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 2dmi_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGKLY GSIFTGASKF RCKDCSAAYD TLVELTVHMN ETGHYRDDNH DATA SEQUENCE ETDNNNPKRW SKPRKRSLLE MEGKEDAQKV LKCMYCGHSF ESLQDLSVHM DATA SEQUENCE IKTKHYQKVS GPSSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 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 0.165 115.865 115.700 -0.000 0.000 2.428 2 S HA 0.559 5.029 4.470 -0.000 0.000 0.269 2 S C -1.094 173.506 174.600 -0.001 0.000 1.026 2 S CA -0.464 57.736 58.200 -0.000 0.000 1.019 2 S CB 0.425 63.625 63.200 -0.001 0.000 1.191 2 S HN 0.839 9.149 8.310 -0.000 0.000 0.429 3 S N 2.933 118.633 115.700 -0.001 0.000 2.586 3 S HA 0.772 5.242 4.470 -0.001 0.000 0.277 3 S C -1.114 173.486 174.600 -0.001 0.000 1.131 3 S CA -0.509 57.691 58.200 -0.001 0.000 0.848 3 S CB 1.090 64.290 63.200 -0.001 0.000 1.091 3 S HN 0.487 8.797 8.310 -0.000 0.000 0.453 4 G N 1.256 110.055 108.800 -0.001 0.000 2.349 4 G HA2 0.555 4.515 3.960 -0.000 0.000 0.294 4 G HA3 0.555 4.515 3.960 -0.000 0.000 0.294 4 G C -2.359 172.540 174.900 -0.002 0.000 1.380 4 G CA -0.788 44.312 45.100 -0.001 0.000 0.811 4 G HN 0.574 8.863 8.290 -0.001 0.000 0.519 5 S N -0.151 115.549 115.700 -0.001 0.000 2.556 5 S HA 0.708 5.176 4.470 -0.004 0.000 0.271 5 S C -1.320 173.279 174.600 -0.002 0.000 1.135 5 S CA -0.559 57.640 58.200 -0.003 0.000 0.858 5 S CB 2.379 65.578 63.200 -0.003 0.000 1.114 5 S HN 0.763 9.073 8.310 -0.000 0.000 0.468 6 S N 0.424 116.122 115.700 -0.004 0.000 2.636 6 S HA 0.499 4.969 4.470 0.000 0.000 0.266 6 S C -1.731 172.866 174.600 -0.006 0.000 1.147 6 S CA -0.433 57.766 58.200 -0.002 0.000 0.815 6 S CB 1.946 65.146 63.200 0.000 0.000 1.119 6 S HN 0.569 8.875 8.310 -0.006 0.000 0.470 7 G N 0.170 108.967 108.800 -0.004 0.000 2.499 7 G HA2 -0.170 3.786 3.960 -0.007 0.000 0.474 7 G HA3 -0.170 3.780 3.960 -0.018 0.000 0.474 7 G C -1.705 173.186 174.900 -0.014 0.000 1.044 7 G CA -0.544 44.550 45.100 -0.011 0.000 1.316 7 G HN -0.017 8.274 8.290 0.002 0.000 0.617 8 K N 3.781 124.184 120.400 0.005 0.000 2.484 8 K HA 0.270 4.585 4.320 -0.008 0.000 0.226 8 K C -1.445 175.185 176.600 0.050 0.000 1.031 8 K CA -0.443 55.858 56.287 0.024 0.000 1.026 8 K CB 0.371 32.905 32.500 0.058 0.000 1.412 8 K HN 0.093 8.350 8.250 0.012 0.000 0.492 9 L N 1.903 123.124 121.223 -0.002 0.000 2.388 9 L HA 0.406 4.817 4.340 0.117 0.000 0.264 9 L C -1.084 175.764 176.870 -0.038 0.000 0.998 9 L CA 0.371 55.232 54.840 0.036 0.000 0.817 9 L CB 2.021 44.081 42.059 0.003 0.000 1.338 9 L HN 0.131 8.318 8.230 -0.072 0.000 0.414 10 Y N 2.116 122.407 120.300 -0.015 0.000 2.659 10 Y HA 0.397 4.936 4.550 -0.019 0.000 0.333 10 Y C -0.174 175.707 175.900 -0.032 0.000 1.064 10 Y CA -1.026 57.063 58.100 -0.020 0.000 1.141 10 Y CB 1.717 40.169 38.460 -0.013 0.000 1.316 10 Y HN -0.113 8.307 8.280 0.233 0.000 0.509 11 G N 0.822 109.699 108.800 0.128 0.000 3.246 11 G HA2 -0.116 3.863 3.960 0.031 0.000 0.234 11 G HA3 -0.116 3.845 3.960 0.000 0.000 0.234 11 G C -1.190 173.674 174.900 -0.059 0.000 3.750 11 G CA -0.397 44.717 45.100 0.023 0.000 0.588 11 G HN 0.467 8.872 8.290 0.191 0.000 0.345 12 S N -0.026 115.628 115.700 -0.077 0.000 2.751 12 S HA 0.271 4.555 4.470 -0.311 0.000 0.247 12 S C 0.187 174.487 174.600 -0.501 0.000 1.103 12 S CA -1.353 56.685 58.200 -0.270 0.000 1.090 12 S CB 0.169 63.272 63.200 -0.161 0.000 0.928 12 S HN 0.162 8.479 8.310 0.012 0.000 0.502 13 I N -0.443 119.952 120.570 -0.292 0.000 2.710 13 I HA -0.050 4.071 4.170 -0.082 0.000 0.286 13 I C -1.300 174.598 176.117 -0.365 0.000 1.181 13 I CA 0.559 61.734 61.300 -0.208 0.000 1.430 13 I CB 0.293 38.248 38.000 -0.074 0.000 1.367 13 I HN -0.401 7.641 8.210 -0.182 0.059 0.577 14 F N 6.167 126.126 119.950 0.014 0.000 2.427 14 F HA 0.326 4.858 4.527 0.008 0.000 0.346 14 F C 0.307 176.110 175.800 0.004 0.000 1.120 14 F CA -0.545 57.460 58.000 0.008 0.000 1.033 14 F CB 1.236 40.240 39.000 0.007 0.000 1.126 14 F HN -0.051 8.384 8.300 0.226 0.000 0.462 15 T N 0.913 115.555 114.554 0.148 0.000 2.930 15 T HA 0.298 4.701 4.350 0.089 0.000 0.313 15 T C -0.265 174.480 174.700 0.075 0.000 1.019 15 T CA -0.185 61.967 62.100 0.087 0.000 1.004 15 T CB 0.634 69.527 68.868 0.041 0.000 0.987 15 T HN 0.441 8.760 8.240 0.132 0.000 0.456 16 G N 3.940 112.779 108.800 0.065 0.000 2.761 16 G HA2 0.036 4.018 3.960 0.036 0.000 0.296 16 G HA3 0.036 4.026 3.960 0.050 0.000 0.296 16 G C -2.008 172.906 174.900 0.023 0.000 1.416 16 G CA 0.361 45.487 45.100 0.044 0.000 1.105 16 G HN 0.045 8.375 8.290 0.066 0.000 0.565 17 A N 2.314 125.141 122.820 0.013 0.000 2.430 17 A HA 0.533 4.851 4.320 -0.003 0.000 0.300 17 A C -0.968 176.613 177.584 -0.004 0.000 1.124 17 A CA -0.498 51.539 52.037 -0.000 0.000 0.766 17 A CB 1.669 20.666 19.000 -0.005 0.000 1.328 17 A HN 0.162 8.321 8.150 0.016 0.000 0.424 18 S N -0.638 115.052 115.700 -0.015 0.000 2.571 18 S HA 0.218 4.693 4.470 0.009 0.000 0.284 18 S C 0.040 174.614 174.600 -0.045 0.000 1.128 18 S CA -0.577 57.617 58.200 -0.009 0.000 0.970 18 S CB 1.671 64.867 63.200 -0.008 0.000 1.039 18 S HN -0.129 8.167 8.310 -0.023 0.000 0.485 19 K N 3.215 123.582 120.400 -0.056 0.000 1.967 19 K HA -0.000 4.152 4.320 -0.280 0.000 0.212 19 K C 0.050 176.404 176.600 -0.409 0.000 1.044 19 K CA 1.627 57.748 56.287 -0.276 0.000 0.942 19 K CB 0.487 32.803 32.500 -0.305 0.000 0.726 19 K HN 0.470 8.731 8.250 0.017 0.000 0.440 20 F N -2.184 117.813 119.950 0.077 0.000 2.497 20 F HA 0.176 4.748 4.527 0.076 0.000 0.331 20 F C -0.945 174.912 175.800 0.094 0.000 1.060 20 F CA -0.543 57.516 58.000 0.098 0.000 0.989 20 F CB 1.454 40.537 39.000 0.138 0.000 1.245 20 F HN -0.381 8.094 8.300 0.292 0.000 0.486 21 R N -2.960 117.715 120.500 0.292 0.000 2.707 21 R HA 0.328 4.745 4.340 0.128 0.000 0.272 21 R C -2.114 174.314 176.300 0.213 0.000 1.011 21 R CA -1.113 55.093 56.100 0.176 0.000 0.893 21 R CB 3.740 34.095 30.300 0.092 0.000 1.233 21 R HN 0.318 8.788 8.270 0.334 0.000 0.464 22 C N 1.708 121.116 119.300 0.179 0.000 2.350 22 C HA 0.233 4.865 4.460 0.286 0.000 0.348 22 C C 0.029 175.123 174.990 0.174 0.000 1.260 22 C CA -1.086 58.077 59.018 0.241 0.000 1.966 22 C CB 1.742 29.674 27.740 0.321 0.000 2.380 22 C HN 0.354 8.645 8.230 0.102 0.000 0.535 23 K N 6.409 126.915 120.400 0.177 0.000 1.980 23 K HA -0.277 4.099 4.320 0.093 0.000 0.208 23 K C 0.786 177.414 176.600 0.047 0.000 1.043 23 K CA 3.289 59.642 56.287 0.110 0.000 0.938 23 K CB 0.114 32.687 32.500 0.121 0.000 0.724 23 K HN -0.041 8.343 8.250 0.225 0.000 0.438 24 D N -1.803 118.591 120.400 -0.010 0.000 2.242 24 D HA -0.166 4.369 4.640 -0.175 0.000 0.193 24 D C 0.708 176.939 176.300 -0.116 0.000 1.005 24 D CA 2.681 56.550 54.000 -0.220 0.000 0.856 24 D CB 0.360 40.655 40.800 -0.842 0.000 1.001 24 D HN 0.150 8.548 8.370 0.047 0.000 0.452 25 C N -3.441 115.879 119.300 0.033 0.000 2.365 25 C HA 0.094 4.587 4.460 0.055 0.000 0.374 25 C C -0.551 174.485 174.990 0.077 0.000 1.318 25 C CA -1.843 57.247 59.018 0.119 0.000 2.239 25 C CB 1.257 29.170 27.740 0.289 0.000 2.144 25 C HN -0.602 7.739 8.230 0.185 0.000 0.581 26 S N 1.271 116.990 115.700 0.030 0.000 2.519 26 S HA 0.045 4.515 4.470 0.001 0.000 0.245 26 S C -0.386 174.171 174.600 -0.071 0.000 1.152 26 S CA 0.348 58.541 58.200 -0.011 0.000 1.175 26 S CB -0.742 62.447 63.200 -0.019 0.000 0.829 26 S HN 0.064 8.393 8.310 0.033 0.000 0.472 27 A N 1.483 124.236 122.820 -0.110 0.000 2.280 27 A HA 0.238 4.384 4.320 -0.290 0.000 0.320 27 A C -1.822 175.496 177.584 -0.443 0.000 1.366 27 A CA -0.979 50.871 52.037 -0.311 0.000 0.938 27 A CB 0.886 19.641 19.000 -0.409 0.000 1.157 27 A HN -0.774 7.266 8.150 -0.034 0.090 0.536 28 A N 4.035 126.599 122.820 -0.426 0.000 2.282 28 A HA 0.182 4.462 4.320 -0.160 -0.057 0.319 28 A C -1.520 175.738 177.584 -0.543 0.000 1.121 28 A CA -0.753 51.096 52.037 -0.314 0.000 0.836 28 A CB 1.755 20.687 19.000 -0.113 0.000 1.146 28 A HN 0.258 8.202 8.150 -0.343 0.000 0.494 29 Y N -1.030 119.333 120.300 0.105 0.000 2.665 29 Y HA 0.206 4.795 4.550 0.066 0.000 0.336 29 Y C -0.208 175.815 175.900 0.205 0.000 1.085 29 Y CA -0.876 57.294 58.100 0.117 0.000 1.096 29 Y CB 3.652 42.164 38.460 0.086 0.000 1.301 29 Y HN 0.020 8.310 8.280 0.205 0.113 0.493 30 D N -0.698 119.924 120.400 0.371 0.000 2.431 30 D HA 0.079 4.870 4.640 0.253 0.000 0.235 30 D C -0.554 176.004 176.300 0.429 0.000 0.980 30 D CA 1.863 56.043 54.000 0.301 0.000 0.912 30 D CB 1.327 42.231 40.800 0.175 0.000 1.056 30 D HN 0.524 9.113 8.370 0.365 0.000 0.494 31 T N -4.820 109.913 114.554 0.298 0.000 2.824 31 T HA 0.231 4.788 4.350 0.345 0.000 0.280 31 T C 0.649 175.244 174.700 -0.174 0.000 0.995 31 T CA -1.576 60.628 62.100 0.173 0.000 1.009 31 T CB 2.829 71.736 68.868 0.065 0.000 0.955 31 T HN -0.773 7.608 8.240 0.235 0.000 0.452 32 L N 5.383 126.263 121.223 -0.571 0.000 2.042 32 L HA -0.251 3.210 4.340 -1.466 0.000 0.210 32 L C 1.386 177.992 176.870 -0.439 0.000 1.076 32 L CA 3.167 57.428 54.840 -0.965 0.000 0.749 32 L CB -0.403 41.157 42.059 -0.832 0.000 0.893 32 L HN 0.636 8.716 8.230 -0.251 0.000 0.432 33 V N -2.194 117.567 119.914 -0.255 0.000 2.546 33 V HA -0.365 3.658 4.120 -0.162 0.000 0.254 33 V C 1.613 177.583 176.094 -0.206 0.000 1.076 33 V CA 2.951 65.146 62.300 -0.176 0.000 1.087 33 V CB -0.317 31.444 31.823 -0.103 0.000 0.674 33 V HN -0.004 8.056 8.190 -0.203 0.008 0.470 34 E N -1.285 118.761 120.200 -0.257 0.000 2.086 34 E HA -0.196 3.988 4.350 -0.276 0.000 0.190 34 E C 2.141 178.355 176.600 -0.644 0.000 0.975 34 E CA 2.506 58.690 56.400 -0.361 0.000 0.813 34 E CB 0.209 29.741 29.700 -0.279 0.000 0.768 34 E HN -0.534 7.516 8.360 -0.239 0.166 0.457 35 L N 0.187 121.042 121.223 -0.615 0.000 1.976 35 L HA -0.325 3.415 4.340 -0.999 0.000 0.209 35 L C 1.372 178.092 176.870 -0.249 0.000 1.071 35 L CA 3.591 58.124 54.840 -0.512 0.000 0.746 35 L CB -0.210 41.749 42.059 -0.167 0.000 0.890 35 L HN -0.575 7.294 8.230 -0.467 0.081 0.432 36 T N -0.680 113.748 114.554 -0.209 0.000 2.620 36 T HA -0.547 3.765 4.350 -0.063 0.000 0.267 36 T C 1.854 176.475 174.700 -0.132 0.000 1.044 36 T CA 4.385 66.411 62.100 -0.123 0.000 1.161 36 T CB -0.881 67.920 68.868 -0.113 0.000 0.862 36 T HN 0.000 8.079 8.240 -0.269 0.000 0.438 37 V N 1.484 121.301 119.914 -0.161 0.000 2.317 37 V HA -0.539 3.511 4.120 -0.116 0.000 0.251 37 V C 1.744 177.762 176.094 -0.127 0.000 1.065 37 V CA 4.684 66.901 62.300 -0.138 0.000 1.049 37 V CB -0.655 31.082 31.823 -0.144 0.000 0.651 37 V HN -0.462 7.613 8.190 -0.195 -0.002 0.450 38 H N 0.457 119.388 119.070 -0.232 0.000 2.363 38 H HA -0.109 4.349 4.556 -0.163 0.000 0.301 38 H C 2.552 177.767 175.328 -0.188 0.000 1.074 38 H CA 3.205 59.144 56.048 -0.182 0.000 1.354 38 H CB 0.156 29.850 29.762 -0.113 0.000 1.397 38 H HN -0.165 7.928 8.280 -0.137 0.105 0.516 39 M N -1.138 118.295 119.600 -0.278 0.000 2.144 39 M HA -0.541 3.676 4.480 -0.451 -0.008 0.260 39 M C 1.424 177.419 176.300 -0.507 0.000 1.067 39 M CA 4.498 59.563 55.300 -0.392 0.000 1.095 39 M CB -0.212 32.275 32.600 -0.189 0.000 1.365 39 M HN 0.129 8.290 8.290 -0.089 0.076 0.406 40 N N -2.548 115.955 118.700 -0.328 0.000 2.349 40 N HA -0.098 4.468 4.740 -0.290 0.000 0.180 40 N C 2.544 177.915 175.510 -0.232 0.000 1.024 40 N CA 2.459 55.358 53.050 -0.252 0.000 0.869 40 N CB 0.578 38.983 38.487 -0.137 0.000 1.022 40 N HN -0.229 7.985 8.380 -0.249 0.017 0.433 41 E N -0.043 120.027 120.200 -0.217 0.000 2.048 41 E HA -0.281 3.993 4.350 -0.127 0.000 0.202 41 E C 2.044 178.513 176.600 -0.218 0.000 1.021 41 E CA 2.698 58.993 56.400 -0.175 0.000 0.825 41 E CB 0.242 29.863 29.700 -0.131 0.000 0.756 41 E HN 0.190 8.313 8.360 -0.207 0.112 0.454 42 T N -6.584 107.744 114.554 -0.376 0.000 2.939 42 T HA -0.056 4.147 4.350 -0.245 0.000 0.254 42 T C 1.549 176.055 174.700 -0.323 0.000 1.041 42 T CA 0.922 62.778 62.100 -0.406 0.000 1.142 42 T CB 2.163 70.583 68.868 -0.746 0.000 0.874 42 T HN -0.090 7.847 8.240 -0.505 0.000 0.452 43 G N 2.225 110.783 108.800 -0.402 0.000 2.545 43 G HA2 -0.170 3.602 3.960 -0.331 0.000 0.195 43 G HA3 -0.170 3.709 3.960 -0.134 0.000 0.195 43 G C -0.064 174.631 174.900 -0.341 0.000 1.009 43 G CA -0.437 44.489 45.100 -0.289 0.000 0.703 43 G HN -0.719 7.156 8.290 -0.552 0.084 0.479 44 H N 1.161 119.987 119.070 -0.408 0.000 2.942 44 H HA -0.277 4.365 4.556 -0.113 -0.154 0.384 44 H C -0.808 174.282 175.328 -0.396 0.000 1.438 44 H CA 1.193 57.089 56.048 -0.252 0.000 1.453 44 H CB 0.480 30.194 29.762 -0.080 0.000 1.451 44 H HN -0.572 7.487 8.280 -0.271 0.059 0.604 45 Y N -4.450 115.962 120.300 0.186 0.000 2.655 45 Y HA 0.097 4.728 4.550 0.135 0.000 0.336 45 Y C -0.929 175.089 175.900 0.197 0.000 1.154 45 Y CA -0.968 57.224 58.100 0.153 0.000 1.055 45 Y CB 4.403 42.926 38.460 0.105 0.000 1.295 45 Y HN -0.493 8.089 8.280 0.271 -0.139 0.465 46 R N 0.193 120.956 120.500 0.438 0.000 2.980 46 R HA -0.023 4.495 4.340 0.295 0.000 0.285 46 R C -0.658 175.826 176.300 0.306 0.000 1.072 46 R CA 0.964 57.258 56.100 0.323 0.000 1.203 46 R CB 0.503 30.956 30.300 0.254 0.000 1.163 46 R HN 0.009 8.589 8.270 0.516 0.000 0.545 47 D N -1.091 119.445 120.400 0.226 0.000 2.514 47 D HA -0.064 4.703 4.640 0.210 0.000 0.249 47 D C -0.498 175.891 176.300 0.149 0.000 1.036 47 D CA 0.430 54.541 54.000 0.186 0.000 0.911 47 D CB 1.217 42.098 40.800 0.135 0.000 1.145 47 D HN 0.131 8.626 8.370 0.207 0.000 0.495 48 D N 1.983 122.440 120.400 0.094 0.000 2.694 48 D HA -0.270 4.392 4.640 0.036 0.000 0.223 48 D C -0.052 176.238 176.300 -0.017 0.000 1.158 48 D CA 1.391 55.407 54.000 0.026 0.000 0.859 48 D CB -0.014 40.787 40.800 0.002 0.000 1.210 48 D HN -0.039 8.402 8.370 0.118 0.000 0.506 49 N N 1.464 120.160 118.700 -0.007 0.000 2.181 49 N HA -0.383 4.396 4.740 0.065 0.000 0.251 49 N C -0.739 174.725 175.510 -0.077 0.000 1.234 49 N CA 1.597 54.651 53.050 0.007 0.000 0.835 49 N CB 0.711 39.200 38.487 0.002 0.000 1.082 49 N HN 0.078 8.459 8.380 0.002 0.000 0.460 50 H N 1.392 120.464 119.070 0.004 0.000 2.529 50 H HA 0.205 4.755 4.556 -0.009 0.000 0.348 50 H C -0.169 175.152 175.328 -0.012 0.000 1.079 50 H CA -0.344 55.699 56.048 -0.009 0.000 1.198 50 H CB 1.865 31.613 29.762 -0.023 0.000 1.521 50 H HN 0.214 8.588 8.280 0.156 0.000 0.514 51 E N 4.850 125.095 120.200 0.074 0.000 2.597 51 E HA 0.259 4.634 4.350 0.041 0.000 0.235 51 E C -0.604 176.024 176.600 0.046 0.000 1.155 51 E CA -0.591 55.834 56.400 0.042 0.000 1.199 51 E CB -1.234 28.471 29.700 0.008 0.000 1.409 51 E HN 0.427 8.808 8.360 0.035 0.000 0.453 52 T N 2.023 116.609 114.554 0.053 0.000 3.258 52 T HA 0.086 4.449 4.350 0.021 0.000 0.263 52 T C -1.014 173.692 174.700 0.010 0.000 0.983 52 T CA 0.477 62.592 62.100 0.025 0.000 0.907 52 T CB 0.243 69.114 68.868 0.005 0.000 1.096 52 T HN -0.031 8.204 8.240 0.067 0.046 0.556 53 D N -0.487 119.920 120.400 0.012 0.000 2.927 53 D HA 0.114 4.757 4.640 0.004 0.000 0.219 53 D C -0.715 175.588 176.300 0.004 0.000 1.248 53 D CA -0.090 53.914 54.000 0.007 0.000 0.861 53 D CB 1.925 42.731 40.800 0.010 0.000 1.677 53 D HN -0.660 7.632 8.370 0.016 0.088 0.511 54 N N 2.165 120.866 118.700 0.002 0.000 2.557 54 N HA -0.043 4.692 4.740 -0.008 0.000 0.217 54 N C -0.380 175.130 175.510 -0.000 0.000 1.062 54 N CA 0.293 53.340 53.050 -0.004 0.000 0.863 54 N CB 1.208 39.690 38.487 -0.008 0.000 1.390 54 N HN 0.149 8.531 8.380 0.003 0.000 0.445 55 N N 1.648 120.353 118.700 0.008 0.000 2.386 55 N HA -0.188 4.563 4.740 0.019 0.000 0.273 55 N C -1.049 174.477 175.510 0.028 0.000 1.331 55 N CA 0.358 53.419 53.050 0.019 0.000 0.891 55 N CB 0.169 38.669 38.487 0.021 0.000 1.139 55 N HN 0.065 8.449 8.380 0.007 0.000 0.487 56 N N 5.086 123.809 118.700 0.039 0.000 2.589 56 N HA 0.159 4.926 4.740 0.045 0.000 0.232 56 N C -1.571 173.996 175.510 0.094 0.000 1.015 56 N CA -3.513 49.571 53.050 0.057 0.000 0.931 56 N CB 0.408 38.925 38.487 0.049 0.000 1.150 56 N HN 0.088 8.489 8.380 0.036 0.000 0.512 57 P HA -0.143 4.322 4.420 0.076 0.000 0.234 57 P C -1.049 176.299 177.300 0.080 0.000 1.167 57 P CA 0.532 63.674 63.100 0.071 0.000 0.763 57 P CB 0.172 31.899 31.700 0.045 0.000 0.835 58 K N -1.272 119.186 120.400 0.098 0.000 2.285 58 K HA 0.057 4.419 4.320 0.069 0.000 0.286 58 K C -0.709 175.992 176.600 0.167 0.000 1.072 58 K CA -0.968 55.380 56.287 0.102 0.000 0.913 58 K CB -0.299 32.255 32.500 0.090 0.000 1.067 58 K HN -0.482 7.744 8.250 0.096 0.082 0.479 59 R N 5.375 125.931 120.500 0.094 0.000 2.590 59 R HA -0.129 4.247 4.340 0.059 0.000 0.274 59 R C -0.681 175.683 176.300 0.106 0.000 1.061 59 R CA 0.299 56.415 56.100 0.027 0.000 1.081 59 R CB 0.646 30.872 30.300 -0.123 0.000 0.984 59 R HN 0.254 8.553 8.270 0.047 0.000 0.448 60 W N 3.990 125.291 121.300 0.001 0.000 2.570 60 W HA 0.288 4.949 4.660 0.001 0.000 0.337 60 W C -0.812 175.708 176.519 0.001 0.000 1.067 60 W CA -1.174 56.172 57.345 0.001 0.000 1.229 60 W CB 0.450 29.911 29.460 0.001 0.000 1.355 60 W HN 0.108 8.166 8.180 -0.204 0.000 0.555 61 S N 2.190 117.959 115.700 0.115 0.000 2.658 61 S HA -0.199 4.234 4.470 -0.062 0.000 0.249 61 S C 0.079 174.696 174.600 0.028 0.000 1.363 61 S CA -0.050 58.163 58.200 0.021 0.000 0.964 61 S CB 0.551 63.790 63.200 0.066 0.000 0.973 61 S HN -0.077 8.355 8.310 0.203 0.000 0.588 62 K N 1.560 121.969 120.400 0.015 0.000 2.591 62 K HA -0.181 4.129 4.320 -0.017 0.000 0.280 62 K C -1.266 175.432 176.600 0.162 0.000 0.964 62 K CA -0.024 56.287 56.287 0.040 0.000 1.014 62 K CB -0.552 31.966 32.500 0.029 0.000 0.877 62 K HN 0.109 8.360 8.250 0.002 0.000 0.502 63 P HA -0.044 4.592 4.420 0.359 0.000 0.275 63 P C -1.133 176.246 177.300 0.132 0.000 1.270 63 P CA -0.350 62.895 63.100 0.242 0.000 0.791 63 P CB 0.756 32.588 31.700 0.218 0.000 1.089 64 R N -0.382 120.176 120.500 0.097 0.000 2.457 64 R HA 0.076 4.450 4.340 0.056 0.000 0.284 64 R C -0.470 175.856 176.300 0.044 0.000 1.024 64 R CA 0.042 56.175 56.100 0.056 0.000 1.025 64 R CB 0.306 30.625 30.300 0.032 0.000 1.063 64 R HN 0.250 8.580 8.270 0.100 0.000 0.493 65 K N 1.365 121.785 120.400 0.033 0.000 2.546 65 K HA 0.430 4.765 4.320 0.025 0.000 0.264 65 K C -1.840 174.771 176.600 0.019 0.000 0.937 65 K CA -0.836 55.467 56.287 0.026 0.000 0.833 65 K CB 1.935 34.451 32.500 0.027 0.000 1.378 65 K HN 0.224 8.493 8.250 0.031 0.000 0.432 66 R N 1.302 121.811 120.500 0.015 0.000 2.680 66 R HA 0.229 4.575 4.340 0.011 0.000 0.269 66 R C -1.403 174.902 176.300 0.010 0.000 1.026 66 R CA -0.925 55.181 56.100 0.011 0.000 0.889 66 R CB 1.693 31.998 30.300 0.009 0.000 1.241 66 R HN 0.194 8.473 8.270 0.015 0.000 0.463 67 S N 1.047 116.752 115.700 0.008 0.000 2.548 67 S HA 0.119 4.593 4.470 0.008 0.000 0.277 67 S C -0.148 174.456 174.600 0.006 0.000 1.315 67 S CA -0.185 58.020 58.200 0.007 0.000 1.050 67 S CB 0.643 63.847 63.200 0.006 0.000 0.918 67 S HN 0.211 8.526 8.310 0.008 0.000 0.497 68 L N 5.842 127.069 121.223 0.006 0.000 2.599 68 L HA 0.224 4.567 4.340 0.005 0.000 0.241 68 L C -0.701 176.172 176.870 0.005 0.000 1.207 68 L CA -0.540 54.303 54.840 0.005 0.000 0.987 68 L CB -1.023 41.040 42.059 0.006 0.000 1.318 68 L HN 0.308 8.542 8.230 0.006 0.000 0.458 69 L N 0.583 121.809 121.223 0.004 0.000 2.424 69 L HA -0.081 4.261 4.340 0.004 0.000 0.274 69 L C -0.077 176.795 176.870 0.003 0.000 1.284 69 L CA 0.433 55.275 54.840 0.004 0.000 0.819 69 L CB 0.314 42.375 42.059 0.003 0.000 1.081 69 L HN -0.206 8.027 8.230 0.004 0.000 0.577 70 E N -0.546 119.656 120.200 0.003 0.000 2.388 70 E HA 0.444 4.796 4.350 0.003 0.000 0.289 70 E C -1.470 175.131 176.600 0.003 0.000 0.944 70 E CA -0.485 55.916 56.400 0.003 0.000 0.792 70 E CB 2.576 32.278 29.700 0.003 0.000 1.239 70 E HN 0.435 8.796 8.360 0.003 0.000 0.412 71 M N 0.107 119.708 119.600 0.003 0.000 2.853 71 M HA 0.424 4.905 4.480 0.002 0.000 0.273 71 M C -1.996 174.306 176.300 0.003 0.000 1.128 71 M CA -0.816 54.485 55.300 0.002 0.000 0.814 71 M CB 2.231 34.832 32.600 0.002 0.000 1.667 71 M HN 0.225 8.517 8.290 0.003 0.000 0.519 72 E N 1.194 121.396 120.200 0.003 0.000 2.316 72 E HA 0.390 4.742 4.350 0.004 0.000 0.258 72 E C -1.420 175.182 176.600 0.003 0.000 0.952 72 E CA -0.749 55.653 56.400 0.003 0.000 0.818 72 E CB 1.307 31.009 29.700 0.004 0.000 1.260 72 E HN 0.102 8.463 8.360 0.002 0.000 0.416 73 G N 0.081 108.883 108.800 0.004 0.000 3.234 73 G HA2 0.068 4.029 3.960 0.002 0.000 0.159 73 G HA3 0.068 4.031 3.960 0.005 0.000 0.159 73 G C -0.704 174.198 174.900 0.004 0.000 1.175 73 G CA -0.725 44.377 45.100 0.004 0.000 0.900 73 G HN 0.340 8.633 8.290 0.005 0.000 0.621 74 K N 2.234 122.638 120.400 0.006 0.000 2.111 74 K HA -0.003 4.320 4.320 0.005 0.000 0.249 74 K C -0.875 175.732 176.600 0.012 0.000 1.157 74 K CA -0.134 56.157 56.287 0.007 0.000 1.048 74 K CB -1.917 30.587 32.500 0.008 0.000 1.498 74 K HN 0.179 8.433 8.250 0.006 0.000 0.344 75 E N 2.498 122.704 120.200 0.010 0.000 2.175 75 E HA 0.096 4.455 4.350 0.015 0.000 0.278 75 E C -1.058 175.550 176.600 0.013 0.000 0.969 75 E CA -0.203 56.204 56.400 0.012 0.000 0.796 75 E CB 1.258 30.963 29.700 0.010 0.000 1.104 75 E HN -0.232 8.108 8.360 0.008 0.025 0.395 76 D N 1.837 122.247 120.400 0.017 0.000 2.479 76 D HA 0.134 4.782 4.640 0.014 0.000 0.246 76 D C -0.733 175.579 176.300 0.019 0.000 1.336 76 D CA -0.199 53.811 54.000 0.017 0.000 0.967 76 D CB 0.881 41.694 40.800 0.022 0.000 1.275 76 D HN 0.206 8.587 8.370 0.019 0.000 0.577 77 A N 3.211 126.040 122.820 0.015 0.000 3.015 77 A HA 0.100 4.430 4.320 0.017 0.000 0.293 77 A C -0.137 177.456 177.584 0.015 0.000 1.572 77 A CA -0.119 51.927 52.037 0.015 0.000 1.274 77 A CB -0.831 18.176 19.000 0.012 0.000 1.156 77 A HN 0.179 8.337 8.150 0.013 0.000 0.562 78 Q N 0.415 120.227 119.800 0.020 0.000 2.207 78 Q HA 0.180 4.530 4.340 0.016 0.000 0.237 78 Q C -0.316 175.697 176.000 0.021 0.000 0.998 78 Q CA -0.578 55.237 55.803 0.020 0.000 0.951 78 Q CB 2.056 30.809 28.738 0.026 0.000 1.213 78 Q HN 0.026 8.273 8.270 0.023 0.037 0.499 79 K N 0.549 120.962 120.400 0.021 0.000 2.826 79 K HA 0.252 4.585 4.320 0.022 0.000 0.206 79 K C -2.270 174.346 176.600 0.026 0.000 1.116 79 K CA 0.237 56.537 56.287 0.021 0.000 1.045 79 K CB 0.291 32.800 32.500 0.016 0.000 0.758 79 K HN 0.364 8.627 8.250 0.020 0.000 0.465 80 V N -2.058 117.877 119.914 0.035 0.000 3.000 80 V HA 0.091 4.238 4.120 0.046 0.000 0.300 80 V C -2.004 174.133 176.094 0.071 0.000 1.251 80 V CA -1.117 61.210 62.300 0.046 0.000 0.972 80 V CB 2.255 34.100 31.823 0.037 0.000 1.065 80 V HN -0.658 7.554 8.190 0.036 0.000 0.431 81 L N 6.577 127.859 121.223 0.099 0.000 2.584 81 L HA -0.022 4.384 4.340 0.110 0.000 0.272 81 L C -1.211 175.791 176.870 0.221 0.000 1.195 81 L CA 1.143 56.071 54.840 0.146 0.000 0.920 81 L CB -0.033 42.116 42.059 0.150 0.000 1.173 81 L HN 0.399 8.683 8.230 0.090 0.000 0.489 82 K N 3.180 123.693 120.400 0.188 0.000 2.553 82 K HA 0.180 4.803 4.320 0.219 -0.171 0.250 82 K C -1.345 175.376 176.600 0.202 0.000 0.953 82 K CA -1.453 54.944 56.287 0.182 0.000 0.800 82 K CB 2.812 35.367 32.500 0.092 0.000 1.243 82 K HN -0.227 8.111 8.250 0.148 0.000 0.435 83 C N 6.785 126.242 119.300 0.262 0.000 2.632 83 C HA 0.079 4.702 4.460 0.272 0.000 0.415 83 C C 0.753 175.895 174.990 0.254 0.000 1.332 83 C CA 0.703 59.896 59.018 0.292 0.000 1.874 83 C CB 1.190 29.165 27.740 0.391 0.000 2.596 83 C HN 0.580 8.989 8.230 0.298 0.000 0.590 84 M N 7.985 127.725 119.600 0.234 0.000 2.492 84 M HA -0.174 4.382 4.480 0.126 0.000 0.262 84 M C 0.571 176.975 176.300 0.173 0.000 1.090 84 M CA 2.496 57.896 55.300 0.166 0.000 1.110 84 M CB 0.020 32.696 32.600 0.127 0.000 1.407 84 M HN 0.528 8.965 8.290 0.245 0.000 0.470 85 Y N 0.257 120.635 120.300 0.130 0.000 2.114 85 Y HA -0.250 4.290 4.550 -0.018 0.000 0.284 85 Y C 0.837 176.737 175.900 -0.001 0.000 1.119 85 Y CA 3.353 61.465 58.100 0.021 0.000 1.108 85 Y CB 0.381 38.805 38.460 -0.059 0.000 0.995 85 Y HN -0.252 8.252 8.280 0.439 0.039 0.491 86 C N -5.107 114.503 119.300 0.517 0.000 2.543 86 C HA 0.238 4.877 4.460 0.299 0.000 0.289 86 C C -0.229 174.888 174.990 0.212 0.000 1.368 86 C CA -0.317 58.931 59.018 0.384 0.000 1.778 86 C CB 1.706 29.775 27.740 0.549 0.000 2.155 86 C HN -0.271 8.355 8.230 0.659 0.000 0.529 87 G N 3.449 112.380 108.800 0.218 0.000 3.043 87 G HA2 -0.290 3.922 3.960 0.119 0.000 0.239 87 G HA3 -0.290 3.712 3.960 0.070 0.000 0.239 87 G C -1.783 173.153 174.900 0.060 0.000 1.042 87 G CA -0.331 44.836 45.100 0.112 0.000 1.189 87 G HN -0.285 8.188 8.290 0.304 0.000 0.578 88 H N 2.668 121.678 119.070 -0.101 0.000 3.078 88 H HA 0.172 4.572 4.556 -0.260 0.000 0.319 88 H C -1.140 173.794 175.328 -0.657 0.000 0.995 88 H CA -2.815 53.021 56.048 -0.353 0.000 1.417 88 H CB 2.137 31.645 29.762 -0.424 0.000 1.598 88 H HN 0.017 8.372 8.280 0.125 0.000 0.515 89 S N 6.737 122.321 115.700 -0.194 0.000 2.563 89 S HA 0.120 4.738 4.470 -0.097 -0.206 0.284 89 S C -0.630 173.618 174.600 -0.587 0.000 1.331 89 S CA 1.867 59.929 58.200 -0.230 0.000 1.047 89 S CB 0.448 63.605 63.200 -0.073 0.000 0.859 89 S HN 0.350 8.639 8.310 -0.035 0.000 0.514 90 F N 3.037 122.955 119.950 -0.054 0.000 2.691 90 F HA 0.253 4.702 4.527 -0.130 0.000 0.334 90 F C -0.272 175.498 175.800 -0.049 0.000 1.107 90 F CA -1.021 56.923 58.000 -0.092 0.000 0.991 90 F CB 3.066 41.996 39.000 -0.116 0.000 1.400 90 F HN 0.298 8.655 8.300 0.096 0.000 0.503 91 E N -0.584 119.722 120.200 0.176 0.000 2.228 91 E HA 0.153 4.543 4.350 0.067 0.000 0.197 91 E C 0.534 177.174 176.600 0.065 0.000 0.909 91 E CA 0.705 57.156 56.400 0.085 0.000 0.911 91 E CB 1.355 31.087 29.700 0.054 0.000 0.887 91 E HN 0.526 9.026 8.360 0.234 0.000 0.481 92 S N -0.837 114.897 115.700 0.055 0.000 2.664 92 S HA 0.265 4.741 4.470 0.011 0.000 0.304 92 S C 0.100 174.683 174.600 -0.030 0.000 1.099 92 S CA -1.229 56.977 58.200 0.009 0.000 1.003 92 S CB 2.292 65.489 63.200 -0.006 0.000 1.092 92 S HN -0.215 8.142 8.310 0.078 0.000 0.525 93 L N 2.818 124.015 121.223 -0.043 0.000 1.976 93 L HA -0.413 3.882 4.340 -0.075 0.000 0.209 93 L C 1.830 178.622 176.870 -0.131 0.000 1.071 93 L CA 3.132 57.927 54.840 -0.076 0.000 0.746 93 L CB -0.278 41.749 42.059 -0.054 0.000 0.890 93 L HN 0.469 8.682 8.230 -0.029 0.000 0.432 94 Q N 0.157 119.894 119.800 -0.104 0.000 2.028 94 Q HA -0.391 3.884 4.340 -0.109 0.000 0.213 94 Q C 1.608 177.494 176.000 -0.190 0.000 1.017 94 Q CA 3.291 59.024 55.803 -0.117 0.000 0.875 94 Q CB -1.027 27.664 28.738 -0.078 0.000 0.962 94 Q HN 0.208 8.433 8.270 -0.074 0.000 0.413 95 D N -2.844 117.429 120.400 -0.213 0.000 2.170 95 D HA -0.319 4.184 4.640 -0.228 0.000 0.193 95 D C 2.171 177.989 176.300 -0.803 0.000 1.004 95 D CA 3.108 56.893 54.000 -0.359 0.000 0.860 95 D CB -0.673 40.008 40.800 -0.200 0.000 0.931 95 D HN 0.290 8.576 8.370 -0.140 0.000 0.448 96 L N -1.013 119.727 121.223 -0.805 0.000 2.023 96 L HA -0.206 3.263 4.340 -1.452 0.000 0.205 96 L C 1.350 178.025 176.870 -0.326 0.000 1.073 96 L CA 2.717 57.078 54.840 -0.797 0.000 0.745 96 L CB -0.452 41.361 42.059 -0.410 0.000 0.900 96 L HN -0.160 7.642 8.230 -0.519 0.117 0.435 97 S N 0.285 115.855 115.700 -0.218 0.000 2.354 97 S HA -0.395 4.006 4.470 -0.114 0.000 0.219 97 S C 2.094 176.624 174.600 -0.116 0.000 1.035 97 S CA 4.133 62.250 58.200 -0.137 0.000 1.037 97 S CB -0.121 63.004 63.200 -0.125 0.000 0.956 97 S HN -0.077 8.098 8.310 -0.226 0.000 0.428 98 V N 0.147 119.986 119.914 -0.124 0.000 2.636 98 V HA -0.469 3.602 4.120 -0.081 0.000 0.258 98 V C 0.586 176.628 176.094 -0.087 0.000 1.092 98 V CA 3.357 65.600 62.300 -0.095 0.000 1.110 98 V CB 0.096 31.867 31.823 -0.088 0.000 0.685 98 V HN 0.168 8.172 8.190 -0.142 0.101 0.481 99 H N -0.410 118.526 119.070 -0.223 0.000 2.355 99 H HA -0.121 4.330 4.556 -0.175 0.000 0.303 99 H C 1.749 176.960 175.328 -0.196 0.000 1.061 99 H CA 3.340 59.257 56.048 -0.219 0.000 1.368 99 H CB 0.335 29.921 29.762 -0.292 0.000 1.412 99 H HN -0.881 7.158 8.280 -0.102 0.180 0.523 100 M N -1.246 118.286 119.600 -0.112 0.000 2.195 100 M HA -0.501 3.909 4.480 -0.115 0.000 0.260 100 M C 1.885 178.198 176.300 0.021 0.000 1.066 100 M CA 4.604 59.891 55.300 -0.022 0.000 1.089 100 M CB -0.105 32.581 32.600 0.144 0.000 1.377 100 M HN -0.068 8.169 8.290 0.032 0.072 0.411 101 I N -1.925 118.629 120.570 -0.025 0.000 2.385 101 I HA -0.392 3.885 4.170 0.179 0.000 0.244 101 I C 1.745 177.802 176.117 -0.100 0.000 1.089 101 I CA 3.692 65.007 61.300 0.026 0.000 1.410 101 I CB -0.210 37.800 38.000 0.017 0.000 1.117 101 I HN -0.366 7.771 8.210 -0.073 0.029 0.429 102 K N -1.423 118.886 120.400 -0.152 0.000 2.286 102 K HA -0.312 3.946 4.320 -0.103 0.000 0.203 102 K C 1.788 178.246 176.600 -0.236 0.000 1.045 102 K CA 3.032 59.225 56.287 -0.157 0.000 0.935 102 K CB -0.051 32.371 32.500 -0.130 0.000 0.737 102 K HN -0.320 7.845 8.250 -0.142 0.000 0.460 103 T N -7.178 107.122 114.554 -0.423 0.000 2.975 103 T HA 0.057 4.216 4.350 -0.320 0.000 0.257 103 T C -0.198 174.287 174.700 -0.358 0.000 1.003 103 T CA -0.435 61.346 62.100 -0.532 0.000 0.932 103 T CB 1.397 69.511 68.868 -1.258 0.000 1.087 103 T HN -0.118 7.786 8.240 -0.477 0.049 0.512 104 K N -1.887 118.340 120.400 -0.287 0.000 3.148 104 K HA -0.432 3.869 4.320 -0.225 -0.116 0.267 104 K C -0.332 176.139 176.600 -0.216 0.000 0.996 104 K CA 1.271 57.417 56.287 -0.235 0.000 0.737 104 K CB -3.324 29.057 32.500 -0.198 0.000 1.308 104 K HN -0.158 7.717 8.250 -0.277 0.209 0.470 105 H N -2.430 116.423 119.070 -0.361 0.000 2.448 105 H HA -0.117 4.012 4.556 -0.711 0.000 0.292 105 H C 1.197 176.514 175.328 -0.019 0.000 1.035 105 H CA 1.369 57.182 56.048 -0.390 0.000 1.349 105 H CB 0.741 30.289 29.762 -0.357 0.000 1.425 105 H HN -0.367 7.789 8.280 -0.205 0.000 0.539 106 Y N -2.294 118.081 120.300 0.126 0.000 2.421 106 Y HA -0.276 4.366 4.550 0.153 0.000 0.292 106 Y C 0.573 176.528 175.900 0.092 0.000 1.136 106 Y CA 1.252 59.420 58.100 0.113 0.000 1.255 106 Y CB -0.798 37.700 38.460 0.063 0.000 0.991 106 Y HN -0.851 7.592 8.280 0.272 0.000 0.552 107 Q N -1.306 118.062 119.800 -0.721 0.000 2.137 107 Q HA -0.141 3.929 4.340 -0.449 0.000 0.198 107 Q C -0.135 175.781 176.000 -0.140 0.000 0.960 107 Q CA 1.584 57.074 55.803 -0.521 0.000 0.847 107 Q CB 0.533 28.916 28.738 -0.591 0.000 0.915 107 Q HN 0.265 8.006 8.270 -0.816 0.040 0.448 108 K N -0.367 120.017 120.400 -0.027 0.000 2.530 108 K HA 0.213 4.559 4.320 0.043 0.000 0.230 108 K C -0.985 175.740 176.600 0.209 0.000 1.002 108 K CA -1.267 55.077 56.287 0.095 0.000 1.014 108 K CB -1.125 31.455 32.500 0.133 0.000 1.286 108 K HN -0.730 7.396 8.250 -0.048 0.094 0.480 109 V N -3.499 116.486 119.914 0.118 0.000 3.432 109 V HA 0.205 4.377 4.120 0.087 0.000 0.298 109 V C -0.245 175.854 176.094 0.008 0.000 1.464 109 V CA -0.091 62.264 62.300 0.091 0.000 1.046 109 V CB 0.582 32.486 31.823 0.134 0.000 0.887 109 V HN 0.285 8.522 8.190 0.079 0.000 0.441 110 S N 0.200 115.904 115.700 0.006 0.000 2.752 110 S HA 0.198 4.650 4.470 -0.030 0.000 0.284 110 S C -1.382 173.211 174.600 -0.012 0.000 1.189 110 S CA -0.715 57.479 58.200 -0.010 0.000 0.835 110 S CB 2.523 65.726 63.200 0.006 0.000 1.192 110 S HN -0.538 7.786 8.310 0.023 0.000 0.506 111 G N -0.440 108.352 108.800 -0.013 0.000 3.183 111 G HA2 0.053 4.009 3.960 -0.006 0.000 0.140 111 G HA3 0.053 4.002 3.960 -0.017 0.000 0.140 111 G C -2.467 172.428 174.900 -0.009 0.000 1.209 111 G CA 0.373 45.466 45.100 -0.011 0.000 1.438 111 G HN 0.057 8.339 8.290 -0.013 0.000 0.700 112 P HA 0.295 4.711 4.420 -0.007 0.000 0.282 112 P C -1.357 175.938 177.300 -0.009 0.000 1.286 112 P CA -0.388 62.707 63.100 -0.010 0.000 0.777 112 P CB 1.010 32.703 31.700 -0.012 0.000 1.184 113 S N -2.324 113.372 115.700 -0.007 0.000 2.541 113 S HA 0.144 4.610 4.470 -0.007 0.000 0.280 113 S C 0.344 174.941 174.600 -0.006 0.000 1.112 113 S CA -0.298 57.898 58.200 -0.006 0.000 0.925 113 S CB 0.694 63.893 63.200 -0.003 0.000 1.067 113 S HN 0.036 8.342 8.310 -0.006 0.000 0.479 114 S N 3.932 119.628 115.700 -0.007 0.000 2.384 114 S HA 0.120 4.586 4.470 -0.006 0.000 0.217 114 S C 0.381 174.979 174.600 -0.004 0.000 1.041 114 S CA 0.093 58.289 58.200 -0.006 0.000 0.948 114 S CB 0.286 63.481 63.200 -0.007 0.000 0.872 114 S HN 0.609 8.915 8.310 -0.007 0.000 0.512 115 G N 0.000 108.798 108.800 -0.003 0.000 5.446 115 G HA2 0.000 nan 3.960 nan 0.000 0.244 115 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 115 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 115 G HN 0.000 8.288 8.290 -0.004 0.000 0.925