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 1x53_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGIPT CKITLKETFL TSPEELYRVF TTQELVQAFT HAPATLEADR DATA SEQUENCE GGKFHMVDGN VSGEFTDLVP EKHIVMKWRF KSWPEGHFAT ITLTFIDKNG DATA SEQUENCE ETELCMEGRG IPAPEEERTR QGWQRYYFEG IKQTFGYGAS GPSSG 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 3.957 3.960 -0.004 0.000 0.244 1 G C 0.000 174.898 174.900 -0.003 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 2 S N -1.009 114.689 115.700 -0.003 0.000 2.404 2 S HA 0.043 4.512 4.470 -0.002 0.000 0.223 2 S C 0.339 174.938 174.600 -0.002 0.000 1.040 2 S CA 0.690 58.888 58.200 -0.002 0.000 0.957 2 S CB 0.642 63.840 63.200 -0.002 0.000 0.826 2 S HN -0.011 8.297 8.310 -0.003 0.000 0.491 3 S N 2.673 118.371 115.700 -0.003 0.000 2.565 3 S HA 0.060 4.529 4.470 -0.002 0.000 0.274 3 S C -0.886 173.712 174.600 -0.002 0.000 1.309 3 S CA -0.079 58.120 58.200 -0.002 0.000 1.043 3 S CB 0.620 63.819 63.200 -0.003 0.000 0.939 3 S HN -0.354 7.954 8.310 -0.003 0.000 0.504 4 G N 1.916 110.715 108.800 -0.001 0.000 2.487 4 G HA2 0.252 4.211 3.960 -0.002 0.000 0.314 4 G HA3 0.252 4.212 3.960 -0.000 0.000 0.314 4 G C -1.361 173.539 174.900 -0.000 0.000 1.267 4 G CA -0.244 44.855 45.100 -0.001 0.000 0.937 4 G HN 0.143 8.433 8.290 -0.001 0.000 0.481 5 S N 3.442 119.142 115.700 -0.000 0.000 2.548 5 S HA 0.235 4.707 4.470 0.002 0.000 0.276 5 S C -0.521 174.081 174.600 0.003 0.000 1.129 5 S CA -0.364 57.837 58.200 0.001 0.000 0.931 5 S CB 2.840 66.040 63.200 0.000 0.000 1.068 5 S HN 0.147 8.456 8.310 -0.001 0.000 0.480 6 S N 4.503 120.206 115.700 0.005 0.000 2.617 6 S HA 0.166 4.640 4.470 0.006 0.000 0.269 6 S C 0.917 175.524 174.600 0.012 0.000 1.292 6 S CA 0.224 58.429 58.200 0.008 0.000 1.010 6 S CB 0.833 64.039 63.200 0.010 0.000 0.944 6 S HN 0.217 8.531 8.310 0.006 0.000 0.536 7 G N 1.284 110.093 108.800 0.015 0.000 2.760 7 G HA2 -0.131 3.847 3.960 0.031 0.000 0.246 7 G HA3 -0.131 3.846 3.960 0.029 0.000 0.246 7 G C -1.195 173.717 174.900 0.019 0.000 1.359 7 G CA -0.652 44.463 45.100 0.025 0.000 0.861 7 G HN -0.048 8.250 8.290 0.014 0.000 0.541 8 I N 2.033 122.625 120.570 0.037 0.000 2.412 8 I HA 0.190 4.351 4.170 -0.015 0.000 0.296 8 I C -1.777 174.358 176.117 0.030 0.000 0.987 8 I CA -2.493 58.816 61.300 0.015 0.000 1.180 8 I CB 1.024 39.019 38.000 -0.008 0.000 1.340 8 I HN -0.001 8.248 8.210 0.064 0.000 0.455 9 P HA 0.293 4.718 4.420 0.008 0.000 0.277 9 P C -1.361 175.935 177.300 -0.007 0.000 1.240 9 P CA -0.605 62.492 63.100 -0.005 0.000 0.798 9 P CB 0.965 32.653 31.700 -0.020 0.000 0.979 10 T N -3.907 110.651 114.554 0.007 0.000 2.778 10 T HA 0.588 5.169 4.350 -0.014 -0.240 0.293 10 T C -1.791 172.909 174.700 -0.000 0.000 1.144 10 T CA -2.179 59.928 62.100 0.010 0.000 1.010 10 T CB 3.136 72.035 68.868 0.051 0.000 1.325 10 T HN -0.202 8.042 8.240 0.008 0.000 0.515 11 C N -0.557 118.743 119.300 0.000 0.000 3.336 11 C HA 0.356 4.808 4.460 -0.013 0.000 0.352 11 C C -2.154 172.826 174.990 -0.018 0.000 1.567 11 C CA -2.291 56.720 59.018 -0.012 0.000 1.328 11 C CB 3.214 30.942 27.740 -0.020 0.000 1.922 11 C HN 0.777 8.902 8.230 0.010 0.111 0.439 12 K N 1.628 122.003 120.400 -0.042 0.000 2.270 12 K HA 0.684 5.145 4.320 -0.056 -0.175 0.255 12 K C -0.859 175.668 176.600 -0.121 0.000 0.936 12 K CA -1.269 54.978 56.287 -0.067 0.000 0.809 12 K CB 2.120 34.586 32.500 -0.057 0.000 1.131 12 K HN 0.243 8.467 8.250 -0.043 0.000 0.427 13 I N 7.859 128.313 120.570 -0.193 0.000 2.479 13 I HA 0.251 4.268 4.170 -0.256 0.000 0.279 13 I C -1.371 174.537 176.117 -0.348 0.000 1.102 13 I CA -0.963 60.147 61.300 -0.317 0.000 1.196 13 I CB 0.140 37.825 38.000 -0.525 0.000 1.427 13 I HN 0.991 8.970 8.210 -0.179 0.123 0.503 14 T N 9.167 123.582 114.554 -0.232 0.000 2.794 14 T HA 0.222 4.637 4.350 -0.207 -0.189 0.304 14 T C -0.676 173.916 174.700 -0.181 0.000 0.973 14 T CA -0.193 61.792 62.100 -0.190 0.000 0.972 14 T CB -0.656 68.141 68.868 -0.119 0.000 0.952 14 T HN 0.246 8.375 8.240 -0.185 0.000 0.509 15 L N 6.811 127.912 121.223 -0.204 0.000 2.305 15 L HA 0.383 4.675 4.340 -0.079 0.000 0.284 15 L C -1.617 175.252 176.870 -0.002 0.000 1.013 15 L CA -0.600 54.184 54.840 -0.094 0.000 0.819 15 L CB 1.297 43.291 42.059 -0.108 0.000 1.227 15 L HN -0.136 7.935 8.230 -0.264 0.000 0.417 16 K N 3.724 124.124 120.400 0.000 0.000 2.521 16 K HA 0.513 4.998 4.320 -0.044 -0.191 0.248 16 K C -1.176 175.405 176.600 -0.032 0.000 0.978 16 K CA -0.943 55.327 56.287 -0.028 0.000 0.947 16 K CB 1.013 33.485 32.500 -0.047 0.000 1.165 16 K HN 0.452 8.698 8.250 -0.006 0.000 0.445 17 E N 5.618 125.769 120.200 -0.081 0.000 2.299 17 E HA 0.262 4.545 4.350 -0.111 0.000 0.265 17 E C -1.803 174.676 176.600 -0.202 0.000 0.911 17 E CA -1.726 54.575 56.400 -0.165 0.000 0.789 17 E CB 4.115 33.674 29.700 -0.235 0.000 1.246 17 E HN -0.070 8.224 8.360 -0.110 0.000 0.427 18 T N 2.639 117.053 114.554 -0.233 0.000 2.925 18 T HA 0.477 4.999 4.350 -0.000 -0.173 0.285 18 T C -0.992 173.539 174.700 -0.283 0.000 1.021 18 T CA -0.666 61.356 62.100 -0.130 0.000 1.042 18 T CB 1.641 70.463 68.868 -0.078 0.000 1.037 18 T HN 0.178 8.276 8.240 -0.238 0.000 0.481 19 F N 0.715 120.604 119.950 -0.101 0.000 2.532 19 F HA 0.311 5.019 4.527 0.014 -0.173 0.321 19 F C 0.274 176.047 175.800 -0.045 0.000 1.089 19 F CA -1.905 56.068 58.000 -0.046 0.000 0.926 19 F CB 3.589 42.548 39.000 -0.069 0.000 1.168 19 F HN 0.729 9.044 8.300 0.226 0.121 0.459 20 L N 2.122 123.443 121.223 0.165 0.000 2.855 20 L HA 0.128 4.502 4.340 0.056 0.000 0.245 20 L C -0.355 176.519 176.870 0.007 0.000 1.276 20 L CA -0.544 54.353 54.840 0.095 0.000 1.118 20 L CB -2.826 39.313 42.059 0.133 0.000 1.444 20 L HN 0.126 8.360 8.230 0.226 0.131 0.440 21 T N -0.866 113.616 114.554 -0.120 0.000 2.864 21 T HA 0.125 4.347 4.350 -0.213 0.000 0.299 21 T C -1.380 173.202 174.700 -0.196 0.000 1.166 21 T CA -1.476 60.429 62.100 -0.324 0.000 1.007 21 T CB 2.432 70.653 68.868 -1.079 0.000 1.219 21 T HN -0.410 7.686 8.240 -0.024 0.130 0.506 22 S N 2.519 118.120 115.700 -0.165 0.000 2.592 22 S HA 0.376 4.804 4.470 -0.069 0.000 0.271 22 S C -0.643 173.898 174.600 -0.098 0.000 1.326 22 S CA -0.747 57.396 58.200 -0.096 0.000 1.024 22 S CB -0.472 62.689 63.200 -0.065 0.000 0.921 22 S HN 0.069 8.273 8.310 -0.176 0.000 0.527 23 P HA -0.308 4.152 4.420 0.066 0.000 0.214 23 P C 1.065 178.279 177.300 -0.143 0.000 1.169 23 P CA 3.219 66.284 63.100 -0.058 0.000 0.908 23 P CB 0.275 31.925 31.700 -0.083 0.000 0.791 24 E N -2.942 117.183 120.200 -0.124 0.000 2.169 24 E HA -0.439 3.876 4.350 -0.058 0.000 0.202 24 E C 1.317 177.919 176.600 0.003 0.000 1.016 24 E CA 2.934 59.301 56.400 -0.055 0.000 0.817 24 E CB -0.463 29.218 29.700 -0.031 0.000 0.736 24 E HN 0.354 8.646 8.360 -0.112 0.000 0.462 25 E N -1.321 118.861 120.200 -0.030 0.000 2.001 25 E HA -0.238 4.146 4.350 0.056 0.000 0.195 25 E C 2.261 178.870 176.600 0.015 0.000 1.002 25 E CA 2.057 58.456 56.400 -0.003 0.000 0.819 25 E CB -0.200 29.443 29.700 -0.094 0.000 0.769 25 E HN -0.703 7.503 8.360 -0.061 0.117 0.454 26 L N 0.604 121.796 121.223 -0.051 0.000 2.261 26 L HA -0.313 4.067 4.340 0.066 0.000 0.216 26 L C 1.672 178.602 176.870 0.099 0.000 1.114 26 L CA 2.319 57.174 54.840 0.025 0.000 0.777 26 L CB -0.191 41.806 42.059 -0.102 0.000 0.910 26 L HN -0.629 7.521 8.230 -0.134 0.000 0.440 27 Y N -0.492 119.614 120.300 -0.324 0.000 2.569 27 Y HA -0.360 3.538 4.550 -1.085 0.000 0.293 27 Y C 0.482 176.282 175.900 -0.168 0.000 1.144 27 Y CA 1.977 59.725 58.100 -0.587 0.000 1.321 27 Y CB -0.185 37.896 38.460 -0.631 0.000 0.982 27 Y HN 0.217 8.312 8.280 -0.070 0.144 0.558 28 R N -3.644 116.817 120.500 -0.066 0.000 2.103 28 R HA 0.056 4.291 4.340 -0.174 0.000 0.212 28 R C 2.429 178.756 176.300 0.046 0.000 1.107 28 R CA 1.514 57.581 56.100 -0.054 0.000 1.025 28 R CB 0.479 30.793 30.300 0.022 0.000 0.929 28 R HN -0.060 8.033 8.270 0.015 0.186 0.456 29 V N 0.573 120.532 119.914 0.074 0.000 2.636 29 V HA -0.424 3.713 4.120 0.028 0.000 0.258 29 V C 0.260 176.386 176.094 0.054 0.000 1.092 29 V CA 3.771 66.074 62.300 0.004 0.000 1.110 29 V CB -0.517 31.129 31.823 -0.296 0.000 0.685 29 V HN -0.691 7.538 8.190 0.066 0.000 0.481 30 F N -7.253 112.676 119.950 -0.035 0.000 2.717 30 F HA -0.011 4.509 4.527 -0.012 0.000 0.297 30 F C 0.316 176.136 175.800 0.034 0.000 1.113 30 F CA 0.839 58.834 58.000 -0.008 0.000 1.319 30 F CB 1.019 40.043 39.000 0.041 0.000 1.097 30 F HN -0.813 7.646 8.300 0.369 0.062 0.595 31 T N -5.217 109.407 114.554 0.118 0.000 3.174 31 T HA 0.099 4.578 4.350 0.215 0.000 0.269 31 T C -0.360 174.332 174.700 -0.013 0.000 1.017 31 T CA -0.600 61.528 62.100 0.046 0.000 0.899 31 T CB 1.453 70.198 68.868 -0.205 0.000 1.077 31 T HN -0.209 7.919 8.240 0.069 0.153 0.552 32 T N 4.005 118.569 114.554 0.017 0.000 2.985 32 T HA 0.270 4.610 4.350 -0.016 0.000 0.315 32 T C -0.885 173.822 174.700 0.012 0.000 1.001 32 T CA -1.174 60.931 62.100 0.009 0.000 1.016 32 T CB 1.870 70.757 68.868 0.033 0.000 0.993 32 T HN -0.203 7.994 8.240 0.049 0.072 0.454 33 Q N 7.548 127.340 119.800 -0.013 0.000 2.012 33 Q HA -0.600 3.723 4.340 -0.028 0.000 0.211 33 Q C 1.163 177.136 176.000 -0.044 0.000 1.009 33 Q CA 5.132 60.917 55.803 -0.031 0.000 0.866 33 Q CB -0.020 28.694 28.738 -0.039 0.000 0.945 33 Q HN 0.602 8.856 8.270 -0.025 0.000 0.414 34 E N -0.703 119.480 120.200 -0.028 0.000 2.055 34 E HA -0.402 3.913 4.350 -0.057 0.000 0.209 34 E C 2.217 178.815 176.600 -0.003 0.000 1.036 34 E CA 3.193 59.576 56.400 -0.028 0.000 0.849 34 E CB -0.508 29.188 29.700 -0.007 0.000 0.767 34 E HN 0.335 8.682 8.360 -0.022 0.000 0.461 35 L N -4.995 116.284 121.223 0.094 0.000 2.137 35 L HA -0.341 4.227 4.340 0.381 0.000 0.213 35 L C 2.238 179.237 176.870 0.215 0.000 1.085 35 L CA 2.503 57.521 54.840 0.297 0.000 0.760 35 L CB -0.574 41.692 42.059 0.345 0.000 0.893 35 L HN -0.086 8.194 8.230 0.085 0.000 0.434 36 V N -0.735 119.161 119.914 -0.031 0.000 2.323 36 V HA -0.476 3.329 4.120 -0.526 0.000 0.244 36 V C 2.568 178.232 176.094 -0.717 0.000 1.041 36 V CA 4.113 66.160 62.300 -0.422 0.000 1.025 36 V CB 0.097 31.765 31.823 -0.258 0.000 0.656 36 V HN -0.142 7.895 8.190 -0.012 0.146 0.451 37 Q N -1.915 117.662 119.800 -0.372 0.000 2.541 37 Q HA -0.281 3.825 4.340 -0.389 0.000 0.215 37 Q C 0.995 176.760 176.000 -0.391 0.000 0.977 37 Q CA 2.066 57.662 55.803 -0.345 0.000 0.934 37 Q CB -0.133 28.482 28.738 -0.206 0.000 0.988 37 Q HN 0.007 8.064 8.270 -0.233 0.074 0.521 38 A N -0.949 121.655 122.820 -0.360 0.000 1.887 38 A HA -0.078 3.975 4.320 -0.445 0.000 0.212 38 A C 0.799 178.079 177.584 -0.506 0.000 1.198 38 A CA 1.946 53.764 52.037 -0.365 0.000 0.628 38 A CB -0.036 18.873 19.000 -0.152 0.000 0.847 38 A HN -0.808 6.948 8.150 -0.288 0.221 0.449 39 F N -7.012 112.882 119.950 -0.094 0.000 2.789 39 F HA 0.225 4.794 4.527 0.071 0.000 0.300 39 F C 0.412 176.251 175.800 0.065 0.000 1.132 39 F CA -0.547 57.480 58.000 0.045 0.000 1.404 39 F CB 0.652 39.769 39.000 0.194 0.000 1.114 39 F HN -0.801 7.411 8.300 -0.147 0.000 0.584 40 T N -3.971 110.237 114.554 -0.577 0.000 2.990 40 T HA -0.050 4.298 4.350 -0.003 0.000 0.250 40 T C -0.015 174.628 174.700 -0.095 0.000 1.041 40 T CA -0.268 61.644 62.100 -0.313 0.000 1.010 40 T CB 1.332 69.860 68.868 -0.568 0.000 1.003 40 T HN -0.568 7.116 8.240 -0.822 0.063 0.499 41 H N -2.208 116.760 119.070 -0.169 0.000 2.636 41 H HA -0.383 4.214 4.556 -0.111 -0.107 0.312 41 H C -1.345 173.904 175.328 -0.132 0.000 1.106 41 H CA 1.177 57.155 56.048 -0.116 0.000 1.139 41 H CB -2.982 26.742 29.762 -0.064 0.000 1.423 41 H HN -0.338 7.577 8.280 -0.608 0.000 0.407 42 A N -2.506 120.248 122.820 -0.110 0.000 2.572 42 A HA 0.318 4.583 4.320 -0.092 0.000 0.295 42 A C -3.146 174.343 177.584 -0.158 0.000 1.072 42 A CA -2.600 49.363 52.037 -0.124 0.000 0.691 42 A CB 2.073 20.988 19.000 -0.143 0.000 1.291 42 A HN -0.761 7.254 8.150 -0.192 0.020 0.404 43 P HA -0.182 4.161 4.420 -0.128 0.000 0.243 43 P C -1.979 175.211 177.300 -0.183 0.000 1.134 43 P CA 0.617 63.626 63.100 -0.151 0.000 1.109 43 P CB -1.095 30.515 31.700 -0.149 0.000 1.140 44 A N 3.306 126.032 122.820 -0.158 0.000 2.342 44 A HA 0.366 4.637 4.320 -0.135 -0.032 0.323 44 A C -0.976 176.565 177.584 -0.072 0.000 1.125 44 A CA -1.712 50.248 52.037 -0.128 0.000 0.785 44 A CB 3.549 22.452 19.000 -0.163 0.000 1.221 44 A HN -0.364 7.848 8.150 -0.151 -0.152 0.463 45 T N 5.150 119.700 114.554 -0.007 0.000 2.991 45 T HA 0.248 4.712 4.350 -0.026 -0.129 0.347 45 T C -1.603 173.117 174.700 0.033 0.000 1.122 45 T CA -0.369 61.732 62.100 0.003 0.000 1.062 45 T CB 0.433 69.306 68.868 0.008 0.000 1.043 45 T HN 0.502 8.642 8.240 0.039 0.123 0.491 46 L N 5.895 127.125 121.223 0.010 0.000 2.325 46 L HA 0.316 4.808 4.340 0.074 -0.107 0.278 46 L C -1.165 175.649 176.870 -0.093 0.000 1.023 46 L CA -0.886 53.959 54.840 0.009 0.000 0.811 46 L CB 2.323 44.404 42.059 0.036 0.000 1.249 46 L HN 0.456 8.777 8.230 -0.015 -0.100 0.431 47 E N 3.526 123.595 120.200 -0.218 0.000 2.402 47 E HA 0.185 4.434 4.350 -0.168 0.000 0.244 47 E C -1.195 175.144 176.600 -0.435 0.000 0.945 47 E CA -1.263 54.986 56.400 -0.252 0.000 0.774 47 E CB 1.739 31.323 29.700 -0.193 0.000 1.296 47 E HN -0.079 8.108 8.360 -0.289 0.000 0.414 48 A N 4.706 127.349 122.820 -0.295 0.000 2.535 48 A HA -0.142 3.974 4.320 -0.341 0.000 0.290 48 A C -0.977 176.518 177.584 -0.148 0.000 1.270 48 A CA 0.836 52.735 52.037 -0.231 0.000 0.937 48 A CB -0.789 18.154 19.000 -0.095 0.000 1.096 48 A HN 0.426 8.462 8.150 -0.191 0.000 0.534 49 D N 1.225 121.528 120.400 -0.163 0.000 2.722 49 D HA -0.037 4.620 4.640 0.029 0.000 0.231 49 D C -1.789 174.552 176.300 0.069 0.000 1.218 49 D CA -0.100 53.884 54.000 -0.026 0.000 0.753 49 D CB 3.390 44.154 40.800 -0.060 0.000 1.471 49 D HN -0.464 7.689 8.370 -0.361 0.000 0.455 50 R N 1.363 121.934 120.500 0.117 0.000 2.586 50 R HA -0.352 4.129 4.340 0.236 0.000 0.346 50 R C 0.616 176.987 176.300 0.118 0.000 1.044 50 R CA 2.183 58.375 56.100 0.154 0.000 1.004 50 R CB -0.729 29.640 30.300 0.114 0.000 0.968 50 R HN 0.503 8.828 8.270 0.092 0.000 0.438 51 G N 3.907 112.807 108.800 0.166 0.000 2.192 51 G HA2 -0.258 3.867 3.960 0.129 0.000 0.193 51 G HA3 -0.258 3.741 3.960 0.065 0.000 0.193 51 G C -0.628 174.306 174.900 0.057 0.000 0.999 51 G CA -0.561 44.603 45.100 0.107 0.000 0.659 51 G HN 0.371 8.745 8.290 0.287 0.088 0.503 52 G N -0.499 108.298 108.800 -0.005 0.000 2.744 52 G HA2 -0.174 3.732 3.960 -0.090 0.000 0.257 52 G HA3 -0.174 3.810 3.960 -0.274 -0.188 0.257 52 G C -2.062 172.793 174.900 -0.076 0.000 1.244 52 G CA -0.152 44.873 45.100 -0.126 0.000 0.916 52 G HN 0.061 8.184 8.290 0.014 0.175 0.564 53 K N -0.678 119.657 120.400 -0.108 0.000 2.376 53 K HA 0.475 4.962 4.320 -0.020 -0.179 0.257 53 K C -0.925 175.656 176.600 -0.031 0.000 0.939 53 K CA -1.594 54.651 56.287 -0.069 0.000 0.809 53 K CB 2.059 34.498 32.500 -0.102 0.000 1.121 53 K HN -0.128 8.040 8.250 -0.138 0.000 0.425 54 F N 4.219 124.162 119.950 -0.013 0.000 2.427 54 F HA 0.516 5.257 4.527 -0.024 -0.229 0.348 54 F C -1.756 174.069 175.800 0.041 0.000 1.125 54 F CA -2.341 55.680 58.000 0.035 0.000 0.989 54 F CB 2.042 41.179 39.000 0.228 0.000 1.165 54 F HN -0.150 8.091 8.300 -0.098 0.000 0.442 55 H N 7.888 126.922 119.070 -0.059 0.000 2.495 55 H HA 1.049 5.654 4.556 -0.300 -0.229 0.348 55 H C -0.788 174.507 175.328 -0.054 0.000 1.113 55 H CA -1.912 54.046 56.048 -0.151 0.000 1.195 55 H CB 3.776 33.447 29.762 -0.152 0.000 1.521 55 H HN 0.675 8.914 8.280 0.166 0.140 0.509 56 M N 0.817 120.496 119.600 0.132 0.000 2.843 56 M HA 0.486 4.901 4.480 -0.107 0.000 0.273 56 M C -1.406 174.835 176.300 -0.099 0.000 1.286 56 M CA -0.545 54.739 55.300 -0.027 0.000 0.807 56 M CB 3.974 36.605 32.600 0.053 0.000 1.684 56 M HN 0.784 9.152 8.290 0.306 0.106 0.458 57 V N -1.677 118.161 119.914 -0.127 0.000 5.306 57 V HA -0.413 3.585 4.120 -0.205 0.000 0.296 57 V C -0.786 175.198 176.094 -0.182 0.000 0.463 57 V CA 1.782 63.990 62.300 -0.153 0.000 0.715 57 V CB -1.203 30.587 31.823 -0.054 0.000 0.548 57 V HN 0.345 8.447 8.190 -0.146 0.000 1.307 58 D N -1.539 118.730 120.400 -0.218 0.000 2.835 58 D HA -0.295 4.363 4.640 -0.217 -0.149 0.230 58 D C 0.903 177.004 176.300 -0.331 0.000 1.130 58 D CA 0.530 54.394 54.000 -0.227 0.000 0.738 58 D CB -0.700 40.003 40.800 -0.161 0.000 1.090 58 D HN -0.234 8.008 8.370 -0.214 0.000 0.433 59 G N -4.341 104.094 108.800 -0.609 0.000 2.176 59 G HA2 -0.526 1.549 3.960 -3.142 0.000 0.252 59 G HA3 -0.526 2.947 3.960 -0.811 0.000 0.252 59 G C -0.614 173.996 174.900 -0.483 0.000 1.024 59 G CA 0.204 44.554 45.100 -1.249 0.000 0.755 59 G HN 0.071 7.944 8.290 -0.553 0.085 0.507 60 N N -0.954 117.637 118.700 -0.181 0.000 2.414 60 N HA 0.002 4.766 4.740 0.040 0.000 0.177 60 N C -1.286 174.285 175.510 0.102 0.000 1.062 60 N CA 2.057 55.131 53.050 0.039 0.000 0.890 60 N CB 2.217 40.722 38.487 0.029 0.000 1.070 60 N HN -0.224 7.890 8.380 -0.248 0.117 0.454 61 V N -0.157 119.772 119.914 0.024 0.000 2.443 61 V HA 0.438 4.343 4.120 -0.702 -0.206 0.293 61 V C -0.945 174.914 176.094 -0.391 0.000 1.021 61 V CA -0.725 61.320 62.300 -0.425 0.000 0.848 61 V CB 2.440 33.877 31.823 -0.643 0.000 0.998 61 V HN -0.044 8.179 8.190 0.055 0.000 0.424 62 S N 6.862 122.087 115.700 -0.791 0.000 2.751 62 S HA 0.905 4.967 4.470 -1.083 -0.242 0.310 62 S C -0.839 173.136 174.600 -1.042 0.000 1.128 62 S CA -3.030 54.549 58.200 -1.035 0.000 0.931 62 S CB 3.431 65.984 63.200 -1.079 0.000 1.177 62 S HN -0.225 7.601 8.310 -0.806 0.000 0.530 63 G N -3.735 104.442 108.800 -1.039 0.000 2.428 63 G HA2 0.101 4.119 3.960 0.098 0.000 0.305 63 G HA3 0.101 3.962 3.960 -0.495 -0.198 0.305 63 G C -3.491 171.345 174.900 -0.107 0.000 1.260 63 G CA 0.484 45.317 45.100 -0.446 0.000 0.853 63 G HN -0.672 7.035 8.290 -0.971 0.000 0.480 64 E N -1.656 118.720 120.200 0.294 0.000 2.321 64 E HA 0.761 5.546 4.350 0.321 -0.243 0.281 64 E C -1.212 175.702 176.600 0.522 0.000 0.910 64 E CA -1.905 54.687 56.400 0.320 0.000 0.770 64 E CB 3.703 33.439 29.700 0.060 0.000 1.225 64 E HN -0.306 8.409 8.360 0.447 -0.086 0.417 65 F N 4.333 124.397 119.950 0.190 0.000 2.472 65 F HA 0.137 4.766 4.527 0.171 0.000 0.364 65 F C 0.399 176.257 175.800 0.097 0.000 1.090 65 F CA -0.642 57.447 58.000 0.148 0.000 1.188 65 F CB -0.194 38.877 39.000 0.118 0.000 1.105 65 F HN 0.101 8.791 8.300 0.649 0.000 0.536 66 T N 1.034 115.696 114.554 0.180 0.000 3.042 66 T HA 0.044 4.474 4.350 0.132 0.000 0.245 66 T C -0.238 174.532 174.700 0.117 0.000 1.029 66 T CA 0.470 62.647 62.100 0.127 0.000 1.120 66 T CB 1.284 70.207 68.868 0.092 0.000 0.917 66 T HN 0.920 9.109 8.240 0.095 0.108 0.467 67 D N 0.948 121.399 120.400 0.085 0.000 2.819 67 D HA 0.288 5.013 4.640 0.142 0.000 0.232 67 D C -2.244 174.113 176.300 0.095 0.000 1.160 67 D CA -0.408 53.662 54.000 0.117 0.000 0.858 67 D CB 3.318 44.228 40.800 0.183 0.000 1.610 67 D HN -0.104 8.281 8.370 0.024 0.000 0.481 68 L N 2.169 123.496 121.223 0.173 0.000 2.504 68 L HA 0.250 4.694 4.340 0.174 0.000 0.265 68 L C -1.707 175.303 176.870 0.233 0.000 0.975 68 L CA -0.542 54.422 54.840 0.206 0.000 0.864 68 L CB 2.276 44.477 42.059 0.236 0.000 1.212 68 L HN 0.295 8.633 8.230 0.180 0.000 0.416 69 V N 2.835 122.915 119.914 0.277 0.000 2.483 69 V HA 0.483 4.681 4.120 0.129 0.000 0.295 69 V C -2.091 174.024 176.094 0.036 0.000 1.035 69 V CA -3.729 58.671 62.300 0.167 0.000 0.896 69 V CB 1.388 33.303 31.823 0.153 0.000 0.986 69 V HN 0.343 8.733 8.190 0.334 0.000 0.447 70 P HA -0.123 4.253 4.420 -0.074 0.000 0.255 70 P C -1.048 175.934 177.300 -0.529 0.000 1.173 70 P CA 0.595 63.587 63.100 -0.181 0.000 0.780 70 P CB 0.037 31.689 31.700 -0.080 0.000 0.758 71 E N -1.374 117.999 120.200 -1.378 0.000 2.162 71 E HA -0.420 2.579 4.350 -2.252 0.000 0.209 71 E C -0.625 175.611 176.600 -0.606 0.000 1.328 71 E CA 1.509 57.105 56.400 -1.341 0.000 0.712 71 E CB -2.249 27.019 29.700 -0.720 0.000 1.107 71 E HN 0.496 7.518 8.360 -2.230 0.000 0.347 72 K N -5.991 114.162 120.400 -0.411 0.000 2.509 72 K HA 0.282 4.557 4.320 -0.076 0.000 0.205 72 K C -1.242 175.467 176.600 0.183 0.000 1.336 72 K CA 0.890 57.129 56.287 -0.080 0.000 0.912 72 K CB 4.053 36.509 32.500 -0.073 0.000 1.568 72 K HN -0.422 7.505 8.250 -0.531 0.004 0.475 73 H N -4.843 114.268 119.070 0.068 0.000 3.003 73 H HA 0.202 5.002 4.556 0.308 -0.059 0.327 73 H C -2.896 172.542 175.328 0.183 0.000 1.353 73 H CA -0.538 55.613 56.048 0.171 0.000 1.142 73 H CB 3.008 32.810 29.762 0.065 0.000 1.864 73 H HN -0.717 7.706 8.280 0.238 0.000 0.529 74 I N -0.340 120.060 120.570 -0.282 0.000 2.571 74 I HA 0.273 4.374 4.170 -0.342 -0.136 0.289 74 I C -2.190 173.639 176.117 -0.481 0.000 1.115 74 I CA -0.913 60.178 61.300 -0.349 0.000 1.045 74 I CB 4.220 42.172 38.000 -0.079 0.000 1.238 74 I HN 0.513 8.495 8.210 -0.182 0.118 0.424 75 V N 7.329 126.975 119.914 -0.446 0.000 2.378 75 V HA 0.827 5.057 4.120 -0.177 -0.216 0.288 75 V C -1.047 174.967 176.094 -0.133 0.000 1.016 75 V CA -1.241 60.922 62.300 -0.228 0.000 0.840 75 V CB 1.389 33.140 31.823 -0.120 0.000 0.994 75 V HN 0.197 8.149 8.190 -0.396 0.000 0.431 76 M N 4.341 123.917 119.600 -0.040 0.000 2.843 76 M HA 0.924 5.588 4.480 0.122 -0.111 0.273 76 M C -2.253 174.225 176.300 0.297 0.000 1.286 76 M CA -1.294 54.066 55.300 0.099 0.000 0.807 76 M CB 4.831 37.409 32.600 -0.037 0.000 1.684 76 M HN 1.046 9.337 8.290 0.002 0.000 0.458 77 K N -1.302 119.361 120.400 0.438 0.000 2.087 77 K HA 0.660 5.461 4.320 0.448 -0.213 0.255 77 K C -0.986 176.045 176.600 0.719 0.000 0.988 77 K CA -0.777 55.812 56.287 0.502 0.000 0.915 77 K CB 2.353 35.074 32.500 0.368 0.000 1.043 77 K HN -0.061 8.541 8.250 0.467 -0.071 0.457 78 W N 1.915 123.488 121.300 0.456 0.000 3.097 78 W HA 0.317 5.309 4.660 0.341 -0.128 0.335 78 W C -2.412 174.082 176.519 -0.042 0.000 1.114 78 W CA -0.702 56.821 57.345 0.297 0.000 1.231 78 W CB 4.141 33.813 29.460 0.353 0.000 1.388 78 W HN 0.588 9.175 8.180 0.702 0.015 0.485 79 R N -0.357 119.649 120.500 -0.824 0.000 2.741 79 R HA 0.378 3.365 4.340 -2.255 0.000 0.274 79 R C -3.173 172.006 176.300 -1.868 0.000 1.029 79 R CA -0.748 54.463 56.100 -1.482 0.000 0.880 79 R CB 2.211 31.948 30.300 -0.939 0.000 1.264 79 R HN -0.307 7.144 8.270 -1.364 0.000 0.465 80 F N -2.349 116.504 119.950 -1.830 0.000 2.509 80 F HA 0.754 4.902 4.527 -0.879 -0.148 0.334 80 F C 1.512 176.997 175.800 -0.525 0.000 1.060 80 F CA -2.257 55.127 58.000 -1.027 0.000 0.997 80 F CB 2.760 41.277 39.000 -0.804 0.000 1.271 80 F HN 0.382 7.106 8.300 -2.626 0.000 0.488 81 K N 0.707 121.111 120.400 0.006 0.000 2.525 81 K HA -0.132 4.165 4.320 -0.038 0.000 0.192 81 K C -0.277 176.349 176.600 0.043 0.000 1.029 81 K CA 1.562 57.850 56.287 0.003 0.000 1.029 81 K CB -0.324 32.192 32.500 0.025 0.000 0.814 81 K HN 0.310 8.639 8.250 0.132 0.000 0.503 82 S N -1.804 113.958 115.700 0.104 0.000 2.650 82 S HA 0.066 4.593 4.470 0.096 0.000 0.240 82 S C -0.375 174.410 174.600 0.309 0.000 1.007 82 S CA -1.401 56.889 58.200 0.149 0.000 0.984 82 S CB -0.000 63.255 63.200 0.092 0.000 0.910 82 S HN -0.242 8.056 8.310 0.121 0.085 0.509 83 W N 2.319 123.633 121.300 0.023 0.000 2.237 83 W HA 0.172 4.829 4.660 -0.005 0.000 0.335 83 W C -1.802 174.691 176.519 -0.042 0.000 1.230 83 W CA -1.813 55.525 57.345 -0.012 0.000 1.253 83 W CB -1.250 28.195 29.460 -0.026 0.000 1.129 83 W HN -0.849 7.357 8.180 0.322 0.168 0.590 84 P HA -0.168 4.275 4.420 0.038 0.000 0.273 84 P C -1.553 175.830 177.300 0.137 0.000 1.252 84 P CA -0.079 63.047 63.100 0.043 0.000 0.809 84 P CB 0.925 32.572 31.700 -0.089 0.000 1.017 85 E N -0.391 119.888 120.200 0.132 0.000 2.338 85 E HA -0.159 4.292 4.350 0.167 0.000 0.272 85 E C 1.067 177.810 176.600 0.238 0.000 1.029 85 E CA 0.399 56.898 56.400 0.164 0.000 0.872 85 E CB 0.385 30.155 29.700 0.118 0.000 1.015 85 E HN 0.036 8.454 8.360 0.097 0.000 0.417 86 G N 5.046 114.031 108.800 0.310 0.000 2.395 86 G HA2 -0.362 3.887 3.960 0.482 0.000 0.300 86 G HA3 -0.362 3.742 3.960 0.240 0.000 0.300 86 G C -0.897 174.262 174.900 0.432 0.000 0.998 86 G CA 0.825 46.147 45.100 0.370 0.000 1.046 86 G HN 0.371 8.845 8.290 0.308 0.000 0.513 87 H N -0.463 118.849 119.070 0.402 0.000 2.953 87 H HA 0.167 4.909 4.556 0.310 0.000 0.290 87 H C -2.454 173.102 175.328 0.379 0.000 1.113 87 H CA -0.760 55.477 56.048 0.315 0.000 1.454 87 H CB 1.074 30.908 29.762 0.121 0.000 1.525 87 H HN -0.437 8.138 8.280 0.494 0.002 0.505 88 F N 2.734 122.830 119.950 0.243 0.000 2.613 88 F HA 0.181 5.087 4.527 0.632 0.000 0.342 88 F C -1.566 174.449 175.800 0.359 0.000 1.066 88 F CA -2.056 56.176 58.000 0.387 0.000 1.002 88 F CB 3.939 43.072 39.000 0.223 0.000 1.319 88 F HN -0.178 8.429 8.300 0.510 0.000 0.495 89 A N -1.659 121.558 122.820 0.662 0.000 2.343 89 A HA 0.429 4.957 4.320 0.346 0.000 0.316 89 A C -1.224 176.599 177.584 0.398 0.000 1.104 89 A CA -1.476 50.854 52.037 0.488 0.000 0.768 89 A CB 2.325 21.674 19.000 0.581 0.000 1.213 89 A HN 0.497 9.058 8.150 0.733 0.029 0.456 90 T N 7.978 122.685 114.554 0.254 0.000 2.743 90 T HA -0.073 4.518 4.350 0.226 -0.106 0.290 90 T C -0.805 173.997 174.700 0.171 0.000 0.908 90 T CA 2.151 64.369 62.100 0.198 0.000 1.092 90 T CB -0.067 68.876 68.868 0.125 0.000 0.882 90 T HN 0.014 8.376 8.240 0.205 0.000 0.531 91 I N 10.265 130.962 120.570 0.213 0.000 2.354 91 I HA 0.285 4.717 4.170 0.095 -0.204 0.292 91 I C -1.396 174.775 176.117 0.089 0.000 0.989 91 I CA -1.601 59.800 61.300 0.168 0.000 1.188 91 I CB 1.975 40.166 38.000 0.319 0.000 1.342 91 I HN 1.121 9.492 8.210 0.268 0.000 0.457 92 T N 10.249 124.823 114.554 0.033 0.000 2.977 92 T HA 0.437 4.915 4.350 -0.090 -0.183 0.346 92 T C -0.764 173.915 174.700 -0.034 0.000 1.140 92 T CA -0.244 61.842 62.100 -0.022 0.000 1.040 92 T CB 0.453 69.338 68.868 0.030 0.000 1.046 92 T HN 0.087 8.234 8.240 0.023 0.107 0.494 93 L N 7.358 128.536 121.223 -0.075 0.000 2.439 93 L HA 0.225 4.646 4.340 -0.123 -0.155 0.261 93 L C -0.770 176.020 176.870 -0.133 0.000 1.153 93 L CA -0.020 54.737 54.840 -0.138 0.000 0.808 93 L CB 1.764 43.697 42.059 -0.210 0.000 1.126 93 L HN 0.808 8.898 8.230 -0.097 0.082 0.460 94 T N 0.561 114.951 114.554 -0.273 0.000 3.032 94 T HA 0.265 4.812 4.350 0.124 -0.123 0.312 94 T C -1.221 173.276 174.700 -0.337 0.000 1.078 94 T CA -0.664 61.367 62.100 -0.116 0.000 1.028 94 T CB 2.788 71.645 68.868 -0.020 0.000 1.091 94 T HN -0.157 7.834 8.240 -0.414 0.000 0.457 95 F N 5.598 125.474 119.950 -0.124 0.000 2.411 95 F HA 0.267 4.686 4.527 -0.180 0.000 0.352 95 F C -1.083 174.641 175.800 -0.127 0.000 1.123 95 F CA -0.678 57.224 58.000 -0.163 0.000 1.044 95 F CB 0.877 39.754 39.000 -0.206 0.000 1.135 95 F HN 0.180 8.731 8.300 0.418 0.000 0.461 96 I N 0.954 121.535 120.570 0.018 0.000 2.648 96 I HA 0.216 4.384 4.170 -0.002 0.000 0.304 96 I C -1.755 174.358 176.117 -0.007 0.000 1.009 96 I CA -1.400 59.897 61.300 -0.005 0.000 1.114 96 I CB 3.710 41.693 38.000 -0.029 0.000 1.293 96 I HN -0.535 7.657 8.210 -0.030 0.000 0.449 97 D N 3.137 123.527 120.400 -0.017 0.000 2.233 97 D HA 0.166 4.795 4.640 -0.018 0.000 0.240 97 D C -0.251 176.037 176.300 -0.019 0.000 1.074 97 D CA -0.774 53.214 54.000 -0.020 0.000 0.838 97 D CB 1.014 41.797 40.800 -0.027 0.000 1.124 97 D HN 0.146 8.504 8.370 -0.020 0.000 0.475 98 K N 4.431 124.822 120.400 -0.016 0.000 2.469 98 K HA 0.155 4.466 4.320 -0.016 0.000 0.204 98 K C -0.430 176.163 176.600 -0.012 0.000 1.047 98 K CA -1.155 55.123 56.287 -0.014 0.000 1.072 98 K CB 0.529 33.022 32.500 -0.012 0.000 0.863 98 K HN -0.099 8.142 8.250 -0.015 0.000 0.530 99 N N -0.972 117.720 118.700 -0.013 0.000 2.814 99 N HA -0.348 4.385 4.740 -0.013 0.000 0.247 99 N C -0.605 174.901 175.510 -0.008 0.000 1.089 99 N CA 0.796 53.840 53.050 -0.011 0.000 0.682 99 N CB -0.993 37.489 38.487 -0.009 0.000 0.970 99 N HN 0.175 8.825 8.380 -0.016 -0.279 0.554 100 G N -5.652 103.142 108.800 -0.010 0.000 3.006 100 G HA2 -0.288 3.668 3.960 -0.007 0.000 0.195 100 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.195 100 G C -2.494 172.401 174.900 -0.008 0.000 1.034 100 G CA 0.377 45.474 45.100 -0.006 0.000 0.807 100 G HN 0.250 8.531 8.290 -0.015 0.000 0.469 101 E N -0.126 120.071 120.200 -0.005 0.000 2.339 101 E HA 0.740 5.275 4.350 0.006 -0.182 0.262 101 E C -1.817 174.786 176.600 0.005 0.000 0.934 101 E CA -2.175 54.228 56.400 0.005 0.000 0.802 101 E CB 4.030 33.736 29.700 0.011 0.000 1.275 101 E HN -0.556 7.800 8.360 -0.007 0.000 0.427 102 T N 1.924 116.499 114.554 0.035 0.000 2.881 102 T HA 0.594 5.186 4.350 0.004 -0.240 0.291 102 T C -1.377 173.350 174.700 0.045 0.000 0.990 102 T CA -0.723 61.392 62.100 0.025 0.000 0.976 102 T CB 2.361 71.232 68.868 0.004 0.000 0.970 102 T HN 0.701 8.871 8.240 0.079 0.117 0.438 103 E N 8.654 128.844 120.200 -0.017 0.000 2.001 103 E HA 0.141 4.617 4.350 -0.017 -0.137 0.279 103 E C -1.166 175.351 176.600 -0.137 0.000 1.045 103 E CA -0.754 55.617 56.400 -0.047 0.000 0.833 103 E CB 0.626 30.294 29.700 -0.052 0.000 1.077 103 E HN 0.169 8.514 8.360 -0.024 0.000 0.397 104 L N 9.187 130.304 121.223 -0.175 0.000 2.312 104 L HA 0.275 4.544 4.340 -0.560 -0.266 0.287 104 L C -1.468 175.252 176.870 -0.250 0.000 1.091 104 L CA -0.637 53.969 54.840 -0.390 0.000 0.846 104 L CB 0.662 42.395 42.059 -0.544 0.000 1.219 104 L HN 0.693 8.900 8.230 -0.038 0.000 0.439 105 C N 9.474 128.641 119.300 -0.222 0.000 2.192 105 C HA 0.252 4.650 4.460 -0.102 0.000 0.337 105 C C -1.552 173.369 174.990 -0.115 0.000 1.103 105 C CA -1.723 57.217 59.018 -0.130 0.000 1.581 105 C CB -1.247 26.435 27.740 -0.097 0.000 2.070 105 C HN 0.261 8.330 8.230 -0.269 0.000 0.485 106 M N 7.976 127.528 119.600 -0.080 0.000 2.216 106 M HA 0.252 4.697 4.480 -0.058 0.000 0.356 106 M C -1.856 174.359 176.300 -0.142 0.000 1.205 106 M CA -0.733 54.516 55.300 -0.085 0.000 1.122 106 M CB 2.010 34.562 32.600 -0.081 0.000 1.571 106 M HN 0.569 8.828 8.290 -0.052 0.000 0.464 107 E N 5.353 125.483 120.200 -0.116 0.000 2.402 107 E HA 0.209 4.475 4.350 -0.141 0.000 0.244 107 E C -1.486 175.058 176.600 -0.093 0.000 0.945 107 E CA -1.288 55.048 56.400 -0.107 0.000 0.774 107 E CB 2.733 32.402 29.700 -0.050 0.000 1.296 107 E HN 0.361 8.676 8.360 -0.075 0.000 0.414 108 G N 3.747 112.449 108.800 -0.162 0.000 2.368 108 G HA2 0.525 4.713 3.960 -0.011 0.000 0.320 108 G HA3 0.525 4.376 3.960 -0.182 0.000 0.320 108 G C -2.337 172.533 174.900 -0.050 0.000 1.158 108 G CA -0.894 44.146 45.100 -0.100 0.000 0.912 108 G HN 0.025 8.069 8.290 -0.238 0.103 0.456 109 R N 4.096 124.610 120.500 0.023 0.000 2.500 109 R HA 0.424 4.898 4.340 0.006 -0.130 0.299 109 R C -0.759 175.582 176.300 0.069 0.000 1.038 109 R CA -2.039 54.078 56.100 0.028 0.000 0.903 109 R CB 1.448 31.759 30.300 0.017 0.000 1.177 109 R HN 0.021 8.328 8.270 0.061 0.000 0.455 110 G N 4.078 112.920 108.800 0.070 0.000 2.276 110 G HA2 -0.213 3.770 3.960 0.040 0.000 0.177 110 G HA3 -0.213 3.796 3.960 0.083 0.000 0.177 110 G C -2.088 172.891 174.900 0.132 0.000 1.017 110 G CA -0.076 45.071 45.100 0.078 0.000 0.750 110 G HN 0.522 8.842 8.290 0.050 0.000 0.506 111 I N 2.423 123.073 120.570 0.134 0.000 2.452 111 I HA 0.154 4.422 4.170 0.163 0.000 0.287 111 I C -1.819 174.266 176.117 -0.053 0.000 1.079 111 I CA -2.223 59.150 61.300 0.122 0.000 1.387 111 I CB 0.509 38.631 38.000 0.203 0.000 1.404 111 I HN -0.655 7.614 8.210 0.099 0.000 0.522 112 P HA -0.131 4.365 4.420 -0.208 -0.201 0.258 112 P C -0.021 177.171 177.300 -0.180 0.000 1.172 112 P CA 0.378 63.267 63.100 -0.352 0.000 0.762 112 P CB -0.425 30.785 31.700 -0.817 0.000 0.764 113 A N 6.620 129.379 122.820 -0.101 0.000 1.903 113 A HA -0.222 4.221 4.320 -0.032 -0.142 0.219 113 A C 0.730 178.286 177.584 -0.047 0.000 1.191 113 A CA 4.219 56.224 52.037 -0.053 0.000 0.638 113 A CB -2.310 16.666 19.000 -0.040 0.000 0.823 113 A HN 0.666 8.687 8.150 -0.090 0.075 0.451 114 P HA -0.177 4.225 4.420 -0.030 0.000 0.218 114 P C 0.509 177.804 177.300 -0.008 0.000 1.148 114 P CA 2.325 65.394 63.100 -0.052 0.000 0.822 114 P CB -0.171 31.475 31.700 -0.089 0.000 0.784 115 E N -5.101 115.091 120.200 -0.013 0.000 2.498 115 E HA 0.171 4.624 4.350 0.172 0.000 0.203 115 E C 0.931 177.666 176.600 0.225 0.000 1.013 115 E CA -0.520 55.974 56.400 0.158 0.000 0.927 115 E CB 0.145 30.018 29.700 0.288 0.000 1.012 115 E HN -0.122 8.034 8.360 -0.110 0.137 0.482 116 E N 2.608 122.868 120.200 0.100 0.000 2.026 116 E HA -0.507 3.915 4.350 0.120 0.000 0.206 116 E C 0.955 177.619 176.600 0.107 0.000 1.028 116 E CA 4.139 60.595 56.400 0.092 0.000 0.845 116 E CB -0.386 29.328 29.700 0.023 0.000 0.772 116 E HN 0.170 8.332 8.360 0.029 0.216 0.462 117 E N -1.502 118.744 120.200 0.077 0.000 2.048 117 E HA -0.439 3.934 4.350 0.038 0.000 0.202 117 E C 2.034 178.705 176.600 0.118 0.000 1.021 117 E CA 3.448 59.889 56.400 0.068 0.000 0.825 117 E CB -0.491 29.239 29.700 0.050 0.000 0.756 117 E HN 0.007 8.402 8.360 0.058 0.000 0.454 118 R N -1.198 119.402 120.500 0.167 0.000 2.113 118 R HA -0.376 4.064 4.340 0.166 0.000 0.244 118 R C 2.238 178.753 176.300 0.359 0.000 1.142 118 R CA 3.128 59.365 56.100 0.229 0.000 0.953 118 R CB -0.404 30.040 30.300 0.239 0.000 0.860 118 R HN 0.225 8.584 8.270 0.149 0.000 0.438 119 T N 0.863 115.686 114.554 0.449 0.000 2.529 119 T HA -0.422 4.377 4.350 0.748 0.000 0.261 119 T C 2.296 177.115 174.700 0.199 0.000 1.110 119 T CA 4.787 67.156 62.100 0.449 0.000 1.192 119 T CB -0.280 68.804 68.868 0.360 0.000 0.864 119 T HN 0.247 8.551 8.240 0.414 0.184 0.407 120 R N 0.656 121.179 120.500 0.039 0.000 2.117 120 R HA -0.412 3.820 4.340 -0.180 0.000 0.243 120 R C 3.070 179.366 176.300 -0.006 0.000 1.143 120 R CA 3.187 59.243 56.100 -0.073 0.000 0.968 120 R CB -0.254 29.974 30.300 -0.120 0.000 0.863 120 R HN -0.501 7.794 8.270 0.041 0.000 0.444 121 Q N -2.466 117.361 119.800 0.045 0.000 2.096 121 Q HA -0.214 4.128 4.340 0.004 0.000 0.204 121 Q C 1.842 177.840 176.000 -0.004 0.000 0.982 121 Q CA 2.523 58.347 55.803 0.035 0.000 0.850 121 Q CB 0.186 28.967 28.738 0.072 0.000 0.901 121 Q HN 0.319 8.624 8.270 0.079 0.013 0.422 122 G N -4.463 104.376 108.800 0.065 0.000 3.707 122 G HA2 0.165 3.882 3.960 -0.406 0.000 0.286 122 G HA3 0.165 4.278 3.960 0.254 0.000 0.286 122 G C -1.354 173.369 174.900 -0.295 0.000 1.112 122 G CA -0.994 44.041 45.100 -0.109 0.000 0.861 122 G HN -0.113 8.206 8.290 0.190 0.085 0.534 123 W N 1.582 122.633 121.300 -0.415 0.000 2.720 123 W HA -0.126 4.279 4.660 -0.425 0.000 0.301 123 W C 0.630 176.801 176.519 -0.581 0.000 1.097 123 W CA 3.224 60.242 57.345 -0.545 0.000 1.573 123 W CB 1.716 30.762 29.460 -0.691 0.000 1.160 123 W HN -0.602 7.361 8.180 -0.047 0.188 0.520 124 Q N -2.227 117.470 119.800 -0.172 0.000 2.172 124 Q HA -0.332 3.633 4.340 -0.625 0.000 0.200 124 Q C 2.662 178.543 176.000 -0.199 0.000 0.964 124 Q CA 3.474 59.059 55.803 -0.362 0.000 0.855 124 Q CB -0.293 28.244 28.738 -0.336 0.000 0.918 124 Q HN -0.166 8.053 8.270 -0.085 0.000 0.444 125 R N -2.697 117.627 120.500 -0.292 0.000 2.185 125 R HA -0.352 3.969 4.340 -0.032 0.000 0.247 125 R C 1.130 177.455 176.300 0.042 0.000 1.159 125 R CA 3.063 59.032 56.100 -0.219 0.000 0.988 125 R CB -0.037 30.016 30.300 -0.410 0.000 0.871 125 R HN 0.266 8.315 8.270 -0.336 0.020 0.458 126 Y N -7.988 112.430 120.300 0.197 0.000 2.638 126 Y HA 0.079 4.832 4.550 0.338 0.000 0.275 126 Y C 1.889 177.957 175.900 0.280 0.000 1.122 126 Y CA -1.028 57.261 58.100 0.314 0.000 1.266 126 Y CB 0.178 38.843 38.460 0.342 0.000 1.317 126 Y HN -0.913 7.080 8.280 -0.407 0.043 0.501 127 Y N -0.243 120.030 120.300 -0.046 0.000 2.060 127 Y HA -0.422 3.900 4.550 -0.380 0.000 0.276 127 Y C 1.973 177.906 175.900 0.055 0.000 1.127 127 Y CA 4.132 62.091 58.100 -0.235 0.000 1.104 127 Y CB 0.169 38.352 38.460 -0.461 0.000 0.983 127 Y HN -0.197 8.136 8.280 0.185 0.058 0.483 128 F N -4.470 115.663 119.950 0.306 0.000 2.202 128 F HA 0.009 4.826 4.527 0.482 0.000 0.279 128 F C 2.241 178.142 175.800 0.167 0.000 1.077 128 F CA 0.068 58.260 58.000 0.319 0.000 1.193 128 F CB -0.998 38.173 39.000 0.284 0.000 1.090 128 F HN -0.653 7.514 8.300 -0.073 0.089 0.516 129 E N -0.462 119.923 120.200 0.309 0.000 2.271 129 E HA -0.436 4.023 4.350 0.181 0.000 0.209 129 E C 2.748 179.492 176.600 0.240 0.000 1.046 129 E CA 3.138 59.664 56.400 0.211 0.000 0.840 129 E CB -0.933 28.857 29.700 0.149 0.000 0.738 129 E HN -0.236 8.292 8.360 0.281 0.000 0.470 130 G N -2.085 106.885 108.800 0.283 0.000 2.395 130 G HA2 -0.163 4.021 3.960 0.373 0.000 0.214 130 G HA3 -0.163 4.232 3.960 0.504 -0.133 0.214 130 G C 1.080 176.179 174.900 0.331 0.000 1.177 130 G CA 1.481 46.803 45.100 0.369 0.000 0.794 130 G HN -0.483 7.929 8.290 0.265 0.037 0.532 131 I N 2.558 123.227 120.570 0.166 0.000 2.162 131 I HA -0.552 3.840 4.170 0.369 0.000 0.238 131 I C 1.845 178.103 176.117 0.235 0.000 1.076 131 I CA 3.360 64.764 61.300 0.174 0.000 1.353 131 I CB -0.189 37.778 38.000 -0.054 0.000 1.063 131 I HN -0.293 7.871 8.210 0.049 0.075 0.408 132 K N -1.417 119.158 120.400 0.292 0.000 2.127 132 K HA -0.495 4.001 4.320 0.314 0.013 0.212 132 K C 2.516 179.217 176.600 0.169 0.000 1.050 132 K CA 3.563 59.986 56.287 0.226 0.000 0.929 132 K CB -0.462 32.105 32.500 0.111 0.000 0.715 132 K HN 0.002 8.367 8.250 0.357 0.099 0.457 133 Q N -4.309 115.594 119.800 0.172 0.000 2.178 133 Q HA -0.155 4.256 4.340 0.118 0.000 0.195 133 Q C 1.726 177.810 176.000 0.140 0.000 0.960 133 Q CA 1.682 57.571 55.803 0.143 0.000 0.843 133 Q CB 0.428 29.252 28.738 0.144 0.000 0.927 133 Q HN -0.535 7.840 8.270 0.201 0.016 0.487 134 T N 0.708 115.389 114.554 0.210 0.000 2.580 134 T HA -0.321 4.112 4.350 0.138 0.000 0.265 134 T C 1.509 176.217 174.700 0.013 0.000 1.063 134 T CA 3.705 65.914 62.100 0.182 0.000 1.170 134 T CB 0.328 69.416 68.868 0.365 0.000 0.863 134 T HN -0.034 8.257 8.240 0.264 0.107 0.418 135 F N -2.239 117.583 119.950 -0.213 0.000 2.615 135 F HA -0.043 4.328 4.527 -0.260 0.000 0.297 135 F C 0.671 176.216 175.800 -0.425 0.000 1.124 135 F CA 0.426 58.134 58.000 -0.488 0.000 1.451 135 F CB 0.582 38.875 39.000 -1.177 0.000 1.103 135 F HN -0.242 8.230 8.300 0.462 0.105 0.569 136 G N -2.189 106.589 108.800 -0.035 0.000 2.171 136 G HA2 -0.312 3.826 3.960 0.119 0.000 0.238 136 G HA3 -0.312 3.725 3.960 0.129 0.000 0.238 136 G C -0.215 174.876 174.900 0.318 0.000 1.039 136 G CA 0.162 45.332 45.100 0.117 0.000 0.759 136 G HN -0.501 7.669 8.290 0.024 0.135 0.501 137 Y N -1.241 119.214 120.300 0.258 0.000 2.645 137 Y HA 0.077 4.753 4.550 0.210 0.000 0.307 137 Y C -0.502 175.470 175.900 0.120 0.000 1.151 137 Y CA -2.341 55.913 58.100 0.255 0.000 1.291 137 Y CB -0.832 37.895 38.460 0.445 0.000 1.135 137 Y HN -0.768 7.534 8.280 0.147 0.065 0.523 138 G N -1.949 106.972 108.800 0.201 0.000 2.441 138 G HA2 0.166 4.101 3.960 -0.043 0.000 0.334 138 G HA3 0.166 4.161 3.960 0.058 0.000 0.334 138 G C -2.211 172.719 174.900 0.050 0.000 1.161 138 G CA -0.817 44.318 45.100 0.058 0.000 0.935 138 G HN -0.702 7.615 8.290 0.218 0.105 0.488 139 A N 1.285 124.106 122.820 0.002 0.000 2.352 139 A HA 0.301 4.639 4.320 0.030 0.000 0.299 139 A C -0.730 176.862 177.584 0.013 0.000 1.160 139 A CA -0.497 51.546 52.037 0.010 0.000 0.933 139 A CB 1.130 20.123 19.000 -0.012 0.000 1.387 139 A HN 0.128 8.257 8.150 -0.036 0.000 0.487 140 S N -0.147 115.561 115.700 0.013 0.000 2.627 140 S HA 0.209 4.688 4.470 0.014 0.000 0.283 140 S C -0.003 174.602 174.600 0.008 0.000 1.127 140 S CA -0.283 57.926 58.200 0.014 0.000 0.863 140 S CB 1.377 64.589 63.200 0.020 0.000 1.121 140 S HN -0.245 8.072 8.310 0.011 0.000 0.479 141 G N 0.309 109.113 108.800 0.008 0.000 2.755 141 G HA2 -0.160 3.804 3.960 0.007 0.000 0.686 141 G HA3 -0.160 3.803 3.960 0.005 0.000 0.686 141 G C -2.666 172.234 174.900 0.001 0.000 1.427 141 G CA -0.822 44.281 45.100 0.005 0.000 0.873 141 G HN 0.239 8.535 8.290 0.011 0.000 0.580 142 P HA 0.239 4.658 4.420 -0.003 0.000 0.280 142 P C -1.274 176.023 177.300 -0.005 0.000 1.244 142 P CA -0.434 62.665 63.100 -0.002 0.000 0.784 142 P CB 0.754 32.454 31.700 -0.001 0.000 0.913 143 S N 1.981 117.676 115.700 -0.009 0.000 2.671 143 S HA 0.211 4.675 4.470 -0.010 0.000 0.299 143 S C -0.350 174.243 174.600 -0.012 0.000 1.116 143 S CA -0.384 57.809 58.200 -0.012 0.000 0.912 143 S CB 1.357 64.547 63.200 -0.017 0.000 1.130 143 S HN -0.008 8.297 8.310 -0.009 0.000 0.501 144 S N 1.152 116.844 115.700 -0.013 0.000 2.596 144 S HA 0.123 4.585 4.470 -0.012 0.000 0.248 144 S C 0.315 174.905 174.600 -0.017 0.000 1.162 144 S CA -0.504 57.688 58.200 -0.014 0.000 1.185 144 S CB -0.056 63.137 63.200 -0.012 0.000 0.833 144 S HN 0.419 8.721 8.310 -0.013 0.000 0.472 145 G N 0.000 108.788 108.800 -0.020 0.000 5.446 145 G HA2 0.000 nan 3.960 nan 0.000 0.244 145 G HA3 0.000 3.944 3.960 -0.027 0.000 0.244 145 G CA 0.000 45.086 45.100 -0.024 0.000 0.502 145 G HN 0.000 8.189 8.290 -0.019 0.090 0.925