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 2hz8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDELRELLKA EQQAIKIYKE VLKKAKEGDE QELARLIQEI VKAEKQAVKV DATA SEQUENCE YKEAAEKARN PEKRQVIDKI LEDEEKHIEW LKAASKQGNA EQFASLVQQI DATA SEQUENCE LQDEQRHVEE IEKKN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.467 4.480 -0.021 0.000 0.227 1 M C 0.000 176.283 176.300 -0.028 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.023 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 2 D N -0.369 120.013 120.400 -0.030 0.000 2.559 2 D HA 0.065 4.686 4.640 -0.031 0.000 0.234 2 D C 0.729 177.001 176.300 -0.046 0.000 1.226 2 D CA -0.480 53.500 54.000 -0.033 0.000 0.830 2 D CB -0.279 40.507 40.800 -0.024 0.000 1.028 2 D HN -0.024 8.328 8.370 -0.029 0.000 0.492 3 E N 0.851 121.014 120.200 -0.062 0.000 2.219 3 E HA -0.328 3.975 4.350 -0.077 0.000 0.198 3 E C 1.758 178.290 176.600 -0.114 0.000 0.998 3 E CA 2.947 59.293 56.400 -0.090 0.000 0.818 3 E CB -0.899 28.733 29.700 -0.113 0.000 0.741 3 E HN 0.441 8.697 8.360 -0.057 0.070 0.477 4 L N -4.475 116.687 121.223 -0.102 0.000 2.263 4 L HA -0.247 4.004 4.340 -0.149 0.000 0.216 4 L C 1.573 178.407 176.870 -0.061 0.000 1.111 4 L CA 2.579 57.363 54.840 -0.094 0.000 0.773 4 L CB -0.703 41.324 42.059 -0.053 0.000 0.906 4 L HN -0.278 7.879 8.230 -0.083 0.023 0.439 5 R N -1.512 118.959 120.500 -0.048 0.000 2.189 5 R HA -0.276 4.052 4.340 -0.020 0.000 0.218 5 R C 2.012 178.292 176.300 -0.033 0.000 1.074 5 R CA 3.285 59.367 56.100 -0.031 0.000 0.991 5 R CB -0.079 30.206 30.300 -0.024 0.000 0.883 5 R HN -0.405 7.783 8.270 -0.052 0.052 0.457 6 E N -1.105 119.064 120.200 -0.052 0.000 2.307 6 E HA -0.000 4.332 4.350 -0.030 0.000 0.195 6 E C 2.330 178.891 176.600 -0.064 0.000 0.975 6 E CA 1.022 57.392 56.400 -0.050 0.000 0.878 6 E CB -0.154 29.514 29.700 -0.054 0.000 0.845 6 E HN -0.161 8.014 8.360 -0.068 0.144 0.488 7 L N -0.106 121.049 121.223 -0.114 0.000 2.141 7 L HA -0.257 4.006 4.340 -0.129 0.000 0.209 7 L C 1.891 178.750 176.870 -0.017 0.000 1.094 7 L CA 2.844 57.598 54.840 -0.142 0.000 0.763 7 L CB -0.526 41.311 42.059 -0.371 0.000 0.908 7 L HN -0.128 8.023 8.230 -0.131 0.000 0.437 8 L N -1.026 120.195 121.223 -0.005 0.000 2.013 8 L HA -0.387 3.988 4.340 0.058 0.000 0.212 8 L C 0.922 177.814 176.870 0.037 0.000 1.073 8 L CA 3.790 58.648 54.840 0.031 0.000 0.753 8 L CB -0.541 41.529 42.059 0.018 0.000 0.890 8 L HN -0.124 8.088 8.230 -0.030 0.000 0.432 9 K N -2.054 118.357 120.400 0.020 0.000 2.057 9 K HA -0.368 3.969 4.320 0.028 0.000 0.207 9 K C 2.282 178.906 176.600 0.039 0.000 1.049 9 K CA 3.314 59.615 56.287 0.024 0.000 0.931 9 K CB -0.517 31.989 32.500 0.010 0.000 0.714 9 K HN -0.394 7.858 8.250 0.004 0.000 0.440 10 A N -0.339 122.506 122.820 0.042 0.000 1.902 10 A HA -0.211 4.145 4.320 0.060 0.000 0.217 10 A C 2.348 179.999 177.584 0.111 0.000 1.181 10 A CA 2.945 55.024 52.037 0.069 0.000 0.623 10 A CB -0.756 18.283 19.000 0.065 0.000 0.818 10 A HN -0.351 7.739 8.150 0.021 0.073 0.443 11 E N -1.615 118.663 120.200 0.130 0.000 2.072 11 E HA -0.317 4.145 4.350 0.186 0.000 0.191 11 E C 2.850 179.519 176.600 0.116 0.000 0.985 11 E CA 2.531 59.024 56.400 0.154 0.000 0.801 11 E CB -0.666 29.139 29.700 0.175 0.000 0.750 11 E HN -0.123 8.306 8.360 0.114 0.000 0.452 12 Q N -0.376 119.476 119.800 0.086 0.000 2.096 12 Q HA -0.376 4.003 4.340 0.065 0.000 0.204 12 Q C 2.772 178.813 176.000 0.067 0.000 0.982 12 Q CA 3.249 59.092 55.803 0.066 0.000 0.850 12 Q CB -0.102 28.665 28.738 0.048 0.000 0.901 12 Q HN -0.103 8.214 8.270 0.079 0.000 0.422 13 Q N -0.677 119.163 119.800 0.067 0.000 2.084 13 Q HA -0.336 4.033 4.340 0.049 0.000 0.202 13 Q C 2.373 178.423 176.000 0.082 0.000 0.978 13 Q CA 2.877 58.717 55.803 0.061 0.000 0.844 13 Q CB -0.219 28.549 28.738 0.050 0.000 0.898 13 Q HN 0.024 8.333 8.270 0.065 0.000 0.426 14 A N 0.092 122.984 122.820 0.120 0.000 1.877 14 A HA -0.336 4.075 4.320 0.151 0.000 0.216 14 A C 1.848 179.580 177.584 0.248 0.000 1.186 14 A CA 3.159 55.309 52.037 0.188 0.000 0.620 14 A CB -0.613 18.529 19.000 0.236 0.000 0.822 14 A HN -0.138 8.009 8.150 0.120 0.076 0.443 15 I N -1.794 118.880 120.570 0.173 0.000 2.163 15 I HA -0.713 3.552 4.170 0.159 0.000 0.243 15 I C 1.853 178.045 176.117 0.125 0.000 1.085 15 I CA 4.521 65.903 61.300 0.138 0.000 1.347 15 I CB -0.195 37.849 38.000 0.073 0.000 1.044 15 I HN -0.156 8.137 8.210 0.139 0.000 0.408 16 K N -1.359 119.093 120.400 0.087 0.000 2.209 16 K HA -0.319 4.032 4.320 0.052 0.000 0.204 16 K C 2.786 179.414 176.600 0.048 0.000 1.048 16 K CA 3.183 59.505 56.287 0.058 0.000 0.940 16 K CB -0.211 32.314 32.500 0.042 0.000 0.729 16 K HN -0.652 7.648 8.250 0.083 0.000 0.451 17 I N 0.405 120.999 120.570 0.041 0.000 2.480 17 I HA -0.303 3.858 4.170 -0.015 0.000 0.251 17 I C 0.786 176.878 176.117 -0.041 0.000 1.124 17 I CA 1.151 62.438 61.300 -0.021 0.000 1.444 17 I CB 0.131 38.089 38.000 -0.071 0.000 1.098 17 I HN -0.586 7.661 8.210 0.063 0.000 0.428 18 Y N -0.111 120.192 120.300 0.004 0.000 2.207 18 Y HA -0.576 3.966 4.550 -0.014 0.000 0.287 18 Y C 2.119 178.006 175.900 -0.023 0.000 1.156 18 Y CA 4.509 62.601 58.100 -0.015 0.000 1.182 18 Y CB -0.583 37.861 38.460 -0.027 0.000 0.979 18 Y HN -0.184 8.203 8.280 0.178 0.000 0.521 19 K N -2.132 118.345 120.400 0.129 0.000 2.103 19 K HA -0.441 3.914 4.320 0.058 0.000 0.207 19 K C 2.420 179.044 176.600 0.040 0.000 1.048 19 K CA 3.535 59.862 56.287 0.065 0.000 0.930 19 K CB -0.411 32.119 32.500 0.049 0.000 0.716 19 K HN -0.009 8.325 8.250 0.141 0.000 0.444 20 E N -0.604 119.614 120.200 0.029 0.000 2.046 20 E HA -0.189 4.171 4.350 0.017 0.000 0.190 20 E C 2.143 178.753 176.600 0.017 0.000 0.982 20 E CA 2.506 58.915 56.400 0.016 0.000 0.800 20 E CB -0.314 29.389 29.700 0.005 0.000 0.756 20 E HN -0.711 7.569 8.360 0.031 0.098 0.449 21 V N 0.884 120.802 119.914 0.007 0.000 2.392 21 V HA -0.393 3.746 4.120 0.032 0.000 0.249 21 V C 1.970 178.082 176.094 0.031 0.000 1.059 21 V CA 4.171 66.482 62.300 0.018 0.000 1.051 21 V CB -0.805 31.004 31.823 -0.024 0.000 0.658 21 V HN -0.083 8.101 8.190 -0.010 0.000 0.455 22 L N -0.372 120.865 121.223 0.024 0.000 2.012 22 L HA -0.372 3.945 4.340 -0.039 0.000 0.210 22 L C 1.606 178.482 176.870 0.010 0.000 1.073 22 L CA 3.982 58.821 54.840 -0.001 0.000 0.748 22 L CB -0.988 41.074 42.059 0.004 0.000 0.891 22 L HN 0.159 8.415 8.230 0.043 0.000 0.431 23 K N -1.712 118.699 120.400 0.019 0.000 2.057 23 K HA -0.408 3.922 4.320 0.016 0.000 0.207 23 K C 2.508 179.127 176.600 0.031 0.000 1.049 23 K CA 3.531 59.830 56.287 0.020 0.000 0.931 23 K CB -0.467 32.044 32.500 0.018 0.000 0.714 23 K HN -0.626 7.636 8.250 0.021 0.000 0.440 24 K N -1.663 118.761 120.400 0.041 0.000 2.097 24 K HA -0.164 4.182 4.320 0.044 0.000 0.205 24 K C 2.426 179.077 176.600 0.085 0.000 1.050 24 K CA 1.874 58.194 56.287 0.055 0.000 0.938 24 K CB -0.693 31.842 32.500 0.058 0.000 0.718 24 K HN -0.506 7.766 8.250 0.037 0.000 0.442 25 A N -0.922 121.965 122.820 0.112 0.000 1.933 25 A HA -0.225 4.242 4.320 0.245 0.000 0.218 25 A C 2.312 179.959 177.584 0.106 0.000 1.175 25 A CA 2.947 55.085 52.037 0.168 0.000 0.628 25 A CB -0.678 18.401 19.000 0.132 0.000 0.814 25 A HN 0.281 8.484 8.150 0.089 0.000 0.444 26 K N -2.752 117.681 120.400 0.056 0.000 2.167 26 K HA -0.199 4.146 4.320 0.042 0.000 0.203 26 K C 1.895 178.517 176.600 0.037 0.000 1.052 26 K CA 2.102 58.412 56.287 0.039 0.000 0.956 26 K CB 0.008 32.519 32.500 0.020 0.000 0.735 26 K HN -0.459 7.816 8.250 0.043 0.000 0.451 27 E N -1.440 118.783 120.200 0.037 0.000 2.268 27 E HA -0.172 4.192 4.350 0.024 0.000 0.195 27 E C 0.955 177.575 176.600 0.034 0.000 0.995 27 E CA 0.550 56.969 56.400 0.031 0.000 0.836 27 E CB 0.402 30.119 29.700 0.028 0.000 0.763 27 E HN -0.344 8.040 8.360 0.040 0.000 0.491 28 G N -0.582 108.247 108.800 0.047 0.000 2.198 28 G HA2 -0.430 3.566 3.960 0.059 0.000 0.260 28 G HA3 -0.430 3.551 3.960 0.035 0.000 0.260 28 G C -0.176 174.743 174.900 0.032 0.000 1.025 28 G CA 0.183 45.309 45.100 0.044 0.000 0.769 28 G HN -0.389 7.796 8.290 0.061 0.142 0.507 29 D N 0.832 121.253 120.400 0.034 0.000 2.934 29 D HA 0.025 4.675 4.640 0.017 0.000 0.237 29 D C 0.074 176.386 176.300 0.020 0.000 1.158 29 D CA -1.582 52.432 54.000 0.024 0.000 0.971 29 D CB -1.230 39.584 40.800 0.024 0.000 1.123 29 D HN -0.451 7.917 8.370 0.044 0.029 0.467 30 E N 0.231 120.437 120.200 0.011 0.000 2.401 30 E HA -0.347 4.002 4.350 -0.001 0.000 0.199 30 E C 1.736 178.331 176.600 -0.009 0.000 1.023 30 E CA 2.543 58.940 56.400 -0.005 0.000 0.859 30 E CB -0.363 29.324 29.700 -0.022 0.000 0.780 30 E HN -0.163 8.129 8.360 0.012 0.075 0.523 31 Q N -2.571 117.227 119.800 -0.003 0.000 2.389 31 Q HA -0.205 4.130 4.340 -0.008 0.000 0.204 31 Q C 1.154 177.154 176.000 0.000 0.000 0.944 31 Q CA 1.622 57.422 55.803 -0.004 0.000 0.908 31 Q CB 0.017 28.753 28.738 -0.002 0.000 1.002 31 Q HN 0.025 8.229 8.270 0.001 0.067 0.493 32 E N -0.991 119.212 120.200 0.006 0.000 2.086 32 E HA -0.129 4.224 4.350 0.006 0.000 0.190 32 E C 2.377 178.983 176.600 0.011 0.000 0.975 32 E CA 1.940 58.345 56.400 0.009 0.000 0.813 32 E CB 0.350 30.059 29.700 0.015 0.000 0.768 32 E HN -0.425 7.791 8.360 0.009 0.149 0.457 33 L N -0.454 120.779 121.223 0.016 0.000 2.079 33 L HA -0.338 4.024 4.340 0.037 0.000 0.210 33 L C 1.827 178.693 176.870 -0.006 0.000 1.081 33 L CA 2.907 57.758 54.840 0.018 0.000 0.752 33 L CB -0.407 41.664 42.059 0.019 0.000 0.896 33 L HN -0.477 7.764 8.230 0.018 0.000 0.433 34 A N -2.478 120.332 122.820 -0.017 0.000 2.225 34 A HA -0.165 4.137 4.320 -0.029 0.000 0.215 34 A C 0.294 177.871 177.584 -0.011 0.000 1.164 34 A CA 2.249 54.274 52.037 -0.020 0.000 0.710 34 A CB -0.483 18.505 19.000 -0.021 0.000 0.780 34 A HN -0.281 7.860 8.150 -0.016 0.000 0.473 35 R N -5.830 114.667 120.500 -0.006 0.000 2.590 35 R HA 0.120 4.458 4.340 -0.005 0.000 0.410 35 R C -0.611 175.687 176.300 -0.003 0.000 1.010 35 R CA -0.344 55.753 56.100 -0.004 0.000 1.155 35 R CB 0.864 31.162 30.300 -0.003 0.000 1.455 35 R HN -0.278 7.796 8.270 -0.003 0.194 0.567 36 L N -1.193 120.029 121.223 -0.001 0.000 3.066 36 L HA 0.280 4.614 4.340 -0.011 0.000 0.272 36 L C 0.110 176.975 176.870 -0.007 0.000 1.101 36 L CA 1.157 55.994 54.840 -0.004 0.000 1.022 36 L CB 2.390 44.450 42.059 0.002 0.000 1.600 36 L HN -0.313 7.809 8.230 0.001 0.108 0.559 37 I N 1.822 122.400 120.570 0.012 0.000 2.335 37 I HA -0.630 3.555 4.170 0.025 0.000 0.251 37 I C 0.734 176.854 176.117 0.004 0.000 1.129 37 I CA 4.155 65.471 61.300 0.027 0.000 1.402 37 I CB -0.460 37.575 38.000 0.057 0.000 1.069 37 I HN 0.001 8.219 8.210 0.014 0.000 0.424 38 Q N -1.315 118.485 119.800 0.000 0.000 2.268 38 Q HA -0.441 3.903 4.340 0.006 0.000 0.210 38 Q C 2.257 178.249 176.000 -0.013 0.000 0.988 38 Q CA 3.012 58.814 55.803 -0.002 0.000 0.883 38 Q CB -0.990 27.747 28.738 -0.002 0.000 0.911 38 Q HN 0.368 8.629 8.270 0.000 0.009 0.430 39 E N -0.312 119.869 120.200 -0.031 0.000 2.170 39 E HA -0.144 4.190 4.350 -0.027 0.000 0.191 39 E C 1.929 178.479 176.600 -0.083 0.000 0.981 39 E CA 1.647 58.019 56.400 -0.046 0.000 0.830 39 E CB -0.115 29.556 29.700 -0.049 0.000 0.775 39 E HN -0.094 8.080 8.360 -0.033 0.167 0.470 40 I N -3.528 116.953 120.570 -0.148 0.000 2.500 40 I HA -0.143 3.868 4.170 -0.265 0.000 0.252 40 I C 1.642 177.725 176.117 -0.056 0.000 1.142 40 I CA 3.064 64.215 61.300 -0.250 0.000 1.451 40 I CB -0.244 37.383 38.000 -0.623 0.000 1.093 40 I HN -0.762 7.374 8.210 -0.124 0.000 0.430 41 V N 2.022 121.933 119.914 -0.004 0.000 2.287 41 V HA -0.556 3.606 4.120 0.070 0.000 0.248 41 V C 1.964 178.078 176.094 0.034 0.000 1.053 41 V CA 4.741 67.065 62.300 0.039 0.000 1.027 41 V CB -0.953 30.893 31.823 0.038 0.000 0.646 41 V HN 0.414 8.593 8.190 -0.018 0.000 0.447 42 K N -0.342 120.068 120.400 0.015 0.000 2.147 42 K HA -0.353 3.982 4.320 0.025 0.000 0.205 42 K C 1.918 178.539 176.600 0.035 0.000 1.049 42 K CA 3.394 59.693 56.287 0.020 0.000 0.936 42 K CB -0.301 32.205 32.500 0.009 0.000 0.722 42 K HN -0.183 7.959 8.250 0.002 0.108 0.446 43 A N -0.837 122.004 122.820 0.036 0.000 1.902 43 A HA -0.341 4.022 4.320 0.072 0.000 0.217 43 A C 2.297 179.948 177.584 0.112 0.000 1.181 43 A CA 3.319 55.401 52.037 0.076 0.000 0.623 43 A CB -0.738 18.310 19.000 0.081 0.000 0.818 43 A HN -0.300 7.767 8.150 0.007 0.087 0.443 44 E N -2.389 117.880 120.200 0.115 0.000 2.072 44 E HA -0.295 4.116 4.350 0.103 0.000 0.190 44 E C 2.241 178.875 176.600 0.056 0.000 0.982 44 E CA 2.239 58.698 56.400 0.098 0.000 0.803 44 E CB -0.562 29.205 29.700 0.110 0.000 0.755 44 E HN -0.540 7.883 8.360 0.106 0.000 0.453 45 K N 0.243 120.672 120.400 0.049 0.000 2.063 45 K HA -0.392 3.944 4.320 0.026 0.000 0.208 45 K C 2.831 179.455 176.600 0.040 0.000 1.048 45 K CA 3.146 59.454 56.287 0.035 0.000 0.928 45 K CB -0.038 32.480 32.500 0.030 0.000 0.713 45 K HN 0.086 8.368 8.250 0.054 0.000 0.442 46 Q N -2.264 117.566 119.800 0.050 0.000 2.084 46 Q HA -0.266 4.099 4.340 0.042 0.000 0.202 46 Q C 2.267 178.319 176.000 0.088 0.000 0.978 46 Q CA 2.739 58.575 55.803 0.055 0.000 0.844 46 Q CB -0.285 28.485 28.738 0.053 0.000 0.898 46 Q HN -0.001 8.299 8.270 0.051 0.000 0.426 47 A N 0.069 122.961 122.820 0.121 0.000 1.858 47 A HA -0.305 4.216 4.320 0.334 0.000 0.216 47 A C 1.983 179.678 177.584 0.186 0.000 1.190 47 A CA 3.368 55.537 52.037 0.221 0.000 0.617 47 A CB -0.553 18.542 19.000 0.159 0.000 0.827 47 A HN -0.610 7.522 8.150 0.102 0.080 0.443 48 V N -4.445 115.501 119.914 0.055 0.000 2.594 48 V HA -0.453 3.661 4.120 -0.011 0.000 0.253 48 V C 1.637 177.758 176.094 0.045 0.000 1.069 48 V CA 3.650 65.959 62.300 0.015 0.000 1.082 48 V CB -0.507 31.300 31.823 -0.027 0.000 0.680 48 V HN -0.021 8.188 8.190 0.033 0.000 0.469 49 K N -0.153 120.279 120.400 0.053 0.000 2.044 49 K HA -0.150 4.186 4.320 0.028 0.000 0.204 49 K C 1.780 178.407 176.600 0.045 0.000 1.045 49 K CA 2.886 59.196 56.287 0.039 0.000 0.951 49 K CB 0.053 32.569 32.500 0.026 0.000 0.738 49 K HN -0.924 7.333 8.250 0.057 0.027 0.443 50 V N 0.332 120.279 119.914 0.054 0.000 2.358 50 V HA -0.431 3.680 4.120 -0.016 0.000 0.246 50 V C 2.127 178.210 176.094 -0.018 0.000 1.047 50 V CA 4.293 66.593 62.300 -0.001 0.000 1.035 50 V CB -0.153 31.646 31.823 -0.041 0.000 0.658 50 V HN -0.038 8.196 8.190 0.073 0.000 0.452 51 Y N -1.897 118.380 120.300 -0.037 0.000 2.224 51 Y HA -0.471 4.052 4.550 -0.045 0.000 0.289 51 Y C 1.965 177.839 175.900 -0.044 0.000 1.146 51 Y CA 4.588 62.659 58.100 -0.048 0.000 1.182 51 Y CB -0.637 37.780 38.460 -0.072 0.000 0.983 51 Y HN 0.295 8.761 8.280 0.309 0.000 0.524 52 K N -0.884 119.581 120.400 0.108 0.000 2.057 52 K HA -0.408 3.938 4.320 0.044 0.000 0.206 52 K C 2.282 178.894 176.600 0.021 0.000 1.050 52 K CA 3.183 59.497 56.287 0.046 0.000 0.935 52 K CB -0.342 32.175 32.500 0.027 0.000 0.715 52 K HN -0.542 7.780 8.250 0.120 0.000 0.439 53 E N -0.837 119.369 120.200 0.011 0.000 2.106 53 E HA -0.250 4.097 4.350 -0.004 0.000 0.192 53 E C 2.108 178.697 176.600 -0.020 0.000 0.984 53 E CA 2.479 58.874 56.400 -0.007 0.000 0.806 53 E CB -0.259 29.434 29.700 -0.012 0.000 0.750 53 E HN -0.465 7.907 8.360 0.018 0.000 0.458 54 A N -1.195 121.603 122.820 -0.036 0.000 1.972 54 A HA -0.198 4.088 4.320 -0.057 0.000 0.219 54 A C 1.863 179.430 177.584 -0.028 0.000 1.169 54 A CA 2.717 54.720 52.037 -0.057 0.000 0.635 54 A CB -0.805 18.119 19.000 -0.127 0.000 0.810 54 A HN 0.266 8.287 8.150 -0.038 0.106 0.446 55 A N -2.817 120.002 122.820 -0.003 0.000 1.972 55 A HA -0.245 4.077 4.320 0.004 0.000 0.219 55 A C 2.105 179.688 177.584 -0.003 0.000 1.169 55 A CA 2.567 54.606 52.037 0.005 0.000 0.635 55 A CB -0.755 18.255 19.000 0.017 0.000 0.810 55 A HN -0.214 7.943 8.150 0.011 0.000 0.446 56 E N -2.339 117.858 120.200 -0.005 0.000 2.152 56 E HA -0.255 4.091 4.350 -0.005 0.000 0.192 56 E C 1.551 178.145 176.600 -0.011 0.000 0.983 56 E CA 2.315 58.711 56.400 -0.007 0.000 0.818 56 E CB -0.129 29.567 29.700 -0.006 0.000 0.758 56 E HN -0.434 7.825 8.360 -0.005 0.098 0.467 57 K N -1.997 118.393 120.400 -0.016 0.000 2.487 57 K HA -0.120 4.190 4.320 -0.016 0.000 0.192 57 K C -0.648 175.941 176.600 -0.019 0.000 1.027 57 K CA -0.208 56.067 56.287 -0.019 0.000 1.054 57 K CB -0.101 32.383 32.500 -0.027 0.000 0.824 57 K HN -0.568 7.584 8.250 -0.018 0.087 0.510 58 A N -0.640 122.171 122.820 -0.016 0.000 2.488 58 A HA -0.125 4.184 4.320 -0.017 0.000 0.249 58 A C -0.145 177.432 177.584 -0.010 0.000 1.083 58 A CA 1.169 53.198 52.037 -0.014 0.000 0.768 58 A CB 0.262 19.257 19.000 -0.009 0.000 1.017 58 A HN -0.724 7.240 8.150 -0.014 0.178 0.496 59 R N -0.428 120.066 120.500 -0.010 0.000 2.519 59 R HA 0.104 4.440 4.340 -0.007 0.000 0.375 59 R C -1.477 174.819 176.300 -0.007 0.000 0.926 59 R CA -0.254 55.841 56.100 -0.008 0.000 1.166 59 R CB 0.351 30.645 30.300 -0.009 0.000 1.626 59 R HN 0.168 8.431 8.270 -0.012 0.000 0.529 60 N N 0.528 119.224 118.700 -0.007 0.000 2.500 60 N HA 0.355 5.093 4.740 -0.005 0.000 0.291 60 N C -2.128 173.380 175.510 -0.004 0.000 1.092 60 N CA -2.209 50.838 53.050 -0.005 0.000 0.890 60 N CB 2.240 40.724 38.487 -0.006 0.000 1.466 60 N HN -0.593 7.782 8.380 -0.008 0.000 0.507 61 P HA -0.227 4.193 4.420 -0.001 0.000 0.216 61 P C -0.384 176.916 177.300 0.001 0.000 1.150 61 P CA 1.900 64.999 63.100 -0.001 0.000 0.843 61 P CB 0.366 32.066 31.700 -0.000 0.000 0.787 62 E N -5.084 115.116 120.200 0.000 0.000 2.112 62 E HA -0.210 4.285 4.350 0.004 -0.142 0.190 62 E C 2.775 179.376 176.600 0.002 0.000 0.979 62 E CA 1.857 58.258 56.400 0.002 0.000 0.814 62 E CB -0.007 29.694 29.700 0.002 0.000 0.762 62 E HN -0.224 8.216 8.360 -0.001 -0.080 0.460 63 K N -2.208 118.191 120.400 -0.001 0.000 2.504 63 K HA -0.138 4.181 4.320 -0.002 0.000 0.195 63 K C 1.198 177.795 176.600 -0.004 0.000 1.036 63 K CA 2.128 58.412 56.287 -0.005 0.000 0.984 63 K CB -0.052 32.442 32.500 -0.011 0.000 0.788 63 K HN -0.212 8.365 8.250 -0.003 -0.329 0.488 64 R N -2.337 118.163 120.500 0.000 0.000 2.334 64 R HA 0.110 4.453 4.340 0.006 0.000 0.212 64 R C 0.521 176.827 176.300 0.010 0.000 0.897 64 R CA 0.229 56.332 56.100 0.005 0.000 1.056 64 R CB 0.428 30.729 30.300 0.001 0.000 1.046 64 R HN -0.563 7.543 8.270 -0.000 0.164 0.513 65 Q N -1.147 118.658 119.800 0.010 0.000 2.439 65 Q HA -0.266 4.078 4.340 0.007 0.000 0.211 65 Q C 0.040 176.048 176.000 0.012 0.000 0.978 65 Q CA 2.770 58.579 55.803 0.010 0.000 0.897 65 Q CB 0.184 28.928 28.738 0.009 0.000 0.956 65 Q HN -0.677 7.475 8.270 0.008 0.122 0.483 66 V N -9.395 110.531 119.914 0.021 0.000 3.411 66 V HA 0.101 4.223 4.120 0.004 0.000 0.287 66 V C 0.628 176.742 176.094 0.033 0.000 1.543 66 V CA 0.270 62.582 62.300 0.020 0.000 1.028 66 V CB 0.366 32.206 31.823 0.028 0.000 0.840 66 V HN -0.500 7.657 8.190 0.026 0.049 0.435 67 I N 3.415 124.028 120.570 0.071 0.000 2.087 67 I HA -0.522 3.848 4.170 0.333 0.000 0.240 67 I C 1.590 177.748 176.117 0.068 0.000 1.054 67 I CA 3.346 64.740 61.300 0.157 0.000 1.311 67 I CB -1.439 36.628 38.000 0.112 0.000 1.024 67 I HN -0.810 7.432 8.210 0.053 0.000 0.402 68 D N -1.642 118.763 120.400 0.008 0.000 2.219 68 D HA -0.274 4.341 4.640 -0.042 0.000 0.205 68 D C 2.169 178.414 176.300 -0.091 0.000 0.970 68 D CA 3.444 57.421 54.000 -0.039 0.000 0.851 68 D CB 0.075 40.861 40.800 -0.023 0.000 0.943 68 D HN 0.377 8.757 8.370 0.017 0.000 0.488 69 K N -0.938 119.411 120.400 -0.085 0.000 2.062 69 K HA -0.228 4.040 4.320 -0.086 0.000 0.205 69 K C 2.508 178.989 176.600 -0.199 0.000 1.051 69 K CA 2.830 59.056 56.287 -0.101 0.000 0.941 69 K CB 0.067 32.536 32.500 -0.052 0.000 0.719 69 K HN -0.866 7.223 8.250 -0.053 0.129 0.440 70 I N -0.413 119.970 120.570 -0.311 0.000 2.252 70 I HA -0.364 3.350 4.170 -0.760 0.000 0.245 70 I C 2.013 177.691 176.117 -0.732 0.000 1.102 70 I CA 3.632 64.527 61.300 -0.676 0.000 1.385 70 I CB 0.192 37.731 38.000 -0.767 0.000 1.064 70 I HN 0.120 8.202 8.210 -0.214 0.000 0.414 71 L N 0.196 121.052 121.223 -0.612 0.000 2.081 71 L HA -0.468 3.508 4.340 -0.607 0.000 0.212 71 L C 0.966 177.633 176.870 -0.338 0.000 1.080 71 L CA 3.641 58.198 54.840 -0.471 0.000 0.754 71 L CB -0.487 41.425 42.059 -0.244 0.000 0.893 71 L HN 0.067 8.007 8.230 -0.483 0.000 0.433 72 E N -2.679 117.362 120.200 -0.265 0.000 2.204 72 E HA -0.324 3.918 4.350 -0.180 0.000 0.195 72 E C 0.935 177.373 176.600 -0.270 0.000 0.990 72 E CA 2.409 58.685 56.400 -0.208 0.000 0.821 72 E CB -0.338 29.283 29.700 -0.132 0.000 0.750 72 E HN -0.415 7.799 8.360 -0.244 0.000 0.477 73 D N -1.915 118.272 120.400 -0.354 0.000 2.162 73 D HA -0.134 4.222 4.640 -0.472 0.000 0.203 73 D C 1.859 177.599 176.300 -0.934 0.000 0.967 73 D CA 2.944 56.620 54.000 -0.540 0.000 0.840 73 D CB 0.357 40.982 40.800 -0.291 0.000 0.972 73 D HN -0.501 7.501 8.370 -0.369 0.146 0.482 74 E N 0.230 120.035 120.200 -0.659 0.000 2.106 74 E HA -0.200 3.825 4.350 -0.542 0.000 0.192 74 E C 2.597 178.972 176.600 -0.374 0.000 0.984 74 E CA 2.152 58.251 56.400 -0.501 0.000 0.806 74 E CB -0.664 28.822 29.700 -0.356 0.000 0.750 74 E HN -0.425 7.517 8.360 -0.563 0.080 0.458 75 E N -2.889 117.119 120.200 -0.321 0.000 2.265 75 E HA -0.249 4.000 4.350 -0.169 0.000 0.196 75 E C 1.450 177.891 176.600 -0.266 0.000 0.996 75 E CA 2.098 58.362 56.400 -0.227 0.000 0.832 75 E CB -0.276 29.324 29.700 -0.167 0.000 0.756 75 E HN -0.018 8.142 8.360 -0.332 0.000 0.491 76 K N -2.420 117.722 120.400 -0.431 0.000 2.044 76 K HA -0.081 4.042 4.320 -0.329 0.000 0.204 76 K C 2.064 178.058 176.600 -1.010 0.000 1.045 76 K CA 2.444 58.380 56.287 -0.586 0.000 0.951 76 K CB 0.487 32.657 32.500 -0.549 0.000 0.738 76 K HN -0.730 7.037 8.250 -0.519 0.171 0.443 77 H N 0.755 119.180 119.070 -1.076 0.000 2.387 77 H HA -0.295 3.588 4.556 -1.121 0.000 0.299 77 H C 2.413 177.582 175.328 -0.266 0.000 1.099 77 H CA 2.485 58.037 56.048 -0.828 0.000 1.315 77 H CB 0.277 29.779 29.762 -0.433 0.000 1.380 77 H HN -0.099 7.615 8.280 -0.943 0.000 0.513 78 I N -2.303 118.223 120.570 -0.072 0.000 2.567 78 I HA -0.456 3.750 4.170 0.061 0.000 0.257 78 I C 0.868 177.003 176.117 0.031 0.000 1.184 78 I CA 2.886 64.189 61.300 0.004 0.000 1.451 78 I CB -0.127 37.861 38.000 -0.019 0.000 1.089 78 I HN -0.039 8.082 8.210 -0.149 0.000 0.441 79 E N -1.062 119.142 120.200 0.005 0.000 2.190 79 E HA -0.099 4.306 4.350 0.091 0.000 0.191 79 E C 2.258 179.007 176.600 0.249 0.000 0.978 79 E CA 2.100 58.558 56.400 0.097 0.000 0.839 79 E CB -0.503 29.249 29.700 0.086 0.000 0.787 79 E HN -0.682 7.577 8.360 -0.106 0.037 0.473 80 W N 0.110 121.467 121.300 0.095 0.000 2.358 80 W HA -0.197 4.508 4.660 0.075 0.000 0.303 80 W C 2.418 178.998 176.519 0.103 0.000 1.208 80 W CA 1.718 59.118 57.345 0.092 0.000 1.274 80 W CB -0.874 28.641 29.460 0.093 0.000 1.138 80 W HN -0.336 7.830 8.180 0.116 0.083 0.515 81 L N -2.822 118.603 121.223 0.337 0.000 2.131 81 L HA -0.480 4.037 4.340 0.294 0.000 0.210 81 L C 1.668 178.643 176.870 0.175 0.000 1.092 81 L CA 3.802 58.793 54.840 0.252 0.000 0.759 81 L CB -0.892 41.293 42.059 0.211 0.000 0.903 81 L HN 0.112 8.530 8.230 0.314 0.000 0.435 82 K N -0.878 119.612 120.400 0.148 0.000 2.001 82 K HA -0.368 3.999 4.320 0.079 0.000 0.208 82 K C 2.130 178.788 176.600 0.097 0.000 1.048 82 K CA 3.180 59.528 56.287 0.102 0.000 0.932 82 K CB -0.417 32.136 32.500 0.087 0.000 0.715 82 K HN -0.752 7.476 8.250 0.166 0.121 0.437 83 A N -1.453 121.441 122.820 0.124 0.000 1.883 83 A HA -0.253 4.111 4.320 0.073 0.000 0.217 83 A C 2.040 179.674 177.584 0.084 0.000 1.186 83 A CA 2.856 54.952 52.037 0.099 0.000 0.624 83 A CB -0.777 18.292 19.000 0.115 0.000 0.822 83 A HN -0.522 7.725 8.150 0.162 0.000 0.444 84 A N -5.065 117.830 122.820 0.124 0.000 2.076 84 A HA -0.184 4.196 4.320 0.101 0.000 0.220 84 A C 0.704 178.300 177.584 0.020 0.000 1.160 84 A CA 2.250 54.359 52.037 0.121 0.000 0.653 84 A CB -0.344 18.816 19.000 0.266 0.000 0.801 84 A HN 0.058 8.311 8.150 0.172 0.000 0.455 85 S N -5.067 110.645 115.700 0.020 0.000 2.540 85 S HA 0.108 4.521 4.470 -0.095 0.000 0.218 85 S C 0.147 174.734 174.600 -0.022 0.000 0.977 85 S CA 1.482 59.664 58.200 -0.030 0.000 0.918 85 S CB 0.790 63.989 63.200 -0.002 0.000 0.806 85 S HN -0.610 7.571 8.310 0.063 0.167 0.496 86 K N -1.964 118.435 120.400 -0.001 0.000 2.558 86 K HA 0.171 4.485 4.320 -0.010 0.000 0.215 86 K C 1.254 177.855 176.600 0.001 0.000 1.298 86 K CA 0.191 56.478 56.287 0.000 0.000 1.008 86 K CB 1.062 33.570 32.500 0.013 0.000 1.073 86 K HN -0.451 7.694 8.250 0.016 0.114 0.606 87 Q N 0.623 120.425 119.800 0.004 0.000 2.439 87 Q HA -0.165 4.178 4.340 0.006 0.000 0.211 87 Q C 1.161 177.157 176.000 -0.007 0.000 0.978 87 Q CA 1.318 57.123 55.803 0.003 0.000 0.897 87 Q CB -0.220 28.524 28.738 0.009 0.000 0.956 87 Q HN -0.287 7.988 8.270 0.008 0.000 0.483 88 G N -1.597 107.193 108.800 -0.018 0.000 2.147 88 G HA2 -0.439 3.503 3.960 -0.030 0.000 0.244 88 G HA3 -0.439 3.511 3.960 -0.016 0.000 0.244 88 G C -1.185 173.700 174.900 -0.026 0.000 1.005 88 G CA -0.159 44.928 45.100 -0.023 0.000 0.713 88 G HN 0.322 8.547 8.290 -0.023 0.052 0.515 89 N N -1.676 117.006 118.700 -0.030 0.000 2.367 89 N HA 0.068 4.794 4.740 -0.023 0.000 0.278 89 N C -2.389 173.103 175.510 -0.029 0.000 1.117 89 N CA -0.027 53.010 53.050 -0.022 0.000 0.867 89 N CB 2.081 40.564 38.487 -0.006 0.000 1.649 89 N HN -0.415 7.944 8.380 -0.035 0.000 0.479 90 A N 2.534 125.343 122.820 -0.019 0.000 2.543 90 A HA 0.258 4.603 4.320 0.041 0.000 0.279 90 A C 0.662 178.289 177.584 0.072 0.000 0.917 90 A CA -0.192 51.849 52.037 0.007 0.000 1.036 90 A CB 0.848 19.788 19.000 -0.101 0.000 1.227 90 A HN 0.494 8.636 8.150 -0.013 0.000 0.503 91 E N 1.072 121.302 120.200 0.049 0.000 2.130 91 E HA -0.351 4.022 4.350 0.039 0.000 0.196 91 E C 0.835 177.472 176.600 0.062 0.000 0.998 91 E CA 2.564 58.991 56.400 0.045 0.000 0.806 91 E CB 0.131 29.846 29.700 0.025 0.000 0.738 91 E HN -0.234 8.416 8.360 0.031 -0.272 0.459 92 Q N -4.666 115.183 119.800 0.081 0.000 2.110 92 Q HA 0.176 4.544 4.340 0.046 0.000 0.232 92 Q C -0.192 175.867 176.000 0.099 0.000 0.810 92 Q CA -1.202 54.638 55.803 0.063 0.000 1.083 92 Q CB 0.378 29.130 28.738 0.023 0.000 1.193 92 Q HN 0.064 8.363 8.270 0.088 0.024 0.471 93 F N 3.361 123.308 119.950 -0.004 0.000 2.095 93 F HA -0.457 4.073 4.527 0.005 0.000 0.298 93 F C 0.412 176.221 175.800 0.015 0.000 1.104 93 F CA 3.048 61.053 58.000 0.008 0.000 1.232 93 F CB 0.366 39.376 39.000 0.016 0.000 0.987 93 F HN -0.781 7.687 8.300 0.280 0.000 0.475 94 A N -2.531 120.203 122.820 -0.142 0.000 1.978 94 A HA -0.416 3.680 4.320 -0.373 0.000 0.220 94 A C 2.047 179.522 177.584 -0.183 0.000 1.170 94 A CA 2.971 54.879 52.037 -0.214 0.000 0.636 94 A CB -1.273 17.690 19.000 -0.061 0.000 0.810 94 A HN 0.529 8.723 8.150 0.074 0.000 0.448 95 S N -0.736 114.892 115.700 -0.119 0.000 2.368 95 S HA -0.324 4.090 4.470 -0.095 0.000 0.225 95 S C 1.733 176.250 174.600 -0.138 0.000 1.030 95 S CA 2.827 60.964 58.200 -0.104 0.000 0.999 95 S CB -0.167 62.991 63.200 -0.070 0.000 0.844 95 S HN -0.577 7.665 8.310 -0.076 0.022 0.459 96 L N 3.083 124.211 121.223 -0.158 0.000 2.056 96 L HA -0.151 4.098 4.340 -0.151 0.000 0.207 96 L C 1.376 178.133 176.870 -0.189 0.000 1.078 96 L CA 2.478 57.225 54.840 -0.156 0.000 0.749 96 L CB -0.204 41.801 42.059 -0.089 0.000 0.901 96 L HN -0.663 7.478 8.230 -0.148 0.000 0.433 97 V N -0.576 119.152 119.914 -0.311 0.000 2.287 97 V HA -0.690 3.378 4.120 -0.086 0.000 0.248 97 V C 1.748 177.741 176.094 -0.170 0.000 1.053 97 V CA 4.926 67.090 62.300 -0.227 0.000 1.027 97 V CB -0.408 31.195 31.823 -0.367 0.000 0.646 97 V HN -0.012 7.903 8.190 -0.459 0.000 0.447 98 Q N -1.130 118.572 119.800 -0.163 0.000 2.119 98 Q HA -0.386 3.879 4.340 -0.125 0.000 0.201 98 Q C 2.025 177.927 176.000 -0.164 0.000 0.972 98 Q CA 3.368 59.088 55.803 -0.139 0.000 0.847 98 Q CB -0.245 28.432 28.738 -0.102 0.000 0.903 98 Q HN -0.168 7.996 8.270 -0.177 0.000 0.433 99 Q N -0.331 119.373 119.800 -0.160 0.000 2.170 99 Q HA -0.229 4.040 4.340 -0.118 0.000 0.203 99 Q C 2.060 177.954 176.000 -0.176 0.000 0.976 99 Q CA 2.772 58.491 55.803 -0.140 0.000 0.858 99 Q CB -0.093 28.568 28.738 -0.129 0.000 0.907 99 Q HN -0.374 7.725 8.270 -0.156 0.078 0.433 100 I N -1.472 118.922 120.570 -0.293 0.000 2.333 100 I HA -0.374 3.491 4.170 -0.509 0.000 0.246 100 I C 1.407 177.134 176.117 -0.650 0.000 1.106 100 I CA 3.248 64.218 61.300 -0.549 0.000 1.411 100 I CB 0.365 37.945 38.000 -0.700 0.000 1.082 100 I HN -0.282 7.766 8.210 -0.269 0.000 0.420 101 L N 1.310 122.146 121.223 -0.645 0.000 1.990 101 L HA -0.598 3.440 4.340 -0.503 0.000 0.213 101 L C 1.709 178.430 176.870 -0.249 0.000 1.072 101 L CA 3.838 58.426 54.840 -0.421 0.000 0.755 101 L CB -0.125 41.809 42.059 -0.208 0.000 0.889 101 L HN -0.011 7.866 8.230 -0.589 0.000 0.432 102 Q N -5.128 114.552 119.800 -0.201 0.000 2.291 102 Q HA -0.312 4.128 4.340 -0.113 -0.167 0.206 102 Q C 0.986 176.887 176.000 -0.165 0.000 0.976 102 Q CA 2.413 58.131 55.803 -0.143 0.000 0.875 102 Q CB -0.104 28.569 28.738 -0.109 0.000 0.927 102 Q HN -0.026 8.121 8.270 -0.206 0.000 0.450 103 D N -2.265 117.998 120.400 -0.227 0.000 2.216 103 D HA -0.025 4.471 4.640 -0.241 0.000 0.208 103 D C 1.897 177.859 176.300 -0.564 0.000 0.960 103 D CA 2.729 56.548 54.000 -0.300 0.000 0.861 103 D CB 0.945 41.643 40.800 -0.170 0.000 0.985 103 D HN -0.567 7.464 8.370 -0.265 0.180 0.493 104 E N 0.554 120.520 120.200 -0.389 0.000 2.110 104 E HA -0.281 3.926 4.350 -0.238 0.000 0.193 104 E C 2.642 179.173 176.600 -0.115 0.000 0.988 104 E CA 2.282 58.549 56.400 -0.221 0.000 0.804 104 E CB -0.582 29.077 29.700 -0.069 0.000 0.745 104 E HN -0.250 7.911 8.360 -0.332 0.000 0.458 105 Q N -2.389 117.344 119.800 -0.113 0.000 2.508 105 Q HA -0.247 4.081 4.340 -0.020 0.000 0.214 105 Q C 1.552 177.524 176.000 -0.047 0.000 0.979 105 Q CA 2.323 58.091 55.803 -0.058 0.000 0.911 105 Q CB -0.186 28.517 28.738 -0.057 0.000 0.969 105 Q HN -0.181 8.001 8.270 -0.146 0.000 0.504 106 R N -3.059 117.388 120.500 -0.087 0.000 2.167 106 R HA 0.086 4.428 4.340 0.003 0.000 0.201 106 R C 1.664 178.008 176.300 0.074 0.000 1.024 106 R CA 0.588 56.674 56.100 -0.024 0.000 1.053 106 R CB -0.059 30.220 30.300 -0.036 0.000 0.987 106 R HN -0.533 7.434 8.270 -0.187 0.191 0.493 107 H N 2.445 121.526 119.070 0.018 0.000 2.390 107 H HA -0.296 4.273 4.556 0.022 0.000 0.298 107 H C 2.478 177.836 175.328 0.050 0.000 1.106 107 H CA 2.969 59.033 56.048 0.027 0.000 1.297 107 H CB 0.066 29.843 29.762 0.024 0.000 1.375 107 H HN -0.351 7.814 8.280 -0.192 0.000 0.509 108 V N -2.641 117.375 119.914 0.169 0.000 2.720 108 V HA -0.350 3.842 4.120 0.121 0.000 0.256 108 V C 0.435 176.577 176.094 0.079 0.000 1.082 108 V CA 3.389 65.755 62.300 0.110 0.000 1.101 108 V CB -0.017 31.853 31.823 0.079 0.000 0.693 108 V HN -0.029 8.247 8.190 0.143 0.000 0.479 109 E N -1.702 118.542 120.200 0.073 0.000 2.166 109 E HA -0.056 4.320 4.350 0.044 0.000 0.192 109 E C 1.493 178.127 176.600 0.058 0.000 0.967 109 E CA 1.731 58.163 56.400 0.053 0.000 0.840 109 E CB 0.779 30.503 29.700 0.040 0.000 0.795 109 E HN -0.641 7.600 8.360 0.085 0.169 0.470 110 E N -0.449 119.798 120.200 0.077 0.000 2.051 110 E HA -0.262 4.120 4.350 0.053 0.000 0.192 110 E C 3.051 179.690 176.600 0.065 0.000 0.991 110 E CA 2.496 58.938 56.400 0.070 0.000 0.799 110 E CB -0.133 29.619 29.700 0.087 0.000 0.748 110 E HN -0.381 8.037 8.360 0.098 0.000 0.449 111 I N -0.895 119.725 120.570 0.084 0.000 2.493 111 I HA -0.339 3.873 4.170 0.070 0.000 0.254 111 I C 0.127 176.271 176.117 0.045 0.000 1.160 111 I CA 1.742 63.087 61.300 0.075 0.000 1.445 111 I CB 0.078 38.143 38.000 0.108 0.000 1.086 111 I HN 0.072 8.347 8.210 0.108 0.000 0.433 112 E N -2.999 117.227 120.200 0.044 0.000 2.299 112 E HA -0.320 4.043 4.350 0.023 0.000 0.193 112 E C 1.848 178.462 176.600 0.023 0.000 0.998 112 E CA 1.866 58.284 56.400 0.029 0.000 0.851 112 E CB -0.375 29.344 29.700 0.032 0.000 0.795 112 E HN 0.100 8.461 8.360 0.054 0.032 0.492 113 K N 0.046 120.461 120.400 0.026 0.000 2.113 113 K HA -0.238 4.094 4.320 0.019 0.000 0.208 113 K C 0.770 177.379 176.600 0.014 0.000 1.047 113 K CA 2.452 58.752 56.287 0.021 0.000 0.928 113 K CB 0.041 32.555 32.500 0.024 0.000 0.716 113 K HN -0.678 7.448 8.250 0.034 0.145 0.446 114 K N -4.539 115.868 120.400 0.013 0.000 2.676 114 K HA 0.273 4.597 4.320 0.007 0.000 0.205 114 K C -0.660 175.942 176.600 0.004 0.000 1.084 114 K CA -1.668 54.624 56.287 0.007 0.000 1.057 114 K CB -0.873 31.631 32.500 0.007 0.000 0.791 114 K HN -0.092 8.145 8.250 0.016 0.022 0.484 115 N N 0.000 118.703 118.700 0.004 0.000 1.763 115 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 115 N CA 0.000 53.050 53.050 0.000 0.000 0.885 115 N CB 0.000 38.489 38.487 0.004 0.000 1.341 115 N HN 0.000 8.385 8.380 0.008 0.000 0.667