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 1nwd_4_A DATA FIRST_RESID 1 DATA SEQUENCE ADQLTEEQIA EFKEAFSLFD KDGDGTITTK ELGTVMRSLG QNPTEAELQD DATA SEQUENCE MINEVDADGN GTIDFPEFLT MMARKMKDTD SEEEIREAFR VFDKDGNGYI DATA SEQUENCE SAAELRHVMT NLGEKLTDEE VDEMIREADI DGDGQVNYEE FVQMMTAK 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 A HA 0.000 4.286 4.320 -0.057 0.000 0.244 1 A C 0.000 177.545 177.584 -0.065 0.000 1.274 1 A CA 0.000 51.996 52.037 -0.068 0.000 0.836 1 A CB 0.000 18.956 19.000 -0.074 0.000 0.831 2 D N 1.614 121.981 120.400 -0.055 0.000 2.360 2 D HA 0.014 4.618 4.640 -0.060 0.000 0.242 2 D C -0.012 176.250 176.300 -0.062 0.000 1.184 2 D CA -0.077 53.890 54.000 -0.056 0.000 0.930 2 D CB 1.299 42.072 40.800 -0.045 0.000 1.161 2 D HN -0.035 8.306 8.370 -0.048 0.000 0.447 3 Q N 0.605 120.364 119.800 -0.069 0.000 2.359 3 Q HA -0.111 4.175 4.340 -0.091 0.000 0.249 3 Q C -0.021 175.944 176.000 -0.059 0.000 1.181 3 Q CA 0.293 56.049 55.803 -0.078 0.000 0.897 3 Q CB -0.315 28.368 28.738 -0.090 0.000 1.424 3 Q HN 0.351 8.581 8.270 -0.067 0.000 0.478 4 L N 3.557 124.749 121.223 -0.051 0.000 2.013 4 L HA -0.121 4.199 4.340 -0.033 0.000 0.204 4 L C 0.576 177.425 176.870 -0.035 0.000 1.081 4 L CA 0.929 55.747 54.840 -0.037 0.000 0.751 4 L CB 0.384 42.426 42.059 -0.028 0.000 0.901 4 L HN 0.271 8.467 8.230 -0.055 0.000 0.440 5 T N -1.346 113.187 114.554 -0.035 0.000 2.902 5 T HA 0.182 4.518 4.350 -0.024 0.000 0.283 5 T C -0.048 174.627 174.700 -0.041 0.000 1.009 5 T CA -0.697 61.386 62.100 -0.029 0.000 1.051 5 T CB 1.634 70.492 68.868 -0.016 0.000 0.999 5 T HN -0.438 7.780 8.240 -0.038 0.000 0.474 6 E N 3.202 123.382 120.200 -0.033 0.000 2.512 6 E HA -0.152 4.165 4.350 -0.056 0.000 0.195 6 E C 1.105 177.688 176.600 -0.028 0.000 1.083 6 E CA 1.196 57.573 56.400 -0.037 0.000 0.873 6 E CB -0.022 29.663 29.700 -0.025 0.000 0.897 6 E HN 0.484 8.830 8.360 -0.023 0.000 0.514 7 E N 0.602 120.791 120.200 -0.018 0.000 2.028 7 E HA -0.396 3.965 4.350 0.019 0.000 0.191 7 E C 1.780 178.383 176.600 0.006 0.000 0.988 7 E CA 2.939 59.343 56.400 0.007 0.000 0.799 7 E CB -0.168 29.544 29.700 0.018 0.000 0.755 7 E HN 0.281 8.540 8.360 -0.020 0.089 0.447 8 Q N -1.651 118.122 119.800 -0.045 0.000 2.197 8 Q HA -0.312 4.042 4.340 0.023 0.000 0.207 8 Q C 2.694 178.571 176.000 -0.206 0.000 0.984 8 Q CA 2.767 58.497 55.803 -0.121 0.000 0.869 8 Q CB -0.377 28.199 28.738 -0.269 0.000 0.906 8 Q HN 0.018 8.255 8.270 -0.055 0.000 0.426 9 I N -1.454 119.018 120.570 -0.164 0.000 2.127 9 I HA -0.492 3.577 4.170 -0.167 0.000 0.241 9 I C 1.386 177.537 176.117 0.057 0.000 1.075 9 I CA 3.454 64.698 61.300 -0.094 0.000 1.334 9 I CB -0.709 37.245 38.000 -0.076 0.000 1.040 9 I HN -0.056 8.050 8.210 -0.133 0.024 0.405 10 A N -0.284 122.577 122.820 0.069 0.000 1.865 10 A HA -0.425 3.967 4.320 0.120 0.000 0.217 10 A C 2.059 179.756 177.584 0.188 0.000 1.191 10 A CA 3.316 55.423 52.037 0.116 0.000 0.623 10 A CB -1.076 17.974 19.000 0.083 0.000 0.826 10 A HN -0.517 7.651 8.150 0.030 0.000 0.444 11 E N -1.285 119.041 120.200 0.211 0.000 2.097 11 E HA -0.340 4.140 4.350 0.216 0.000 0.196 11 E C 2.688 179.534 176.600 0.410 0.000 1.000 11 E CA 2.660 59.232 56.400 0.285 0.000 0.804 11 E CB -0.490 29.391 29.700 0.302 0.000 0.740 11 E HN -0.370 8.086 8.360 0.160 0.000 0.454 12 F N -1.131 118.908 119.950 0.149 0.000 2.146 12 F HA -0.248 4.397 4.527 0.197 0.000 0.298 12 F C 2.177 178.140 175.800 0.273 0.000 1.096 12 F CA 2.060 60.177 58.000 0.194 0.000 1.275 12 F CB -0.649 38.449 39.000 0.163 0.000 1.008 12 F HN -0.141 8.512 8.300 0.587 0.000 0.480 13 K N -0.500 120.178 120.400 0.463 0.000 2.009 13 K HA -0.474 4.224 4.320 0.629 0.000 0.210 13 K C 2.324 179.134 176.600 0.351 0.000 1.049 13 K CA 4.147 60.706 56.287 0.454 0.000 0.929 13 K CB -0.384 32.326 32.500 0.351 0.000 0.714 13 K HN -0.517 7.976 8.250 0.406 0.000 0.440 14 E N -1.522 118.837 120.200 0.264 0.000 2.070 14 E HA -0.353 4.095 4.350 0.163 0.000 0.197 14 E C 2.446 179.156 176.600 0.183 0.000 1.004 14 E CA 2.805 59.319 56.400 0.190 0.000 0.805 14 E CB -0.476 29.318 29.700 0.157 0.000 0.744 14 E HN -0.188 8.330 8.360 0.262 0.000 0.451 15 A N -1.078 121.875 122.820 0.222 0.000 1.865 15 A HA -0.244 4.198 4.320 0.204 0.000 0.217 15 A C 2.148 179.906 177.584 0.290 0.000 1.191 15 A CA 2.882 55.062 52.037 0.239 0.000 0.623 15 A CB -0.687 18.437 19.000 0.207 0.000 0.826 15 A HN -0.246 8.050 8.150 0.245 0.000 0.444 16 F N -0.755 119.243 119.950 0.078 0.000 2.075 16 F HA -0.416 3.934 4.527 -0.295 0.000 0.297 16 F C 1.793 177.502 175.800 -0.152 0.000 1.113 16 F CA 2.873 60.776 58.000 -0.162 0.000 1.218 16 F CB 0.211 38.976 39.000 -0.392 0.000 0.984 16 F HN -0.509 8.028 8.300 0.394 0.000 0.472 17 S N -1.114 114.567 115.700 -0.031 0.000 2.419 17 S HA -0.364 3.982 4.470 -0.208 0.000 0.235 17 S C 1.295 175.816 174.600 -0.132 0.000 1.019 17 S CA 3.492 61.638 58.200 -0.090 0.000 0.982 17 S CB -0.280 62.965 63.200 0.075 0.000 0.789 17 S HN 0.060 8.493 8.310 0.204 0.000 0.490 18 L N -0.589 120.590 121.223 -0.073 0.000 2.042 18 L HA -0.258 4.007 4.340 -0.126 0.000 0.210 18 L C 1.343 178.046 176.870 -0.279 0.000 1.076 18 L CA 2.818 57.574 54.840 -0.140 0.000 0.749 18 L CB 0.085 42.075 42.059 -0.114 0.000 0.893 18 L HN -0.703 7.502 8.230 0.012 0.032 0.432 19 F N -2.832 116.881 119.950 -0.396 0.000 2.128 19 F HA -0.161 4.175 4.527 -0.319 0.000 0.295 19 F C 0.463 175.988 175.800 -0.458 0.000 1.100 19 F CA 3.763 61.488 58.000 -0.460 0.000 1.260 19 F CB 0.446 39.019 39.000 -0.711 0.000 1.009 19 F HN -0.753 7.584 8.300 0.061 0.000 0.476 20 D N -1.721 118.433 120.400 -0.410 0.000 2.508 20 D HA 0.100 4.721 4.640 -0.316 -0.170 0.224 20 D C 0.049 176.220 176.300 -0.214 0.000 1.171 20 D CA 0.573 54.338 54.000 -0.392 0.000 1.006 20 D CB -1.349 39.060 40.800 -0.652 0.000 1.073 20 D HN -0.567 7.466 8.370 -0.562 0.000 0.513 21 K N 2.734 123.041 120.400 -0.155 0.000 2.031 21 K HA -0.231 4.034 4.320 -0.091 0.000 0.205 21 K C 1.348 177.907 176.600 -0.068 0.000 1.049 21 K CA 1.791 58.018 56.287 -0.100 0.000 0.939 21 K CB 0.022 32.467 32.500 -0.092 0.000 0.717 21 K HN -0.367 7.921 8.250 -0.161 -0.134 0.438 22 D N -1.083 119.277 120.400 -0.068 0.000 2.149 22 D HA -0.224 4.399 4.640 -0.029 0.000 0.194 22 D C 1.442 177.732 176.300 -0.016 0.000 1.001 22 D CA 2.039 56.016 54.000 -0.038 0.000 0.849 22 D CB 0.035 40.812 40.800 -0.037 0.000 0.939 22 D HN -0.483 7.835 8.370 -0.087 0.000 0.449 23 G N -2.086 106.703 108.800 -0.019 0.000 2.176 23 G HA2 -0.428 3.556 3.960 0.041 0.000 0.253 23 G HA3 -0.428 3.556 3.960 0.040 0.000 0.253 23 G C 0.272 175.217 174.900 0.074 0.000 0.979 23 G CA 0.677 45.797 45.100 0.033 0.000 0.641 23 G HN 0.318 8.555 8.290 -0.062 0.016 0.530 24 D N -0.610 119.821 120.400 0.051 0.000 2.218 24 D HA -0.186 4.503 4.640 0.082 0.000 0.204 24 D C 1.022 177.407 176.300 0.141 0.000 0.976 24 D CA 0.026 54.072 54.000 0.077 0.000 0.853 24 D CB -0.826 40.001 40.800 0.045 0.000 0.939 24 D HN -0.129 8.177 8.370 0.016 0.073 0.481 25 G N -0.909 107.989 108.800 0.164 0.000 2.225 25 G HA2 -0.303 3.993 3.960 0.384 0.000 0.264 25 G HA3 -0.303 3.949 3.960 0.487 0.000 0.264 25 G C -1.031 174.050 174.900 0.301 0.000 1.060 25 G CA 0.220 45.536 45.100 0.360 0.000 0.833 25 G HN 0.149 8.447 8.290 0.066 0.032 0.498 26 T N -3.180 111.444 114.554 0.117 0.000 3.078 26 T HA 0.352 4.938 4.350 0.135 -0.155 0.328 26 T C -0.880 173.816 174.700 -0.006 0.000 0.987 26 T CA -1.356 60.795 62.100 0.084 0.000 1.049 26 T CB 1.076 69.989 68.868 0.076 0.000 1.011 26 T HN -0.261 8.319 8.240 0.033 -0.320 0.463 27 I N 8.265 128.811 120.570 -0.040 0.000 2.347 27 I HA 0.031 4.290 4.170 -0.123 -0.163 0.294 27 I C -0.355 175.752 176.117 -0.017 0.000 1.090 27 I CA 0.003 61.246 61.300 -0.096 0.000 1.314 27 I CB -0.435 37.433 38.000 -0.220 0.000 1.423 27 I HN 0.603 8.732 8.210 0.016 0.091 0.503 28 T N 7.619 122.166 114.554 -0.012 0.000 2.944 28 T HA 0.475 4.836 4.350 0.019 0.000 0.284 28 T C 1.023 175.730 174.700 0.011 0.000 1.010 28 T CA -2.669 59.436 62.100 0.008 0.000 1.025 28 T CB 2.093 70.965 68.868 0.007 0.000 1.079 28 T HN 0.007 8.230 8.240 -0.028 0.000 0.516 29 T N 1.487 116.051 114.554 0.018 0.000 2.685 29 T HA -0.379 3.987 4.350 0.027 0.000 0.268 29 T C 1.621 176.328 174.700 0.012 0.000 1.034 29 T CA 3.615 65.727 62.100 0.019 0.000 1.149 29 T CB -0.104 68.775 68.868 0.018 0.000 0.860 29 T HN 0.300 8.551 8.240 0.019 0.000 0.449 30 K N 0.350 120.753 120.400 0.005 0.000 2.097 30 K HA -0.287 4.032 4.320 -0.001 0.000 0.205 30 K C 1.828 178.423 176.600 -0.008 0.000 1.050 30 K CA 3.050 59.336 56.287 -0.002 0.000 0.938 30 K CB -0.377 32.121 32.500 -0.003 0.000 0.718 30 K HN -0.281 7.961 8.250 0.006 0.012 0.442 31 E N 0.983 121.176 120.200 -0.012 0.000 2.077 31 E HA -0.294 4.037 4.350 -0.033 0.000 0.193 31 E C 2.329 178.918 176.600 -0.018 0.000 0.989 31 E CA 2.872 59.257 56.400 -0.025 0.000 0.800 31 E CB -0.162 29.515 29.700 -0.039 0.000 0.746 31 E HN -0.660 7.601 8.360 -0.008 0.094 0.452 32 L N -1.926 119.302 121.223 0.008 0.000 2.042 32 L HA -0.282 4.070 4.340 0.019 0.000 0.210 32 L C 2.435 179.305 176.870 -0.001 0.000 1.076 32 L CA 2.862 57.714 54.840 0.021 0.000 0.749 32 L CB -1.314 40.777 42.059 0.053 0.000 0.893 32 L HN -0.638 7.601 8.230 0.015 0.000 0.432 33 G N -1.899 106.900 108.800 -0.002 0.000 2.514 33 G HA2 -0.427 3.531 3.960 -0.004 0.000 0.217 33 G HA3 -0.427 3.566 3.960 -0.006 -0.036 0.217 33 G C 1.354 176.243 174.900 -0.018 0.000 1.198 33 G CA 2.683 47.779 45.100 -0.007 0.000 0.780 33 G HN -0.130 8.080 8.290 0.002 0.081 0.565 34 T N 2.331 116.870 114.554 -0.024 0.000 2.746 34 T HA -0.359 3.974 4.350 -0.028 0.000 0.267 34 T C 2.078 176.751 174.700 -0.044 0.000 1.039 34 T CA 3.832 65.912 62.100 -0.032 0.000 1.142 34 T CB -0.355 68.493 68.868 -0.034 0.000 0.866 34 T HN -0.181 8.046 8.240 -0.021 0.000 0.444 35 V N 3.350 123.230 119.914 -0.056 0.000 2.252 35 V HA -0.520 3.546 4.120 -0.090 0.000 0.249 35 V C 2.013 178.067 176.094 -0.066 0.000 1.056 35 V CA 4.405 66.657 62.300 -0.080 0.000 1.022 35 V CB -0.505 31.251 31.823 -0.111 0.000 0.641 35 V HN -0.154 8.006 8.190 -0.051 0.000 0.445 36 M N -2.058 117.513 119.600 -0.047 0.000 2.149 36 M HA -0.503 3.952 4.480 -0.042 0.000 0.261 36 M C 2.248 178.529 176.300 -0.032 0.000 1.064 36 M CA 3.938 59.217 55.300 -0.036 0.000 1.102 36 M CB -0.310 32.277 32.600 -0.021 0.000 1.369 36 M HN -0.264 8.002 8.290 -0.039 0.000 0.408 37 R N -0.039 120.443 120.500 -0.030 0.000 2.080 37 R HA -0.265 4.186 4.340 -0.022 -0.124 0.236 37 R C 2.907 179.189 176.300 -0.030 0.000 1.137 37 R CA 2.849 58.934 56.100 -0.026 0.000 0.943 37 R CB -0.420 29.866 30.300 -0.023 0.000 0.846 37 R HN -0.102 8.068 8.270 -0.030 0.082 0.431 38 S N -0.041 115.637 115.700 -0.037 0.000 2.402 38 S HA -0.290 4.160 4.470 -0.033 0.000 0.233 38 S C 1.705 176.281 174.600 -0.039 0.000 1.030 38 S CA 2.773 60.950 58.200 -0.039 0.000 1.003 38 S CB -0.176 62.995 63.200 -0.048 0.000 0.813 38 S HN -0.190 8.095 8.310 -0.041 0.000 0.477 39 L N -2.146 119.052 121.223 -0.042 0.000 2.221 39 L HA 0.063 4.379 4.340 -0.040 0.000 0.202 39 L C 0.769 177.621 176.870 -0.031 0.000 1.074 39 L CA 0.983 55.799 54.840 -0.040 0.000 0.795 39 L CB 1.233 43.262 42.059 -0.049 0.000 0.960 39 L HN -0.782 7.394 8.230 -0.045 0.027 0.458 40 G N -2.943 105.840 108.800 -0.028 0.000 2.481 40 G HA2 -0.142 3.805 3.960 -0.021 0.000 0.234 40 G HA3 -0.142 3.805 3.960 -0.021 0.000 0.234 40 G C -1.941 172.948 174.900 -0.019 0.000 2.038 40 G CA -0.126 44.960 45.100 -0.022 0.000 0.899 40 G HN -0.208 8.064 8.290 -0.030 0.000 0.543 41 Q N -0.836 118.952 119.800 -0.019 0.000 2.309 41 Q HA 0.255 4.587 4.340 -0.013 0.000 0.273 41 Q C -2.016 173.976 176.000 -0.013 0.000 1.040 41 Q CA -1.490 54.304 55.803 -0.015 0.000 0.834 41 Q CB 4.439 33.168 28.738 -0.015 0.000 1.345 41 Q HN 0.051 8.222 8.270 -0.021 0.086 0.414 42 N N 1.584 120.278 118.700 -0.010 0.000 3.044 42 N HA 0.261 4.996 4.740 -0.009 0.000 0.254 42 N C -1.785 173.722 175.510 -0.005 0.000 1.253 42 N CA -2.496 50.549 53.050 -0.008 0.000 0.944 42 N CB -0.303 38.180 38.487 -0.008 0.000 1.217 42 N HN 0.162 8.536 8.380 -0.009 0.000 0.498 43 P HA 0.248 4.668 4.420 0.000 0.000 0.274 43 P C -0.998 176.303 177.300 0.002 0.000 1.246 43 P CA -0.446 62.654 63.100 0.000 0.000 0.795 43 P CB 1.370 33.072 31.700 0.003 0.000 1.006 44 T N -3.658 110.898 114.554 0.004 0.000 2.875 44 T HA 0.199 4.551 4.350 0.003 0.000 0.284 44 T C 1.291 175.995 174.700 0.007 0.000 0.995 44 T CA -1.971 60.132 62.100 0.004 0.000 1.060 44 T CB 2.267 71.138 68.868 0.004 0.000 0.967 44 T HN 0.007 8.250 8.240 0.004 0.000 0.476 45 E N 5.742 125.946 120.200 0.006 0.000 2.085 45 E HA -0.466 3.889 4.350 0.009 0.000 0.194 45 E C 1.476 178.082 176.600 0.010 0.000 0.994 45 E CA 2.735 59.139 56.400 0.008 0.000 0.801 45 E CB -0.728 28.976 29.700 0.006 0.000 0.743 45 E HN 0.686 9.049 8.360 0.005 0.000 0.453 46 A N -0.915 121.911 122.820 0.009 0.000 1.858 46 A HA -0.286 4.041 4.320 0.011 0.000 0.216 46 A C 2.238 179.830 177.584 0.013 0.000 1.190 46 A CA 2.931 54.974 52.037 0.010 0.000 0.617 46 A CB -0.726 18.279 19.000 0.009 0.000 0.827 46 A HN 0.113 8.268 8.150 0.008 0.000 0.443 47 E N -1.070 119.137 120.200 0.012 0.000 2.106 47 E HA -0.319 4.040 4.350 0.015 0.000 0.192 47 E C 2.604 179.215 176.600 0.019 0.000 0.984 47 E CA 2.477 58.886 56.400 0.014 0.000 0.806 47 E CB -0.198 29.509 29.700 0.012 0.000 0.750 47 E HN -0.393 7.973 8.360 0.010 0.000 0.458 48 L N -3.121 118.114 121.223 0.019 0.000 2.127 48 L HA -0.239 4.117 4.340 0.028 0.000 0.211 48 L C 1.725 178.611 176.870 0.027 0.000 1.089 48 L CA 2.759 57.613 54.840 0.024 0.000 0.757 48 L CB -0.256 41.815 42.059 0.020 0.000 0.899 48 L HN -0.212 8.027 8.230 0.015 0.000 0.434 49 Q N -1.670 118.144 119.800 0.022 0.000 2.008 49 Q HA -0.222 4.133 4.340 0.026 0.000 0.196 49 Q C 1.916 177.930 176.000 0.025 0.000 0.973 49 Q CA 2.702 58.519 55.803 0.023 0.000 0.826 49 Q CB 0.525 29.274 28.738 0.019 0.000 0.894 49 Q HN -0.701 7.457 8.270 0.019 0.123 0.439 50 D N 0.284 120.697 120.400 0.022 0.000 2.149 50 D HA -0.296 4.356 4.640 0.021 0.000 0.198 50 D C 2.488 178.803 176.300 0.024 0.000 0.990 50 D CA 3.542 57.554 54.000 0.021 0.000 0.839 50 D CB 0.089 40.900 40.800 0.018 0.000 0.948 50 D HN -0.470 7.912 8.370 0.019 0.000 0.460 51 M N -3.806 115.810 119.600 0.027 0.000 2.358 51 M HA -0.221 4.275 4.480 0.027 0.000 0.264 51 M C 0.994 177.315 176.300 0.035 0.000 1.064 51 M CA 3.141 58.459 55.300 0.031 0.000 1.093 51 M CB 0.153 32.774 32.600 0.034 0.000 1.401 51 M HN -0.384 7.921 8.290 0.026 0.000 0.440 52 I N -1.102 119.490 120.570 0.037 0.000 2.512 52 I HA -0.104 4.091 4.170 0.042 0.000 0.247 52 I C 1.774 177.910 176.117 0.031 0.000 1.094 52 I CA 0.334 61.658 61.300 0.040 0.000 1.427 52 I CB -0.170 37.858 38.000 0.047 0.000 1.149 52 I HN -0.469 7.607 8.210 0.034 0.154 0.438 53 N N -0.753 117.964 118.700 0.029 0.000 2.443 53 N HA -0.311 4.445 4.740 0.026 0.000 0.184 53 N C 0.925 176.449 175.510 0.023 0.000 1.037 53 N CA 3.038 56.103 53.050 0.025 0.000 0.896 53 N CB 0.296 38.797 38.487 0.023 0.000 0.959 53 N HN -0.157 8.240 8.380 0.029 0.000 0.442 54 E N -1.644 118.570 120.200 0.024 0.000 2.147 54 E HA -0.298 4.066 4.350 0.024 0.000 0.199 54 E C 1.391 178.005 176.600 0.023 0.000 1.005 54 E CA 2.298 58.712 56.400 0.024 0.000 0.810 54 E CB -0.302 29.415 29.700 0.027 0.000 0.736 54 E HN -0.744 7.591 8.360 0.025 0.040 0.460 55 V N -2.872 117.054 119.914 0.019 0.000 2.436 55 V HA -0.083 4.045 4.120 0.014 0.000 0.240 55 V C 0.467 176.569 176.094 0.012 0.000 1.040 55 V CA 1.194 63.502 62.300 0.012 0.000 1.052 55 V CB 0.647 32.468 31.823 -0.003 0.000 0.707 55 V HN -0.538 7.648 8.190 0.019 0.016 0.469 56 D N -0.503 119.907 120.400 0.017 0.000 2.346 56 D HA -0.225 4.428 4.640 0.020 0.000 0.267 56 D C -0.090 176.222 176.300 0.020 0.000 1.320 56 D CA 0.215 54.228 54.000 0.022 0.000 0.951 56 D CB 0.526 41.345 40.800 0.031 0.000 1.079 56 D HN -0.717 7.664 8.370 0.020 0.000 0.509 57 A N 7.181 130.011 122.820 0.017 0.000 1.858 57 A HA -0.321 4.008 4.320 0.014 0.000 0.216 57 A C 0.814 178.408 177.584 0.016 0.000 1.190 57 A CA 2.884 54.930 52.037 0.014 0.000 0.617 57 A CB -0.103 18.903 19.000 0.011 0.000 0.827 57 A HN -0.027 8.132 8.150 0.015 0.000 0.443 58 D N -3.056 117.354 120.400 0.017 0.000 2.182 58 D HA -0.227 4.423 4.640 0.015 0.000 0.201 58 D C 0.954 177.265 176.300 0.020 0.000 0.986 58 D CA 0.471 54.482 54.000 0.018 0.000 0.847 58 D CB -1.032 39.780 40.800 0.020 0.000 0.942 58 D HN -0.026 8.355 8.370 0.019 0.000 0.467 59 G N -0.897 107.916 108.800 0.022 0.000 2.298 59 G HA2 -0.381 3.794 3.960 0.025 0.000 0.287 59 G HA3 -0.381 3.591 3.960 0.020 0.000 0.287 59 G C -0.055 174.859 174.900 0.023 0.000 1.075 59 G CA 0.439 45.552 45.100 0.023 0.000 0.960 59 G HN 0.022 8.313 8.290 0.024 0.014 0.502 60 N N -0.581 118.135 118.700 0.027 0.000 2.376 60 N HA -0.157 4.597 4.740 0.024 0.000 0.177 60 N C 1.102 176.629 175.510 0.028 0.000 1.024 60 N CA 1.127 54.194 53.050 0.027 0.000 0.893 60 N CB 0.648 39.153 38.487 0.031 0.000 0.980 60 N HN -0.351 8.231 8.380 0.030 -0.183 0.439 61 G N -0.828 107.991 108.800 0.032 0.000 2.659 61 G HA2 -0.300 3.680 3.960 0.032 0.000 0.212 61 G HA3 -0.300 3.677 3.960 0.028 0.000 0.212 61 G C -0.658 174.264 174.900 0.038 0.000 1.226 61 G CA 0.013 45.133 45.100 0.032 0.000 0.739 61 G HN -0.323 8.148 8.290 0.034 -0.161 0.528 62 T N 2.094 116.672 114.554 0.039 0.000 2.784 62 T HA -0.140 4.347 4.350 0.040 -0.113 0.291 62 T C -0.389 174.351 174.700 0.065 0.000 0.942 62 T CA 0.706 62.834 62.100 0.046 0.000 1.161 62 T CB -0.176 68.719 68.868 0.045 0.000 0.885 62 T HN -0.595 7.594 8.240 0.036 0.072 0.534 63 I N 8.270 128.888 120.570 0.080 0.000 2.307 63 I HA 0.119 4.510 4.170 0.112 -0.154 0.287 63 I C -0.672 175.547 176.117 0.170 0.000 1.054 63 I CA -2.811 58.563 61.300 0.123 0.000 1.218 63 I CB -1.426 36.664 38.000 0.150 0.000 1.398 63 I HN 0.584 8.713 8.210 0.063 0.118 0.475 64 D N 7.485 127.984 120.400 0.165 0.000 2.372 64 D HA 0.190 5.158 4.640 0.227 -0.191 0.243 64 D C 1.137 177.575 176.300 0.230 0.000 1.297 64 D CA 0.978 55.098 54.000 0.200 0.000 0.958 64 D CB 2.093 42.980 40.800 0.146 0.000 1.114 64 D HN 0.110 8.919 8.370 0.129 -0.362 0.496 65 F N 0.702 120.646 119.950 -0.011 0.000 2.043 65 F HA -0.174 3.748 4.527 -1.008 0.000 0.297 65 F C -0.893 174.760 175.800 -0.245 0.000 1.121 65 F CA 5.047 62.787 58.000 -0.433 0.000 1.199 65 F CB -2.189 36.526 39.000 -0.475 0.000 0.968 65 F HN 0.144 8.615 8.300 0.285 0.000 0.478 66 P HA -0.210 4.282 4.420 0.121 0.000 0.217 66 P C 1.642 178.997 177.300 0.090 0.000 1.150 66 P CA 2.618 65.782 63.100 0.107 0.000 0.832 66 P CB -0.746 30.989 31.700 0.057 0.000 0.787 67 E N -0.890 119.373 120.200 0.104 0.000 2.110 67 E HA -0.305 4.076 4.350 0.051 0.000 0.193 67 E C 2.189 178.841 176.600 0.087 0.000 0.988 67 E CA 3.073 59.526 56.400 0.088 0.000 0.804 67 E CB -0.686 29.075 29.700 0.101 0.000 0.745 67 E HN -0.210 8.205 8.360 0.121 0.018 0.458 68 F N 1.310 121.268 119.950 0.012 0.000 2.187 68 F HA -0.221 4.271 4.527 -0.058 0.000 0.295 68 F C 1.149 176.924 175.800 -0.040 0.000 1.091 68 F CA 3.422 61.410 58.000 -0.020 0.000 1.308 68 F CB 0.414 39.455 39.000 0.069 0.000 1.030 68 F HN -0.369 8.101 8.300 0.284 0.000 0.487 69 L N -1.699 119.543 121.223 0.032 0.000 2.079 69 L HA -0.449 3.843 4.340 -0.080 0.000 0.210 69 L C 2.008 178.835 176.870 -0.072 0.000 1.081 69 L CA 3.411 58.247 54.840 -0.007 0.000 0.752 69 L CB -0.901 41.251 42.059 0.156 0.000 0.896 69 L HN -0.438 7.877 8.230 0.142 0.000 0.433 70 T N 0.503 115.028 114.554 -0.048 0.000 2.595 70 T HA -0.428 3.905 4.350 -0.028 0.000 0.264 70 T C 1.973 176.599 174.700 -0.123 0.000 1.058 70 T CA 4.741 66.808 62.100 -0.055 0.000 1.166 70 T CB -0.259 68.596 68.868 -0.022 0.000 0.863 70 T HN -0.055 8.171 8.240 -0.011 0.008 0.415 71 M N 1.738 121.221 119.600 -0.195 0.000 2.270 71 M HA -0.575 3.823 4.480 -0.137 0.000 0.254 71 M C 1.419 177.578 176.300 -0.235 0.000 1.072 71 M CA 3.677 58.831 55.300 -0.243 0.000 1.077 71 M CB 0.031 32.395 32.600 -0.394 0.000 1.288 71 M HN -0.373 7.815 8.290 -0.169 0.000 0.424 72 M N -4.577 114.816 119.600 -0.345 0.000 2.102 72 M HA -0.086 4.299 4.480 -0.158 0.000 0.259 72 M C 2.057 178.316 176.300 -0.069 0.000 1.083 72 M CA 1.811 56.977 55.300 -0.223 0.000 1.141 72 M CB -0.430 31.976 32.600 -0.324 0.000 1.318 72 M HN -0.720 7.263 8.290 -0.512 0.000 0.421 73 A N -2.229 120.539 122.820 -0.086 0.000 1.843 73 A HA -0.169 4.184 4.320 0.055 0.000 0.213 73 A C 1.652 179.243 177.584 0.011 0.000 1.202 73 A CA 1.884 53.922 52.037 0.001 0.000 0.607 73 A CB -0.189 18.819 19.000 0.013 0.000 0.847 73 A HN -0.498 7.555 8.150 -0.162 0.000 0.445 74 R N -4.322 116.169 120.500 -0.015 0.000 2.087 74 R HA 0.024 4.340 4.340 -0.041 0.000 0.216 74 R C -0.719 175.564 176.300 -0.029 0.000 1.114 74 R CA 0.393 56.477 56.100 -0.027 0.000 1.002 74 R CB 1.332 31.619 30.300 -0.021 0.000 0.903 74 R HN -0.531 7.724 8.270 -0.026 0.000 0.445 75 K N -1.844 118.540 120.400 -0.027 0.000 6.462 75 K HA -0.383 3.918 4.320 -0.032 0.000 0.732 75 K C -2.472 174.120 176.600 -0.014 0.000 2.476 75 K CA 0.128 56.404 56.287 -0.017 0.000 1.838 75 K CB 0.098 32.608 32.500 0.017 0.000 2.513 75 K HN -0.101 7.998 8.250 -0.040 0.128 0.198 76 M N -0.906 118.687 119.600 -0.011 0.000 4.046 76 M HA -0.405 4.266 4.480 -0.001 -0.191 0.157 76 M C -1.265 175.032 176.300 -0.006 0.000 1.532 76 M CA 0.973 56.271 55.300 -0.004 0.000 1.097 76 M CB 0.258 32.858 32.600 0.000 0.000 1.346 76 M HN 0.206 8.485 8.290 -0.018 0.000 0.191 77 K N 6.157 126.557 120.400 0.000 0.000 2.315 77 K HA -0.192 4.129 4.320 0.002 0.000 0.281 77 K C -0.939 175.662 176.600 0.001 0.000 1.086 77 K CA 1.164 57.453 56.287 0.003 0.000 1.042 77 K CB 0.126 32.633 32.500 0.011 0.000 0.949 77 K HN 0.326 8.577 8.250 0.003 0.000 0.450 78 D N 3.678 124.075 120.400 -0.004 0.000 2.653 78 D HA 0.103 4.740 4.640 -0.005 0.000 0.258 78 D C -0.131 176.163 176.300 -0.011 0.000 1.252 78 D CA -0.617 53.379 54.000 -0.007 0.000 0.777 78 D CB 2.900 43.694 40.800 -0.010 0.000 1.339 78 D HN -0.510 7.856 8.370 -0.005 0.000 0.422 79 T N -1.938 112.609 114.554 -0.012 0.000 2.614 79 T HA -0.232 4.110 4.350 -0.014 0.000 0.263 79 T C 0.734 175.421 174.700 -0.021 0.000 1.055 79 T CA 1.925 64.016 62.100 -0.015 0.000 1.162 79 T CB 0.127 68.987 68.868 -0.015 0.000 0.863 79 T HN 0.067 8.300 8.240 -0.011 0.000 0.414 80 D N 3.518 123.904 120.400 -0.024 0.000 3.085 80 D HA 0.243 4.862 4.640 -0.035 0.000 0.243 80 D C 0.023 176.301 176.300 -0.036 0.000 1.232 80 D CA -0.349 53.632 54.000 -0.032 0.000 0.913 80 D CB -0.778 40.003 40.800 -0.032 0.000 1.108 80 D HN -0.127 8.309 8.370 -0.021 -0.079 0.468 81 S N -0.263 115.418 115.700 -0.032 0.000 2.370 81 S HA -0.354 4.099 4.470 -0.029 0.000 0.226 81 S C 1.655 176.226 174.600 -0.049 0.000 1.033 81 S CA 3.247 61.428 58.200 -0.033 0.000 1.011 81 S CB 0.360 63.546 63.200 -0.023 0.000 0.852 81 S HN -0.425 7.778 8.310 -0.027 0.091 0.457 82 E N 1.261 121.426 120.200 -0.057 0.000 2.160 82 E HA -0.259 4.043 4.350 -0.082 0.000 0.195 82 E C 1.603 178.136 176.600 -0.112 0.000 0.991 82 E CA 2.496 58.846 56.400 -0.083 0.000 0.810 82 E CB -1.123 28.527 29.700 -0.082 0.000 0.742 82 E HN 0.394 8.725 8.360 -0.048 0.000 0.466 83 E N -1.252 118.893 120.200 -0.093 0.000 2.204 83 E HA -0.322 3.960 4.350 -0.114 0.000 0.194 83 E C 1.859 178.396 176.600 -0.105 0.000 0.989 83 E CA 2.189 58.530 56.400 -0.098 0.000 0.824 83 E CB -0.355 29.303 29.700 -0.071 0.000 0.756 83 E HN -0.663 7.632 8.360 -0.073 0.021 0.477 84 E N -0.126 120.022 120.200 -0.087 0.000 2.070 84 E HA -0.300 4.010 4.350 -0.067 0.000 0.197 84 E C 2.013 178.544 176.600 -0.115 0.000 1.004 84 E CA 3.163 59.516 56.400 -0.077 0.000 0.805 84 E CB -0.497 29.176 29.700 -0.046 0.000 0.744 84 E HN -0.671 7.525 8.360 -0.074 0.120 0.451 85 I N -1.871 118.604 120.570 -0.160 0.000 2.264 85 I HA -0.379 3.683 4.170 -0.180 0.000 0.248 85 I C 2.567 178.387 176.117 -0.495 0.000 1.111 85 I CA 3.151 64.272 61.300 -0.298 0.000 1.382 85 I CB -0.806 37.000 38.000 -0.323 0.000 1.060 85 I HN -0.676 7.452 8.210 -0.136 0.000 0.418 86 R N -0.675 119.610 120.500 -0.359 0.000 2.092 86 R HA -0.306 3.822 4.340 -0.353 0.000 0.231 86 R C 2.863 179.067 176.300 -0.159 0.000 1.119 86 R CA 3.802 59.744 56.100 -0.263 0.000 0.970 86 R CB -0.246 29.960 30.300 -0.156 0.000 0.864 86 R HN -0.720 7.293 8.270 -0.263 0.099 0.440 87 E N -0.137 119.976 120.200 -0.145 0.000 2.051 87 E HA -0.305 3.984 4.350 -0.101 0.000 0.192 87 E C 2.225 178.709 176.600 -0.194 0.000 0.991 87 E CA 3.054 59.378 56.400 -0.126 0.000 0.799 87 E CB -0.683 28.961 29.700 -0.093 0.000 0.748 87 E HN -0.060 8.213 8.360 -0.145 0.000 0.449 88 A N -0.157 122.520 122.820 -0.238 0.000 1.908 88 A HA -0.286 3.736 4.320 -0.498 0.000 0.218 88 A C 2.113 179.179 177.584 -0.863 0.000 1.181 88 A CA 3.172 54.927 52.037 -0.470 0.000 0.627 88 A CB -0.532 18.349 19.000 -0.197 0.000 0.818 88 A HN -0.020 8.021 8.150 -0.182 0.000 0.445 89 F N -2.216 117.330 119.950 -0.673 0.000 2.186 89 F HA -0.248 3.938 4.527 -0.569 0.000 0.299 89 F C 2.249 177.828 175.800 -0.368 0.000 1.090 89 F CA 1.367 59.051 58.000 -0.527 0.000 1.307 89 F CB -0.877 37.900 39.000 -0.372 0.000 1.019 89 F HN -0.194 8.062 8.300 -0.073 0.000 0.489 90 R N -0.754 119.689 120.500 -0.095 0.000 2.103 90 R HA -0.302 4.127 4.340 -0.026 -0.105 0.242 90 R C 2.563 178.805 176.300 -0.097 0.000 1.142 90 R CA 2.556 58.611 56.100 -0.074 0.000 0.960 90 R CB -0.898 29.365 30.300 -0.062 0.000 0.858 90 R HN -0.360 7.774 8.270 -0.096 0.079 0.439 91 V N -1.853 117.939 119.914 -0.202 0.000 2.343 91 V HA -0.380 3.725 4.120 -0.025 0.000 0.247 91 V C 2.483 178.607 176.094 0.050 0.000 1.051 91 V CA 3.782 66.011 62.300 -0.118 0.000 1.036 91 V CB -0.422 31.294 31.823 -0.177 0.000 0.654 91 V HN -0.579 7.425 8.190 -0.310 0.000 0.451 92 F N -1.854 118.104 119.950 0.014 0.000 2.049 92 F HA -0.156 4.379 4.527 0.012 0.000 0.288 92 F C 0.679 176.458 175.800 -0.034 0.000 1.141 92 F CA -0.581 57.407 58.000 -0.019 0.000 1.165 92 F CB -0.635 38.316 39.000 -0.082 0.000 1.012 92 F HN -0.739 7.150 8.300 -0.538 0.089 0.475 93 D N -1.010 119.442 120.400 0.088 0.000 2.339 93 D HA -0.141 4.755 4.640 0.029 -0.238 0.256 93 D C 0.445 176.756 176.300 0.018 0.000 1.214 93 D CA -0.194 53.817 54.000 0.020 0.000 0.877 93 D CB 0.630 41.404 40.800 -0.043 0.000 1.111 93 D HN -0.321 8.071 8.370 0.037 0.000 0.478 94 K N 5.815 126.224 120.400 0.015 0.000 2.103 94 K HA -0.130 4.198 4.320 0.013 0.000 0.204 94 K C 1.024 177.628 176.600 0.007 0.000 1.052 94 K CA 1.623 57.914 56.287 0.006 0.000 0.945 94 K CB 0.077 32.567 32.500 -0.017 0.000 0.722 94 K HN -0.115 8.401 8.250 0.009 -0.260 0.443 95 D N -2.606 117.801 120.400 0.011 0.000 2.149 95 D HA -0.069 4.579 4.640 0.014 0.000 0.206 95 D C 0.537 176.857 176.300 0.032 0.000 0.967 95 D CA 0.695 54.707 54.000 0.020 0.000 0.848 95 D CB 0.734 41.548 40.800 0.024 0.000 0.998 95 D HN -0.756 7.789 8.370 0.010 -0.169 0.474 96 G N 0.857 109.682 108.800 0.041 0.000 2.623 96 G HA2 -0.385 3.697 3.960 0.065 0.000 0.281 96 G HA3 -0.385 3.608 3.960 0.055 0.000 0.281 96 G C -0.098 174.851 174.900 0.081 0.000 1.087 96 G CA 0.184 45.320 45.100 0.061 0.000 1.244 96 G HN -0.118 8.544 8.290 0.035 -0.351 0.544 97 N N 0.529 119.288 118.700 0.098 0.000 2.160 97 N HA 0.046 4.857 4.740 0.119 0.000 0.226 97 N C 0.887 176.475 175.510 0.129 0.000 1.256 97 N CA -1.067 52.061 53.050 0.131 0.000 0.890 97 N CB 0.652 39.234 38.487 0.158 0.000 1.116 97 N HN -0.289 8.383 8.380 0.085 -0.240 0.517 98 G N 0.181 109.025 108.800 0.072 0.000 2.298 98 G HA2 -0.439 3.439 3.960 -0.137 0.000 0.287 98 G HA3 -0.439 3.536 3.960 0.025 0.000 0.287 98 G C -1.753 172.880 174.900 -0.444 0.000 1.075 98 G CA 0.658 45.707 45.100 -0.084 0.000 0.960 98 G HN 0.261 8.601 8.290 0.084 0.000 0.502 99 Y N -2.053 118.229 120.300 -0.030 0.000 2.347 99 Y HA 0.040 4.708 4.550 -0.039 -0.141 0.339 99 Y C -1.393 174.462 175.900 -0.074 0.000 1.152 99 Y CA -1.243 56.834 58.100 -0.038 0.000 1.321 99 Y CB 0.888 39.348 38.460 -0.000 0.000 1.137 99 Y HN -0.716 7.604 8.280 -0.022 -0.053 0.486 100 I N 4.950 125.506 120.570 -0.024 0.000 2.308 100 I HA -0.023 4.114 4.170 -0.056 0.000 0.293 100 I C 0.223 176.349 176.117 0.015 0.000 1.078 100 I CA 0.316 61.577 61.300 -0.065 0.000 1.292 100 I CB 0.168 38.042 38.000 -0.210 0.000 1.423 100 I HN 0.482 8.534 8.210 -0.086 0.107 0.493 101 S N 7.975 123.690 115.700 0.026 0.000 2.585 101 S HA -0.012 4.479 4.470 0.035 0.000 0.273 101 S C 0.815 175.423 174.600 0.013 0.000 1.339 101 S CA 0.666 58.881 58.200 0.024 0.000 1.028 101 S CB 0.869 64.076 63.200 0.012 0.000 0.906 101 S HN 0.099 8.732 8.310 0.021 -0.310 0.528 102 A N 4.353 127.179 122.820 0.010 0.000 1.902 102 A HA -0.366 3.951 4.320 -0.005 0.000 0.217 102 A C 1.245 178.834 177.584 0.008 0.000 1.181 102 A CA 3.687 55.725 52.037 0.002 0.000 0.623 102 A CB -0.532 18.468 19.000 0.000 0.000 0.818 102 A HN 0.003 8.160 8.150 0.012 0.000 0.443 103 A N -1.778 121.049 122.820 0.012 0.000 1.908 103 A HA -0.394 3.945 4.320 0.032 0.000 0.218 103 A C 1.995 179.608 177.584 0.048 0.000 1.181 103 A CA 3.050 55.102 52.037 0.024 0.000 0.627 103 A CB -1.091 17.913 19.000 0.007 0.000 0.818 103 A HN 0.466 8.621 8.150 0.007 0.000 0.445 104 E N -1.525 118.694 120.200 0.031 0.000 2.077 104 E HA -0.396 3.987 4.350 0.055 0.000 0.193 104 E C 2.295 178.949 176.600 0.090 0.000 0.989 104 E CA 2.886 59.319 56.400 0.055 0.000 0.800 104 E CB -0.511 29.207 29.700 0.031 0.000 0.746 104 E HN -0.248 8.036 8.360 0.015 0.084 0.452 105 L N -1.242 120.002 121.223 0.035 0.000 2.046 105 L HA -0.362 3.954 4.340 -0.040 0.000 0.208 105 L C 2.129 178.996 176.870 -0.006 0.000 1.077 105 L CA 3.102 57.931 54.840 -0.018 0.000 0.747 105 L CB -0.467 41.555 42.059 -0.062 0.000 0.896 105 L HN -0.378 7.864 8.230 0.021 0.000 0.432 106 R N -1.284 119.229 120.500 0.022 0.000 2.083 106 R HA -0.442 3.896 4.340 -0.004 0.000 0.237 106 R C 2.075 178.406 176.300 0.052 0.000 1.137 106 R CA 3.063 59.178 56.100 0.026 0.000 0.951 106 R CB -0.507 29.813 30.300 0.032 0.000 0.851 106 R HN -0.326 7.961 8.270 0.027 0.000 0.434 107 H N 0.102 119.172 119.070 0.001 0.000 2.321 107 H HA -0.221 4.340 4.556 0.009 0.000 0.300 107 H C 2.635 177.977 175.328 0.023 0.000 1.087 107 H CA 3.772 59.827 56.048 0.013 0.000 1.319 107 H CB 0.145 29.918 29.762 0.019 0.000 1.379 107 H HN -0.142 8.189 8.280 0.197 0.067 0.501 108 V N -0.756 119.239 119.914 0.135 0.000 2.453 108 V HA -0.400 3.783 4.120 0.104 0.000 0.247 108 V C 1.322 177.435 176.094 0.031 0.000 1.048 108 V CA 3.004 65.368 62.300 0.106 0.000 1.049 108 V CB -0.437 31.505 31.823 0.200 0.000 0.672 108 V HN -0.303 7.993 8.190 0.177 0.000 0.457 109 M N -1.246 118.352 119.600 -0.004 0.000 2.086 109 M HA -0.392 4.078 4.480 -0.017 0.000 0.261 109 M C 2.194 178.472 176.300 -0.037 0.000 1.067 109 M CA 4.292 59.576 55.300 -0.025 0.000 1.116 109 M CB -0.059 32.517 32.600 -0.040 0.000 1.348 109 M HN -0.764 7.526 8.290 -0.000 0.000 0.407 110 T N 0.431 114.948 114.554 -0.062 0.000 2.833 110 T HA -0.482 3.953 4.350 -0.062 -0.122 0.269 110 T C 1.536 176.172 174.700 -0.107 0.000 1.054 110 T CA 4.118 66.164 62.100 -0.089 0.000 1.135 110 T CB -0.442 68.356 68.868 -0.116 0.000 0.869 110 T HN -0.109 8.096 8.240 -0.058 0.000 0.466 111 N N 0.785 119.411 118.700 -0.123 0.000 2.094 111 N HA -0.289 4.375 4.740 -0.127 0.000 0.191 111 N C 1.335 176.821 175.510 -0.040 0.000 1.023 111 N CA 2.826 55.821 53.050 -0.092 0.000 0.857 111 N CB 0.026 38.484 38.487 -0.049 0.000 1.013 111 N HN -0.571 7.616 8.380 -0.124 0.118 0.426 112 L N -1.120 120.090 121.223 -0.021 0.000 1.970 112 L HA -0.176 4.164 4.340 -0.000 0.000 0.212 112 L C 0.959 177.819 176.870 -0.017 0.000 1.071 112 L CA 1.687 56.522 54.840 -0.009 0.000 0.751 112 L CB 0.548 42.607 42.059 -0.001 0.000 0.889 112 L HN -0.599 7.619 8.230 -0.021 0.000 0.432 113 G N -4.921 103.864 108.800 -0.025 0.000 2.519 113 G HA2 -0.148 3.871 3.960 -0.033 0.000 0.229 113 G HA3 -0.148 3.800 3.960 -0.019 0.000 0.229 113 G C -1.230 173.657 174.900 -0.022 0.000 1.333 113 G CA -0.471 44.614 45.100 -0.025 0.000 0.939 113 G HN -0.655 7.617 8.290 -0.029 0.000 0.501 114 E N 0.231 120.414 120.200 -0.027 0.000 2.761 114 E HA 0.171 4.509 4.350 -0.020 0.000 0.266 114 E C -1.132 175.451 176.600 -0.027 0.000 1.097 114 E CA -0.764 55.622 56.400 -0.023 0.000 0.773 114 E CB 1.529 31.217 29.700 -0.020 0.000 1.453 114 E HN -0.197 8.143 8.360 -0.034 0.000 0.388 115 K N 3.801 124.186 120.400 -0.025 0.000 2.167 115 K HA -0.092 4.213 4.320 -0.026 0.000 0.275 115 K C -0.434 176.155 176.600 -0.018 0.000 1.103 115 K CA 0.178 56.452 56.287 -0.023 0.000 0.963 115 K CB -0.819 31.669 32.500 -0.020 0.000 1.243 115 K HN 0.076 8.312 8.250 -0.023 0.000 0.407 116 L N 4.099 125.310 121.223 -0.019 0.000 2.346 116 L HA 0.300 4.630 4.340 -0.016 0.000 0.274 116 L C 0.225 177.085 176.870 -0.017 0.000 1.007 116 L CA -1.221 53.608 54.840 -0.018 0.000 0.818 116 L CB 2.265 44.312 42.059 -0.021 0.000 1.284 116 L HN -0.305 7.911 8.230 -0.022 0.000 0.424 117 T N -0.871 113.674 114.554 -0.015 0.000 2.708 117 T HA -0.144 4.200 4.350 -0.010 0.000 0.271 117 T C 0.918 175.609 174.700 -0.014 0.000 0.985 117 T CA -0.429 61.664 62.100 -0.013 0.000 1.229 117 T CB 0.678 69.539 68.868 -0.012 0.000 0.934 117 T HN 0.206 8.437 8.240 -0.014 0.000 0.522 118 D N 4.124 124.517 120.400 -0.012 0.000 2.263 118 D HA -0.385 4.245 4.640 -0.016 0.000 0.208 118 D C 1.864 178.156 176.300 -0.014 0.000 0.971 118 D CA 2.415 56.408 54.000 -0.012 0.000 0.867 118 D CB -0.067 40.731 40.800 -0.004 0.000 0.929 118 D HN 0.420 8.785 8.370 -0.009 0.000 0.492 119 E N -1.237 118.956 120.200 -0.012 0.000 2.219 119 E HA -0.384 3.960 4.350 -0.011 0.000 0.198 119 E C 2.045 178.635 176.600 -0.016 0.000 0.998 119 E CA 2.403 58.796 56.400 -0.012 0.000 0.818 119 E CB -0.835 28.859 29.700 -0.010 0.000 0.741 119 E HN 0.342 8.659 8.360 -0.010 0.037 0.477 120 E N -1.428 118.760 120.200 -0.020 0.000 2.106 120 E HA -0.238 4.099 4.350 -0.022 0.000 0.192 120 E C 2.308 178.889 176.600 -0.031 0.000 0.984 120 E CA 1.464 57.849 56.400 -0.024 0.000 0.806 120 E CB -0.559 29.126 29.700 -0.026 0.000 0.750 120 E HN -0.692 7.624 8.360 -0.019 0.032 0.458 121 V N 0.182 120.076 119.914 -0.033 0.000 2.255 121 V HA -0.585 3.503 4.120 -0.053 0.000 0.247 121 V C 1.615 177.689 176.094 -0.034 0.000 1.051 121 V CA 4.513 66.789 62.300 -0.041 0.000 1.018 121 V CB -0.255 31.545 31.823 -0.039 0.000 0.641 121 V HN -0.501 7.575 8.190 -0.029 0.097 0.445 122 D N -1.753 118.633 120.400 -0.023 0.000 2.158 122 D HA -0.424 4.207 4.640 -0.015 0.000 0.197 122 D C 1.833 178.123 176.300 -0.018 0.000 0.995 122 D CA 3.578 57.568 54.000 -0.017 0.000 0.846 122 D CB -0.018 40.775 40.800 -0.011 0.000 0.941 122 D HN -0.608 7.750 8.370 -0.020 0.000 0.456 123 E N -0.127 120.060 120.200 -0.021 0.000 2.031 123 E HA -0.294 4.046 4.350 -0.016 0.000 0.193 123 E C 2.253 178.838 176.600 -0.026 0.000 0.994 123 E CA 2.776 59.163 56.400 -0.020 0.000 0.800 123 E CB -0.082 29.606 29.700 -0.020 0.000 0.752 123 E HN -0.630 7.615 8.360 -0.022 0.103 0.447 124 M N -4.051 115.528 119.600 -0.036 0.000 2.619 124 M HA -0.065 4.391 4.480 -0.041 0.000 0.251 124 M C 1.397 177.665 176.300 -0.055 0.000 1.106 124 M CA 2.674 57.946 55.300 -0.047 0.000 1.086 124 M CB -0.061 32.504 32.600 -0.058 0.000 1.465 124 M HN -0.500 7.768 8.290 -0.037 0.000 0.506 125 I N 0.231 120.775 120.570 -0.044 0.000 2.162 125 I HA -0.352 3.789 4.170 -0.048 0.000 0.238 125 I C 1.815 177.922 176.117 -0.018 0.000 1.076 125 I CA 3.163 64.443 61.300 -0.033 0.000 1.353 125 I CB 0.177 38.166 38.000 -0.019 0.000 1.063 125 I HN -0.372 7.663 8.210 -0.037 0.154 0.408 126 R N -0.942 119.552 120.500 -0.011 0.000 2.127 126 R HA -0.397 3.946 4.340 0.006 0.000 0.238 126 R C 2.734 179.033 176.300 -0.003 0.000 1.134 126 R CA 3.480 59.578 56.100 -0.002 0.000 0.975 126 R CB -0.144 30.155 30.300 -0.003 0.000 0.865 126 R HN -0.147 8.114 8.270 -0.014 0.000 0.447 127 E N -0.969 119.224 120.200 -0.011 0.000 2.267 127 E HA -0.207 4.139 4.350 -0.006 0.000 0.197 127 E C 0.355 176.953 176.600 -0.004 0.000 0.998 127 E CA 2.016 58.410 56.400 -0.010 0.000 0.830 127 E CB -0.344 29.345 29.700 -0.018 0.000 0.751 127 E HN -0.481 7.842 8.360 -0.018 0.026 0.491 128 A N -2.012 120.806 122.820 -0.003 0.000 3.339 128 A HA 0.128 4.459 4.320 0.018 0.000 0.219 128 A C -2.093 175.504 177.584 0.022 0.000 0.974 128 A CA -0.794 51.249 52.037 0.010 0.000 1.050 128 A CB 0.647 19.650 19.000 0.005 0.000 1.271 128 A HN -0.456 7.655 8.150 -0.008 0.034 0.565 129 D N 1.090 121.505 120.400 0.026 0.000 2.500 129 D HA 0.139 4.982 4.640 0.055 -0.171 0.219 129 D C -0.062 176.269 176.300 0.053 0.000 1.137 129 D CA -1.012 53.014 54.000 0.044 0.000 0.946 129 D CB -1.115 39.707 40.800 0.036 0.000 1.022 129 D HN -0.593 7.703 8.370 0.019 0.085 0.518 130 I N 3.516 124.125 120.570 0.065 0.000 2.133 130 I HA -0.424 3.778 4.170 0.054 0.000 0.238 130 I C 1.212 177.373 176.117 0.073 0.000 1.074 130 I CA 2.411 63.751 61.300 0.067 0.000 1.342 130 I CB 0.381 38.426 38.000 0.075 0.000 1.053 130 I HN -0.293 7.960 8.210 0.070 0.000 0.404 131 D N -1.221 119.238 120.400 0.099 0.000 2.078 131 D HA -0.175 4.521 4.640 0.093 0.000 0.193 131 D C 0.666 177.010 176.300 0.073 0.000 0.990 131 D CA 1.203 55.267 54.000 0.107 0.000 0.827 131 D CB 0.953 41.860 40.800 0.180 0.000 0.975 131 D HN -0.528 7.912 8.370 0.117 0.000 0.451 132 G N 0.278 109.121 108.800 0.071 0.000 2.799 132 G HA2 -0.330 3.746 3.960 0.041 0.000 0.271 132 G HA3 -0.330 3.649 3.960 0.032 0.000 0.271 132 G C -1.155 173.757 174.900 0.019 0.000 1.067 132 G CA 0.163 45.288 45.100 0.041 0.000 1.251 132 G HN -0.267 8.296 8.290 0.096 -0.216 0.560 133 D N 1.334 121.740 120.400 0.010 0.000 3.007 133 D HA -0.009 4.610 4.640 -0.035 0.000 0.363 133 D C 0.600 176.879 176.300 -0.035 0.000 1.474 133 D CA -2.015 51.960 54.000 -0.040 0.000 0.767 133 D CB -0.112 40.618 40.800 -0.115 0.000 1.227 133 D HN -0.190 8.204 8.370 0.039 0.000 0.471 134 G N -1.349 107.448 108.800 -0.004 0.000 2.258 134 G HA2 -0.460 3.504 3.960 0.008 0.000 0.274 134 G HA3 -0.460 3.495 3.960 -0.008 0.000 0.274 134 G C -1.407 173.506 174.900 0.021 0.000 1.021 134 G CA 0.916 46.018 45.100 0.003 0.000 0.798 134 G HN 0.550 8.843 8.290 0.004 0.000 0.507 135 Q N -3.348 116.488 119.800 0.060 0.000 2.626 135 Q HA 0.345 4.870 4.340 0.090 -0.130 0.300 135 Q C -1.687 174.416 176.000 0.171 0.000 0.988 135 Q CA -1.437 54.443 55.803 0.127 0.000 0.761 135 Q CB 5.329 34.176 28.738 0.181 0.000 1.494 135 Q HN -0.542 7.740 8.270 0.065 0.026 0.439 136 V N -0.596 119.419 119.914 0.167 0.000 2.419 136 V HA 0.156 4.539 4.120 0.114 -0.195 0.287 136 V C -1.171 174.914 176.094 -0.016 0.000 1.017 136 V CA -1.015 61.343 62.300 0.097 0.000 0.844 136 V CB 2.099 33.971 31.823 0.082 0.000 1.011 136 V HN -0.023 8.343 8.190 0.160 -0.080 0.429 137 N N 5.931 124.590 118.700 -0.068 0.000 2.327 137 N HA 0.084 4.714 4.740 -0.497 -0.189 0.257 137 N C 1.112 176.596 175.510 -0.043 0.000 1.281 137 N CA -1.324 51.572 53.050 -0.257 0.000 0.942 137 N CB 1.618 39.939 38.487 -0.276 0.000 1.199 137 N HN -0.825 7.799 8.380 0.051 -0.213 0.532 138 Y N 0.664 120.985 120.300 0.036 0.000 2.145 138 Y HA -0.461 4.271 4.550 0.303 0.000 0.286 138 Y C 1.510 177.511 175.900 0.168 0.000 1.145 138 Y CA 5.576 63.775 58.100 0.166 0.000 1.148 138 Y CB 0.059 38.580 38.460 0.102 0.000 0.981 138 Y HN 0.688 9.067 8.280 0.165 0.000 0.507 139 E N -4.001 116.357 120.200 0.264 0.000 2.455 139 E HA -0.293 4.180 4.350 0.206 0.000 0.202 139 E C 0.080 176.774 176.600 0.157 0.000 1.045 139 E CA 2.231 58.746 56.400 0.192 0.000 0.872 139 E CB -1.251 28.538 29.700 0.148 0.000 0.792 139 E HN 0.375 8.879 8.360 0.240 0.000 0.542 140 E N -1.710 118.583 120.200 0.155 0.000 2.152 140 E HA -0.028 4.378 4.350 0.093 0.000 0.195 140 E C 1.130 177.805 176.600 0.125 0.000 0.934 140 E CA 0.937 57.408 56.400 0.118 0.000 0.869 140 E CB 1.175 30.935 29.700 0.100 0.000 0.842 140 E HN -0.738 7.526 8.360 0.168 0.198 0.472 141 F N 2.773 122.741 119.950 0.030 0.000 2.043 141 F HA -0.380 4.139 4.527 -0.014 0.000 0.297 141 F C 2.032 177.879 175.800 0.077 0.000 1.121 141 F CA 3.748 61.768 58.000 0.033 0.000 1.199 141 F CB 0.438 39.465 39.000 0.045 0.000 0.968 141 F HN 0.253 8.731 8.300 0.296 0.000 0.478 142 V N -2.771 117.338 119.914 0.324 0.000 2.332 142 V HA -0.518 3.707 4.120 0.174 0.000 0.248 142 V C 2.166 178.289 176.094 0.049 0.000 1.055 142 V CA 4.102 66.508 62.300 0.177 0.000 1.038 142 V CB -0.905 31.028 31.823 0.183 0.000 0.651 142 V HN -0.479 7.970 8.190 0.431 0.000 0.450 143 Q N -1.945 117.892 119.800 0.062 0.000 2.297 143 Q HA -0.244 4.243 4.340 0.040 -0.124 0.204 143 Q C 1.990 177.991 176.000 0.002 0.000 0.962 143 Q CA 2.362 58.188 55.803 0.040 0.000 0.879 143 Q CB -0.446 28.330 28.738 0.064 0.000 0.947 143 Q HN -0.066 8.196 8.270 0.108 0.072 0.462 144 M N -1.416 118.155 119.600 -0.049 0.000 2.067 144 M HA -0.406 4.157 4.480 -0.058 -0.118 0.260 144 M C 2.510 178.760 176.300 -0.083 0.000 1.069 144 M CA 3.828 59.073 55.300 -0.092 0.000 1.117 144 M CB 0.197 32.684 32.600 -0.189 0.000 1.334 144 M HN -0.116 8.112 8.290 -0.058 0.027 0.407 145 M N -3.945 115.590 119.600 -0.107 0.000 2.558 145 M HA -0.093 4.362 4.480 -0.042 0.000 0.255 145 M C 0.645 176.959 176.300 0.024 0.000 1.113 145 M CA 1.462 56.727 55.300 -0.057 0.000 1.097 145 M CB 0.345 32.886 32.600 -0.099 0.000 1.426 145 M HN -0.698 7.499 8.290 -0.155 0.000 0.488 146 T N 0.360 114.933 114.554 0.031 0.000 3.438 146 T HA 0.188 4.644 4.350 0.177 0.000 0.244 146 T C -1.478 173.269 174.700 0.078 0.000 1.269 146 T CA -0.735 61.419 62.100 0.091 0.000 1.371 146 T CB -0.243 68.654 68.868 0.047 0.000 1.002 146 T HN -0.524 7.540 8.240 0.002 0.177 0.637 147 A N 3.611 126.468 122.820 0.062 0.000 3.026 147 A HA 0.034 4.425 4.320 0.035 -0.049 0.272 147 A C -0.208 177.399 177.584 0.039 0.000 1.782 147 A CA -0.570 51.489 52.037 0.038 0.000 1.451 147 A CB -0.943 18.065 19.000 0.014 0.000 1.081 147 A HN 0.211 8.400 8.150 0.065 0.000 0.611 148 K N 0.000 120.435 120.400 0.059 0.000 2.780 148 K HA 0.000 4.342 4.320 0.037 0.000 0.191 148 K CA 0.000 56.317 56.287 0.051 0.000 0.838 148 K CB 0.000 32.550 32.500 0.084 0.000 1.064 148 K HN 0.000 8.237 8.250 0.072 0.056 0.543