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 2dkq_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMST AADLLRQGAA CSVLYLTSVE TESLTGPQAV ARASSAALSC DATA SEQUENCE SPRPTPAVVH FKVSAQGITL TDNQRKLFFR RHYPVNSITF SSTDPQDRRW DATA SEQUENCE TNPDGTTSKI FGFVAKKPGS PWENVCHLFA ELDPDQPAGA IVTFITKVLL DATA SEQUENCE GQRKSGPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 1 G C 0.000 174.906 174.900 0.010 0.000 0.946 1 G CA 0.000 45.105 45.100 0.009 0.000 0.502 2 S N 1.353 117.059 115.700 0.010 0.000 2.653 2 S HA 0.472 4.948 4.470 0.010 0.000 0.268 2 S C -0.275 174.331 174.600 0.009 0.000 1.153 2 S CA -0.608 57.598 58.200 0.011 0.000 1.036 2 S CB 1.722 64.930 63.200 0.014 0.000 1.103 2 S HN 0.571 8.887 8.310 0.010 0.000 0.466 3 S N 2.789 118.493 115.700 0.008 0.000 2.681 3 S HA 0.902 5.376 4.470 0.006 0.000 0.270 3 S C -0.340 174.264 174.600 0.006 0.000 1.209 3 S CA -0.612 57.592 58.200 0.006 0.000 0.988 3 S CB 1.468 64.671 63.200 0.005 0.000 1.006 3 S HN 0.723 9.038 8.310 0.008 0.000 0.558 4 G N -0.279 108.524 108.800 0.004 0.000 2.627 4 G HA2 -0.154 3.808 3.960 0.003 0.000 0.680 4 G HA3 -0.154 3.809 3.960 0.003 0.000 0.680 4 G C -1.753 173.148 174.900 0.002 0.000 1.341 4 G CA -0.757 44.344 45.100 0.003 0.000 0.835 4 G HN 0.031 8.324 8.290 0.004 0.000 0.643 5 S N 1.138 116.838 115.700 0.000 0.000 2.530 5 S HA 0.309 4.779 4.470 -0.001 0.000 0.322 5 S C 0.018 174.617 174.600 -0.003 0.000 1.085 5 S CA -0.569 57.630 58.200 -0.001 0.000 1.096 5 S CB 1.761 64.960 63.200 -0.001 0.000 0.988 5 S HN -0.081 8.230 8.310 0.000 0.000 0.466 6 S N 4.564 120.261 115.700 -0.005 0.000 2.560 6 S HA -0.041 4.424 4.470 -0.009 0.000 0.276 6 S C 0.836 175.432 174.600 -0.007 0.000 1.350 6 S CA 0.944 59.140 58.200 -0.008 0.000 1.024 6 S CB 0.751 63.944 63.200 -0.012 0.000 0.864 6 S HN 0.307 8.614 8.310 -0.005 0.000 0.536 7 G N 3.139 111.934 108.800 -0.009 0.000 4.084 7 G HA2 0.179 4.136 3.960 -0.005 0.000 0.293 7 G HA3 0.179 4.135 3.960 -0.006 0.000 0.293 7 G C -0.541 174.354 174.900 -0.008 0.000 1.303 7 G CA -0.656 44.440 45.100 -0.007 0.000 1.289 7 G HN 0.429 8.712 8.290 -0.011 0.000 0.609 8 M N 1.414 121.008 119.600 -0.010 0.000 3.447 8 M HA -0.158 4.314 4.480 -0.013 0.000 0.217 8 M C -0.422 175.874 176.300 -0.007 0.000 1.597 8 M CA -0.445 54.849 55.300 -0.011 0.000 1.695 8 M CB -2.670 29.922 32.600 -0.013 0.000 1.196 8 M HN -0.127 8.077 8.290 -0.010 0.079 0.538 9 S N 4.174 119.871 115.700 -0.005 0.000 2.329 9 S HA -0.127 4.341 4.470 -0.003 0.000 0.215 9 S C 0.463 175.062 174.600 -0.002 0.000 1.031 9 S CA 1.657 59.855 58.200 -0.003 0.000 0.985 9 S CB 0.520 63.719 63.200 -0.001 0.000 0.917 9 S HN 0.454 8.720 8.310 -0.006 0.041 0.441 10 T N -2.082 112.471 114.554 -0.001 0.000 3.105 10 T HA 0.268 4.617 4.350 -0.001 0.000 0.321 10 T C -0.891 173.810 174.700 0.002 0.000 1.135 10 T CA -0.620 61.480 62.100 0.000 0.000 1.053 10 T CB 2.402 71.272 68.868 0.003 0.000 1.133 10 T HN -0.626 7.613 8.240 -0.001 0.000 0.463 11 A N 4.629 127.449 122.820 -0.000 0.000 2.095 11 A HA -0.064 4.255 4.320 -0.001 0.000 0.212 11 A C 0.561 178.153 177.584 0.013 0.000 1.162 11 A CA 0.932 52.969 52.037 0.000 0.000 0.753 11 A CB -0.151 18.842 19.000 -0.011 0.000 0.840 11 A HN 0.539 8.688 8.150 -0.002 0.000 0.468 12 A N 0.394 123.221 122.820 0.012 0.000 1.869 12 A HA -0.409 3.921 4.320 0.017 0.000 0.218 12 A C 0.887 178.487 177.584 0.027 0.000 1.203 12 A CA 3.370 55.417 52.037 0.017 0.000 0.638 12 A CB -0.990 18.016 19.000 0.011 0.000 0.831 12 A HN 0.273 8.427 8.150 0.007 0.000 0.450 13 D N -2.516 117.898 120.400 0.024 0.000 2.133 13 D HA -0.275 4.379 4.640 0.023 0.000 0.195 13 D C 2.299 178.630 176.300 0.052 0.000 0.997 13 D CA 3.276 57.293 54.000 0.029 0.000 0.840 13 D CB -0.607 40.206 40.800 0.022 0.000 0.947 13 D HN 0.246 8.627 8.370 0.018 0.000 0.452 14 L N -1.036 120.227 121.223 0.067 0.000 1.976 14 L HA -0.323 4.109 4.340 0.154 0.000 0.209 14 L C 2.470 179.458 176.870 0.196 0.000 1.071 14 L CA 2.554 57.473 54.840 0.132 0.000 0.746 14 L CB 0.110 42.220 42.059 0.086 0.000 0.890 14 L HN -0.561 7.603 8.230 0.046 0.094 0.432 15 L N -2.461 118.839 121.223 0.128 0.000 2.021 15 L HA -0.457 4.004 4.340 0.203 0.000 0.215 15 L C 1.497 178.436 176.870 0.115 0.000 1.074 15 L CA 2.747 57.669 54.840 0.136 0.000 0.760 15 L CB -0.380 41.718 42.059 0.066 0.000 0.889 15 L HN 0.044 8.320 8.230 0.078 0.000 0.433 16 R N -5.130 115.409 120.500 0.065 0.000 2.178 16 R HA -0.367 3.986 4.340 0.022 0.000 0.257 16 R C 0.977 177.280 176.300 0.005 0.000 1.163 16 R CA 2.075 58.192 56.100 0.029 0.000 0.981 16 R CB 0.031 30.341 30.300 0.017 0.000 0.878 16 R HN -0.588 7.716 8.270 0.059 0.001 0.454 17 Q N -1.690 118.112 119.800 0.004 0.000 2.256 17 Q HA 0.066 4.330 4.340 -0.127 0.000 0.254 17 Q C -0.800 175.031 176.000 -0.282 0.000 0.916 17 Q CA -0.694 55.031 55.803 -0.130 0.000 0.932 17 Q CB 1.021 29.663 28.738 -0.159 0.000 1.207 17 Q HN -0.449 7.729 8.270 0.062 0.129 0.426 18 G N -0.636 107.962 108.800 -0.336 0.000 2.682 18 G HA2 0.211 3.812 3.960 -0.599 0.000 0.300 18 G HA3 0.211 4.108 3.960 -0.105 0.000 0.300 18 G C -2.603 172.089 174.900 -0.347 0.000 1.391 18 G CA -0.493 44.395 45.100 -0.354 0.000 0.990 18 G HN 0.117 8.259 8.290 -0.247 0.000 0.501 19 A N 1.695 124.321 122.820 -0.323 0.000 2.319 19 A HA 0.422 4.648 4.320 -0.156 0.000 0.310 19 A C -2.240 175.340 177.584 -0.006 0.000 1.152 19 A CA -0.514 51.424 52.037 -0.165 0.000 0.783 19 A CB 1.617 20.498 19.000 -0.199 0.000 1.184 19 A HN 0.459 8.432 8.150 -0.296 0.000 0.474 20 A N 3.380 126.197 122.820 -0.005 0.000 2.402 20 A HA 0.967 5.460 4.320 0.007 -0.170 0.291 20 A C -1.021 176.554 177.584 -0.014 0.000 1.051 20 A CA -0.282 51.759 52.037 0.007 0.000 0.716 20 A CB 1.641 20.682 19.000 0.068 0.000 1.223 20 A HN 0.239 8.373 8.150 -0.027 0.000 0.425 21 C N 1.071 120.317 119.300 -0.090 0.000 3.253 21 C HA 0.120 4.596 4.460 0.026 0.000 0.362 21 C C -1.432 173.530 174.990 -0.047 0.000 1.487 21 C CA -0.489 58.510 59.018 -0.033 0.000 1.179 21 C CB 3.885 31.632 27.740 0.011 0.000 1.660 21 C HN 0.392 8.547 8.230 -0.124 0.000 0.438 22 S N 0.424 116.166 115.700 0.069 0.000 2.565 22 S HA 0.667 5.392 4.470 0.154 -0.163 0.274 22 S C -0.748 173.951 174.600 0.165 0.000 1.309 22 S CA 0.686 58.969 58.200 0.138 0.000 1.043 22 S CB 0.665 63.957 63.200 0.153 0.000 0.939 22 S HN 0.428 8.787 8.310 0.082 0.000 0.504 23 V N -4.005 116.062 119.914 0.255 0.000 3.164 23 V HA 0.390 4.658 4.120 0.248 0.000 0.313 23 V C -2.175 174.104 176.094 0.309 0.000 1.188 23 V CA -2.927 59.562 62.300 0.315 0.000 1.058 23 V CB 2.952 35.045 31.823 0.451 0.000 1.110 23 V HN 0.514 8.771 8.190 0.294 0.109 0.453 24 L N 0.044 121.443 121.223 0.292 0.000 2.276 24 L HA 0.433 4.860 4.340 0.146 0.000 0.286 24 L C -1.937 174.899 176.870 -0.058 0.000 1.024 24 L CA -1.932 52.992 54.840 0.140 0.000 0.826 24 L CB 0.950 43.078 42.059 0.116 0.000 1.211 24 L HN -0.227 8.220 8.230 0.361 0.000 0.422 25 Y N 8.717 128.853 120.300 -0.274 0.000 2.584 25 Y HA -0.002 3.727 4.550 -1.369 0.000 0.351 25 Y C -1.691 173.887 175.900 -0.537 0.000 1.030 25 Y CA -0.273 57.435 58.100 -0.654 0.000 1.332 25 Y CB -0.616 37.624 38.460 -0.367 0.000 1.148 25 Y HN 0.738 9.086 8.280 0.114 0.000 0.528 26 L N 6.664 127.241 121.223 -1.076 0.000 2.051 26 L HA 0.037 3.752 4.340 -1.042 0.000 0.202 26 L C 0.022 176.189 176.870 -1.171 0.000 1.097 26 L CA 1.759 55.957 54.840 -1.069 0.000 0.762 26 L CB 0.809 42.323 42.059 -0.909 0.000 0.913 26 L HN -0.164 7.439 8.230 -1.044 0.000 0.447 27 T N -5.905 108.049 114.554 -1.000 0.000 2.831 27 T HA 0.093 3.901 4.350 -0.902 0.000 0.333 27 T C -2.354 172.161 174.700 -0.308 0.000 1.684 27 T CA -0.373 61.315 62.100 -0.687 0.000 1.049 27 T CB 1.247 69.857 68.868 -0.430 0.000 1.518 27 T HN -0.686 7.061 8.240 -0.823 0.000 0.491 28 S N 5.424 121.072 115.700 -0.086 0.000 2.473 28 S HA 0.563 5.085 4.470 -0.077 -0.098 0.307 28 S C -0.976 173.578 174.600 -0.078 0.000 1.094 28 S CA -1.166 57.020 58.200 -0.023 0.000 1.070 28 S CB 1.910 65.200 63.200 0.151 0.000 1.019 28 S HN 0.230 8.514 8.310 -0.045 0.000 0.480 29 V N 4.396 124.230 119.914 -0.133 0.000 2.680 29 V HA 0.246 4.313 4.120 -0.088 0.000 0.309 29 V C -1.074 174.934 176.094 -0.145 0.000 1.052 29 V CA -1.913 60.316 62.300 -0.119 0.000 0.908 29 V CB 3.797 35.553 31.823 -0.111 0.000 1.001 29 V HN 0.196 8.281 8.190 -0.175 0.000 0.431 30 E N 5.181 125.316 120.200 -0.109 0.000 2.324 30 E HA -0.069 4.276 4.350 -0.146 -0.082 0.271 30 E C -0.053 176.483 176.600 -0.107 0.000 1.028 30 E CA 0.689 57.022 56.400 -0.112 0.000 0.890 30 E CB 0.119 29.776 29.700 -0.072 0.000 1.004 30 E HN 0.555 8.866 8.360 -0.082 0.000 0.431 31 T N 3.152 117.630 114.554 -0.127 0.000 3.269 31 T HA 0.266 4.560 4.350 -0.093 0.000 0.269 31 T C 0.586 175.239 174.700 -0.078 0.000 0.993 31 T CA -0.700 61.334 62.100 -0.109 0.000 0.909 31 T CB -0.164 68.620 68.868 -0.140 0.000 1.115 31 T HN 0.581 8.606 8.240 -0.156 0.121 0.543 32 E N 0.137 120.304 120.200 -0.055 0.000 2.200 32 E HA -0.423 3.996 4.350 -0.016 -0.079 0.211 32 E C 0.744 177.340 176.600 -0.007 0.000 1.048 32 E CA 2.610 59.001 56.400 -0.015 0.000 0.851 32 E CB -1.035 28.675 29.700 0.017 0.000 0.747 32 E HN 0.253 8.498 8.360 -0.059 0.079 0.462 33 S N -3.231 112.456 115.700 -0.021 0.000 2.499 33 S HA -0.102 4.363 4.470 -0.008 0.000 0.225 33 S C -0.439 174.137 174.600 -0.039 0.000 1.050 33 S CA 0.878 59.066 58.200 -0.020 0.000 0.928 33 S CB 0.488 63.678 63.200 -0.017 0.000 0.803 33 S HN -0.046 8.236 8.310 -0.029 0.011 0.506 34 L N 1.507 122.696 121.223 -0.058 0.000 2.452 34 L HA 0.206 4.502 4.340 -0.073 0.000 0.267 34 L C -0.488 176.323 176.870 -0.098 0.000 1.188 34 L CA 0.807 55.599 54.840 -0.080 0.000 0.821 34 L CB 0.873 42.877 42.059 -0.092 0.000 1.102 34 L HN -0.586 7.539 8.230 -0.058 0.070 0.470 35 T N -2.901 111.580 114.554 -0.122 0.000 2.722 35 T HA 0.052 4.307 4.350 -0.159 0.000 0.314 35 T C -0.888 173.675 174.700 -0.228 0.000 1.675 35 T CA -0.820 61.192 62.100 -0.147 0.000 1.003 35 T CB 0.985 69.800 68.868 -0.089 0.000 1.602 35 T HN -0.156 8.010 8.240 -0.123 0.000 0.496 36 G N 1.981 110.591 108.800 -0.317 0.000 2.598 36 G HA2 -0.273 3.345 3.960 -0.570 0.000 0.244 36 G HA3 -0.273 3.487 3.960 -0.334 0.000 0.244 36 G C -1.915 172.343 174.900 -1.070 0.000 1.302 36 G CA 0.190 44.948 45.100 -0.569 0.000 0.903 36 G HN 0.121 8.273 8.290 -0.230 0.000 0.575 37 P HA -0.109 3.773 4.420 -0.898 0.000 0.239 37 P C -0.509 176.614 177.300 -0.295 0.000 1.184 37 P CA 1.018 63.742 63.100 -0.627 0.000 0.760 37 P CB -0.047 31.585 31.700 -0.113 0.000 0.884 38 Q N -1.339 118.299 119.800 -0.270 0.000 2.134 38 Q HA -0.116 4.157 4.340 -0.112 0.000 0.195 38 Q C 1.378 177.285 176.000 -0.156 0.000 0.958 38 Q CA 2.145 57.853 55.803 -0.157 0.000 0.840 38 Q CB -0.099 28.566 28.738 -0.121 0.000 0.918 38 Q HN -0.580 7.406 8.270 -0.326 0.088 0.467 39 A N 0.070 122.772 122.820 -0.198 0.000 1.903 39 A HA -0.327 3.911 4.320 -0.137 0.000 0.219 39 A C 2.262 179.757 177.584 -0.149 0.000 1.191 39 A CA 2.971 54.906 52.037 -0.171 0.000 0.638 39 A CB -0.822 18.060 19.000 -0.196 0.000 0.823 39 A HN -0.705 7.197 8.150 -0.241 0.103 0.451 40 V N -2.771 117.050 119.914 -0.155 0.000 2.490 40 V HA -0.502 3.568 4.120 -0.083 0.000 0.250 40 V C 1.266 177.329 176.094 -0.052 0.000 1.061 40 V CA 3.520 65.772 62.300 -0.079 0.000 1.064 40 V CB -0.399 31.421 31.823 -0.005 0.000 0.670 40 V HN -0.501 7.549 8.190 -0.226 0.005 0.461 41 A N -0.346 122.439 122.820 -0.059 0.000 1.929 41 A HA -0.227 4.086 4.320 -0.012 0.000 0.216 41 A C 1.394 178.953 177.584 -0.041 0.000 1.176 41 A CA 2.818 54.834 52.037 -0.035 0.000 0.628 41 A CB -0.652 18.329 19.000 -0.033 0.000 0.816 41 A HN 0.201 8.143 8.150 -0.088 0.155 0.444 42 R N -0.353 120.111 120.500 -0.060 0.000 2.096 42 R HA -0.406 3.906 4.340 -0.045 0.000 0.229 42 R C 1.749 178.014 176.300 -0.060 0.000 1.134 42 R CA 3.271 59.336 56.100 -0.058 0.000 0.917 42 R CB -0.284 29.973 30.300 -0.071 0.000 0.832 42 R HN -0.254 7.886 8.270 -0.075 0.085 0.430 43 A N -1.704 121.068 122.820 -0.080 0.000 1.929 43 A HA -0.424 3.840 4.320 -0.093 0.000 0.221 43 A C 2.026 179.564 177.584 -0.076 0.000 1.211 43 A CA 3.129 55.111 52.037 -0.092 0.000 0.657 43 A CB -0.743 18.185 19.000 -0.119 0.000 0.827 43 A HN -0.432 7.662 8.150 -0.093 0.000 0.462 44 S N -2.606 113.061 115.700 -0.055 0.000 2.365 44 S HA -0.455 3.990 4.470 -0.042 0.000 0.225 44 S C 2.202 176.796 174.600 -0.010 0.000 1.039 44 S CA 4.180 62.363 58.200 -0.028 0.000 1.033 44 S CB -0.584 62.615 63.200 -0.001 0.000 0.887 44 S HN -0.501 7.776 8.310 -0.053 0.001 0.447 45 S N 1.328 117.020 115.700 -0.013 0.000 2.382 45 S HA -0.310 4.165 4.470 0.008 0.000 0.228 45 S C 1.552 176.147 174.600 -0.008 0.000 1.027 45 S CA 2.726 60.923 58.200 -0.005 0.000 0.991 45 S CB -0.560 62.634 63.200 -0.010 0.000 0.823 45 S HN -0.373 7.848 8.310 -0.021 0.076 0.469 46 A N -0.561 122.244 122.820 -0.025 0.000 2.119 46 A HA -0.031 4.278 4.320 -0.019 0.000 0.216 46 A C 1.626 179.192 177.584 -0.029 0.000 1.152 46 A CA 2.179 54.199 52.037 -0.029 0.000 0.708 46 A CB -0.786 18.188 19.000 -0.044 0.000 0.805 46 A HN 0.233 8.261 8.150 -0.036 0.100 0.460 47 A N -0.971 121.829 122.820 -0.033 0.000 1.970 47 A HA -0.071 4.206 4.320 -0.071 0.000 0.216 47 A C 1.239 178.856 177.584 0.055 0.000 1.170 47 A CA 2.711 54.726 52.037 -0.036 0.000 0.645 47 A CB -0.295 18.651 19.000 -0.090 0.000 0.816 47 A HN -0.130 7.818 8.150 -0.033 0.182 0.447 48 L N -6.087 115.175 121.223 0.066 0.000 2.408 48 L HA -0.002 4.420 4.340 0.136 0.000 0.215 48 L C 1.013 177.913 176.870 0.049 0.000 1.081 48 L CA 0.811 55.704 54.840 0.088 0.000 0.840 48 L CB 0.361 42.469 42.059 0.081 0.000 1.002 48 L HN -0.764 7.489 8.230 0.039 0.000 0.468 49 S N -2.198 113.519 115.700 0.027 0.000 2.348 49 S HA -0.168 4.311 4.470 0.015 0.000 0.221 49 S C 0.107 174.716 174.600 0.015 0.000 1.033 49 S CA 2.169 60.378 58.200 0.015 0.000 1.010 49 S CB 0.396 63.599 63.200 0.004 0.000 0.891 49 S HN -0.318 8.005 8.310 0.022 0.000 0.442 50 C N 3.537 122.845 119.300 0.013 0.000 2.637 50 C HA -0.085 4.380 4.460 0.008 0.000 0.418 50 C C -1.460 173.545 174.990 0.025 0.000 1.319 50 C CA 1.130 60.155 59.018 0.012 0.000 1.949 50 C CB 0.385 28.126 27.740 0.001 0.000 2.639 50 C HN -0.577 7.658 8.230 0.009 0.000 0.594 51 S N 6.454 122.167 115.700 0.021 0.000 2.627 51 S HA 0.340 4.910 4.470 0.039 -0.077 0.283 51 S C -1.960 172.653 174.600 0.021 0.000 1.127 51 S CA -1.661 56.555 58.200 0.027 0.000 0.863 51 S CB 2.283 65.495 63.200 0.021 0.000 1.121 51 S HN -0.039 8.280 8.310 0.015 0.000 0.479 52 P HA 0.228 4.664 4.420 0.026 0.000 0.272 52 P C -1.364 175.969 177.300 0.055 0.000 1.230 52 P CA -0.289 62.830 63.100 0.031 0.000 0.788 52 P CB 0.833 32.549 31.700 0.025 0.000 0.949 53 R N 0.970 121.514 120.500 0.074 0.000 2.503 53 R HA -0.238 4.209 4.340 0.179 0.000 0.271 53 R C -1.012 175.393 176.300 0.175 0.000 0.960 53 R CA -0.330 55.865 56.100 0.159 0.000 1.104 53 R CB -1.340 29.049 30.300 0.148 0.000 0.879 53 R HN 0.100 8.399 8.270 0.048 0.000 0.420 54 P HA -0.098 4.344 4.420 0.037 0.000 0.272 54 P C -0.924 176.447 177.300 0.119 0.000 1.240 54 P CA -0.272 62.868 63.100 0.066 0.000 0.791 54 P CB 0.748 32.387 31.700 -0.101 0.000 0.978 55 T N 1.716 116.296 114.554 0.044 0.000 3.016 55 T HA 0.251 4.687 4.350 0.144 0.000 0.335 55 T C -1.150 173.555 174.700 0.009 0.000 1.176 55 T CA -2.245 59.898 62.100 0.072 0.000 0.987 55 T CB 0.280 69.188 68.868 0.066 0.000 1.073 55 T HN -0.191 8.054 8.240 0.009 0.000 0.547 56 P HA 0.128 4.538 4.420 -0.265 -0.149 0.272 56 P C -1.566 175.759 177.300 0.041 0.000 1.223 56 P CA -0.668 62.364 63.100 -0.113 0.000 0.784 56 P CB 0.830 32.418 31.700 -0.187 0.000 0.923 57 A N 0.349 123.228 122.820 0.098 0.000 2.469 57 A HA 0.569 4.954 4.320 0.107 0.000 0.299 57 A C -1.405 176.269 177.584 0.149 0.000 1.098 57 A CA -1.122 50.996 52.037 0.135 0.000 0.737 57 A CB 3.145 22.236 19.000 0.151 0.000 1.312 57 A HN -0.066 8.150 8.150 0.109 0.000 0.414 58 V N -0.024 119.965 119.914 0.126 0.000 2.530 58 V HA 0.894 5.301 4.120 0.167 -0.187 0.282 58 V C -0.819 175.366 176.094 0.151 0.000 1.048 58 V CA -1.599 60.787 62.300 0.143 0.000 0.997 58 V CB 0.364 32.259 31.823 0.120 0.000 0.987 58 V HN 0.385 8.637 8.190 0.103 0.000 0.477 59 V N -0.605 119.441 119.914 0.220 0.000 3.103 59 V HA 0.506 4.726 4.120 0.167 0.000 0.311 59 V C -2.003 174.281 176.094 0.316 0.000 1.322 59 V CA -2.956 59.494 62.300 0.250 0.000 1.063 59 V CB 2.939 34.962 31.823 0.335 0.000 1.090 59 V HN 0.195 8.537 8.190 0.252 0.000 0.462 60 H N -0.181 119.024 119.070 0.225 0.000 2.479 60 H HA 0.277 4.962 4.556 0.215 0.000 0.335 60 H C -1.924 173.583 175.328 0.298 0.000 1.142 60 H CA -1.506 54.669 56.048 0.210 0.000 1.234 60 H CB 3.076 32.899 29.762 0.101 0.000 1.503 60 H HN 0.336 8.724 8.280 0.364 0.111 0.510 61 F N 5.160 124.821 119.950 -0.480 0.000 2.561 61 F HA 0.422 5.038 4.527 -0.050 -0.120 0.313 61 F C -2.739 172.861 175.800 -0.334 0.000 1.126 61 F CA -0.817 57.046 58.000 -0.229 0.000 0.918 61 F CB 4.250 43.210 39.000 -0.067 0.000 1.199 61 F HN 0.526 8.368 8.300 -0.763 0.000 0.444 62 K N 5.960 126.121 120.400 -0.398 0.000 2.482 62 K HA 0.430 4.740 4.320 -0.017 0.000 0.251 62 K C -2.160 174.322 176.600 -0.196 0.000 0.936 62 K CA -1.299 54.904 56.287 -0.140 0.000 0.791 62 K CB 4.491 37.003 32.500 0.020 0.000 1.213 62 K HN 0.097 7.887 8.250 -0.766 0.000 0.428 63 V N 7.833 127.770 119.914 0.039 0.000 2.311 63 V HA 0.292 4.369 4.120 -0.072 0.000 0.275 63 V C -1.270 174.884 176.094 0.101 0.000 1.022 63 V CA -0.644 61.707 62.300 0.086 0.000 0.830 63 V CB -0.621 31.416 31.823 0.358 0.000 1.012 63 V HN -0.184 8.081 8.190 0.125 0.000 0.452 64 S N 5.446 121.138 115.700 -0.013 0.000 2.599 64 S HA 0.370 4.860 4.470 0.034 0.000 0.287 64 S C 0.401 174.969 174.600 -0.052 0.000 1.105 64 S CA -1.578 56.617 58.200 -0.008 0.000 0.899 64 S CB 3.394 66.586 63.200 -0.014 0.000 1.100 64 S HN -0.387 7.886 8.310 -0.061 0.000 0.482 65 A N 2.443 125.234 122.820 -0.049 0.000 2.076 65 A HA -0.160 4.102 4.320 -0.096 0.000 0.220 65 A C 1.106 178.674 177.584 -0.026 0.000 1.160 65 A CA 2.668 54.670 52.037 -0.058 0.000 0.653 65 A CB -0.121 18.853 19.000 -0.043 0.000 0.801 65 A HN 0.502 8.636 8.150 -0.027 0.000 0.455 66 Q N -1.824 117.975 119.800 -0.001 0.000 2.482 66 Q HA -0.203 4.158 4.340 0.035 0.000 0.209 66 Q C 0.149 176.228 176.000 0.131 0.000 0.961 66 Q CA 0.908 56.739 55.803 0.047 0.000 0.945 66 Q CB 0.330 29.076 28.738 0.013 0.000 1.012 66 Q HN 0.006 8.218 8.270 -0.012 0.051 0.515 67 G N -2.088 106.752 108.800 0.066 0.000 2.390 67 G HA2 -0.239 3.699 3.960 -0.038 0.000 0.202 67 G HA3 -0.239 3.928 3.960 0.027 -0.191 0.202 67 G C -2.674 172.207 174.900 -0.031 0.000 1.210 67 G CA -0.534 44.578 45.100 0.021 0.000 1.271 67 G HN -0.145 7.942 8.290 0.008 0.207 0.543 68 I N 1.948 122.471 120.570 -0.078 0.000 2.512 68 I HA 0.500 4.659 4.170 -0.264 -0.148 0.287 68 I C -1.509 174.563 176.117 -0.074 0.000 1.069 68 I CA -0.998 60.171 61.300 -0.218 0.000 1.056 68 I CB 3.781 41.519 38.000 -0.437 0.000 1.229 68 I HN -0.253 7.855 8.210 -0.171 0.000 0.429 69 T N 9.057 123.565 114.554 -0.075 0.000 2.855 69 T HA 0.520 4.909 4.350 0.065 0.000 0.281 69 T C -1.686 172.917 174.700 -0.160 0.000 1.007 69 T CA -0.123 61.963 62.100 -0.022 0.000 1.009 69 T CB 1.576 70.399 68.868 -0.075 0.000 0.983 69 T HN -0.105 8.007 8.240 -0.214 0.000 0.455 70 L N 4.191 125.361 121.223 -0.088 0.000 2.388 70 L HA 0.606 5.183 4.340 0.113 -0.169 0.264 70 L C -1.151 175.808 176.870 0.149 0.000 0.998 70 L CA -1.375 53.505 54.840 0.067 0.000 0.817 70 L CB 3.473 45.596 42.059 0.107 0.000 1.338 70 L HN 0.392 8.551 8.230 -0.118 0.000 0.414 71 T N 2.413 117.104 114.554 0.228 0.000 3.032 71 T HA 0.445 4.825 4.350 0.051 0.000 0.312 71 T C -1.636 173.109 174.700 0.075 0.000 1.078 71 T CA -0.332 61.812 62.100 0.074 0.000 1.028 71 T CB 2.878 71.677 68.868 -0.115 0.000 1.091 71 T HN -0.113 8.323 8.240 0.328 0.000 0.457 72 D N 4.331 124.667 120.400 -0.106 0.000 2.449 72 D HA 0.268 4.903 4.640 -0.007 0.000 0.250 72 D C -1.192 175.075 176.300 -0.056 0.000 1.050 72 D CA -2.240 51.679 54.000 -0.136 0.000 1.024 72 D CB 1.993 42.521 40.800 -0.453 0.000 1.218 72 D HN -0.032 8.212 8.370 -0.210 0.000 0.566 73 N N -3.083 115.606 118.700 -0.019 0.000 2.194 73 N HA 0.255 5.040 4.740 0.075 0.000 0.231 73 N C -0.432 175.083 175.510 0.007 0.000 1.247 73 N CA 0.107 53.174 53.050 0.028 0.000 0.884 73 N CB 1.320 39.829 38.487 0.037 0.000 1.146 73 N HN 0.375 8.738 8.380 -0.028 0.000 0.516 74 Q N -1.608 118.172 119.800 -0.035 0.000 2.349 74 Q HA 0.012 4.342 4.340 -0.016 0.000 0.209 74 Q C 0.433 176.402 176.000 -0.051 0.000 0.920 74 Q CA 0.400 56.181 55.803 -0.036 0.000 0.901 74 Q CB 1.243 29.958 28.738 -0.038 0.000 1.021 74 Q HN -0.722 7.614 8.270 -0.077 -0.112 0.519 75 R N -3.573 116.879 120.500 -0.079 0.000 3.332 75 R HA -0.353 4.169 4.340 -0.062 -0.220 0.263 75 R C -0.547 175.715 176.300 -0.063 0.000 1.053 75 R CA 1.069 57.126 56.100 -0.072 0.000 0.705 75 R CB -2.660 27.584 30.300 -0.094 0.000 1.166 75 R HN -0.202 8.267 8.270 -0.118 -0.269 0.427 76 K N -2.178 118.179 120.400 -0.072 0.000 2.290 76 K HA 0.025 4.340 4.320 -0.008 0.000 0.225 76 K C 1.108 177.723 176.600 0.026 0.000 1.060 76 K CA 1.165 57.442 56.287 -0.016 0.000 0.903 76 K CB 0.223 32.724 32.500 0.001 0.000 1.158 76 K HN -0.227 7.942 8.250 -0.135 0.000 0.460 77 L N -2.376 118.877 121.223 0.051 0.000 2.270 77 L HA 0.006 4.433 4.340 0.145 0.000 0.210 77 L C -0.207 176.841 176.870 0.297 0.000 1.104 77 L CA 1.004 55.951 54.840 0.179 0.000 0.804 77 L CB 0.622 42.843 42.059 0.271 0.000 0.937 77 L HN 0.005 8.234 8.230 -0.002 0.000 0.450 78 F N -8.273 111.692 119.950 0.024 0.000 2.858 78 F HA 0.121 4.688 4.527 0.067 0.000 0.319 78 F C -2.141 173.742 175.800 0.139 0.000 1.166 78 F CA -1.298 56.733 58.000 0.052 0.000 0.899 78 F CB 0.780 39.777 39.000 -0.005 0.000 1.332 78 F HN -1.025 7.177 8.300 -0.164 0.000 0.461 79 F N 1.443 121.413 119.950 0.034 0.000 2.482 79 F HA 0.240 4.672 4.527 -0.231 -0.043 0.278 79 F C -1.595 174.231 175.800 0.043 0.000 0.969 79 F CA -0.252 57.703 58.000 -0.076 0.000 1.223 79 F CB 2.734 41.726 39.000 -0.012 0.000 1.140 79 F HN 0.082 8.669 8.300 0.478 0.000 0.672 80 R N -2.226 118.282 120.500 0.014 0.000 2.508 80 R HA 0.347 4.688 4.340 0.001 0.000 0.283 80 R C -1.489 174.815 176.300 0.007 0.000 1.120 80 R CA -0.565 55.467 56.100 -0.114 0.000 0.958 80 R CB 2.346 32.346 30.300 -0.500 0.000 1.215 80 R HN -0.537 7.868 8.270 0.226 0.000 0.427 81 R N 3.866 124.339 120.500 -0.045 0.000 2.651 81 R HA 0.493 4.731 4.340 -0.169 0.000 0.278 81 R C -2.547 173.530 176.300 -0.373 0.000 1.010 81 R CA -1.066 54.890 56.100 -0.239 0.000 0.896 81 R CB 3.173 33.236 30.300 -0.395 0.000 1.211 81 R HN 0.184 8.467 8.270 0.021 0.000 0.456 82 H N 2.578 121.303 119.070 -0.576 0.000 3.012 82 H HA 0.547 4.749 4.556 -0.772 -0.109 0.367 82 H C -1.860 173.079 175.328 -0.649 0.000 1.211 82 H CA -0.867 54.804 56.048 -0.629 0.000 1.139 82 H CB 3.023 32.595 29.762 -0.316 0.000 1.838 82 H HN 0.056 8.138 8.280 -0.331 0.000 0.550 83 Y N 0.524 120.219 120.300 -1.008 0.000 2.446 83 Y HA 0.386 4.678 4.550 -0.431 0.000 0.345 83 Y C -2.015 173.378 175.900 -0.845 0.000 0.984 83 Y CA -3.336 54.358 58.100 -0.677 0.000 1.058 83 Y CB 1.264 39.562 38.460 -0.271 0.000 1.220 83 Y HN 0.388 7.891 8.280 -1.294 0.000 0.455 84 P HA 0.156 4.745 4.420 0.063 -0.132 0.272 84 P C 0.335 177.626 177.300 -0.015 0.000 1.223 84 P CA -0.759 62.319 63.100 -0.036 0.000 0.784 84 P CB 1.077 32.790 31.700 0.022 0.000 0.923 85 V N 1.058 120.981 119.914 0.015 0.000 2.913 85 V HA -0.322 3.790 4.120 -0.013 0.000 0.260 85 V C -0.290 175.805 176.094 0.002 0.000 1.098 85 V CA 0.975 63.275 62.300 -0.000 0.000 1.121 85 V CB 0.166 31.986 31.823 -0.004 0.000 0.714 85 V HN -0.161 8.057 8.190 0.047 0.000 0.487 86 N N -3.563 115.143 118.700 0.009 0.000 2.521 86 N HA -0.148 4.596 4.740 0.007 0.000 0.188 86 N C 1.005 176.522 175.510 0.011 0.000 1.146 86 N CA 1.901 54.956 53.050 0.010 0.000 0.893 86 N CB 0.114 38.608 38.487 0.013 0.000 0.975 86 N HN 0.397 8.741 8.380 0.015 0.045 0.451 87 S N 0.965 116.671 115.700 0.011 0.000 2.694 87 S HA 0.064 4.536 4.470 0.004 0.000 0.225 87 S C 0.666 175.283 174.600 0.029 0.000 1.012 87 S CA 1.243 59.449 58.200 0.010 0.000 0.896 87 S CB 1.425 64.624 63.200 -0.000 0.000 0.838 87 S HN -0.532 7.585 8.310 0.011 0.199 0.604 88 I N 3.918 124.518 120.570 0.048 0.000 2.978 88 I HA -0.361 3.898 4.170 0.149 0.000 0.293 88 I C 0.088 176.248 176.117 0.072 0.000 1.218 88 I CA 1.631 62.987 61.300 0.093 0.000 1.393 88 I CB -0.784 37.258 38.000 0.070 0.000 1.394 88 I HN -0.653 7.581 8.210 0.039 0.000 0.541 89 T N 7.035 121.654 114.554 0.109 0.000 2.978 89 T HA 0.090 4.475 4.350 0.059 0.000 0.248 89 T C -0.261 174.537 174.700 0.162 0.000 1.018 89 T CA 0.384 62.547 62.100 0.105 0.000 1.026 89 T CB 1.626 70.555 68.868 0.102 0.000 1.032 89 T HN -0.365 7.959 8.240 0.139 0.000 0.485 90 F N 2.036 122.022 119.950 0.061 0.000 2.576 90 F HA 0.299 4.858 4.527 0.053 0.000 0.313 90 F C -2.470 173.414 175.800 0.141 0.000 1.078 90 F CA -0.659 57.385 58.000 0.072 0.000 0.921 90 F CB 3.687 42.718 39.000 0.051 0.000 1.232 90 F HN -0.836 7.639 8.300 0.292 0.000 0.459 91 S N 4.897 120.573 115.700 -0.039 0.000 2.561 91 S HA 0.129 4.901 4.470 0.503 0.000 0.292 91 S C -2.111 172.496 174.600 0.011 0.000 1.107 91 S CA 0.362 58.682 58.200 0.200 0.000 0.969 91 S CB 0.643 63.926 63.200 0.137 0.000 1.150 91 S HN 0.226 7.992 8.310 -0.906 0.000 0.451 92 S N 5.455 121.295 115.700 0.234 0.000 2.580 92 S HA 0.209 4.742 4.470 0.105 0.000 0.281 92 S C -1.278 173.487 174.600 0.275 0.000 1.129 92 S CA -0.585 57.718 58.200 0.171 0.000 0.862 92 S CB 1.981 65.216 63.200 0.059 0.000 1.090 92 S HN -0.074 8.483 8.310 0.412 0.000 0.451 93 T N 2.870 117.554 114.554 0.217 0.000 2.923 93 T HA -0.255 4.302 4.350 0.345 0.000 0.309 93 T C 0.027 174.852 174.700 0.209 0.000 1.059 93 T CA 0.728 62.971 62.100 0.239 0.000 1.133 93 T CB -0.127 68.835 68.868 0.158 0.000 1.053 93 T HN 0.279 8.607 8.240 0.146 0.000 0.530 94 D N 2.100 122.616 120.400 0.193 0.000 2.571 94 D HA -0.225 4.493 4.640 0.130 0.000 0.231 94 D C 0.202 176.570 176.300 0.112 0.000 1.133 94 D CA -0.349 53.731 54.000 0.134 0.000 0.862 94 D CB 0.562 41.423 40.800 0.101 0.000 1.179 94 D HN -0.356 8.147 8.370 0.222 0.000 0.474 95 P HA -0.088 4.384 4.420 0.087 0.000 0.217 95 P C 0.164 177.498 177.300 0.057 0.000 1.151 95 P CA 1.634 64.778 63.100 0.075 0.000 0.828 95 P CB 0.086 31.820 31.700 0.056 0.000 0.788 96 Q N -2.849 116.980 119.800 0.049 0.000 2.508 96 Q HA -0.216 4.146 4.340 0.035 0.000 0.214 96 Q C -0.559 175.472 176.000 0.051 0.000 0.979 96 Q CA -0.004 55.824 55.803 0.042 0.000 0.911 96 Q CB -1.176 27.583 28.738 0.035 0.000 0.969 96 Q HN -0.134 8.167 8.270 0.046 -0.004 0.504 97 D N -4.056 116.383 120.400 0.065 0.000 2.737 97 D HA -0.441 4.349 4.640 0.084 -0.100 0.233 97 D C -1.482 174.861 176.300 0.071 0.000 1.155 97 D CA 0.961 55.003 54.000 0.070 0.000 0.667 97 D CB -0.716 40.119 40.800 0.058 0.000 1.060 97 D HN -0.547 7.698 8.370 0.071 0.167 0.427 98 R N -2.017 118.529 120.500 0.077 0.000 2.637 98 R HA -0.101 4.280 4.340 0.068 0.000 0.269 98 R C -0.977 175.389 176.300 0.110 0.000 1.089 98 R CA 0.173 56.322 56.100 0.083 0.000 1.177 98 R CB 1.446 31.795 30.300 0.081 0.000 1.091 98 R HN -0.308 8.420 8.270 0.077 -0.412 0.540 99 R N 0.090 120.658 120.500 0.113 0.000 2.711 99 R HA 0.455 5.037 4.340 0.163 -0.145 0.284 99 R C -0.928 175.492 176.300 0.200 0.000 0.968 99 R CA -1.728 54.456 56.100 0.139 0.000 0.924 99 R CB 2.386 32.736 30.300 0.083 0.000 1.162 99 R HN 0.108 8.433 8.270 0.092 0.000 0.465 100 W N 4.585 125.897 121.300 0.021 0.000 2.299 100 W HA 0.192 4.850 4.660 -0.003 0.000 0.319 100 W C -1.714 174.810 176.519 0.008 0.000 1.008 100 W CA -1.491 55.858 57.345 0.006 0.000 1.384 100 W CB 1.032 30.491 29.460 -0.001 0.000 1.220 100 W HN 0.383 8.748 8.180 0.308 0.000 0.402 101 T N 11.273 125.497 114.554 -0.550 0.000 2.840 101 T HA -0.198 4.181 4.350 -0.286 -0.201 0.276 101 T C 0.086 174.315 174.700 -0.783 0.000 0.912 101 T CA 1.349 63.142 62.100 -0.511 0.000 1.116 101 T CB -0.824 67.826 68.868 -0.362 0.000 0.895 101 T HN 0.093 8.054 8.240 -0.465 0.000 0.570 102 N N 6.599 125.005 118.700 -0.489 0.000 2.305 102 N HA -0.179 4.374 4.740 -0.310 0.000 0.232 102 N C 0.393 175.773 175.510 -0.216 0.000 1.274 102 N CA 0.614 53.501 53.050 -0.272 0.000 0.870 102 N CB 0.083 38.571 38.487 0.002 0.000 1.105 102 N HN 0.248 8.463 8.380 -0.275 0.000 0.436 103 P HA 0.063 4.417 4.420 -0.110 0.000 0.239 103 P C -0.813 176.463 177.300 -0.040 0.000 1.184 103 P CA 1.618 64.679 63.100 -0.066 0.000 0.760 103 P CB -0.052 31.651 31.700 0.005 0.000 0.884 104 D N -2.144 118.237 120.400 -0.032 0.000 2.327 104 D HA -0.037 4.598 4.640 -0.009 0.000 0.205 104 D C 0.568 176.850 176.300 -0.031 0.000 0.989 104 D CA -0.132 53.859 54.000 -0.016 0.000 0.873 104 D CB 0.678 41.482 40.800 0.007 0.000 0.955 104 D HN -0.261 7.981 8.370 -0.036 0.106 0.515 105 G N -0.978 107.789 108.800 -0.056 0.000 2.337 105 G HA2 -0.257 3.657 3.960 -0.077 0.000 0.134 105 G HA3 -0.257 3.678 3.960 -0.042 0.000 0.134 105 G C -0.928 173.942 174.900 -0.050 0.000 1.052 105 G CA -0.170 44.895 45.100 -0.058 0.000 0.737 105 G HN -0.508 7.631 8.290 -0.077 0.105 0.485 106 T N -0.485 114.032 114.554 -0.062 0.000 2.853 106 T HA 0.291 4.621 4.350 -0.034 0.000 0.311 106 T C -2.190 172.479 174.700 -0.051 0.000 1.307 106 T CA -1.274 60.803 62.100 -0.038 0.000 1.019 106 T CB 1.236 70.100 68.868 -0.006 0.000 1.264 106 T HN -0.595 7.592 8.240 -0.088 0.000 0.497 107 T N 0.866 115.408 114.554 -0.021 0.000 2.929 107 T HA 0.328 4.820 4.350 -0.037 -0.164 0.284 107 T C -0.854 173.882 174.700 0.061 0.000 1.014 107 T CA -2.101 59.999 62.100 -0.001 0.000 1.051 107 T CB 1.667 70.537 68.868 0.003 0.000 1.028 107 T HN 0.050 8.284 8.240 -0.010 0.000 0.485 108 S N 0.889 116.662 115.700 0.121 0.000 2.546 108 S HA 0.223 4.764 4.470 0.118 0.000 0.274 108 S C -1.791 172.919 174.600 0.183 0.000 1.121 108 S CA -0.852 57.443 58.200 0.159 0.000 0.887 108 S CB 2.563 65.890 63.200 0.212 0.000 1.094 108 S HN -0.216 8.176 8.310 0.137 0.000 0.474 109 K N 3.847 124.344 120.400 0.161 0.000 2.416 109 K HA -0.121 4.289 4.320 0.149 0.000 0.283 109 K C -0.894 175.855 176.600 0.249 0.000 1.037 109 K CA 0.438 56.827 56.287 0.170 0.000 0.995 109 K CB 0.188 32.764 32.500 0.127 0.000 0.938 109 K HN 0.340 8.672 8.250 0.136 0.000 0.475 110 I N 6.069 126.773 120.570 0.223 0.000 2.428 110 I HA 0.239 4.666 4.170 0.207 -0.133 0.289 110 I C -0.962 175.326 176.117 0.286 0.000 1.019 110 I CA -0.056 61.370 61.300 0.211 0.000 1.351 110 I CB 0.825 38.901 38.000 0.128 0.000 1.412 110 I HN -0.479 7.841 8.210 0.183 0.000 0.513 111 F N 4.290 124.306 119.950 0.110 0.000 2.631 111 F HA 0.461 5.143 4.527 0.116 -0.086 0.308 111 F C -2.863 173.055 175.800 0.198 0.000 1.097 111 F CA -2.005 56.069 58.000 0.124 0.000 0.952 111 F CB 3.144 42.190 39.000 0.077 0.000 1.307 111 F HN 0.673 8.892 8.300 0.048 0.110 0.450 112 G N -2.034 106.883 108.800 0.194 0.000 2.576 112 G HA2 0.505 4.568 3.960 0.130 0.000 0.290 112 G HA3 0.505 4.574 3.960 0.070 -0.067 0.290 112 G C -3.112 172.025 174.900 0.395 0.000 1.442 112 G CA 0.164 45.371 45.100 0.178 0.000 0.792 112 G HN -0.531 7.974 8.290 0.358 0.000 0.491 113 F N -4.394 115.663 119.950 0.177 0.000 2.664 113 F HA 0.501 5.193 4.527 0.274 0.000 0.329 113 F C -2.918 172.951 175.800 0.115 0.000 1.090 113 F CA -2.857 55.269 58.000 0.209 0.000 0.978 113 F CB 2.477 41.605 39.000 0.214 0.000 1.378 113 F HN -0.518 7.741 8.300 -0.067 0.000 0.495 114 V N -1.845 118.184 119.914 0.192 0.000 2.487 114 V HA 0.190 4.123 4.120 -0.312 0.000 0.298 114 V C -1.856 174.263 176.094 0.041 0.000 1.028 114 V CA -1.097 61.171 62.300 -0.053 0.000 0.860 114 V CB 2.003 33.795 31.823 -0.051 0.000 0.991 114 V HN -0.042 8.414 8.190 0.443 0.000 0.427 115 A N 5.875 128.625 122.820 -0.117 0.000 2.527 115 A HA 0.528 4.855 4.320 0.012 0.000 0.293 115 A C -2.233 175.253 177.584 -0.162 0.000 1.117 115 A CA -1.681 50.319 52.037 -0.062 0.000 0.723 115 A CB 3.524 22.516 19.000 -0.013 0.000 1.313 115 A HN -0.211 7.742 8.150 -0.328 0.000 0.411 116 K N -0.564 119.762 120.400 -0.124 0.000 2.276 116 K HA 0.043 4.370 4.320 -0.154 -0.099 0.283 116 K C 0.215 176.709 176.600 -0.178 0.000 1.044 116 K CA -0.864 55.337 56.287 -0.142 0.000 0.944 116 K CB 0.153 32.595 32.500 -0.097 0.000 1.012 116 K HN 0.147 8.350 8.250 -0.079 0.000 0.472 117 K N 5.022 125.300 120.400 -0.203 0.000 2.561 117 K HA -0.226 4.000 4.320 -0.158 0.000 0.280 117 K C -0.430 176.086 176.600 -0.140 0.000 0.975 117 K CA -0.132 56.046 56.287 -0.181 0.000 1.024 117 K CB 0.545 32.916 32.500 -0.216 0.000 0.883 117 K HN 0.162 8.284 8.250 -0.214 0.000 0.496 118 P HA -0.035 4.388 4.420 0.004 0.000 0.230 118 P C 0.090 177.354 177.300 -0.059 0.000 1.158 118 P CA 1.083 64.181 63.100 -0.002 0.000 0.769 118 P CB 0.118 31.874 31.700 0.093 0.000 0.807 119 G N -2.684 106.047 108.800 -0.115 0.000 2.850 119 G HA2 -0.047 3.857 3.960 -0.092 0.000 0.211 119 G HA3 -0.047 3.844 3.960 -0.115 0.000 0.211 119 G C -0.904 173.818 174.900 -0.295 0.000 1.124 119 G CA -0.313 44.702 45.100 -0.142 0.000 0.769 119 G HN 0.159 8.312 8.290 -0.126 0.061 0.535 120 S N 0.043 115.469 115.700 -0.456 0.000 2.720 120 S HA 0.341 4.189 4.470 -1.037 0.000 0.278 120 S C -1.800 172.350 174.600 -0.749 0.000 1.172 120 S CA -2.956 54.666 58.200 -0.963 0.000 1.019 120 S CB 1.552 63.893 63.200 -1.432 0.000 1.049 120 S HN -0.662 7.331 8.310 -0.347 0.108 0.483 121 P HA 0.110 4.425 4.420 -0.174 0.000 0.221 121 P C -0.415 176.817 177.300 -0.114 0.000 1.150 121 P CA 1.455 64.432 63.100 -0.205 0.000 0.800 121 P CB 0.266 31.951 31.700 -0.025 0.000 0.787 122 W N -5.719 115.573 121.300 -0.014 0.000 2.937 122 W HA 0.011 4.660 4.660 -0.018 0.000 0.245 122 W C -1.156 175.347 176.519 -0.026 0.000 1.306 122 W CA -1.266 56.068 57.345 -0.018 0.000 1.470 122 W CB -0.750 28.702 29.460 -0.013 0.000 1.132 122 W HN -0.488 7.441 8.180 -0.378 0.024 0.675 123 E N 1.593 121.574 120.200 -0.366 0.000 2.113 123 E HA 0.146 4.467 4.350 -0.048 0.000 0.273 123 E C -1.326 175.164 176.600 -0.182 0.000 0.924 123 E CA -1.106 55.157 56.400 -0.229 0.000 0.764 123 E CB 1.222 30.712 29.700 -0.351 0.000 1.104 123 E HN -0.731 7.054 8.360 -0.636 0.193 0.406 124 N N 4.769 123.399 118.700 -0.117 0.000 2.487 124 N HA 0.341 4.984 4.740 -0.163 0.000 0.292 124 N C -1.376 174.026 175.510 -0.180 0.000 1.108 124 N CA -1.079 51.886 53.050 -0.143 0.000 0.956 124 N CB 2.059 40.481 38.487 -0.109 0.000 1.176 124 N HN 0.477 8.814 8.380 -0.071 0.000 0.484 125 V N 1.665 121.422 119.914 -0.263 0.000 2.653 125 V HA 0.434 4.599 4.120 -0.267 -0.204 0.298 125 V C -2.063 173.655 176.094 -0.627 0.000 1.097 125 V CA -1.270 60.825 62.300 -0.342 0.000 0.908 125 V CB 2.067 33.725 31.823 -0.275 0.000 1.024 125 V HN 0.223 8.244 8.190 -0.281 0.000 0.435 126 C N 7.158 126.129 119.300 -0.548 0.000 2.466 126 C HA 0.541 4.604 4.460 -0.858 -0.118 0.379 126 C C -0.802 173.740 174.990 -0.745 0.000 1.251 126 C CA -3.054 55.560 59.018 -0.674 0.000 2.263 126 C CB 2.644 30.173 27.740 -0.351 0.000 2.511 126 C HN 0.515 8.523 8.230 -0.370 0.000 0.573 127 H N 0.550 119.389 119.070 -0.384 0.000 2.587 127 H HA 0.177 4.694 4.556 -0.064 0.000 0.325 127 H C -1.440 173.902 175.328 0.023 0.000 1.012 127 H CA -1.679 54.279 56.048 -0.148 0.000 1.213 127 H CB 1.264 30.978 29.762 -0.079 0.000 1.431 127 H HN 0.284 8.028 8.280 -0.893 0.000 0.492 128 L N 3.804 125.047 121.223 0.034 0.000 2.371 128 L HA -0.061 4.260 4.340 -0.032 0.000 0.272 128 L C -1.987 174.787 176.870 -0.159 0.000 1.124 128 L CA -0.191 54.601 54.840 -0.079 0.000 0.816 128 L CB 1.008 42.924 42.059 -0.238 0.000 1.129 128 L HN 0.560 8.655 8.230 -0.048 0.105 0.448 129 F N 2.707 122.362 119.950 -0.491 0.000 2.664 129 F HA 0.658 5.091 4.527 -0.367 -0.126 0.317 129 F C -1.570 173.911 175.800 -0.532 0.000 1.108 129 F CA -1.584 56.047 58.000 -0.615 0.000 0.957 129 F CB 5.206 43.566 39.000 -1.067 0.000 1.365 129 F HN 0.530 8.706 8.300 -0.207 0.000 0.475 130 A N -2.037 120.754 122.820 -0.048 0.000 2.515 130 A HA 0.699 5.310 4.320 0.242 -0.145 0.296 130 A C -2.010 175.804 177.584 0.383 0.000 1.094 130 A CA -2.122 50.019 52.037 0.172 0.000 0.718 130 A CB 3.628 22.659 19.000 0.052 0.000 1.307 130 A HN 0.898 8.963 8.150 0.020 0.096 0.408 131 E N 0.223 120.631 120.200 0.348 0.000 2.366 131 E HA -0.074 4.429 4.350 0.254 0.000 0.266 131 E C -0.078 176.639 176.600 0.195 0.000 1.015 131 E CA 1.258 57.804 56.400 0.244 0.000 0.906 131 E CB 0.475 30.267 29.700 0.153 0.000 0.979 131 E HN -0.244 8.308 8.360 0.320 0.000 0.443 132 L N 6.569 127.893 121.223 0.168 0.000 2.262 132 L HA 0.154 4.585 4.340 0.151 0.000 0.197 132 L C -0.845 176.084 176.870 0.098 0.000 1.073 132 L CA 1.948 56.873 54.840 0.142 0.000 0.800 132 L CB 1.261 43.412 42.059 0.152 0.000 0.987 132 L HN 0.494 8.822 8.230 0.163 0.000 0.470 133 D N -3.029 117.416 120.400 0.074 0.000 2.342 133 D HA 0.424 5.095 4.640 0.052 0.000 0.243 133 D C -1.668 174.648 176.300 0.027 0.000 1.019 133 D CA -2.447 51.581 54.000 0.048 0.000 0.864 133 D CB 1.267 42.091 40.800 0.040 0.000 1.315 133 D HN -0.338 8.076 8.370 0.073 0.000 0.468 134 P HA 0.026 4.452 4.420 0.011 0.000 0.215 134 P C -0.161 177.136 177.300 -0.006 0.000 1.157 134 P CA 1.272 64.377 63.100 0.009 0.000 0.859 134 P CB 0.742 32.449 31.700 0.012 0.000 0.786 135 D N -1.994 118.402 120.400 -0.006 0.000 2.157 135 D HA -0.149 4.481 4.640 -0.017 0.000 0.191 135 D C 0.297 176.577 176.300 -0.034 0.000 1.004 135 D CA 1.794 55.784 54.000 -0.017 0.000 0.854 135 D CB -0.015 40.779 40.800 -0.011 0.000 0.936 135 D HN -0.193 8.179 8.370 0.003 0.000 0.446 136 Q N -2.182 117.595 119.800 -0.038 0.000 2.626 136 Q HA 0.374 4.667 4.340 -0.078 0.000 0.239 136 Q C -2.351 173.594 176.000 -0.091 0.000 1.101 136 Q CA -2.765 52.997 55.803 -0.068 0.000 0.918 136 Q CB -0.038 28.660 28.738 -0.067 0.000 1.151 136 Q HN -0.149 8.106 8.270 -0.022 0.001 0.531 137 P HA 0.142 4.649 4.420 -0.074 -0.131 0.272 137 P C -0.138 177.031 177.300 -0.218 0.000 1.230 137 P CA -0.412 62.624 63.100 -0.107 0.000 0.788 137 P CB 1.055 32.713 31.700 -0.070 0.000 0.949 138 A N 1.764 124.420 122.820 -0.273 0.000 1.892 138 A HA -0.322 3.373 4.320 -1.041 0.000 0.218 138 A C 2.085 179.426 177.584 -0.406 0.000 1.188 138 A CA 3.451 55.139 52.037 -0.582 0.000 0.631 138 A CB -0.119 18.651 19.000 -0.382 0.000 0.822 138 A HN 0.285 8.605 8.150 -0.152 -0.262 0.447 139 G N -3.300 105.385 108.800 -0.192 0.000 2.505 139 G HA2 -0.457 3.448 3.960 -0.093 0.000 0.220 139 G HA3 -0.457 3.460 3.960 -0.072 0.000 0.220 139 G C 0.679 175.510 174.900 -0.116 0.000 1.145 139 G CA 1.928 46.959 45.100 -0.115 0.000 0.761 139 G HN 0.272 8.479 8.290 -0.139 0.000 0.571 140 A N 0.007 122.749 122.820 -0.130 0.000 2.066 140 A HA -0.104 4.178 4.320 -0.065 0.000 0.218 140 A C 2.036 179.557 177.584 -0.105 0.000 1.157 140 A CA 2.111 54.087 52.037 -0.102 0.000 0.670 140 A CB -0.661 18.277 19.000 -0.104 0.000 0.804 140 A HN -0.503 7.467 8.150 -0.142 0.095 0.453 141 I N -0.443 120.002 120.570 -0.210 0.000 2.272 141 I HA -0.362 3.759 4.170 -0.083 0.000 0.235 141 I C 1.375 177.419 176.117 -0.121 0.000 1.071 141 I CA 3.339 64.508 61.300 -0.219 0.000 1.374 141 I CB 0.505 38.171 38.000 -0.556 0.000 1.121 141 I HN -0.332 7.522 8.210 -0.292 0.181 0.420 142 V N -2.294 117.487 119.914 -0.222 0.000 2.317 142 V HA -0.552 3.558 4.120 -0.015 0.000 0.251 142 V C 1.957 178.034 176.094 -0.029 0.000 1.065 142 V CA 3.840 66.099 62.300 -0.068 0.000 1.049 142 V CB -0.611 31.203 31.823 -0.014 0.000 0.651 142 V HN -0.018 7.920 8.190 -0.420 0.000 0.450 143 T N 2.510 117.049 114.554 -0.025 0.000 2.580 143 T HA -0.449 3.889 4.350 -0.019 0.000 0.265 143 T C 1.708 176.440 174.700 0.053 0.000 1.063 143 T CA 4.835 66.937 62.100 0.005 0.000 1.170 143 T CB -0.146 68.729 68.868 0.012 0.000 0.863 143 T HN -0.632 7.568 8.240 -0.057 0.006 0.418 144 F N 1.021 120.930 119.950 -0.068 0.000 2.141 144 F HA -0.367 4.131 4.527 -0.047 0.000 0.300 144 F C 1.621 177.392 175.800 -0.049 0.000 1.079 144 F CA 2.839 60.808 58.000 -0.052 0.000 1.264 144 F CB -0.310 38.663 39.000 -0.045 0.000 1.011 144 F HN -0.813 7.604 8.300 0.196 0.000 0.487 145 I N -3.193 117.305 120.570 -0.119 0.000 2.133 145 I HA -0.606 3.353 4.170 -0.352 0.000 0.238 145 I C 1.829 177.822 176.117 -0.207 0.000 1.074 145 I CA 3.717 64.887 61.300 -0.217 0.000 1.342 145 I CB -0.277 37.656 38.000 -0.111 0.000 1.053 145 I HN -0.940 7.169 8.210 0.022 0.114 0.404 146 T N -1.755 112.712 114.554 -0.145 0.000 2.946 146 T HA -0.371 3.877 4.350 -0.169 0.000 0.271 146 T C 2.325 176.945 174.700 -0.132 0.000 1.104 146 T CA 3.956 65.966 62.100 -0.150 0.000 1.114 146 T CB -0.521 68.259 68.868 -0.147 0.000 0.867 146 T HN -0.079 8.096 8.240 -0.109 0.000 0.513 147 K N 1.274 121.593 120.400 -0.135 0.000 2.098 147 K HA 0.009 4.284 4.320 -0.075 0.000 0.203 147 K C 1.760 178.265 176.600 -0.159 0.000 1.051 147 K CA 2.311 58.533 56.287 -0.108 0.000 0.957 147 K CB 0.071 32.549 32.500 -0.036 0.000 0.738 147 K HN -0.185 7.792 8.250 -0.148 0.184 0.447 148 V N 0.162 119.904 119.914 -0.287 0.000 2.423 148 V HA -0.189 3.814 4.120 -0.195 0.000 0.233 148 V C 1.676 177.645 176.094 -0.207 0.000 1.067 148 V CA 2.299 64.428 62.300 -0.284 0.000 1.073 148 V CB -0.102 31.430 31.823 -0.486 0.000 0.715 148 V HN -0.257 7.624 8.190 -0.384 0.079 0.485 149 L N -2.376 118.708 121.223 -0.231 0.000 2.011 149 L HA -0.404 3.856 4.340 -0.134 0.000 0.225 149 L C 2.049 178.851 176.870 -0.113 0.000 1.084 149 L CA 2.846 57.593 54.840 -0.155 0.000 0.791 149 L CB -0.795 41.173 42.059 -0.153 0.000 0.898 149 L HN -0.353 7.688 8.230 -0.315 0.000 0.440 150 L N -2.627 118.524 121.223 -0.120 0.000 1.971 150 L HA -0.131 4.165 4.340 -0.075 0.000 0.208 150 L C 0.709 177.532 176.870 -0.079 0.000 1.083 150 L CA 1.713 56.496 54.840 -0.095 0.000 0.753 150 L CB 0.785 42.774 42.059 -0.117 0.000 0.893 150 L HN -0.645 7.497 8.230 -0.146 0.000 0.436 151 G N -3.503 105.246 108.800 -0.085 0.000 2.445 151 G HA2 -0.166 3.907 3.960 -0.070 0.000 0.233 151 G HA3 -0.166 3.762 3.960 -0.053 0.000 0.233 151 G C -1.968 172.901 174.900 -0.051 0.000 1.308 151 G CA -0.749 44.312 45.100 -0.064 0.000 1.179 151 G HN -0.604 7.626 8.290 -0.100 0.000 0.637 152 Q N 1.615 121.383 119.800 -0.052 0.000 2.337 152 Q HA 0.337 4.657 4.340 -0.032 0.000 0.270 152 Q C 0.198 176.183 176.000 -0.025 0.000 1.043 152 Q CA -1.542 54.239 55.803 -0.038 0.000 0.794 152 Q CB 3.846 32.557 28.738 -0.045 0.000 1.281 152 Q HN -0.577 7.655 8.270 -0.063 0.000 0.446 153 R N 3.652 124.142 120.500 -0.016 0.000 2.767 153 R HA -0.234 4.102 4.340 -0.007 0.000 0.264 153 R C -0.102 176.196 176.300 -0.003 0.000 0.987 153 R CA 0.278 56.373 56.100 -0.008 0.000 1.114 153 R CB 0.072 30.369 30.300 -0.006 0.000 0.976 153 R HN 0.226 8.486 8.270 -0.017 0.000 0.437 154 K N 1.724 122.127 120.400 0.004 0.000 2.295 154 K HA -0.023 4.306 4.320 0.016 0.000 0.270 154 K C 0.110 176.714 176.600 0.006 0.000 1.011 154 K CA 0.319 56.612 56.287 0.011 0.000 0.953 154 K CB 0.424 32.933 32.500 0.015 0.000 0.956 154 K HN 0.205 8.458 8.250 0.004 0.000 0.477 155 S N 5.153 120.857 115.700 0.007 0.000 2.324 155 S HA -0.025 4.446 4.470 0.001 0.000 0.210 155 S C 0.701 175.302 174.600 0.002 0.000 1.027 155 S CA 1.213 59.415 58.200 0.003 0.000 0.945 155 S CB 0.450 63.652 63.200 0.002 0.000 0.908 155 S HN 0.262 8.580 8.310 0.012 0.000 0.496 156 G N 2.119 110.920 108.800 0.002 0.000 2.441 156 G HA2 0.105 4.064 3.960 -0.001 0.000 0.243 156 G HA3 0.105 4.063 3.960 -0.003 0.000 0.243 156 G C -1.669 173.231 174.900 0.000 0.000 1.281 156 G CA -1.033 44.066 45.100 -0.001 0.000 0.854 156 G HN -0.199 8.093 8.290 0.003 0.000 0.560 157 P HA -0.041 4.379 4.420 0.000 0.000 0.275 157 P C -1.427 175.872 177.300 -0.001 0.000 1.270 157 P CA -0.376 62.724 63.100 -0.001 0.000 0.791 157 P CB 1.094 32.793 31.700 -0.001 0.000 1.089 158 S N -2.770 112.929 115.700 -0.001 0.000 2.561 158 S HA 0.127 4.595 4.470 -0.003 0.000 0.292 158 S C -0.862 173.737 174.600 -0.001 0.000 1.107 158 S CA -0.161 58.038 58.200 -0.002 0.000 0.969 158 S CB 0.588 63.787 63.200 -0.001 0.000 1.150 158 S HN -0.170 8.139 8.310 -0.001 0.000 0.451 159 S N 2.907 118.605 115.700 -0.002 0.000 2.603 159 S HA 0.494 4.963 4.470 -0.001 0.000 0.268 159 S C 0.568 175.167 174.600 -0.002 0.000 1.317 159 S CA 0.542 58.740 58.200 -0.002 0.000 1.012 159 S CB 0.391 63.590 63.200 -0.002 0.000 0.926 159 S HN 0.738 9.046 8.310 -0.003 0.000 0.539 160 G N 0.000 108.799 108.800 -0.001 0.000 5.446 160 G HA2 0.000 nan 3.960 nan 0.000 0.244 160 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 160 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 160 G HN 0.000 8.289 8.290 -0.001 0.000 0.925