN -0.616 7.621 8.250 0.103 0.074 0.431 14 V N 4.693 124.692 119.914 0.142 0.000 2.493 14 V HA -0.325 3.790 4.120 -0.007 0.000 0.292 14 V C -0.328 175.785 176.094 0.032 0.000 1.016 14 V CA 1.369 63.700 62.300 0.052 0.000 1.097 14 V CB -0.228 31.628 31.823 0.054 0.000 0.947 14 V HN 0.600 8.866 8.190 0.127 0.000 0.479 15 A N 6.030 128.841 122.820 -0.015 0.000 2.169 15 A HA 0.199 4.565 4.320 0.076 0.000 0.210 15 A C -1.100 176.483 177.584 -0.002 0.000 1.168 15 A CA 0.470 52.533 52.037 0.043 0.000 0.813 15 A CB 2.080 21.148 19.000 0.113 0.000 0.861 15 A HN 0.310 8.403 8.150 -0.096 0.000 0.481 16 G N -4.733 103.989 108.800 -0.130 0.000 2.490 16 G HA2 0.327 4.197 3.960 -0.193 0.000 0.308 16 G HA3 0.327 4.042 3.960 -0.477 -0.042 0.308 16 G C -3.202 171.525 174.900 -0.289 0.000 1.286 16 G CA 0.518 45.453 45.100 -0.275 0.000 0.825 16 G HN -0.900 7.243 8.290 -0.190 0.032 0.479 17 Y N -1.706 118.313 120.300 -0.468 0.000 2.399 17 Y HA 0.421 5.004 4.550 -0.208 -0.158 0.327 17 Y C -1.923 173.863 175.900 -0.189 0.000 1.111 17 Y CA -0.211 57.734 58.100 -0.259 0.000 1.047 17 Y CB 4.395 42.746 38.460 -0.181 0.000 1.259 17 Y HN -0.383 7.529 8.280 -0.612 0.000 0.434 18 I N 4.412 125.031 120.570 0.081 0.000 2.499 18 I HA 0.398 4.862 4.170 0.292 -0.119 0.296 18 I C -2.485 173.738 176.117 0.176 0.000 0.992 18 I CA -1.443 59.971 61.300 0.191 0.000 1.297 18 I CB 2.775 40.863 38.000 0.146 0.000 1.410 18 I HN 0.485 8.658 8.210 -0.062 0.000 0.507 19 E N 8.073 128.386 120.200 0.189 0.000 2.291 19 E HA 0.633 5.264 4.350 0.102 -0.220 0.276 19 E C -2.073 174.631 176.600 0.173 0.000 0.896 19 E CA -1.715 54.774 56.400 0.147 0.000 0.774 19 E CB 3.158 32.930 29.700 0.120 0.000 1.227 19 E HN -0.235 8.268 8.360 0.238 0.000 0.413 20 I N 5.095 125.718 120.570 0.088 0.000 2.571 20 I HA 0.599 4.871 4.170 0.170 0.000 0.289 20 I C -2.469 173.667 176.117 0.032 0.000 1.115 20 I CA -3.131 58.216 61.300 0.078 0.000 1.045 20 I CB 3.715 41.709 38.000 -0.010 0.000 1.238 20 I HN 0.295 8.532 8.210 0.045 0.000 0.424 21 P HA -0.015 4.404 4.420 -0.001 0.000 0.216 21 P C 1.547 178.845 177.300 -0.004 0.000 1.156 21 P CA 2.474 65.582 63.100 0.013 0.000 0.855 21 P CB 0.423 32.138 31.700 0.024 0.000 0.786 22 D N 0.711 121.109 120.400 -0.003 0.000 2.239 22 D HA -0.306 4.326 4.640 -0.014 0.000 0.202 22 D C 0.158 176.429 176.300 -0.049 0.000 0.993 22 D CA 3.075 57.060 54.000 -0.023 0.000 0.874 22 D CB -0.642 40.141 40.800 -0.029 0.000 0.922 22 D HN 0.468 8.848 8.370 0.016 0.000 0.464 23 A N -4.648 118.132 122.820 -0.067 0.000 2.545 23 A HA 0.063 4.332 4.320 -0.086 0.000 0.263 23 A C -1.652 175.894 177.584 -0.064 0.000 1.202 23 A CA -0.670 51.311 52.037 -0.095 0.000 0.959 23 A CB 0.010 18.903 19.000 -0.179 0.000 1.124 23 A HN -0.389 7.686 8.150 -0.054 0.043 0.543 24 D N -2.489 117.889 120.400 -0.038 0.000 2.733 24 D HA -0.459 4.186 4.640 -0.017 -0.015 0.232 24 D C -0.803 175.483 176.300 -0.024 0.000 1.161 24 D CA 1.243 55.229 54.000 -0.023 0.000 0.653 24 D CB -2.306 38.485 40.800 -0.014 0.000 1.052 24 D HN 0.105 8.222 8.370 -0.032 0.234 0.424 25 I N -1.284 119.265 120.570 -0.036 0.000 2.499 25 I HA -0.017 4.132 4.170 -0.036 0.000 0.296 25 I C -1.066 175.054 176.117 0.006 0.000 0.992 25 I CA -0.184 61.093 61.300 -0.038 0.000 1.297 25 I CB 2.447 40.391 38.000 -0.092 0.000 1.410 25 I HN -0.163 8.005 8.210 -0.042 0.016 0.507 26 K N 6.198 126.616 120.400 0.030 0.000 2.865 26 K HA 0.450 5.088 4.320 0.156 -0.225 0.259 26 K C -1.840 174.900 176.600 0.233 0.000 1.236 26 K CA -0.194 56.167 56.287 0.123 0.000 1.024 26 K CB 1.100 33.634 32.500 0.058 0.000 1.344 26 K HN 0.301 8.552 8.250 0.002 0.000 0.558 27 E N 2.180 122.448 120.200 0.114 0.000 2.369 27 E HA 0.500 4.823 4.350 -0.045 0.000 0.270 27 E C -2.927 173.136 176.600 -0.895 0.000 0.909 27 E CA -2.797 53.483 56.400 -0.200 0.000 0.775 27 E CB 3.372 32.928 29.700 -0.240 0.000 1.270 27 E HN -0.568 7.832 8.360 0.066 0.000 0.445 28 P HA 0.490 4.054 4.420 -1.739 -0.187 0.278 28 P C -1.487 175.273 177.300 -0.900 0.000 1.258 28 P CA -1.218 61.067 63.100 -1.359 0.000 0.811 28 P CB 1.420 32.533 31.700 -0.978 0.000 1.063 29 V N -6.587 112.856 119.914 -0.785 0.000 2.577 29 V HA 0.434 4.101 4.120 -0.917 -0.097 0.303 29 V C -0.902 174.758 176.094 -0.722 0.000 1.042 29 V CA -2.213 59.609 62.300 -0.797 0.000 0.872 29 V CB 1.809 33.267 31.823 -0.609 0.000 0.998 29 V HN -0.458 7.335 8.190 -0.662 0.000 0.423 30 Y N 3.826 123.971 120.300 -0.259 0.000 2.307 30 Y HA 0.605 5.086 4.550 -0.114 0.000 0.324 30 Y C -1.078 174.743 175.900 -0.132 0.000 1.238 30 Y CA -3.117 54.895 58.100 -0.147 0.000 1.280 30 Y CB 0.745 39.163 38.460 -0.069 0.000 1.248 30 Y HN 0.708 8.275 8.280 -1.018 0.102 0.508 31 P HA 0.068 4.766 4.420 0.463 0.000 0.280 31 P C -1.375 176.069 177.300 0.240 0.000 1.386 31 P CA -0.169 63.103 63.100 0.286 0.000 0.899 31 P CB -0.195 31.669 31.700 0.273 0.000 1.098 32 G N 1.772 110.728 108.800 0.259 0.000 2.342 32 G HA2 0.072 4.126 3.960 0.158 0.000 0.297 32 G HA3 0.072 4.123 3.960 0.153 0.000 0.297 32 G C -3.447 171.561 174.900 0.180 0.000 1.313 32 G CA -0.074 45.135 45.100 0.182 0.000 0.830 32 G HN -0.838 7.656 8.290 0.341 0.000 0.506 33 P HA 0.079 4.638 4.420 0.135 -0.058 0.281 33 P C -1.240 176.149 177.300 0.148 0.000 1.286 33 P CA -0.768 62.410 63.100 0.131 0.000 0.772 33 P CB 0.387 32.147 31.700 0.100 0.000 0.862 34 A N 5.262 128.178 122.820 0.160 0.000 2.625 34 A HA -0.205 4.210 4.320 0.157 0.000 0.289 34 A C -0.476 177.262 177.584 0.257 0.000 1.411 34 A CA 0.879 53.024 52.037 0.180 0.000 1.035 34 A CB -1.063 18.024 19.000 0.146 0.000 0.992 34 A HN 0.023 8.162 8.150 0.154 0.103 0.580 35 T N 0.208 114.895 114.554 0.220 0.000 2.925 35 T HA 0.541 4.993 4.350 0.171 0.000 0.285 35 T C -1.155 173.703 174.700 0.264 0.000 1.021 35 T CA -4.189 58.023 62.100 0.185 0.000 1.042 35 T CB 0.929 69.851 68.868 0.091 0.000 1.037 35 T HN -0.458 7.900 8.240 0.192 -0.002 0.481 36 P HA -0.099 4.728 4.420 0.680 0.000 0.217 36 P C 1.191 178.621 177.300 0.217 0.000 1.154 36 P CA 2.391 65.657 63.100 0.276 0.000 0.841 36 P CB 0.247 31.822 31.700 -0.207 0.000 0.788 37 E N -1.956 118.285 120.200 0.069 0.000 2.265 37 E HA -0.299 4.089 4.350 0.063 0.000 0.196 37 E C 1.195 177.845 176.600 0.084 0.000 0.996 37 E CA 2.527 58.961 56.400 0.056 0.000 0.832 37 E CB -1.007 28.692 29.700 -0.001 0.000 0.756 37 E HN 0.251 8.606 8.360 -0.009 0.000 0.491 38 Q N -0.382 119.488 119.800 0.117 0.000 2.141 38 Q HA -0.077 4.273 4.340 0.017 0.000 0.194 38 Q C 2.020 178.149 176.000 0.215 0.000 0.975 38 Q CA 1.698 57.561 55.803 0.099 0.000 0.834 38 Q CB 0.340 29.135 28.738 0.095 0.000 0.916 38 Q HN -0.737 7.468 8.270 0.135 0.146 0.484 39 L N -0.648 120.760 121.223 0.308 0.000 2.357 39 L HA -0.380 4.272 4.340 0.383 -0.082 0.220 39 L C 2.801 179.951 176.870 0.466 0.000 1.123 39 L CA 2.913 57.989 54.840 0.392 0.000 0.782 39 L CB -0.864 41.382 42.059 0.313 0.000 0.910 39 L HN 0.230 8.630 8.230 0.284 0.000 0.442 40 N N -0.776 118.141 118.700 0.362 0.000 2.289 40 N HA -0.167 4.617 4.740 0.074 0.000 0.184 40 N C 1.238 176.874 175.510 0.209 0.000 1.016 40 N CA 2.457 55.631 53.050 0.208 0.000 0.872 40 N CB -0.227 38.350 38.487 0.149 0.000 0.973 40 N HN -0.382 8.125 8.380 0.331 0.071 0.433 41 R N -4.154 116.470 120.500 0.207 0.000 2.240 41 R HA -0.046 4.375 4.340 0.136 0.000 0.203 41 R C 0.465 176.971 176.300 0.343 0.000 1.011 41 R CA 0.929 57.133 56.100 0.174 0.000 1.007 41 R CB 0.621 30.889 30.300 -0.052 0.000 0.911 41 R HN 0.421 8.635 8.270 0.209 0.181 0.468 42 G N -3.029 106.021 108.800 0.417 0.000 2.591 42 G HA2 -0.007 3.981 3.960 0.048 0.000 0.104 42 G HA3 -0.007 4.030 3.960 0.129 0.000 0.104 42 G C -2.385 172.563 174.900 0.079 0.000 1.097 42 G CA -0.156 45.056 45.100 0.187 0.000 1.076 42 G HN -0.458 7.884 8.290 0.426 0.204 0.485 43 V N -0.556 119.191 119.914 -0.279 0.000 3.103 43 V HA 0.437 4.502 4.120 -0.092 0.000 0.318 43 V C -1.657 174.207 176.094 -0.383 0.000 1.114 43 V CA -1.332 60.813 62.300 -0.258 0.000 1.020 43 V CB 3.507 35.155 31.823 -0.292 0.000 1.085 43 V HN -0.483 7.352 8.190 -0.592 0.000 0.446 44 S N -1.212 114.348 115.700 -0.233 0.000 2.567 44 S HA 0.368 4.779 4.470 -0.424 -0.195 0.270 44 S C -1.157 173.337 174.600 -0.178 0.000 1.152 44 S CA -1.151 56.918 58.200 -0.219 0.000 0.835 44 S CB 2.162 65.407 63.200 0.075 0.000 1.115 44 S HN -0.293 7.913 8.310 -0.174 0.000 0.459 45 F N 0.496 120.456 119.950 0.017 0.000 2.586 45 F HA -0.174 4.401 4.527 -0.039 -0.072 0.335 45 F C 1.033 176.831 175.800 -0.005 0.000 1.210 45 F CA 1.591 59.587 58.000 -0.008 0.000 1.359 45 F CB 0.175 39.178 39.000 0.005 0.000 1.142 45 F HN -0.327 7.765 8.300 -0.348 0.000 0.606 46 A N -1.234 121.709 122.820 0.206 0.000 2.067 46 A HA -0.134 4.233 4.320 0.078 0.000 0.217 46 A C -0.501 177.151 177.584 0.113 0.000 1.156 46 A CA 1.367 53.465 52.037 0.102 0.000 0.683 46 A CB 0.625 19.652 19.000 0.044 0.000 0.808 46 A HN 0.863 9.055 8.150 0.236 0.100 0.455 47 E N -3.407 116.870 120.200 0.128 0.000 2.340 47 E HA 0.219 4.626 4.350 0.095 0.000 0.273 47 E C -0.092 176.576 176.600 0.115 0.000 0.891 47 E CA -1.302 55.153 56.400 0.093 0.000 0.757 47 E CB 3.245 32.968 29.700 0.038 0.000 1.231 47 E HN -0.373 8.052 8.360 0.165 0.034 0.439 48 E N 4.193 124.453 120.200 0.101 0.000 2.265 48 E HA -0.330 4.136 4.350 0.157 -0.022 0.196 48 E C 0.048 176.689 176.600 0.068 0.000 0.996 48 E CA 2.598 59.063 56.400 0.108 0.000 0.832 48 E CB -0.379 29.371 29.700 0.084 0.000 0.756 48 E HN 0.538 8.950 8.360 0.086 0.000 0.491 49 N N -2.274 116.441 118.700 0.025 0.000 2.398 49 N HA -0.086 4.654 4.740 0.000 0.000 0.188 49 N C -0.127 175.334 175.510 -0.081 0.000 1.122 49 N CA -0.129 52.913 53.050 -0.013 0.000 0.866 49 N CB -0.019 38.459 38.487 -0.015 0.000 0.970 49 N HN -0.279 8.083 8.380 0.028 0.034 0.462 50 E N -0.387 119.733 120.200 -0.132 0.000 2.409 50 E HA -0.073 4.087 4.350 -0.318 0.000 0.257 50 E C -1.276 175.026 176.600 -0.498 0.000 1.150 50 E CA 1.098 57.264 56.400 -0.391 0.000 0.942 50 E CB 0.941 30.274 29.700 -0.611 0.000 0.979 50 E HN -0.795 7.344 8.360 -0.047 0.193 0.447 51 S N 0.480 115.815 115.700 -0.609 0.000 2.671 51 S HA 0.128 4.443 4.470 -0.258 0.000 0.277 51 S C -0.194 174.209 174.600 -0.328 0.000 1.165 51 S CA -0.675 57.310 58.200 -0.357 0.000 0.822 51 S CB 2.155 65.268 63.200 -0.145 0.000 1.150 51 S HN -0.182 7.750 8.310 -0.631 0.000 0.479 52 L N 0.157 121.379 121.223 -0.001 0.000 2.660 52 L HA -0.025 4.502 4.340 0.312 0.000 0.238 52 L C -1.121 175.826 176.870 0.128 0.000 1.161 52 L CA 0.717 55.690 54.840 0.222 0.000 0.937 52 L CB -0.660 41.615 42.059 0.361 0.000 1.122 52 L HN 0.497 8.757 8.230 0.050 0.000 0.435 53 D N -6.046 114.360 120.400 0.010 0.000 2.480 53 D HA 0.015 4.689 4.640 0.056 0.000 0.276 53 D C -1.373 174.908 176.300 -0.031 0.000 1.294 53 D CA -0.410 53.601 54.000 0.018 0.000 0.829 53 D CB 1.304 42.121 40.800 0.029 0.000 1.242 53 D HN -0.372 7.836 8.370 -0.062 0.125 0.513 54 D N 1.271 121.613 120.400 -0.096 0.000 2.487 54 D HA -0.145 4.449 4.640 -0.076 0.000 0.243 54 D C 1.157 177.415 176.300 -0.069 0.000 1.154 54 D CA 0.347 54.286 54.000 -0.102 0.000 0.876 54 D CB 1.148 41.846 40.800 -0.170 0.000 1.161 54 D HN -0.731 7.551 8.370 -0.146 0.000 0.478 55 Q N 1.818 121.593 119.800 -0.042 0.000 2.404 55 Q HA -0.386 3.952 4.340 -0.004 0.000 0.214 55 Q C -0.770 175.212 176.000 -0.030 0.000 0.992 55 Q CA 1.821 57.611 55.803 -0.021 0.000 0.899 55 Q CB -0.214 28.513 28.738 -0.018 0.000 0.921 55 Q HN 0.290 8.536 8.270 -0.040 0.000 0.453 56 N N -1.001 117.662 118.700 -0.062 0.000 2.581 56 N HA 0.265 5.154 4.740 -0.066 -0.188 0.279 56 N C -1.912 173.523 175.510 -0.126 0.000 1.124 56 N CA -0.608 52.397 53.050 -0.076 0.000 0.833 56 N CB 2.256 40.708 38.487 -0.058 0.000 1.338 56 N HN -0.987 7.469 8.380 -0.075 -0.122 0.533 57 I N 7.166 127.634 120.570 -0.170 0.000 2.304 57 I HA 0.067 4.305 4.170 -0.264 -0.227 0.291 57 I C -1.117 174.907 176.117 -0.155 0.000 1.018 57 I CA -0.583 60.578 61.300 -0.233 0.000 1.260 57 I CB 1.130 38.921 38.000 -0.348 0.000 1.390 57 I HN -0.014 8.098 8.210 -0.164 0.000 0.475 58 S N 7.280 122.929 115.700 -0.086 0.000 2.433 58 S HA 0.721 5.395 4.470 -0.048 -0.233 0.310 58 S C -0.417 174.217 174.600 0.056 0.000 1.097 58 S CA -1.611 56.573 58.200 -0.028 0.000 1.103 58 S CB 1.230 64.414 63.200 -0.026 0.000 0.992 58 S HN 0.157 8.715 8.310 -0.107 -0.313 0.469 59 I N 3.809 124.395 120.570 0.026 0.000 2.863 59 I HA 0.363 4.590 4.170 0.095 0.000 0.311 59 I C -1.703 174.377 176.117 -0.062 0.000 1.026 59 I CA -1.655 59.663 61.300 0.029 0.000 1.077 59 I CB 4.084 42.088 38.000 0.007 0.000 1.262 59 I HN 0.216 8.421 8.210 -0.008 0.000 0.461 60 A N 0.475 123.229 122.820 -0.110 0.000 2.381 60 A HA 0.815 5.149 4.320 -0.359 -0.230 0.299 60 A C -1.917 175.510 177.584 -0.262 0.000 1.049 60 A CA -1.635 50.246 52.037 -0.260 0.000 0.715 60 A CB 3.330 22.180 19.000 -0.249 0.000 1.222 60 A HN 0.237 8.335 8.150 -0.086 0.000 0.428 61 G N 0.931 109.533 108.800 -0.330 0.000 2.563 61 G HA2 0.685 4.669 3.960 -0.119 0.000 0.302 61 G HA3 0.685 4.692 3.960 0.080 0.000 0.302 61 G C -1.996 172.760 174.900 -0.240 0.000 1.301 61 G CA -1.030 43.987 45.100 -0.138 0.000 0.965 61 G HN -0.033 7.940 8.290 -0.529 0.000 0.480 62 H N 0.240 119.269 119.070 -0.069 0.000 2.660 62 H HA 0.418 5.017 4.556 -0.342 -0.248 0.374 62 H C 0.062 175.378 175.328 -0.019 0.000 1.291 62 H CA 0.893 56.858 56.048 -0.138 0.000 1.437 62 H CB 2.110 31.871 29.762 -0.002 0.000 1.509 62 H HN 0.400 9.179 8.280 0.173 -0.396 0.614 63 T N 0.854 115.361 114.554 -0.077 0.000 3.223 63 T HA 0.118 4.662 4.350 0.181 -0.085 0.334 63 T C -1.669 172.962 174.700 -0.116 0.000 0.940 63 T CA -0.625 61.493 62.100 0.030 0.000 1.272 63 T CB -0.076 68.861 68.868 0.115 0.000 0.982 63 T HN 0.212 8.269 8.240 -0.305 0.000 0.512 64 F N 7.593 127.604 119.950 0.102 0.000 2.421 64 F HA 0.184 4.732 4.527 0.035 0.000 0.358 64 F C 0.905 176.721 175.800 0.028 0.000 1.115 64 F CA -1.036 56.969 58.000 0.007 0.000 1.160 64 F CB 0.489 39.395 39.000 -0.156 0.000 1.123 64 F HN 0.293 8.682 8.300 0.149 0.000 0.508 65 I N 4.920 125.617 120.570 0.212 0.000 2.423 65 I HA -0.356 3.886 4.170 0.119 0.000 0.254 65 I C 0.453 176.641 176.117 0.118 0.000 1.151 65 I CA 2.859 64.241 61.300 0.137 0.000 1.421 65 I CB -0.002 38.064 38.000 0.110 0.000 1.079 65 I HN 0.254 8.594 8.210 0.216 0.000 0.431 66 D N -1.665 118.809 120.400 0.124 0.000 2.325 66 D HA -0.040 4.629 4.640 0.049 0.000 0.234 66 D C -0.735 175.589 176.300 0.040 0.000 1.122 66 D CA 0.132 54.166 54.000 0.057 0.000 0.850 66 D CB -0.152 40.657 40.800 0.015 0.000 0.921 66 D HN -0.465 7.985 8.370 0.178 0.027 0.513 67 R N -1.693 118.861 120.500 0.089 0.000 2.837 67 R HA 0.385 4.758 4.340 0.055 0.000 0.245 67 R C -1.884 174.497 176.300 0.134 0.000 1.712 67 R CA -2.239 53.914 56.100 0.088 0.000 1.539 67 R CB 0.415 30.746 30.300 0.052 0.000 1.490 67 R HN -0.421 7.720 8.270 0.130 0.208 0.667 68 P HA -0.090 4.381 4.420 0.084 0.000 0.261 68 P C -1.488 175.865 177.300 0.088 0.000 1.277 68 P CA 0.945 64.095 63.100 0.083 0.000 0.748 68 P CB -0.720 31.012 31.700 0.054 0.000 1.062 69 N N -3.412 115.369 118.700 0.134 0.000 2.673 69 N HA 0.076 4.946 4.740 0.085 -0.079 0.265 69 N C -2.100 173.546 175.510 0.227 0.000 1.709 69 N CA 0.043 53.170 53.050 0.128 0.000 0.792 69 N CB 1.647 40.191 38.487 0.095 0.000 1.286 69 N HN 0.054 8.364 8.380 0.167 0.171 0.506 70 Y N 0.799 121.139 120.300 0.067 0.000 3.257 70 Y HA 0.222 4.828 4.550 0.094 0.000 0.292 70 Y C -0.877 175.064 175.900 0.068 0.000 1.790 70 Y CA -1.326 56.834 58.100 0.100 0.000 1.007 70 Y CB 2.233 40.806 38.460 0.188 0.000 1.436 70 Y HN -0.924 7.634 8.280 0.239 -0.135 0.592 71 Q N 0.260 119.967 119.800 -0.155 0.000 1.809 71 Q HA -0.159 4.275 4.340 -0.190 -0.208 0.269 71 Q C 1.152 177.177 176.000 0.042 0.000 0.984 71 Q CA 2.595 58.341 55.803 -0.094 0.000 0.885 71 Q CB 0.443 29.164 28.738 -0.028 0.000 0.933 71 Q HN 0.163 8.196 8.270 -0.396 0.000 0.422 72 F N -2.033 117.911 119.950 -0.009 0.000 2.660 72 F HA 0.139 4.607 4.527 -0.098 0.000 0.302 72 F C 0.939 176.724 175.800 -0.025 0.000 1.103 72 F CA -0.205 57.757 58.000 -0.064 0.000 1.340 72 F CB 0.783 39.714 39.000 -0.115 0.000 1.048 72 F HN 0.385 8.763 8.300 0.303 0.104 0.551 73 T N 1.705 116.346 114.554 0.144 0.000 2.737 73 T HA -0.327 4.112 4.350 0.147 0.000 0.265 73 T C 1.338 176.043 174.700 0.009 0.000 1.038 73 T CA 4.121 66.296 62.100 0.124 0.000 1.144 73 T CB -0.039 68.945 68.868 0.192 0.000 0.866 73 T HN -0.152 8.124 8.240 0.197 0.082 0.434 74 N N -0.139 118.526 118.700 -0.058 0.000 2.446 74 N HA -0.077 4.629 4.740 -0.057 0.000 0.179 74 N C 1.451 176.812 175.510 -0.247 0.000 1.054 74 N CA 2.551 55.538 53.050 -0.105 0.000 0.905 74 N CB -0.743 37.698 38.487 -0.076 0.000 0.973 74 N HN 0.170 8.527 8.380 -0.037 0.000 0.448 75 L N -0.273 120.665 121.223 -0.474 0.000 2.189 75 L HA -0.268 3.706 4.340 -0.611 0.000 0.214 75 L C 1.144 177.635 176.870 -0.632 0.000 1.097 75 L CA 2.870 57.227 54.840 -0.804 0.000 0.764 75 L CB -0.697 40.245 42.059 -1.861 0.000 0.900 75 L HN 0.017 7.842 8.230 -0.470 0.122 0.436 76 K N -3.158 117.035 120.400 -0.345 0.000 2.211 76 K HA -0.294 3.979 4.320 -0.079 0.000 0.203 76 K C 1.061 177.617 176.600 -0.073 0.000 1.050 76 K CA 2.386 58.616 56.287 -0.095 0.000 0.945 76 K CB -0.429 32.117 32.500 0.076 0.000 0.732 76 K HN -0.671 7.383 8.250 -0.273 0.032 0.451 77 A N -2.189 120.569 122.820 -0.104 0.000 2.014 77 A HA -0.064 4.243 4.320 -0.022 0.000 0.218 77 A C 0.276 177.813 177.584 -0.078 0.000 1.163 77 A CA 0.487 52.487 52.037 -0.062 0.000 0.652 77 A CB 0.054 19.020 19.000 -0.057 0.000 0.808 77 A HN -0.054 7.838 8.150 -0.142 0.173 0.449 78 A N -1.177 121.552 122.820 -0.152 0.000 2.433 78 A HA -0.141 4.120 4.320 -0.098 0.000 0.250 78 A C -1.239 176.307 177.584 -0.063 0.000 1.113 78 A CA 0.968 52.924 52.037 -0.136 0.000 0.794 78 A CB 0.541 19.395 19.000 -0.243 0.000 1.067 78 A HN -0.473 7.377 8.150 -0.229 0.163 0.510 79 K N -2.082 118.300 120.400 -0.030 0.000 2.548 79 K HA 0.154 4.504 4.320 0.050 0.000 0.282 79 K C -0.771 175.846 176.600 0.030 0.000 1.006 79 K CA -1.764 54.535 56.287 0.021 0.000 0.892 79 K CB 3.143 35.655 32.500 0.019 0.000 1.499 79 K HN -0.171 8.054 8.250 -0.041 0.000 0.433 80 K N 0.215 120.644 120.400 0.049 0.000 2.494 80 K HA -0.536 3.818 4.320 0.057 0.000 0.273 80 K C 1.165 177.782 176.600 0.028 0.000 0.970 80 K CA 2.621 58.936 56.287 0.046 0.000 0.963 80 K CB -0.230 32.296 32.500 0.044 0.000 0.913 80 K HN 0.224 8.508 8.250 0.057 0.000 0.502 81 G N 3.281 112.096 108.800 0.026 0.000 2.267 81 G HA2 -0.427 3.545 3.960 0.019 0.000 0.257 81 G HA3 -0.427 3.544 3.960 0.018 0.000 0.257 81 G C -0.374 174.535 174.900 0.014 0.000 0.998 81 G CA 0.241 45.352 45.100 0.019 0.000 0.620 81 G HN 0.009 8.217 8.290 0.031 0.101 0.529 82 S N 3.525 119.230 115.700 0.009 0.000 2.507 82 S HA -0.155 4.320 4.470 0.008 0.000 0.299 82 S C 0.675 175.273 174.600 -0.003 0.000 1.214 82 S CA 0.537 58.737 58.200 -0.000 0.000 1.137 82 S CB -0.620 62.565 63.200 -0.026 0.000 1.009 82 S HN -0.332 7.866 8.310 0.012 0.120 0.512 83 M N 3.422 123.023 119.600 0.003 0.000 2.197 83 M HA 0.218 4.766 4.480 -0.035 -0.090 0.305 83 M C -0.972 175.291 176.300 -0.061 0.000 1.162 83 M CA 0.558 55.831 55.300 -0.044 0.000 1.099 83 M CB 1.413 33.966 32.600 -0.078 0.000 1.430 83 M HN -0.333 7.970 8.290 0.022 0.000 0.481 84 V N -7.867 111.941 119.914 -0.176 0.000 3.165 84 V HA 0.545 4.726 4.120 0.103 0.000 0.309 84 V C -2.304 173.581 176.094 -0.349 0.000 1.267 84 V CA -2.469 59.786 62.300 -0.074 0.000 1.067 84 V CB 3.886 35.719 31.823 0.016 0.000 1.082 84 V HN -0.427 7.640 8.190 -0.204 0.000 0.451 85 Y N -2.332 118.093 120.300 0.208 0.000 2.315 85 Y HA 0.426 5.347 4.550 0.284 -0.200 0.324 85 Y C -1.371 174.705 175.900 0.294 0.000 1.062 85 Y CA -1.592 56.649 58.100 0.234 0.000 1.159 85 Y CB 2.688 41.216 38.460 0.115 0.000 1.145 85 Y HN -0.302 8.191 8.280 0.355 0.000 0.442 86 F N 5.999 126.150 119.950 0.335 0.000 2.404 86 F HA 0.333 5.095 4.527 0.189 -0.122 0.358 86 F C -1.585 174.350 175.800 0.225 0.000 1.120 86 F CA -1.639 56.512 58.000 0.251 0.000 1.144 86 F CB 1.827 40.988 39.000 0.269 0.000 1.133 86 F HN 0.008 8.714 8.300 0.677 0.000 0.495 87 K N 8.669 128.869 120.400 -0.333 0.000 2.174 87 K HA 0.326 4.721 4.320 -0.068 -0.117 0.275 87 K C -1.315 175.035 176.600 -0.418 0.000 1.015 87 K CA -0.499 55.648 56.287 -0.233 0.000 0.933 87 K CB 2.019 34.453 32.500 -0.109 0.000 1.025 87 K HN 0.842 8.775 8.250 -0.347 0.109 0.463 88 V N 1.891 121.710 119.914 -0.157 0.000 2.711 88 V HA 0.526 4.570 4.120 -0.126 0.000 0.304 88 V C -0.199 175.893 176.094 -0.003 0.000 1.097 88 V CA -2.470 59.785 62.300 -0.074 0.000 0.906 88 V CB 2.576 34.438 31.823 0.065 0.000 1.015 88 V HN 0.443 8.593 8.190 -0.066 0.000 0.427 89 G N 9.024 117.830 108.800 0.010 0.000 2.690 89 G HA2 -0.507 3.467 3.960 0.024 0.000 0.334 89 G HA3 -0.507 3.472 3.960 0.032 0.000 0.334 89 G C -1.020 173.884 174.900 0.008 0.000 1.250 89 G CA 1.646 46.759 45.100 0.021 0.000 0.994 89 G HN 0.474 8.769 8.290 0.008 0.000 0.549 90 N N 3.320 122.028 118.700 0.012 0.000 2.699 90 N HA 0.212 4.949 4.740 -0.004 0.000 0.317 90 N C -1.780 173.735 175.510 0.009 0.000 1.661 90 N CA -0.105 52.948 53.050 0.004 0.000 0.979 90 N CB 0.701 39.191 38.487 0.006 0.000 1.329 90 N HN 0.353 8.746 8.380 0.020 0.000 0.497 91 E N 0.162 120.369 120.200 0.012 0.000 2.388 91 E HA 0.185 4.546 4.350 0.019 0.000 0.281 91 E C -2.656 173.966 176.600 0.036 0.000 1.046 91 E CA 0.029 56.443 56.400 0.024 0.000 0.825 91 E CB 3.518 33.239 29.700 0.036 0.000 1.243 91 E HN -0.103 8.205 8.360 0.005 0.055 0.438 92 T N 4.144 118.731 114.554 0.056 0.000 2.881 92 T HA 0.545 5.107 4.350 0.100 -0.153 0.291 92 T C -0.570 174.210 174.700 0.134 0.000 0.990 92 T CA -1.411 60.751 62.100 0.103 0.000 0.976 92 T CB 1.025 69.956 68.868 0.104 0.000 0.970 92 T HN 0.174 8.444 8.240 0.050 0.000 0.438 93 R N 7.575 128.177 120.500 0.170 0.000 2.608 93 R HA 0.313 4.650 4.340 -0.004 0.000 0.255 93 R C -2.014 174.279 176.300 -0.013 0.000 1.086 93 R CA -2.683 53.444 56.100 0.044 0.000 1.125 93 R CB 1.826 32.133 30.300 0.013 0.000 1.193 93 R HN 0.256 8.668 8.270 0.237 0.000 0.553 94 K N -1.667 118.514 120.400 -0.365 0.000 2.508 94 K HA 0.819 5.136 4.320 -0.305 -0.181 0.260 94 K C -1.645 174.514 176.600 -0.735 0.000 0.949 94 K CA -1.376 54.640 56.287 -0.451 0.000 0.834 94 K CB 3.764 36.022 32.500 -0.403 0.000 1.365 94 K HN -0.095 7.870 8.250 -0.475 0.000 0.437 95 Y N -2.340 117.822 120.300 -0.229 0.000 2.705 95 Y HA 0.198 4.692 4.550 -0.094 0.000 0.332 95 Y C -1.413 174.405 175.900 -0.136 0.000 1.157 95 Y CA -1.367 56.655 58.100 -0.131 0.000 1.091 95 Y CB 4.177 42.584 38.460 -0.088 0.000 1.301 95 Y HN -0.301 7.942 8.280 -0.062 0.000 0.488 96 K N 0.164 120.622 120.400 0.096 0.000 2.637 96 K HA 0.299 4.625 4.320 0.010 0.000 0.248 96 K C -1.056 175.571 176.600 0.045 0.000 0.971 96 K CA -0.751 55.555 56.287 0.033 0.000 0.858 96 K CB 2.384 34.889 32.500 0.009 0.000 1.170 96 K HN -0.055 8.284 8.250 0.147 0.000 0.443 97 M N 7.547 127.168 119.600 0.035 0.000 2.240 97 M HA -0.300 4.208 4.480 0.047 0.000 0.346 97 M C -0.244 176.080 176.300 0.040 0.000 1.236 97 M CA 1.456 56.780 55.300 0.041 0.000 0.986 97 M CB 0.043 32.666 32.600 0.038 0.000 1.786 97 M HN 0.065 8.368 8.290 0.022 0.000 0.457 98 T N -1.001 113.579 114.554 0.042 0.000 3.594 98 T HA 0.153 4.521 4.350 0.031 0.000 0.315 98 T C -0.188 174.530 174.700 0.031 0.000 0.912 98 T CA -0.751 61.369 62.100 0.033 0.000 0.985 98 T CB 1.306 70.190 68.868 0.027 0.000 1.201 98 T HN 0.210 8.478 8.240 0.048 0.000 0.569 99 S N 1.200 116.924 115.700 0.040 0.000 2.465 99 S HA 0.086 4.569 4.470 0.021 0.000 0.186 99 S C -2.020 172.601 174.600 0.036 0.000 0.839 99 S CA 0.543 58.760 58.200 0.028 0.000 1.037 99 S CB 1.317 64.527 63.200 0.016 0.000 1.407 99 S HN -0.492 7.850 8.310 0.054 0.000 0.396 100 I N 4.720 125.315 120.570 0.041 0.000 2.474 100 I HA -0.056 4.163 4.170 0.083 0.000 0.287 100 I C -0.093 175.993 176.117 -0.051 0.000 1.048 100 I CA -0.036 61.287 61.300 0.039 0.000 1.383 100 I CB -0.697 37.351 38.000 0.081 0.000 1.412 100 I HN 0.284 8.517 8.210 0.038 0.000 0.531 101 R N 3.510 123.918 120.500 -0.153 0.000 2.487 101 R HA 0.213 4.485 4.340 -0.113 0.000 0.272 101 R C 0.439 176.576 176.300 -0.271 0.000 0.928 101 R CA -0.713 55.283 56.100 -0.172 0.000 1.077 101 R CB 1.742 31.955 30.300 -0.146 0.000 1.265 101 R HN 0.058 8.193 8.270 -0.224 0.000 0.537 102 D N 0.164 120.273 120.400 -0.486 0.000 2.332 102 D HA -0.286 4.089 4.640 -0.567 -0.075 0.209 102 D C 1.065 177.229 176.300 -0.227 0.000 0.988 102 D CA 2.234 55.918 54.000 -0.527 0.000 0.912 102 D CB -1.031 39.349 40.800 -0.700 0.000 0.899 102 D HN -0.076 7.936 8.370 -0.596 0.000 0.477 103 V N -0.155 119.667 119.914 -0.153 0.000 2.246 103 V HA -0.296 3.788 4.120 -0.059 0.000 0.179 103 V C -0.166 175.879 176.094 -0.081 0.000 0.881 103 V CA 1.764 64.015 62.300 -0.082 0.000 1.121 103 V CB -0.056 31.733 31.823 -0.057 0.000 0.701 103 V HN -0.139 7.868 8.190 -0.161 0.086 0.469 104 K N 0.045 120.405 120.400 -0.066 0.000 2.350 104 K HA 0.005 4.295 4.320 -0.051 0.000 0.279 104 K C -1.409 175.145 176.600 -0.076 0.000 1.027 104 K CA -1.069 55.183 56.287 -0.058 0.000 0.969 104 K CB -0.683 31.791 32.500 -0.044 0.000 0.954 104 K HN -0.242 7.973 8.250 -0.059 0.000 0.474 105 P HA -0.070 4.285 4.420 -0.110 0.000 0.220 105 P C -0.688 176.571 177.300 -0.068 0.000 1.152 105 P CA 1.190 64.240 63.100 -0.082 0.000 0.812 105 P CB 0.573 32.233 31.700 -0.068 0.000 0.792 106 T N -1.513 113.010 114.554 -0.053 0.000 2.987 106 T HA -0.063 4.261 4.350 -0.043 0.000 0.288 106 T C -1.214 173.460 174.700 -0.043 0.000 0.981 106 T CA -0.848 61.226 62.100 -0.043 0.000 1.031 106 T CB -0.454 68.393 68.868 -0.034 0.000 0.976 106 T HN -0.398 7.813 8.240 -0.049 0.000 0.612 107 D N 3.972 124.344 120.400 -0.047 0.000 2.552 107 D HA 0.151 4.769 4.640 -0.036 0.000 0.239 107 D C 0.870 177.148 176.300 -0.037 0.000 1.139 107 D CA -1.704 52.270 54.000 -0.043 0.000 0.914 107 D CB 2.469 43.237 40.800 -0.053 0.000 1.461 107 D HN -0.668 7.671 8.370 -0.051 0.000 0.462 108 V N -3.190 116.706 119.914 -0.030 0.000 3.016 108 V HA 0.076 4.181 4.120 -0.025 0.000 0.344 108 V C -0.682 175.396 176.094 -0.027 0.000 1.457 108 V CA -0.388 61.896 62.300 -0.026 0.000 1.568 108 V CB -2.226 29.585 31.823 -0.020 0.000 1.224 108 V HN 0.348 8.521 8.190 -0.029 0.000 0.450 109 G N -0.405 108.375 108.800 -0.034 0.000 5.602 109 G HA2 0.225 4.168 3.960 -0.029 0.000 0.197 109 G HA3 0.225 4.164 3.960 -0.036 0.000 0.197 109 G C -0.484 174.390 174.900 -0.044 0.000 0.705 109 G CA 0.676 45.755 45.100 -0.035 0.000 0.662 109 G HN 0.189 8.416 8.290 -0.039 0.040 0.365 110 V N -0.298 119.591 119.914 -0.042 0.000 2.626 110 V HA -0.367 3.718 4.120 -0.058 0.000 0.252 110 V C 0.147 176.217 176.094 -0.039 0.000 1.067 110 V CA 2.940 65.213 62.300 -0.045 0.000 1.081 110 V CB 0.323 32.124 31.823 -0.037 0.000 0.686 110 V HN -0.455 7.713 8.190 -0.036 0.000 0.468 111 L N -5.167 116.036 121.223 -0.033 0.000 2.966 111 L HA -0.010 4.310 4.340 -0.033 0.000 0.262 111 L C -0.978 175.874 176.870 -0.031 0.000 1.068 111 L CA -0.130 54.692 54.840 -0.031 0.000 1.004 111 L CB 1.368 43.412 42.059 -0.026 0.000 1.629 111 L HN -0.653 7.534 8.230 -0.031 0.025 0.542 112 D N -3.127 117.256 120.400 -0.027 0.000 2.701 112 D HA -0.305 4.322 4.640 -0.021 0.000 0.235 112 D C -0.618 175.667 176.300 -0.025 0.000 1.155 112 D CA 1.291 55.277 54.000 -0.024 0.000 0.649 112 D CB -0.644 40.143 40.800 -0.022 0.000 1.050 112 D HN -0.052 8.302 8.370 -0.027 0.000 0.425 113 E N -3.740 116.444 120.200 -0.027 0.000 2.511 113 E HA -0.078 4.253 4.350 -0.032 0.000 0.209 113 E C -0.211 176.375 176.600 -0.024 0.000 0.986 113 E CA 0.838 57.220 56.400 -0.030 0.000 0.974 113 E CB 0.144 29.822 29.700 -0.037 0.000 1.030 113 E HN -0.265 8.072 8.360 -0.025 0.007 0.490 114 Q N -1.997 117.791 119.800 -0.020 0.000 2.319 114 Q HA 0.050 4.380 4.340 -0.017 0.000 0.209 114 Q C 0.385 176.377 176.000 -0.014 0.000 0.884 114 Q CA 0.144 55.937 55.803 -0.016 0.000 0.938 114 Q CB 0.230 28.959 28.738 -0.015 0.000 1.098 114 Q HN -0.046 8.155 8.270 -0.020 0.056 0.517 115 K N -0.344 120.048 120.400 -0.014 0.000 2.633 115 K HA -0.075 4.238 4.320 -0.011 0.000 0.283 115 K C 0.597 177.191 176.600 -0.010 0.000 1.081 115 K CA 0.082 56.362 56.287 -0.011 0.000 0.923 115 K CB 0.276 32.769 32.500 -0.011 0.000 1.110 115 K HN -0.282 7.906 8.250 -0.016 0.052 0.480 116 G N -0.513 108.283 108.800 -0.007 0.000 5.414 116 G HA2 0.084 4.040 3.960 -0.007 0.000 0.202 116 G HA3 0.084 4.041 3.960 -0.006 0.000 0.202 116 G C -1.362 173.536 174.900 -0.004 0.000 0.727 116 G CA -0.100 44.997 45.100 -0.006 0.000 0.670 116 G HN 0.183 8.469 8.290 -0.007 0.000 0.442 117 K N -0.792 119.606 120.400 -0.002 0.000 4.085 117 K HA 0.272 4.592 4.320 0.000 0.000 0.195 117 K C -0.985 175.617 176.600 0.003 0.000 1.134 117 K CA -0.137 56.151 56.287 0.001 0.000 1.809 117 K CB 0.663 33.165 32.500 0.003 0.000 2.561 117 K HN -0.216 8.032 8.250 -0.003 0.000 0.604 118 D N -0.488 119.917 120.400 0.008 0.000 2.414 118 D HA 0.242 4.887 4.640 0.008 0.000 0.241 118 D C -1.134 175.180 176.300 0.023 0.000 1.008 118 D CA -0.979 53.028 54.000 0.012 0.000 1.001 118 D CB 2.227 43.034 40.800 0.011 0.000 1.277 118 D HN -0.034 8.342 8.370 0.010 0.000 0.538 119 K N -0.712 119.707 120.400 0.031 0.000 2.606 119 K HA -0.194 4.360 4.320 0.038 -0.211 0.279 119 K C -0.253 176.399 176.600 0.086 0.000 0.961 119 K CA 1.816 58.138 56.287 0.059 0.000 1.002 119 K CB 0.229 32.779 32.500 0.085 0.000 0.871 119 K HN 0.327 8.590 8.250 0.022 0.000 0.508 120 Q N -2.985 116.857 119.800 0.070 0.000 2.482 120 Q HA 0.378 4.874 4.340 0.093 -0.100 0.286 120 Q C -2.678 173.280 176.000 -0.071 0.000 1.007 120 Q CA -1.467 54.358 55.803 0.037 0.000 0.801 120 Q CB 4.262 33.004 28.738 0.006 0.000 1.455 120 Q HN 0.148 8.445 8.270 0.044 0.000 0.398 121 L N 2.704 123.835 121.223 -0.152 0.000 2.345 121 L HA 0.499 4.786 4.340 -0.307 -0.132 0.274 121 L C -1.458 175.327 176.870 -0.142 0.000 0.999 121 L CA -0.945 53.721 54.840 -0.290 0.000 0.849 121 L CB 2.651 44.357 42.059 -0.588 0.000 1.220 121 L HN -0.059 8.120 8.230 -0.086 0.000 0.422 122 T N 9.502 123.996 114.554 -0.100 0.000 2.771 122 T HA 0.231 4.687 4.350 -0.003 -0.108 0.291 122 T C -1.439 173.264 174.700 0.006 0.000 0.954 122 T CA 0.893 62.975 62.100 -0.030 0.000 1.045 122 T CB 0.831 69.677 68.868 -0.036 0.000 0.917 122 T HN 0.378 8.544 8.240 -0.122 0.000 0.484 123 L N 7.366 128.651 121.223 0.105 0.000 2.334 123 L HA 0.264 4.682 4.340 0.129 0.000 0.275 123 L C -1.446 175.492 176.870 0.113 0.000 1.036 123 L CA -0.531 54.432 54.840 0.204 0.000 0.807 123 L CB 2.042 44.368 42.059 0.444 0.000 1.231 123 L HN 0.921 9.133 8.230 0.141 0.102 0.438 124 I N -1.035 119.453 120.570 -0.136 0.000 2.656 124 I HA 0.556 4.735 4.170 -0.253 -0.161 0.292 124 I C -1.063 174.526 176.117 -0.880 0.000 1.144 124 I CA -1.700 59.383 61.300 -0.361 0.000 1.038 124 I CB 4.434 42.281 38.000 -0.255 0.000 1.244 124 I HN -0.104 8.027 8.210 -0.132 0.000 0.420 125 T N 2.785 116.806 114.554 -0.887 0.000 2.912 125 T HA 0.573 4.168 4.350 -1.460 -0.121 0.280 125 T C -0.619 173.566 174.700 -0.859 0.000 0.989 125 T CA -2.220 59.259 62.100 -1.034 0.000 0.995 125 T CB 1.604 70.101 68.868 -0.619 0.000 1.077 125 T HN -0.083 7.822 8.240 -0.558 0.000 0.531 126 C N 2.579 121.303 119.300 -0.962 0.000 2.781 126 C HA 0.228 3.705 4.460 -1.638 0.000 0.348 126 C C -2.367 171.948 174.990 -1.125 0.000 1.051 126 C CA -0.471 57.528 59.018 -1.699 0.000 1.347 126 C CB 1.801 28.042 27.740 -2.498 0.000 1.846 126 C HN 0.045 7.818 8.230 -0.762 0.000 0.473 127 D N 4.126 124.383 120.400 -0.238 0.000 2.717 127 D HA 0.200 5.015 4.640 0.292 0.000 0.223 127 D C -2.204 174.340 176.300 0.406 0.000 1.240 127 D CA -0.661 53.437 54.000 0.164 0.000 0.801 127 D CB 2.909 43.683 40.800 -0.043 0.000 1.556 127 D HN 0.336 8.708 8.370 0.005 0.000 0.462 128 D N -3.690 116.940 120.400 0.384 0.000 2.760 128 D HA -0.399 4.382 4.640 0.234 0.000 0.244 128 D C -1.209 175.232 176.300 0.236 0.000 1.123 128 D CA 0.757 54.913 54.000 0.261 0.000 0.719 128 D CB -1.512 39.386 40.800 0.163 0.000 1.045 128 D HN 0.344 8.948 8.370 0.391 0.000 0.426 129 Y N 0.659 120.991 120.300 0.053 0.000 2.677 129 Y HA -0.411 3.922 4.550 -0.362 0.000 0.335 129 Y C -0.876 174.905 175.900 -0.198 0.000 1.162 129 Y CA 1.197 59.083 58.100 -0.356 0.000 1.483 129 Y CB 0.265 38.196 38.460 -0.882 0.000 1.209 129 Y HN -0.405 8.101 8.280 0.377 0.000 0.528 130 N N 7.422 125.818 118.700 -0.506 0.000 2.488 130 N HA -0.028 4.660 4.740 -0.086 0.000 0.274 130 N C -0.112 175.243 175.510 -0.258 0.000 1.111 130 N CA -0.505 52.388 53.050 -0.263 0.000 0.974 130 N CB 1.239 39.591 38.487 -0.225 0.000 1.089 130 N HN -0.195 7.837 8.380 -0.704 -0.075 0.465 131 E N 1.434 121.630 120.200 -0.006 0.000 2.476 131 E HA -0.061 4.414 4.350 0.208 0.000 0.191 131 E C -0.054 176.546 176.600 -0.002 0.000 1.064 131 E CA 1.480 57.927 56.400 0.077 0.000 0.866 131 E CB -0.353 29.397 29.700 0.084 0.000 0.952 131 E HN 0.562 8.930 8.360 0.012 0.000 0.492 132 K N -0.336 120.032 120.400 -0.052 0.000 1.980 132 K HA -0.192 4.112 4.320 -0.026 0.000 0.208 132 K C 1.023 177.590 176.600 -0.054 0.000 1.043 132 K CA 2.077 58.337 56.287 -0.046 0.000 0.938 132 K CB -0.608 31.860 32.500 -0.053 0.000 0.724 132 K HN 0.013 8.123 8.250 -0.084 0.089 0.438 133 T N -7.486 107.011 114.554 -0.094 0.000 3.069 133 T HA 0.185 4.503 4.350 -0.053 0.000 0.252 133 T C 0.714 175.356 174.700 -0.097 0.000 1.053 133 T CA -0.627 61.422 62.100 -0.085 0.000 0.964 133 T CB 0.676 69.488 68.868 -0.094 0.000 1.005 133 T HN -0.593 7.567 8.240 -0.132 0.000 0.532 134 G N 2.322 111.045 108.800 -0.129 0.000 2.298 134 G HA2 -0.401 3.698 3.960 0.135 0.000 0.287 134 G HA3 -0.401 3.594 3.960 0.058 0.000 0.287 134 G C -1.317 173.434 174.900 -0.248 0.000 1.075 134 G CA 0.469 45.546 45.100 -0.038 0.000 0.960 134 G HN -0.365 7.777 8.290 -0.146 0.060 0.502 135 V N -5.117 114.347 119.914 -0.750 0.000 3.206 135 V HA 0.253 4.115 4.120 -0.430 0.000 0.305 135 V C -1.673 173.827 176.094 -0.989 0.000 1.257 135 V CA -3.072 58.843 62.300 -0.642 0.000 1.057 135 V CB 4.701 36.372 31.823 -0.254 0.000 1.075 135 V HN -0.407 7.547 8.190 -0.854 -0.277 0.443 136 W N 0.876 121.936 121.300 -0.400 0.000 2.529 136 W HA -0.123 4.340 4.660 -0.329 0.000 0.319 136 W C -0.222 176.158 176.519 -0.232 0.000 1.362 136 W CA 0.812 57.990 57.345 -0.279 0.000 1.348 136 W CB -0.166 29.218 29.460 -0.127 0.000 1.403 136 W HN 0.080 8.229 8.180 -0.052 0.000 0.519 137 E N 4.502 124.680 120.200 -0.037 0.000 2.028 137 E HA -0.430 3.868 4.350 -0.087 0.000 0.217 137 E C 0.839 177.451 176.600 0.019 0.000 1.039 137 E CA 2.704 59.087 56.400 -0.030 0.000 0.882 137 E CB 0.395 30.094 29.700 -0.002 0.000 0.794 137 E HN -0.256 8.101 8.360 -0.109 -0.063 0.488 138 K N -0.754 119.676 120.400 0.051 0.000 2.154 138 K HA 0.003 4.324 4.320 0.002 0.000 0.264 138 K C -1.293 175.308 176.600 0.003 0.000 1.008 138 K CA 0.240 56.539 56.287 0.019 0.000 0.937 138 K CB 0.672 33.185 32.500 0.021 0.000 1.002 138 K HN -0.298 8.002 8.250 0.082 0.000 0.469 139 R N 0.656 121.132 120.500 -0.040 0.000 2.928 139 R HA 0.222 4.481 4.340 -0.134 0.000 0.248 139 R C -1.013 175.209 176.300 -0.129 0.000 1.796 139 R CA -0.950 55.095 56.100 -0.091 0.000 1.477 139 R CB 0.195 30.459 30.300 -0.059 0.000 1.484 139 R HN 0.138 8.384 8.270 -0.040 0.000 0.623 140 K N 1.927 122.250 120.400 -0.128 0.000 2.237 140 K HA -0.033 4.141 4.320 -0.244 0.000 0.270 140 K C -1.164 175.231 176.600 -0.342 0.000 1.015 140 K CA -0.176 55.986 56.287 -0.209 0.000 0.949 140 K CB 1.042 33.529 32.500 -0.020 0.000 0.976 140 K HN -0.316 7.874 8.250 -0.101 0.000 0.472 141 I N -5.346 114.814 120.570 -0.685 0.000 2.769 141 I HA 0.761 5.025 4.170 -0.147 -0.182 0.298 141 I C -2.023 173.548 176.117 -0.909 0.000 1.128 141 I CA -2.653 58.342 61.300 -0.509 0.000 1.031 141 I CB 3.978 41.831 38.000 -0.244 0.000 1.235 141 I HN -0.230 7.536 8.210 -0.740 0.000 0.423 142 F N -1.209 118.762 119.950 0.034 0.000 2.591 142 F HA 0.439 4.979 4.527 0.022 0.000 0.309 142 F C -2.144 173.660 175.800 0.006 0.000 1.098 142 F CA -1.487 56.535 58.000 0.036 0.000 0.937 142 F CB 3.512 42.557 39.000 0.074 0.000 1.250 142 F HN -0.279 8.234 8.300 0.355 0.000 0.447 143 V N -0.172 119.833 119.914 0.152 0.000 2.925 143 V HA 1.106 5.492 4.120 0.054 -0.233 0.311 143 V C -2.310 173.816 176.094 0.052 0.000 1.104 143 V CA -3.451 58.889 62.300 0.067 0.000 0.954 143 V CB 3.986 35.823 31.823 0.023 0.000 1.022 143 V HN -0.184 8.090 8.190 0.140 0.000 0.427 144 A N 4.841 127.674 122.820 0.021 0.000 2.475 144 A HA 0.630 4.978 4.320 0.048 0.000 0.281 144 A C -2.139 175.483 177.584 0.063 0.000 1.263 144 A CA -1.667 50.395 52.037 0.041 0.000 0.776 144 A CB 3.403 22.426 19.000 0.038 0.000 1.347 144 A HN 0.007 8.150 8.150 -0.011 0.000 0.443 145 T N -0.519 114.097 114.554 0.103 0.000 2.923 145 T HA 0.314 4.875 4.350 0.132 -0.131 0.311 145 T C -1.090 173.684 174.700 0.124 0.000 1.183 145 T CA -1.589 60.578 62.100 0.112 0.000 1.020 145 T CB 2.002 70.903 68.868 0.055 0.000 1.165 145 T HN -0.189 8.111 8.240 0.100 0.000 0.482 146 E N 7.378 127.640 120.200 0.103 0.000 2.481 146 E HA -0.273 3.997 4.350 -0.133 0.000 0.263 146 E C -0.675 175.904 176.600 -0.035 0.000 0.992 146 E CA 1.226 57.608 56.400 -0.031 0.000 0.938 146 E CB 0.520 30.186 29.700 -0.058 0.000 0.933 146 E HN -0.169 8.263 8.360 0.119 0.000 0.453 147 V N 5.485 125.354 119.914 -0.075 0.000 4.175 147 V HA 0.033 4.139 4.120 -0.024 0.000 0.272 147 V C 0.436 176.504 176.094 -0.043 0.000 1.171 147 V CA -0.481 61.791 62.300 -0.046 0.000 0.803 147 V CB 0.698 32.489 31.823 -0.053 0.000 1.223 147 V HN 0.291 8.400 8.190 -0.136 0.000 0.413 148 K N 0.000 120.380 120.400 -0.033 0.000 2.780 148 K HA 0.000 4.305 4.320 -0.025 0.000 0.191 148 K CA 0.000 56.271 56.287 -0.026 0.000 0.838 148 K CB 0.000 32.491 32.500 -0.016 0.000 1.064 148 K HN 0.000 8.233 8.250 -0.029 0.000 0.543