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 2eo9_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPPV IRQGPVNQTV AVDGTFVLSc VATGSPVPTI LWRKDGVLVS DATA SEQUENCE TQDSRIKQLE NGVLQIRYAK LGDTGRYTcI ASTPSGEATW SAYIEVQEFG DATA SEQUENCE VPVQPPRPTD PNLIPSAP 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 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 S N 2.209 117.909 115.700 -0.000 0.000 2.532 2 S HA 0.227 4.697 4.470 -0.001 0.000 0.318 2 S C -0.976 173.624 174.600 -0.000 0.000 1.083 2 S CA -0.281 57.919 58.200 -0.000 0.000 1.131 2 S CB 0.733 63.933 63.200 -0.001 0.000 0.973 2 S HN -0.125 8.185 8.310 -0.000 0.000 0.468 3 S N 5.431 121.131 115.700 -0.000 0.000 2.414 3 S HA -0.019 4.450 4.470 -0.000 0.000 0.290 3 S C 0.529 175.129 174.600 -0.000 0.000 1.160 3 S CA 0.026 58.226 58.200 -0.000 0.000 1.069 3 S CB 0.219 63.419 63.200 -0.000 0.000 1.012 3 S HN 0.331 8.641 8.310 -0.000 0.000 0.510 4 G N 5.339 114.139 108.800 -0.000 0.000 2.764 4 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.686 4 G HA3 -0.256 3.703 3.960 -0.000 0.000 0.686 4 G C -1.621 173.278 174.900 -0.001 0.000 1.258 4 G CA -0.182 44.918 45.100 -0.000 0.000 0.846 4 G HN -0.267 8.023 8.290 -0.000 0.000 0.596 5 S N 1.329 117.028 115.700 -0.001 0.000 2.579 5 S HA 0.147 4.616 4.470 -0.001 0.000 0.272 5 S C -0.329 174.270 174.600 -0.001 0.000 1.141 5 S CA -0.650 57.549 58.200 -0.001 0.000 0.843 5 S CB 3.175 66.374 63.200 -0.001 0.000 1.122 5 S HN -0.181 8.129 8.310 -0.000 0.000 0.468 6 S N 2.230 117.929 115.700 -0.002 0.000 2.368 6 S HA -0.225 4.244 4.470 -0.002 0.000 0.226 6 S C 0.500 175.100 174.600 -0.001 0.000 1.044 6 S CA 1.774 59.973 58.200 -0.002 0.000 1.062 6 S CB 0.479 63.677 63.200 -0.004 0.000 0.931 6 S HN 0.482 8.790 8.310 -0.002 0.000 0.440 7 G N -1.061 107.739 108.800 -0.001 0.000 2.306 7 G HA2 -0.185 3.775 3.960 0.001 0.000 0.262 7 G HA3 -0.185 3.775 3.960 0.001 0.000 0.262 7 G C -3.247 171.654 174.900 0.001 0.000 1.263 7 G CA -0.916 44.184 45.100 0.000 0.000 1.088 7 G HN -0.325 7.964 8.290 -0.002 0.000 0.489 8 P HA 0.347 4.768 4.420 0.002 0.000 0.271 8 P C -2.369 174.933 177.300 0.004 0.000 1.218 8 P CA -1.439 61.663 63.100 0.004 0.000 0.780 8 P CB -0.301 31.402 31.700 0.006 0.000 0.901 9 P HA 0.003 4.609 4.420 -0.003 -0.188 0.271 9 P C -1.370 175.937 177.300 0.011 0.000 1.220 9 P CA -0.628 62.474 63.100 0.002 0.000 0.768 9 P CB 0.938 32.637 31.700 -0.001 0.000 0.848 10 V N 3.302 123.221 119.914 0.009 0.000 2.447 10 V HA 0.206 4.349 4.120 0.038 0.000 0.292 10 V C -1.202 174.900 176.094 0.013 0.000 1.021 10 V CA -1.608 60.705 62.300 0.022 0.000 0.850 10 V CB 2.672 34.508 31.823 0.021 0.000 1.005 10 V HN -0.296 7.894 8.190 0.000 0.000 0.426 11 I N 9.882 130.473 120.570 0.035 0.000 2.372 11 I HA -0.004 4.348 4.170 -0.055 -0.215 0.298 11 I C 0.125 176.214 176.117 -0.046 0.000 1.137 11 I CA 0.478 61.771 61.300 -0.012 0.000 1.314 11 I CB -0.978 37.049 38.000 0.045 0.000 1.444 11 I HN 0.475 8.729 8.210 0.072 0.000 0.541 12 R N 6.131 126.582 120.500 -0.080 0.000 2.090 12 R HA -0.160 4.163 4.340 -0.029 0.000 0.228 12 R C 0.105 176.304 176.300 -0.168 0.000 1.110 12 R CA 1.148 57.202 56.100 -0.078 0.000 0.973 12 R CB 0.377 30.642 30.300 -0.058 0.000 0.869 12 R HN 0.247 8.471 8.270 -0.077 0.000 0.440 13 Q N -3.921 115.716 119.800 -0.272 0.000 2.391 13 Q HA 0.188 4.227 4.340 -0.501 0.000 0.279 13 Q C -2.246 173.435 176.000 -0.531 0.000 1.028 13 Q CA -0.754 54.813 55.803 -0.393 0.000 0.836 13 Q CB 3.136 31.747 28.738 -0.211 0.000 1.414 13 Q HN -0.615 7.515 8.270 -0.234 0.000 0.397 14 G N 1.042 109.375 108.800 -0.777 0.000 2.846 14 G HA2 0.382 4.284 3.960 -0.380 0.000 0.299 14 G HA3 0.382 3.707 3.960 -1.059 0.000 0.299 14 G C -2.967 171.704 174.900 -0.381 0.000 1.242 14 G CA -1.285 43.404 45.100 -0.685 0.000 0.800 14 G HN 0.284 8.076 8.290 -0.830 0.000 0.538 15 P HA 0.062 4.548 4.420 0.111 0.000 0.271 15 P C -1.962 175.525 177.300 0.311 0.000 1.216 15 P CA 0.010 63.206 63.100 0.161 0.000 0.776 15 P CB 1.262 33.173 31.700 0.352 0.000 0.881 16 V N -2.459 117.596 119.914 0.234 0.000 2.680 16 V HA 0.366 4.721 4.120 0.392 0.000 0.309 16 V C -0.937 175.264 176.094 0.179 0.000 1.052 16 V CA -1.927 60.529 62.300 0.260 0.000 0.908 16 V CB 3.084 35.018 31.823 0.185 0.000 1.001 16 V HN -0.069 8.214 8.190 0.156 0.000 0.431 17 N N 3.803 122.608 118.700 0.174 0.000 2.315 17 N HA -0.057 4.974 4.740 0.093 -0.235 0.270 17 N C -0.302 175.233 175.510 0.043 0.000 1.329 17 N CA 1.183 54.296 53.050 0.105 0.000 0.860 17 N CB -0.121 38.440 38.487 0.124 0.000 1.095 17 N HN 0.123 8.628 8.380 0.208 0.000 0.487 18 Q N 4.851 124.640 119.800 -0.018 0.000 2.389 18 Q HA 0.322 4.656 4.340 -0.010 0.000 0.277 18 Q C -0.830 175.115 176.000 -0.091 0.000 1.082 18 Q CA -1.464 54.321 55.803 -0.030 0.000 0.810 18 Q CB 3.780 32.517 28.738 -0.003 0.000 1.374 18 Q HN -0.307 7.930 8.270 -0.054 0.000 0.422 19 T N 3.673 118.190 114.554 -0.062 0.000 2.845 19 T HA 0.325 4.597 4.350 -0.131 0.000 0.288 19 T C -0.413 174.259 174.700 -0.046 0.000 0.980 19 T CA 0.105 62.161 62.100 -0.072 0.000 1.071 19 T CB 0.774 69.626 68.868 -0.026 0.000 0.941 19 T HN 0.158 8.379 8.240 -0.032 0.000 0.487 20 V N 4.813 124.689 119.914 -0.063 0.000 2.962 20 V HA 0.203 4.327 4.120 0.006 0.000 0.313 20 V C -1.900 174.200 176.094 0.011 0.000 1.099 20 V CA -1.606 60.682 62.300 -0.020 0.000 0.971 20 V CB 4.468 36.276 31.823 -0.025 0.000 1.028 20 V HN 0.656 8.783 8.190 -0.106 0.000 0.430 21 A N 3.315 126.168 122.820 0.054 0.000 2.286 21 A HA 0.589 5.176 4.320 0.119 -0.196 0.286 21 A C -0.150 177.468 177.584 0.056 0.000 1.097 21 A CA -1.507 50.587 52.037 0.095 0.000 0.821 21 A CB 1.001 20.088 19.000 0.146 0.000 1.076 21 A HN 0.066 8.246 8.150 0.049 0.000 0.490 22 V N -0.307 119.633 119.914 0.044 0.000 3.061 22 V HA -0.406 3.899 4.120 0.027 -0.169 0.306 22 V C 0.844 176.976 176.094 0.064 0.000 1.118 22 V CA 2.974 65.296 62.300 0.036 0.000 1.231 22 V CB 0.337 32.167 31.823 0.013 0.000 0.956 22 V HN -0.070 8.055 8.190 0.042 0.090 0.499 23 D N 2.044 122.497 120.400 0.088 0.000 2.860 23 D HA -0.395 4.253 4.640 0.186 0.104 0.229 23 D C -0.135 176.196 176.300 0.052 0.000 1.169 23 D CA 1.685 55.760 54.000 0.124 0.000 0.737 23 D CB 0.036 40.919 40.800 0.138 0.000 1.080 23 D HN 0.280 8.620 8.370 0.089 0.084 0.424 24 G N -3.563 105.263 108.800 0.044 0.000 3.086 24 G HA2 0.150 4.096 3.960 -0.024 0.000 0.159 24 G HA3 0.150 4.223 3.960 0.033 -0.093 0.159 24 G C -2.282 172.594 174.900 -0.040 0.000 1.654 24 G CA -0.211 44.891 45.100 0.004 0.000 1.078 24 G HN -0.463 7.825 8.290 0.072 0.046 0.558 25 T N 1.006 115.563 114.554 0.005 0.000 3.798 25 T HA 0.573 5.053 4.350 -0.088 -0.183 0.339 25 T C -1.171 173.533 174.700 0.007 0.000 0.967 25 T CA -0.558 61.505 62.100 -0.061 0.000 1.046 25 T CB 1.869 70.636 68.868 -0.168 0.000 1.092 25 T HN -0.239 8.025 8.240 0.039 0.000 0.465 26 F N 5.902 125.753 119.950 -0.164 0.000 2.444 26 F HA 0.505 4.942 4.527 -0.149 0.000 0.342 26 F C -2.556 173.108 175.800 -0.227 0.000 1.121 26 F CA -2.117 55.772 58.000 -0.185 0.000 0.997 26 F CB 1.236 40.107 39.000 -0.216 0.000 1.130 26 F HN -0.059 8.122 8.300 -0.198 0.000 0.454 27 V N 2.983 122.782 119.914 -0.191 0.000 2.713 27 V HA 0.261 4.132 4.120 -0.414 0.000 0.307 27 V C -0.546 175.449 176.094 -0.165 0.000 1.052 27 V CA -1.152 60.995 62.300 -0.253 0.000 0.967 27 V CB 1.691 33.419 31.823 -0.159 0.000 1.019 27 V HN 0.138 8.287 8.190 -0.068 0.000 0.459 28 L N 6.166 127.269 121.223 -0.200 0.000 2.470 28 L HA 0.403 4.761 4.340 0.030 0.000 0.268 28 L C -1.709 175.249 176.870 0.148 0.000 0.964 28 L CA -0.444 54.368 54.840 -0.045 0.000 0.839 28 L CB 2.912 44.845 42.059 -0.209 0.000 1.276 28 L HN 0.166 8.234 8.230 -0.270 0.000 0.403 29 S N 0.750 116.557 115.700 0.179 0.000 2.500 29 S HA 0.360 4.973 4.470 0.238 0.000 0.301 29 S C -1.410 173.250 174.600 0.101 0.000 1.092 29 S CA -1.655 56.641 58.200 0.160 0.000 1.030 29 S CB 1.659 64.885 63.200 0.044 0.000 1.031 29 S HN -0.116 8.268 8.310 0.124 0.000 0.483 30 c N 4.685 123.318 118.600 0.055 0.000 2.340 30 c HA 0.274 4.743 4.570 -0.167 0.000 0.323 30 c C -1.691 172.332 174.090 -0.111 0.000 1.260 30 c CA -1.027 55.241 56.329 -0.102 0.000 1.464 30 c CB 0.665 43.047 42.510 -0.213 0.000 2.156 30 c HN 0.197 8.492 8.230 0.108 0.000 0.476 31 V N 9.137 128.960 119.914 -0.152 0.000 2.459 31 V HA 0.257 4.326 4.120 -0.084 0.000 0.295 31 V C -2.011 174.017 176.094 -0.110 0.000 1.029 31 V CA -0.669 61.561 62.300 -0.115 0.000 0.874 31 V CB 2.012 33.767 31.823 -0.114 0.000 0.985 31 V HN 0.785 8.746 8.190 -0.222 0.096 0.438 32 A N 6.276 129.052 122.820 -0.074 0.000 2.589 32 A HA 0.469 4.940 4.320 -0.051 -0.181 0.296 32 A C -1.373 176.189 177.584 -0.037 0.000 1.062 32 A CA -0.975 51.030 52.037 -0.054 0.000 0.686 32 A CB 3.313 22.283 19.000 -0.051 0.000 1.282 32 A HN 0.296 8.407 8.150 -0.065 0.000 0.404 33 T N -1.926 112.613 114.554 -0.025 0.000 2.897 33 T HA 0.289 4.626 4.350 -0.021 0.000 0.278 33 T C -0.115 174.576 174.700 -0.015 0.000 0.981 33 T CA -2.279 59.810 62.100 -0.019 0.000 0.973 33 T CB 1.806 70.666 68.868 -0.013 0.000 1.092 33 T HN -0.125 8.102 8.240 -0.022 0.000 0.543 34 G N -1.232 107.561 108.800 -0.012 0.000 2.801 34 G HA2 -0.122 3.834 3.960 -0.007 0.000 0.648 34 G HA3 -0.122 3.832 3.960 -0.010 0.000 0.648 34 G C -2.969 171.925 174.900 -0.010 0.000 1.415 34 G CA -0.398 44.696 45.100 -0.010 0.000 0.887 34 G HN -0.117 8.167 8.290 -0.011 0.000 0.627 35 S N 2.749 118.445 115.700 -0.007 0.000 2.456 35 S HA 0.547 5.087 4.470 -0.007 -0.074 0.316 35 S C -0.787 173.809 174.600 -0.005 0.000 1.089 35 S CA -3.170 55.026 58.200 -0.006 0.000 1.101 35 S CB 1.150 64.347 63.200 -0.005 0.000 0.995 35 S HN 0.245 8.552 8.310 -0.006 0.000 0.468 36 P HA 0.040 4.456 4.420 -0.006 0.000 0.273 36 P C -1.201 176.093 177.300 -0.009 0.000 1.250 36 P CA -0.650 62.446 63.100 -0.007 0.000 0.793 36 P CB 0.395 32.092 31.700 -0.005 0.000 1.011 37 V N -0.298 119.610 119.914 -0.010 0.000 2.790 37 V HA -0.265 3.981 4.120 -0.015 -0.135 0.304 37 V C -0.303 175.781 176.094 -0.018 0.000 1.142 37 V CA 0.551 62.843 62.300 -0.014 0.000 1.282 37 V CB -0.260 31.555 31.823 -0.013 0.000 0.877 37 V HN 0.041 8.226 8.190 -0.009 0.000 0.504 38 P HA 0.047 4.591 4.420 -0.025 -0.139 0.271 38 P C -1.012 176.265 177.300 -0.039 0.000 1.218 38 P CA -0.903 62.179 63.100 -0.031 0.000 0.780 38 P CB 0.957 32.635 31.700 -0.036 0.000 0.901 39 T N 5.432 119.961 114.554 -0.042 0.000 2.729 39 T HA 0.045 4.371 4.350 -0.040 0.000 0.296 39 T C -0.484 174.161 174.700 -0.092 0.000 0.928 39 T CA 0.905 62.975 62.100 -0.049 0.000 1.045 39 T CB 0.637 69.485 68.868 -0.034 0.000 0.902 39 T HN -0.188 8.031 8.240 -0.036 0.000 0.500 40 I N 8.654 129.151 120.570 -0.120 0.000 2.322 40 I HA 0.166 4.353 4.170 -0.265 -0.175 0.292 40 I C -0.615 175.303 176.117 -0.332 0.000 1.060 40 I CA -1.329 59.822 61.300 -0.247 0.000 1.309 40 I CB -0.526 37.325 38.000 -0.248 0.000 1.415 40 I HN 0.496 8.657 8.210 -0.082 0.000 0.492 41 L N 5.625 126.610 121.223 -0.396 0.000 2.347 41 L HA 0.426 4.656 4.340 -0.183 0.000 0.268 41 L C -1.512 175.016 176.870 -0.570 0.000 1.019 41 L CA -1.368 53.285 54.840 -0.313 0.000 0.806 41 L CB 2.773 44.767 42.059 -0.108 0.000 1.339 41 L HN -0.040 7.977 8.230 -0.355 0.000 0.463 42 W N -3.094 118.260 121.300 0.090 0.000 3.022 42 W HA 0.627 5.552 4.660 0.152 -0.174 0.335 42 W C -0.907 175.670 176.519 0.097 0.000 1.133 42 W CA -1.198 56.225 57.345 0.130 0.000 1.219 42 W CB 4.064 33.627 29.460 0.171 0.000 1.409 42 W HN 0.157 8.433 8.180 0.161 0.000 0.507 43 R N 0.154 120.865 120.500 0.351 0.000 2.604 43 R HA 0.836 5.418 4.340 0.145 -0.156 0.281 43 R C -2.222 174.110 176.300 0.053 0.000 1.020 43 R CA -0.876 55.322 56.100 0.163 0.000 0.899 43 R CB 4.853 35.214 30.300 0.103 0.000 1.205 43 R HN 0.158 8.707 8.270 0.465 0.000 0.450 44 K N 2.892 123.267 120.400 -0.042 0.000 2.307 44 K HA 0.235 4.354 4.320 -0.335 0.000 0.263 44 K C -0.426 176.112 176.600 -0.102 0.000 0.973 44 K CA -1.425 54.744 56.287 -0.196 0.000 0.846 44 K CB 1.594 33.948 32.500 -0.243 0.000 1.100 44 K HN 0.597 8.755 8.250 0.005 0.096 0.438 45 D N 7.971 128.312 120.400 -0.098 0.000 2.772 45 D HA -0.324 4.286 4.640 -0.051 0.000 0.233 45 D C 0.159 176.441 176.300 -0.030 0.000 1.143 45 D CA 0.822 54.789 54.000 -0.055 0.000 0.700 45 D CB -0.801 39.969 40.800 -0.049 0.000 1.076 45 D HN 0.712 9.005 8.370 -0.130 0.000 0.430 46 G N -4.128 104.661 108.800 -0.017 0.000 2.160 46 G HA2 -0.412 3.552 3.960 0.006 0.000 0.244 46 G HA3 -0.412 3.545 3.960 -0.007 0.000 0.244 46 G C -1.469 173.433 174.900 0.004 0.000 1.022 46 G CA 0.310 45.408 45.100 -0.003 0.000 0.741 46 G HN 0.385 8.648 8.290 -0.018 0.016 0.508 47 V N -0.730 119.187 119.914 0.006 0.000 2.876 47 V HA 0.135 4.265 4.120 0.017 0.000 0.312 47 V C -0.889 175.227 176.094 0.036 0.000 1.085 47 V CA -2.013 60.296 62.300 0.015 0.000 0.945 47 V CB 3.366 35.194 31.823 0.007 0.000 1.017 47 V HN -0.929 7.124 8.190 -0.002 0.136 0.428 48 L N 3.918 125.167 121.223 0.044 0.000 2.534 48 L HA -0.088 4.302 4.340 0.083 0.000 0.271 48 L C 0.504 177.423 176.870 0.082 0.000 1.178 48 L CA 0.018 54.898 54.840 0.068 0.000 0.907 48 L CB -1.219 40.874 42.059 0.056 0.000 1.164 48 L HN 0.248 8.498 8.230 0.035 0.000 0.482 49 V N 6.701 126.692 119.914 0.129 0.000 3.083 49 V HA -0.203 3.984 4.120 0.111 0.000 0.303 49 V C 0.166 176.324 176.094 0.108 0.000 1.151 49 V CA 1.284 63.669 62.300 0.141 0.000 1.275 49 V CB 1.068 33.032 31.823 0.236 0.000 0.950 49 V HN -0.186 8.101 8.190 0.162 0.000 0.506 50 S N 9.194 124.948 115.700 0.090 0.000 2.921 50 S HA 0.240 4.749 4.470 0.064 0.000 0.244 50 S C -0.396 174.243 174.600 0.066 0.000 1.291 50 S CA -0.347 57.894 58.200 0.069 0.000 1.010 50 S CB 0.044 63.277 63.200 0.055 0.000 1.255 50 S HN 0.316 8.683 8.310 0.094 0.000 0.492 51 T N 8.630 123.227 114.554 0.072 0.000 4.029 51 T HA -0.011 4.370 4.350 0.053 0.000 0.226 51 T C -0.171 174.555 174.700 0.044 0.000 0.838 51 T CA 1.189 63.326 62.100 0.061 0.000 0.907 51 T CB -1.470 67.444 68.868 0.077 0.000 1.296 51 T HN 0.492 8.781 8.240 0.081 0.000 0.711 52 Q N -0.086 119.736 119.800 0.038 0.000 2.313 52 Q HA 0.118 4.473 4.340 0.026 0.000 0.263 52 Q C -0.238 175.775 176.000 0.022 0.000 0.820 52 Q CA 0.375 56.195 55.803 0.028 0.000 0.974 52 Q CB 2.051 30.805 28.738 0.027 0.000 1.156 52 Q HN -0.052 8.146 8.270 0.041 0.097 0.517 53 D N 1.220 121.635 120.400 0.026 0.000 2.308 53 D HA 0.105 4.753 4.640 0.014 0.000 0.251 53 D C 0.872 177.186 176.300 0.023 0.000 1.127 53 D CA 0.141 54.154 54.000 0.022 0.000 0.876 53 D CB 1.642 42.460 40.800 0.030 0.000 1.176 53 D HN -0.900 7.490 8.370 0.033 0.000 0.446 54 S N 7.115 122.825 115.700 0.017 0.000 2.413 54 S HA -0.510 3.972 4.470 0.021 0.000 0.237 54 S C 1.598 176.230 174.600 0.052 0.000 1.044 54 S CA 2.911 61.126 58.200 0.026 0.000 1.024 54 S CB 0.015 63.227 63.200 0.019 0.000 0.829 54 S HN 0.468 8.782 8.310 0.007 0.000 0.475 55 R N -1.418 119.125 120.500 0.073 0.000 2.096 55 R HA -0.260 4.219 4.340 0.232 0.000 0.240 55 R C 1.254 177.561 176.300 0.012 0.000 1.139 55 R CA 2.463 58.635 56.100 0.119 0.000 0.952 55 R CB -0.181 30.202 30.300 0.137 0.000 0.854 55 R HN -0.212 8.059 8.270 0.051 0.030 0.436 56 I N -2.617 117.948 120.570 -0.007 0.000 2.304 56 I HA 0.374 4.691 4.170 -0.140 -0.231 0.291 56 I C -1.075 175.014 176.117 -0.046 0.000 1.018 56 I CA -0.114 61.147 61.300 -0.064 0.000 1.260 56 I CB 0.238 38.218 38.000 -0.033 0.000 1.390 56 I HN -0.363 7.774 8.210 0.020 0.086 0.475 57 K N 6.981 127.334 120.400 -0.078 0.000 2.508 57 K HA 0.334 4.644 4.320 -0.016 0.000 0.260 57 K C -2.155 174.416 176.600 -0.048 0.000 0.949 57 K CA -1.797 54.465 56.287 -0.043 0.000 0.834 57 K CB 4.087 36.566 32.500 -0.034 0.000 1.365 57 K HN 0.336 8.507 8.250 -0.133 0.000 0.437 58 Q N 4.751 124.547 119.800 -0.006 0.000 2.400 58 Q HA 0.358 4.867 4.340 0.008 -0.164 0.255 58 Q C -0.107 175.898 176.000 0.008 0.000 1.008 58 Q CA -0.743 55.070 55.803 0.017 0.000 0.841 58 Q CB 0.705 29.480 28.738 0.061 0.000 1.220 58 Q HN 0.468 8.740 8.270 0.005 0.000 0.474 59 L N 4.039 125.258 121.223 -0.005 0.000 2.049 59 L HA 0.032 4.367 4.340 -0.009 0.000 0.203 59 L C 0.466 177.339 176.870 0.005 0.000 1.074 59 L CA 1.809 56.644 54.840 -0.008 0.000 0.749 59 L CB -0.169 41.876 42.059 -0.023 0.000 0.907 59 L HN 0.419 8.639 8.230 -0.017 0.000 0.439 60 E N -3.146 117.062 120.200 0.015 0.000 2.412 60 E HA 0.232 4.590 4.350 0.014 0.000 0.255 60 E C -1.247 175.375 176.600 0.037 0.000 0.933 60 E CA -1.801 54.610 56.400 0.019 0.000 0.823 60 E CB 1.947 31.654 29.700 0.012 0.000 1.352 60 E HN -0.359 8.011 8.360 0.017 0.000 0.406 61 N N 0.630 119.348 118.700 0.029 0.000 2.416 61 N HA -0.205 4.559 4.740 0.040 0.000 0.265 61 N C 0.307 175.843 175.510 0.044 0.000 1.195 61 N CA 0.800 53.870 53.050 0.032 0.000 0.943 61 N CB -1.024 37.472 38.487 0.015 0.000 1.115 61 N HN 0.317 8.709 8.380 0.019 0.000 0.481 62 G N 1.650 110.495 108.800 0.076 0.000 2.205 62 G HA2 -0.308 3.703 3.960 0.085 0.000 0.261 62 G HA3 -0.308 3.675 3.960 0.038 0.000 0.261 62 G C -0.715 174.320 174.900 0.225 0.000 0.980 62 G CA 0.057 45.217 45.100 0.100 0.000 0.632 62 G HN 0.242 8.583 8.290 0.086 0.000 0.533 63 V N 2.063 122.077 119.914 0.167 0.000 2.348 63 V HA 0.046 4.276 4.120 0.183 0.000 0.270 63 V C -1.855 174.304 176.094 0.110 0.000 1.037 63 V CA -0.204 62.180 62.300 0.140 0.000 0.872 63 V CB 0.166 32.019 31.823 0.050 0.000 1.002 63 V HN -0.714 7.341 8.190 0.113 0.203 0.464 64 L N 7.583 128.838 121.223 0.052 0.000 2.342 64 L HA 0.639 5.063 4.340 -0.096 -0.142 0.271 64 L C -2.732 173.936 176.870 -0.336 0.000 1.008 64 L CA -1.812 52.915 54.840 -0.187 0.000 0.818 64 L CB 4.349 46.080 42.059 -0.546 0.000 1.296 64 L HN -0.175 8.122 8.230 0.112 0.000 0.427 65 Q N 3.347 122.943 119.800 -0.340 0.000 2.305 65 Q HA 0.387 4.424 4.340 -0.506 0.000 0.271 65 Q C -2.269 173.452 176.000 -0.465 0.000 1.046 65 Q CA -1.214 54.346 55.803 -0.404 0.000 0.798 65 Q CB 4.195 32.778 28.738 -0.259 0.000 1.286 65 Q HN 0.377 8.486 8.270 -0.269 0.000 0.435 66 I N 7.461 127.583 120.570 -0.746 0.000 2.390 66 I HA 0.441 4.629 4.170 -0.357 -0.233 0.283 66 I C -1.352 174.474 176.117 -0.485 0.000 1.016 66 I CA -1.077 59.826 61.300 -0.662 0.000 1.151 66 I CB 0.563 37.969 38.000 -0.989 0.000 1.293 66 I HN -0.049 7.572 8.210 -0.982 0.000 0.458 67 R N 5.849 126.213 120.500 -0.227 0.000 2.500 67 R HA 0.201 4.351 4.340 -0.318 0.000 0.277 67 R C -0.382 175.891 176.300 -0.044 0.000 1.026 67 R CA -0.714 55.219 56.100 -0.278 0.000 1.058 67 R CB 1.786 31.812 30.300 -0.456 0.000 1.078 67 R HN -0.114 7.973 8.270 -0.145 0.095 0.509 68 Y N -4.938 115.376 120.300 0.025 0.000 3.233 68 Y HA -0.434 4.185 4.550 0.043 -0.043 0.201 68 Y C -1.388 174.569 175.900 0.095 0.000 1.486 68 Y CA 0.254 58.382 58.100 0.048 0.000 1.326 68 Y CB -2.862 35.615 38.460 0.027 0.000 1.460 68 Y HN 0.364 8.369 8.280 -0.458 0.000 0.512 69 A N -1.190 121.765 122.820 0.225 0.000 2.473 69 A HA -0.081 4.615 4.320 0.329 -0.179 0.282 69 A C -0.067 177.597 177.584 0.133 0.000 1.163 69 A CA -0.240 51.946 52.037 0.249 0.000 0.827 69 A CB -0.256 18.901 19.000 0.262 0.000 1.098 69 A HN -0.338 7.960 8.150 0.162 -0.051 0.515 70 K N 6.003 126.477 120.400 0.123 0.000 2.107 70 K HA 0.044 4.404 4.320 0.066 0.000 0.251 70 K C 1.451 178.070 176.600 0.031 0.000 1.012 70 K CA -0.671 55.659 56.287 0.072 0.000 0.920 70 K CB 0.843 33.385 32.500 0.070 0.000 1.033 70 K HN -0.585 8.079 8.250 0.156 -0.320 0.478 71 L N 0.708 121.937 121.223 0.010 0.000 2.127 71 L HA -0.254 4.071 4.340 -0.025 0.000 0.211 71 L C 2.560 179.431 176.870 0.002 0.000 1.089 71 L CA 3.134 57.968 54.840 -0.010 0.000 0.757 71 L CB -0.331 41.716 42.059 -0.020 0.000 0.899 71 L HN 0.694 8.932 8.230 0.013 0.000 0.434 72 G N -3.732 105.077 108.800 0.016 0.000 2.598 72 G HA2 -0.167 3.802 3.960 0.016 0.000 0.215 72 G HA3 -0.167 3.807 3.960 0.024 0.000 0.215 72 G C 0.437 175.358 174.900 0.034 0.000 1.131 72 G CA 1.210 46.323 45.100 0.022 0.000 0.785 72 G HN 0.296 8.579 8.290 0.020 0.018 0.539 73 D N -0.338 120.087 120.400 0.042 0.000 2.277 73 D HA -0.025 4.670 4.640 0.091 0.000 0.208 73 D C 0.457 176.779 176.300 0.037 0.000 0.962 73 D CA 1.025 55.065 54.000 0.067 0.000 0.865 73 D CB -0.041 40.819 40.800 0.098 0.000 0.939 73 D HN -0.090 8.094 8.370 0.035 0.207 0.510 74 T N 3.698 118.255 114.554 0.005 0.000 2.669 74 T HA -0.421 4.019 4.350 -0.055 -0.123 0.245 74 T C -0.283 174.494 174.700 0.129 0.000 1.053 74 T CA 2.266 64.381 62.100 0.025 0.000 1.387 74 T CB -1.041 67.849 68.868 0.036 0.000 1.045 74 T HN -0.596 7.497 8.240 -0.000 0.147 0.531 75 G N 3.419 112.331 108.800 0.185 0.000 2.727 75 G HA2 0.296 4.370 3.960 0.191 0.000 0.289 75 G HA3 0.296 4.259 3.960 0.005 0.000 0.289 75 G C -3.058 172.057 174.900 0.360 0.000 1.418 75 G CA -0.385 44.825 45.100 0.184 0.000 0.818 75 G HN -0.540 7.847 8.290 0.161 0.000 0.486 76 R N -0.433 120.182 120.500 0.193 0.000 2.239 76 R HA 0.233 4.924 4.340 0.585 0.000 0.332 76 R C -0.988 175.414 176.300 0.170 0.000 0.988 76 R CA -0.438 55.835 56.100 0.289 0.000 0.859 76 R CB 0.946 31.304 30.300 0.096 0.000 1.148 76 R HN 0.228 8.522 8.270 0.041 0.000 0.482 77 Y N 5.358 125.808 120.300 0.249 0.000 2.301 77 Y HA 0.505 5.411 4.550 0.286 -0.185 0.325 77 Y C 0.011 176.117 175.900 0.344 0.000 1.203 77 Y CA -0.460 57.825 58.100 0.308 0.000 1.255 77 Y CB 1.541 40.206 38.460 0.341 0.000 1.232 77 Y HN -0.484 8.231 8.280 0.725 0.000 0.501 78 T N 1.498 116.342 114.554 0.484 0.000 2.952 78 T HA 0.298 4.958 4.350 0.373 -0.086 0.305 78 T C -2.232 172.607 174.700 0.232 0.000 1.064 78 T CA -0.496 61.805 62.100 0.335 0.000 1.008 78 T CB 2.754 71.730 68.868 0.179 0.000 1.078 78 T HN -0.194 8.344 8.240 0.497 0.000 0.459 79 c N 6.532 125.191 118.600 0.098 0.000 2.370 79 c HA 0.707 5.156 4.570 -0.544 -0.205 0.354 79 c C -1.417 172.602 174.090 -0.118 0.000 1.218 79 c CA -2.624 53.560 56.329 -0.241 0.000 2.154 79 c CB 1.095 43.417 42.510 -0.314 0.000 2.391 79 c HN 0.252 8.623 8.230 0.235 0.000 0.540 80 I N 5.220 125.670 120.570 -0.201 0.000 2.499 80 I HA 0.400 4.674 4.170 -0.048 -0.133 0.288 80 I C -1.766 174.282 176.117 -0.114 0.000 1.048 80 I CA -0.885 60.353 61.300 -0.102 0.000 1.062 80 I CB 3.646 41.605 38.000 -0.069 0.000 1.238 80 I HN -0.394 7.603 8.210 -0.355 0.000 0.426 81 A N 7.747 130.528 122.820 -0.065 0.000 2.267 81 A HA 0.752 5.265 4.320 -0.079 -0.240 0.315 81 A C -1.489 176.075 177.584 -0.034 0.000 1.297 81 A CA -2.063 49.939 52.037 -0.058 0.000 0.865 81 A CB 2.241 21.213 19.000 -0.046 0.000 1.165 81 A HN 1.051 9.179 8.150 -0.037 0.000 0.513 82 S N 4.566 120.246 115.700 -0.035 0.000 2.462 82 S HA 0.447 4.908 4.470 -0.016 0.000 0.294 82 S C -0.610 173.980 174.600 -0.017 0.000 1.144 82 S CA -1.411 56.776 58.200 -0.021 0.000 1.088 82 S CB 1.217 64.405 63.200 -0.019 0.000 1.009 82 S HN -0.180 8.103 8.310 -0.044 0.000 0.484 83 T N 5.260 119.807 114.554 -0.012 0.000 2.868 83 T HA 0.582 4.926 4.350 -0.010 0.000 0.306 83 T C -1.125 173.571 174.700 -0.006 0.000 1.224 83 T CA -3.105 58.990 62.100 -0.009 0.000 1.012 83 T CB 0.908 69.770 68.868 -0.009 0.000 1.221 83 T HN 0.401 8.635 8.240 -0.009 0.000 0.499 84 P HA 0.015 4.433 4.420 -0.003 0.000 0.239 84 P C -0.663 176.636 177.300 -0.002 0.000 1.184 84 P CA 1.218 64.316 63.100 -0.003 0.000 0.760 84 P CB 0.109 31.807 31.700 -0.003 0.000 0.884 85 S N -3.541 112.157 115.700 -0.002 0.000 2.524 85 S HA 0.153 4.622 4.470 -0.001 0.000 0.222 85 S C -0.311 174.289 174.600 -0.000 0.000 1.040 85 S CA 0.447 58.647 58.200 -0.001 0.000 0.915 85 S CB 1.661 64.860 63.200 -0.001 0.000 0.831 85 S HN 0.137 8.343 8.310 -0.003 0.102 0.492 86 G N 0.113 108.913 108.800 -0.001 0.000 2.325 86 G HA2 0.035 3.995 3.960 0.001 0.000 0.295 86 G HA3 0.035 3.996 3.960 0.002 0.000 0.295 86 G C -3.326 171.574 174.900 -0.001 0.000 1.274 86 G CA 0.485 45.585 45.100 0.001 0.000 0.857 86 G HN -1.004 7.173 8.290 -0.002 0.112 0.499 87 E N -1.037 119.164 120.200 0.002 0.000 2.352 87 E HA 0.822 5.367 4.350 -0.003 -0.197 0.280 87 E C -2.083 174.522 176.600 0.008 0.000 0.930 87 E CA -1.545 54.855 56.400 0.001 0.000 0.765 87 E CB 3.259 32.957 29.700 -0.002 0.000 1.219 87 E HN -0.084 8.279 8.360 0.004 0.000 0.434 88 A N 3.618 126.445 122.820 0.012 0.000 2.566 88 A HA 0.589 4.927 4.320 0.030 0.000 0.292 88 A C -2.639 174.969 177.584 0.040 0.000 1.112 88 A CA -0.712 51.344 52.037 0.032 0.000 0.707 88 A CB 3.216 22.244 19.000 0.047 0.000 1.302 88 A HN 0.263 8.415 8.150 0.003 0.000 0.409 89 T N -3.845 110.751 114.554 0.071 0.000 2.865 89 T HA 0.741 5.275 4.350 0.077 -0.137 0.294 89 T C -1.436 173.387 174.700 0.205 0.000 1.119 89 T CA -1.487 60.670 62.100 0.095 0.000 1.007 89 T CB 3.016 71.915 68.868 0.052 0.000 1.225 89 T HN -0.057 8.226 8.240 0.072 0.000 0.515 90 W N 0.738 122.035 121.300 -0.005 0.000 2.962 90 W HA 0.290 4.964 4.660 0.023 0.000 0.341 90 W C -1.918 174.637 176.519 0.060 0.000 1.155 90 W CA -1.380 55.980 57.345 0.025 0.000 1.165 90 W CB 3.660 33.135 29.460 0.025 0.000 1.435 90 W HN -0.154 8.168 8.180 0.235 0.000 0.546 91 S N 0.703 116.013 115.700 -0.650 0.000 2.475 91 S HA 0.343 4.784 4.470 -0.049 0.000 0.298 91 S C -1.771 172.797 174.600 -0.055 0.000 1.119 91 S CA -0.809 57.213 58.200 -0.297 0.000 1.085 91 S CB 2.126 65.107 63.200 -0.365 0.000 1.028 91 S HN 0.014 7.279 8.310 -1.742 0.000 0.489 92 A N 1.426 124.367 122.820 0.201 0.000 2.565 92 A HA 0.085 4.577 4.320 0.286 0.000 0.298 92 A C -3.474 174.332 177.584 0.370 0.000 1.062 92 A CA 0.222 52.459 52.037 0.332 0.000 0.723 92 A CB 3.015 22.301 19.000 0.476 0.000 1.282 92 A HN -0.046 8.214 8.150 0.184 0.000 0.400 93 Y N 2.050 122.446 120.300 0.161 0.000 2.462 93 Y HA 0.192 4.848 4.550 0.177 0.000 0.346 93 Y C -2.689 173.269 175.900 0.096 0.000 0.976 93 Y CA -1.847 56.332 58.100 0.132 0.000 1.044 93 Y CB 3.314 41.816 38.460 0.070 0.000 1.230 93 Y HN 0.003 8.471 8.280 0.313 0.000 0.455 94 I N 4.965 125.295 120.570 -0.400 0.000 2.436 94 I HA 0.466 4.485 4.170 -0.495 -0.145 0.289 94 I C -1.807 173.807 176.117 -0.838 0.000 1.010 94 I CA -2.839 58.119 61.300 -0.570 0.000 1.098 94 I CB 2.031 39.740 38.000 -0.484 0.000 1.266 94 I HN 0.188 8.419 8.210 0.035 0.000 0.434 95 E N 6.529 126.322 120.200 -0.678 0.000 2.183 95 E HA 0.287 4.398 4.350 -0.398 0.000 0.271 95 E C -1.975 174.473 176.600 -0.252 0.000 0.919 95 E CA -1.908 54.228 56.400 -0.440 0.000 0.781 95 E CB 2.736 32.240 29.700 -0.326 0.000 1.140 95 E HN -0.107 7.930 8.360 -0.539 0.000 0.402 96 V N 6.359 126.173 119.914 -0.167 0.000 2.384 96 V HA 0.659 4.950 4.120 -0.115 -0.240 0.287 96 V C -0.503 175.544 176.094 -0.079 0.000 1.020 96 V CA -1.379 60.852 62.300 -0.115 0.000 0.850 96 V CB 1.082 32.842 31.823 -0.104 0.000 0.987 96 V HN -0.192 7.918 8.190 -0.134 0.000 0.436 97 Q N 6.462 126.227 119.800 -0.059 0.000 2.340 97 Q HA 0.323 4.564 4.340 -0.166 0.000 0.268 97 Q C -1.209 174.667 176.000 -0.208 0.000 1.031 97 Q CA -1.610 54.113 55.803 -0.133 0.000 0.804 97 Q CB 4.133 32.840 28.738 -0.053 0.000 1.286 97 Q HN 0.411 8.667 8.270 -0.022 0.000 0.448 98 E N 4.192 124.177 120.200 -0.358 0.000 2.354 98 E HA -0.017 4.254 4.350 -0.131 0.000 0.269 98 E C -1.257 174.989 176.600 -0.591 0.000 1.036 98 E CA 0.640 56.854 56.400 -0.309 0.000 0.876 98 E CB 0.630 30.197 29.700 -0.222 0.000 1.009 98 E HN 0.291 8.439 8.360 -0.353 0.000 0.416 99 F N 2.997 122.948 119.950 0.003 0.000 2.639 99 F HA 0.040 4.568 4.527 0.002 0.000 0.326 99 F C 0.190 175.993 175.800 0.004 0.000 1.150 99 F CA 0.215 58.216 58.000 0.002 0.000 1.057 99 F CB 1.732 40.731 39.000 -0.002 0.000 1.300 99 F HN -0.465 7.862 8.300 0.045 0.000 0.486 100 G N 2.001 110.933 108.800 0.219 0.000 2.157 100 G HA2 -0.310 3.713 3.960 0.105 0.000 0.248 100 G HA3 -0.310 3.717 3.960 0.111 0.000 0.248 100 G C -1.691 173.255 174.900 0.077 0.000 0.979 100 G CA -0.127 45.046 45.100 0.121 0.000 0.650 100 G HN 0.309 8.751 8.290 0.253 0.000 0.529 101 V N 1.816 121.768 119.914 0.062 0.000 2.435 101 V HA 0.187 4.329 4.120 0.037 0.000 0.290 101 V C -1.422 174.685 176.094 0.022 0.000 1.030 101 V CA -2.378 59.943 62.300 0.034 0.000 0.881 101 V CB 1.051 32.886 31.823 0.020 0.000 0.983 101 V HN -0.505 7.667 8.190 0.069 0.060 0.445 102 P HA 0.066 4.496 4.420 0.016 0.000 0.274 102 P C -1.497 175.807 177.300 0.005 0.000 1.260 102 P CA -0.757 62.351 63.100 0.014 0.000 0.793 102 P CB 0.674 32.382 31.700 0.014 0.000 1.048 103 V N 0.041 119.957 119.914 0.003 0.000 2.493 103 V HA -0.100 4.016 4.120 -0.006 0.000 0.292 103 V C -0.763 175.331 176.094 -0.001 0.000 1.016 103 V CA 0.723 63.022 62.300 -0.002 0.000 1.097 103 V CB 0.097 31.919 31.823 -0.001 0.000 0.947 103 V HN -0.101 8.092 8.190 0.006 0.000 0.479 104 Q N 9.078 128.876 119.800 -0.004 0.000 2.644 104 Q HA 0.386 4.725 4.340 -0.001 0.000 0.245 104 Q C -1.779 174.218 176.000 -0.005 0.000 1.064 104 Q CA -2.648 53.153 55.803 -0.003 0.000 0.860 104 Q CB 0.499 29.236 28.738 -0.003 0.000 1.145 104 Q HN 0.220 8.485 8.270 -0.008 0.000 0.515 105 P HA 0.214 4.631 4.420 -0.005 0.000 0.273 105 P C -1.860 175.438 177.300 -0.003 0.000 1.250 105 P CA -1.247 61.850 63.100 -0.004 0.000 0.793 105 P CB -0.410 31.288 31.700 -0.003 0.000 1.011 106 P HA 0.117 4.535 4.420 -0.003 0.000 0.272 106 P C -0.719 176.579 177.300 -0.002 0.000 1.240 106 P CA -0.378 62.720 63.100 -0.003 0.000 0.791 106 P CB 0.651 32.349 31.700 -0.003 0.000 0.978 107 R N -0.057 120.441 120.500 -0.002 0.000 2.441 107 R HA 0.277 4.616 4.340 -0.002 0.000 0.284 107 R C -1.543 174.756 176.300 -0.002 0.000 1.070 107 R CA -1.441 54.658 56.100 -0.002 0.000 1.047 107 R CB 0.023 30.322 30.300 -0.002 0.000 1.016 107 R HN 0.190 8.458 8.270 -0.002 0.000 0.477 108 P HA -0.008 4.411 4.420 -0.001 0.000 0.264 108 P C -1.130 176.169 177.300 -0.002 0.000 1.537 108 P CA -0.117 62.982 63.100 -0.001 0.000 1.189 108 P CB -1.088 30.611 31.700 -0.001 0.000 1.687 109 T N 1.212 115.765 114.554 -0.002 0.000 2.829 109 T HA 0.241 4.591 4.350 -0.001 0.000 0.282 109 T C -0.703 173.996 174.700 -0.001 0.000 0.990 109 T CA -0.827 61.272 62.100 -0.002 0.000 1.028 109 T CB 1.383 70.250 68.868 -0.002 0.000 0.951 109 T HN -0.317 7.922 8.240 -0.002 0.000 0.460 110 D N 4.693 125.092 120.400 -0.001 0.000 2.277 110 D HA 0.224 4.863 4.640 -0.001 0.000 0.250 110 D C -1.238 175.061 176.300 -0.001 0.000 1.032 110 D CA -2.251 51.748 54.000 -0.001 0.000 0.947 110 D CB 0.257 41.057 40.800 -0.001 0.000 1.159 110 D HN 0.071 8.440 8.370 -0.001 0.000 0.460 111 P HA -0.086 4.334 4.420 -0.001 0.000 0.239 111 P C -1.205 176.094 177.300 -0.001 0.000 1.184 111 P CA 0.150 63.250 63.100 -0.001 0.000 0.760 111 P CB 0.176 31.875 31.700 -0.001 0.000 0.884 112 N N -4.125 114.574 118.700 -0.001 0.000 2.818 112 N HA -0.350 4.390 4.740 -0.001 0.000 0.250 112 N C -1.022 174.487 175.510 -0.001 0.000 1.108 112 N CA 0.511 53.561 53.050 -0.001 0.000 0.745 112 N CB -1.041 37.445 38.487 -0.001 0.000 1.104 112 N HN -0.225 8.041 8.380 -0.001 0.113 0.557 113 L N -5.388 115.834 121.223 -0.001 0.000 2.425 113 L HA 0.124 4.464 4.340 -0.001 0.000 0.225 113 L C -0.203 176.667 176.870 -0.001 0.000 1.222 113 L CA 0.271 55.110 54.840 -0.001 0.000 0.832 113 L CB 0.359 42.417 42.059 -0.001 0.000 1.238 113 L HN -0.739 7.468 8.230 -0.001 0.023 0.533 114 I N -5.038 115.532 120.570 -0.001 0.000 2.692 114 I HA 0.153 4.323 4.170 -0.001 0.000 0.284 114 I C -1.023 175.094 176.117 -0.001 0.000 1.159 114 I CA -1.689 59.611 61.300 -0.001 0.000 1.423 114 I CB -0.908 37.092 38.000 -0.000 0.000 1.380 114 I HN -0.090 8.120 8.210 -0.001 0.000 0.580 115 P HA 0.164 4.584 4.420 -0.001 0.000 0.272 115 P C -1.336 175.964 177.300 -0.000 0.000 1.240 115 P CA -0.673 62.426 63.100 -0.001 0.000 0.791 115 P CB 0.869 32.569 31.700 -0.001 0.000 0.978 116 S N -0.558 115.142 115.700 -0.000 0.000 2.430 116 S HA 0.049 4.518 4.470 -0.000 0.000 0.289 116 S C 0.104 174.704 174.600 -0.000 0.000 1.143 116 S CA -1.059 57.141 58.200 -0.000 0.000 1.067 116 S CB 0.369 63.569 63.200 -0.000 0.000 0.964 116 S HN -0.030 8.279 8.310 -0.000 0.000 0.485 117 A N 9.403 132.223 122.820 -0.000 0.000 1.834 117 A HA -0.064 4.256 4.320 -0.000 0.000 0.216 117 A C -1.113 176.470 177.584 -0.000 0.000 1.203 117 A CA 0.959 52.996 52.037 -0.000 0.000 0.621 117 A CB -2.048 16.952 19.000 -0.000 0.000 0.841 117 A HN 0.590 8.740 8.150 -0.000 0.000 0.446 118 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 118 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 118 P CB 0.000 31.700 31.700 -0.000 0.000 0.726