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 2eno_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMNG RVDYLVTEEE INLTRGPSGL GFNIVGGTDQ QYVSNDSGIY DATA SEQUENCE VSRIKENGAA ALDGRLQEGD KILSVNGQDL KNLLHQDAVD LFRNAGYAVS DATA SEQUENCE LRVQHRLQVQ NGPISGPSSG 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 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.902 174.900 0.003 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 S N 0.517 116.219 115.700 0.003 0.000 2.693 2 S HA 0.802 5.274 4.470 0.004 0.000 0.276 2 S C -0.675 173.928 174.600 0.004 0.000 1.192 2 S CA -0.490 57.712 58.200 0.004 0.000 0.994 2 S CB 0.901 64.103 63.200 0.004 0.000 1.012 2 S HN 0.623 8.935 8.310 0.003 0.000 0.550 3 S N 0.206 115.909 115.700 0.005 0.000 2.542 3 S HA 0.558 5.032 4.470 0.006 0.000 0.276 3 S C -1.230 173.374 174.600 0.006 0.000 1.148 3 S CA -0.552 57.651 58.200 0.006 0.000 0.886 3 S CB 1.901 65.105 63.200 0.006 0.000 1.109 3 S HN 0.395 8.707 8.310 0.005 0.000 0.458 4 G N 0.800 109.604 108.800 0.007 0.000 2.694 4 G HA2 0.503 4.467 3.960 0.008 0.000 0.290 4 G HA3 0.503 4.467 3.960 0.007 0.000 0.290 4 G C -0.667 174.239 174.900 0.010 0.000 1.386 4 G CA -0.718 44.387 45.100 0.008 0.000 0.872 4 G HN 0.446 8.740 8.290 0.008 0.000 0.475 5 S N -0.497 115.210 115.700 0.011 0.000 2.336 5 S HA 0.031 4.510 4.470 0.015 0.000 0.216 5 S C 0.827 175.434 174.600 0.013 0.000 1.032 5 S CA 1.538 59.747 58.200 0.014 0.000 0.973 5 S CB 0.140 63.349 63.200 0.016 0.000 0.888 5 S HN 0.401 8.717 8.310 0.011 0.000 0.455 6 S N 0.589 116.295 115.700 0.011 0.000 3.749 6 S HA -0.205 4.269 4.470 0.007 0.000 0.348 6 S C -1.427 173.179 174.600 0.009 0.000 1.045 6 S CA -0.485 57.720 58.200 0.009 0.000 1.051 6 S CB -0.461 62.743 63.200 0.008 0.000 0.898 6 S HN 0.273 8.589 8.310 0.010 0.000 0.472 7 G N -0.174 108.632 108.800 0.011 0.000 3.108 7 G HA2 0.215 4.181 3.960 0.009 0.000 0.268 7 G HA3 0.215 4.184 3.960 0.015 0.000 0.268 7 G C -1.064 173.841 174.900 0.009 0.000 1.361 7 G CA -0.644 44.462 45.100 0.011 0.000 1.047 7 G HN -0.499 7.798 8.290 0.012 0.000 0.540 8 M N -0.011 119.593 119.600 0.007 0.000 2.243 8 M HA 0.047 4.529 4.480 0.003 0.000 0.341 8 M C -0.782 175.522 176.300 0.008 0.000 1.130 8 M CA 0.004 55.307 55.300 0.005 0.000 1.162 8 M CB 1.185 33.785 32.600 0.000 0.000 1.497 8 M HN -0.186 8.109 8.290 0.008 0.000 0.456 9 N N 2.484 121.187 118.700 0.006 0.000 2.411 9 N HA 0.138 4.884 4.740 0.011 0.000 0.259 9 N C -0.469 175.047 175.510 0.009 0.000 1.103 9 N CA 0.320 53.375 53.050 0.008 0.000 0.954 9 N CB 0.240 38.731 38.487 0.006 0.000 1.085 9 N HN 0.221 8.603 8.380 0.004 0.000 0.485 10 G N 2.445 111.254 108.800 0.014 0.000 2.361 10 G HA2 -0.074 3.894 3.960 0.013 0.000 0.299 10 G HA3 -0.074 3.893 3.960 0.012 0.000 0.299 10 G C -1.934 172.982 174.900 0.025 0.000 1.544 10 G CA -0.023 45.086 45.100 0.015 0.000 0.860 10 G HN -0.064 8.236 8.290 0.017 0.000 0.610 11 R N -0.519 119.997 120.500 0.028 0.000 2.308 11 R HA 0.149 4.516 4.340 0.045 0.000 0.305 11 R C -0.177 176.159 176.300 0.060 0.000 1.053 11 R CA -0.419 55.706 56.100 0.042 0.000 0.957 11 R CB 0.454 30.777 30.300 0.037 0.000 1.022 11 R HN 0.132 8.415 8.270 0.022 0.000 0.461 12 V N -0.467 119.506 119.914 0.099 0.000 2.562 12 V HA 0.171 4.359 4.120 0.113 0.000 0.274 12 V C -1.600 174.690 176.094 0.328 0.000 1.075 12 V CA -1.078 61.323 62.300 0.169 0.000 1.204 12 V CB 0.691 32.614 31.823 0.166 0.000 1.478 12 V HN 0.269 8.515 8.190 0.093 0.000 0.622 13 D N 4.701 125.243 120.400 0.236 0.000 2.313 13 D HA 0.257 4.971 4.640 0.123 0.000 0.239 13 D C -1.406 175.068 176.300 0.289 0.000 1.142 13 D CA 0.401 54.515 54.000 0.190 0.000 0.847 13 D CB 1.020 41.871 40.800 0.084 0.000 1.082 13 D HN -0.167 8.298 8.370 0.159 0.000 0.480 14 Y N -0.677 119.635 120.300 0.020 0.000 2.441 14 Y HA 0.376 5.017 4.550 0.022 -0.077 0.334 14 Y C -2.096 173.820 175.900 0.026 0.000 1.061 14 Y CA -2.232 55.883 58.100 0.024 0.000 1.032 14 Y CB 1.749 40.227 38.460 0.030 0.000 1.266 14 Y HN -0.038 8.142 8.280 -0.167 0.000 0.441 15 L N 4.761 126.010 121.223 0.043 0.000 2.319 15 L HA 0.299 4.583 4.340 -0.093 0.000 0.280 15 L C -1.212 175.679 176.870 0.036 0.000 1.099 15 L CA -0.717 54.114 54.840 -0.014 0.000 0.828 15 L CB 0.487 42.556 42.059 0.016 0.000 1.150 15 L HN 0.260 8.556 8.230 0.109 0.000 0.442 16 V N 3.278 123.182 119.914 -0.018 0.000 2.398 16 V HA 0.884 5.323 4.120 0.104 -0.256 0.286 16 V C -0.611 175.499 176.094 0.026 0.000 1.026 16 V CA -2.384 59.939 62.300 0.037 0.000 0.868 16 V CB 2.182 34.014 31.823 0.014 0.000 0.982 16 V HN 0.106 8.246 8.190 -0.084 0.000 0.443 17 T N 4.221 118.809 114.554 0.056 0.000 2.841 17 T HA 0.299 4.662 4.350 0.022 0.000 0.283 17 T C -0.638 174.055 174.700 -0.010 0.000 1.000 17 T CA -1.302 60.825 62.100 0.045 0.000 0.977 17 T CB 2.370 71.300 68.868 0.103 0.000 0.979 17 T HN 0.435 8.731 8.240 0.093 0.000 0.446 18 E N 5.125 125.309 120.200 -0.026 0.000 2.167 18 E HA 0.324 4.728 4.350 -0.123 -0.128 0.284 18 E C -1.038 175.529 176.600 -0.055 0.000 1.016 18 E CA -0.016 56.342 56.400 -0.069 0.000 0.817 18 E CB 1.055 30.725 29.700 -0.050 0.000 1.080 18 E HN 0.381 8.736 8.360 -0.009 0.000 0.397 19 E N 6.317 126.450 120.200 -0.111 0.000 2.343 19 E HA 0.291 4.635 4.350 -0.010 0.000 0.270 19 E C -2.426 174.132 176.600 -0.070 0.000 0.895 19 E CA -1.615 54.759 56.400 -0.044 0.000 0.767 19 E CB 4.283 34.029 29.700 0.077 0.000 1.248 19 E HN 0.278 8.512 8.360 -0.209 0.000 0.440 20 E N 3.766 123.946 120.200 -0.034 0.000 2.092 20 E HA 0.138 4.563 4.350 -0.070 -0.117 0.271 20 E C -1.148 175.433 176.600 -0.033 0.000 0.919 20 E CA -1.065 55.307 56.400 -0.046 0.000 0.760 20 E CB 1.096 30.774 29.700 -0.037 0.000 1.106 20 E HN 0.288 8.640 8.360 -0.012 0.000 0.408 21 I N 7.249 127.788 120.570 -0.051 0.000 2.291 21 I HA 0.094 4.252 4.170 -0.020 0.000 0.290 21 I C -1.236 174.851 176.117 -0.051 0.000 1.050 21 I CA -1.750 59.524 61.300 -0.043 0.000 1.245 21 I CB -0.630 37.334 38.000 -0.060 0.000 1.405 21 I HN 0.726 8.790 8.210 -0.076 0.100 0.478 22 N N 8.885 127.567 118.700 -0.031 0.000 2.462 22 N HA 0.329 5.231 4.740 -0.038 -0.185 0.242 22 N C -1.549 173.949 175.510 -0.021 0.000 1.010 22 N CA -0.026 53.008 53.050 -0.026 0.000 0.939 22 N CB 1.010 39.490 38.487 -0.011 0.000 1.127 22 N HN 0.335 8.703 8.380 -0.020 0.000 0.509 23 L N 2.958 124.166 121.223 -0.026 0.000 2.313 23 L HA 0.379 4.706 4.340 -0.020 0.000 0.268 23 L C -0.652 176.180 176.870 -0.063 0.000 1.010 23 L CA -1.474 53.352 54.840 -0.022 0.000 0.814 23 L CB 3.049 45.119 42.059 0.020 0.000 1.304 23 L HN 0.408 8.617 8.230 -0.034 0.000 0.441 24 T N 1.400 115.887 114.554 -0.112 0.000 2.875 24 T HA 0.473 4.831 4.350 -0.324 -0.202 0.284 24 T C -0.524 174.016 174.700 -0.267 0.000 0.995 24 T CA -0.322 61.608 62.100 -0.282 0.000 1.060 24 T CB 1.253 69.901 68.868 -0.367 0.000 0.967 24 T HN 0.320 8.514 8.240 -0.078 0.000 0.476 25 R N 7.056 127.340 120.500 -0.360 0.000 2.370 25 R HA -0.074 4.377 4.340 -0.132 -0.191 0.309 25 R C 0.693 176.875 176.300 -0.196 0.000 1.059 25 R CA 0.227 56.200 56.100 -0.212 0.000 0.981 25 R CB 0.610 30.822 30.300 -0.148 0.000 0.972 25 R HN 0.321 8.166 8.270 -0.527 0.109 0.437 26 G N 6.660 115.392 108.800 -0.114 0.000 2.447 26 G HA2 0.136 4.043 3.960 -0.087 0.000 0.269 26 G HA3 0.136 4.061 3.960 -0.058 0.000 0.269 26 G C -0.974 173.894 174.900 -0.052 0.000 1.455 26 G CA -0.782 44.271 45.100 -0.078 0.000 1.061 26 G HN 0.078 8.223 8.290 -0.093 0.090 0.545 27 P HA -0.015 4.403 4.420 -0.004 0.000 0.226 27 P C -0.737 176.555 177.300 -0.014 0.000 1.153 27 P CA 1.169 64.261 63.100 -0.013 0.000 0.777 27 P CB 0.502 32.197 31.700 -0.008 0.000 0.794 28 S N -2.819 112.866 115.700 -0.026 0.000 2.930 28 S HA 0.127 4.587 4.470 -0.017 0.000 0.253 28 S C 0.116 174.695 174.600 -0.035 0.000 1.083 28 S CA 0.909 59.093 58.200 -0.026 0.000 0.836 28 S CB 1.207 64.389 63.200 -0.030 0.000 0.814 28 S HN -0.125 8.108 8.310 -0.035 0.056 0.467 29 G N -0.245 108.523 108.800 -0.053 0.000 3.858 29 G HA2 0.097 4.029 3.960 -0.048 0.000 0.114 29 G HA3 0.097 4.018 3.960 -0.065 0.000 0.114 29 G C -2.421 172.426 174.900 -0.089 0.000 1.120 29 G CA 0.592 45.654 45.100 -0.063 0.000 1.226 29 G HN -0.512 7.744 8.290 -0.056 0.000 0.471 30 L N -2.865 118.271 121.223 -0.144 0.000 2.357 30 L HA 0.350 4.639 4.340 -0.084 0.000 0.244 30 L C -1.056 175.700 176.870 -0.190 0.000 1.115 30 L CA -0.575 54.152 54.840 -0.189 0.000 0.919 30 L CB 3.066 44.873 42.059 -0.421 0.000 1.532 30 L HN -0.386 7.750 8.230 -0.155 0.000 0.416 31 G N -0.507 108.224 108.800 -0.115 0.000 4.876 31 G HA2 0.405 4.327 3.960 -0.063 0.000 0.304 31 G HA3 0.405 4.396 3.960 0.052 0.000 0.304 31 G C -2.368 172.613 174.900 0.134 0.000 1.396 31 G CA -0.415 44.679 45.100 -0.009 0.000 0.978 31 G HN 0.160 8.450 8.290 -0.001 0.000 0.565 32 F N -3.768 116.205 119.950 0.038 0.000 2.704 32 F HA 0.142 4.688 4.527 0.032 0.000 0.312 32 F C -3.135 172.693 175.800 0.047 0.000 1.108 32 F CA -1.366 56.660 58.000 0.043 0.000 1.005 32 F CB 1.824 40.854 39.000 0.051 0.000 1.277 32 F HN -0.651 7.393 8.300 -0.427 0.000 0.445 33 N N 1.329 120.184 118.700 0.258 0.000 2.508 33 N HA 0.269 5.041 4.740 0.053 0.000 0.285 33 N C -1.501 174.164 175.510 0.260 0.000 1.144 33 N CA -0.727 52.420 53.050 0.161 0.000 0.978 33 N CB 2.588 41.136 38.487 0.102 0.000 1.180 33 N HN 0.395 8.932 8.380 0.262 0.000 0.484 34 I N -5.155 115.510 120.570 0.159 0.000 2.934 34 I HA 0.731 5.138 4.170 0.165 -0.138 0.306 34 I C -1.510 174.682 176.117 0.125 0.000 1.110 34 I CA -2.523 58.861 61.300 0.140 0.000 1.019 34 I CB 4.175 42.215 38.000 0.067 0.000 1.227 34 I HN -0.047 8.220 8.210 0.094 0.000 0.434 35 V N -2.666 117.318 119.914 0.118 0.000 2.525 35 V HA 0.497 4.746 4.120 0.215 0.000 0.299 35 V C -1.783 174.447 176.094 0.227 0.000 1.034 35 V CA -2.369 60.032 62.300 0.169 0.000 0.863 35 V CB 1.692 33.582 31.823 0.112 0.000 0.999 35 V HN 0.808 8.945 8.190 0.104 0.115 0.423 36 G N 3.852 112.812 108.800 0.267 0.000 2.495 36 G HA2 0.485 4.687 3.960 0.257 0.000 0.294 36 G HA3 0.485 4.546 3.960 0.167 0.000 0.294 36 G C -2.160 172.868 174.900 0.215 0.000 1.397 36 G CA -0.044 45.192 45.100 0.227 0.000 0.790 36 G HN -0.370 8.136 8.290 0.361 0.000 0.486 37 G N -2.261 106.631 108.800 0.153 0.000 3.326 37 G HA2 -0.239 3.940 3.960 0.098 0.000 0.681 37 G HA3 -0.239 3.867 3.960 0.156 -0.052 0.681 37 G C 0.120 175.079 174.900 0.097 0.000 1.255 37 G CA -0.192 44.983 45.100 0.125 0.000 0.976 37 G HN -0.577 7.799 8.290 0.143 0.000 0.563 38 T N 1.386 115.985 114.554 0.075 0.000 2.848 38 T HA -0.404 4.094 4.350 0.065 -0.109 0.269 38 T C 0.147 174.876 174.700 0.048 0.000 1.081 38 T CA 3.273 65.409 62.100 0.059 0.000 1.125 38 T CB -0.041 68.855 68.868 0.046 0.000 0.848 38 T HN 0.460 8.742 8.240 0.069 0.000 0.503 39 D N -3.441 116.988 120.400 0.049 0.000 2.277 39 D HA -0.077 4.577 4.640 0.023 0.000 0.209 39 D C 0.166 176.480 176.300 0.024 0.000 0.970 39 D CA 1.051 55.070 54.000 0.031 0.000 0.874 39 D CB 0.239 41.056 40.800 0.028 0.000 0.982 39 D HN 0.260 8.611 8.370 0.061 0.055 0.504 40 Q N -1.725 118.100 119.800 0.042 0.000 2.189 40 Q HA 0.106 4.446 4.340 0.001 0.000 0.221 40 Q C -0.631 175.413 176.000 0.074 0.000 0.848 40 Q CA -1.174 54.647 55.803 0.029 0.000 1.007 40 Q CB 0.504 29.236 28.738 -0.009 0.000 1.116 40 Q HN -0.441 7.747 8.270 0.067 0.122 0.481 41 Q N -0.660 119.186 119.800 0.078 0.000 2.841 41 Q HA -0.341 4.092 4.340 0.155 0.000 0.330 41 Q C -0.126 175.930 176.000 0.094 0.000 1.136 41 Q CA 1.002 56.868 55.803 0.105 0.000 1.129 41 Q CB -0.841 27.939 28.738 0.071 0.000 0.992 41 Q HN -0.420 7.806 8.270 0.061 0.081 0.411 42 Y N 4.383 124.692 120.300 0.015 0.000 2.264 42 Y HA -0.376 4.151 4.550 -0.039 0.000 0.282 42 Y C -0.827 175.018 175.900 -0.093 0.000 1.204 42 Y CA 2.479 60.548 58.100 -0.052 0.000 1.228 42 Y CB 0.415 38.812 38.460 -0.105 0.000 0.971 42 Y HN 0.427 8.888 8.280 0.301 0.000 0.538 43 V N -5.217 114.663 119.914 -0.057 0.000 3.181 43 V HA 0.183 4.176 4.120 -0.212 0.000 0.308 43 V C -0.747 175.322 176.094 -0.042 0.000 1.214 43 V CA -2.460 59.769 62.300 -0.117 0.000 1.053 43 V CB 3.028 34.794 31.823 -0.095 0.000 1.069 43 V HN -1.005 7.165 8.190 0.062 0.058 0.441 44 S N 0.054 115.724 115.700 -0.050 0.000 2.436 44 S HA -0.147 4.314 4.470 -0.015 0.000 0.228 44 S C 0.521 175.123 174.600 0.003 0.000 1.014 44 S CA 2.184 60.371 58.200 -0.022 0.000 0.950 44 S CB 0.156 63.337 63.200 -0.031 0.000 0.784 44 S HN 0.036 8.301 8.310 -0.075 0.000 0.504 45 N N -0.196 118.508 118.700 0.006 0.000 2.236 45 N HA 0.072 4.830 4.740 0.030 0.000 0.196 45 N C -2.012 173.535 175.510 0.061 0.000 1.114 45 N CA 0.214 53.282 53.050 0.029 0.000 0.859 45 N CB 0.503 39.004 38.487 0.023 0.000 0.982 45 N HN -0.257 8.090 8.380 -0.011 0.027 0.493 46 D N -1.943 118.501 120.400 0.073 0.000 2.879 46 D HA 0.223 4.957 4.640 0.155 0.000 0.236 46 D C -1.403 174.998 176.300 0.168 0.000 1.171 46 D CA -0.069 54.019 54.000 0.147 0.000 0.868 46 D CB 3.829 44.735 40.800 0.178 0.000 1.598 46 D HN -0.455 7.756 8.370 0.046 0.186 0.497 47 S N 0.884 116.700 115.700 0.193 0.000 2.787 47 S HA 0.156 4.728 4.470 0.171 0.000 0.255 47 S C 0.487 175.201 174.600 0.190 0.000 1.051 47 S CA -0.897 57.404 58.200 0.169 0.000 1.124 47 S CB 1.636 64.899 63.200 0.105 0.000 1.104 47 S HN 0.226 8.650 8.310 0.191 0.000 0.623 48 G N 1.388 110.332 108.800 0.239 0.000 2.486 48 G HA2 0.136 4.131 3.960 0.057 0.000 0.272 48 G HA3 0.136 4.083 3.960 -0.022 0.000 0.272 48 G C -1.719 173.240 174.900 0.099 0.000 1.426 48 G CA -0.869 44.289 45.100 0.095 0.000 1.058 48 G HN -0.321 8.159 8.290 0.317 0.000 0.531 49 I N -1.876 118.619 120.570 -0.125 0.000 2.378 49 I HA 0.482 4.917 4.170 0.124 -0.191 0.291 49 I C -1.120 174.829 176.117 -0.280 0.000 0.992 49 I CA -2.736 58.536 61.300 -0.045 0.000 1.154 49 I CB -0.609 37.410 38.000 0.031 0.000 1.315 49 I HN 0.001 8.081 8.210 -0.216 0.000 0.448 50 Y N 3.754 124.038 120.300 -0.027 0.000 2.693 50 Y HA 0.685 5.385 4.550 -0.056 -0.184 0.331 50 Y C -0.207 175.639 175.900 -0.090 0.000 1.092 50 Y CA -2.470 55.570 58.100 -0.099 0.000 1.131 50 Y CB 3.959 42.269 38.460 -0.251 0.000 1.318 50 Y HN 0.787 9.118 8.280 0.269 0.110 0.510 51 V N -0.560 119.390 119.914 0.059 0.000 2.384 51 V HA 0.294 4.618 4.120 0.095 -0.147 0.287 51 V C -0.511 175.568 176.094 -0.025 0.000 1.020 51 V CA -0.884 61.435 62.300 0.032 0.000 0.850 51 V CB 0.805 32.618 31.823 -0.016 0.000 0.987 51 V HN 0.006 8.245 8.190 0.082 0.000 0.436 52 S N 9.267 124.969 115.700 0.004 0.000 2.387 52 S HA -0.007 4.422 4.470 -0.069 0.000 0.221 52 S C -0.376 174.247 174.600 0.038 0.000 1.041 52 S CA 1.893 60.090 58.200 -0.006 0.000 0.959 52 S CB 0.658 63.879 63.200 0.035 0.000 0.843 52 S HN 0.350 8.696 8.310 0.061 0.000 0.488 53 R N -1.945 118.599 120.500 0.074 0.000 2.739 53 R HA 0.354 4.729 4.340 0.058 0.000 0.271 53 R C -2.289 174.084 176.300 0.122 0.000 1.010 53 R CA -1.086 55.060 56.100 0.078 0.000 0.897 53 R CB 3.540 33.880 30.300 0.067 0.000 1.236 53 R HN -0.858 7.473 8.270 0.101 0.000 0.466 54 I N 2.225 122.857 120.570 0.104 0.000 2.533 54 I HA 0.093 4.402 4.170 0.232 0.000 0.290 54 I C -1.057 175.123 176.117 0.104 0.000 1.056 54 I CA -0.964 60.421 61.300 0.142 0.000 1.057 54 I CB 3.198 41.258 38.000 0.099 0.000 1.240 54 I HN -0.048 8.341 8.210 0.074 -0.134 0.423 55 K N 6.321 126.791 120.400 0.116 0.000 2.397 55 K HA -0.176 4.178 4.320 0.057 0.000 0.265 55 K C 1.103 177.738 176.600 0.058 0.000 0.982 55 K CA 0.994 57.324 56.287 0.072 0.000 0.931 55 K CB 0.399 32.936 32.500 0.062 0.000 0.943 55 K HN -0.126 8.222 8.250 0.163 0.000 0.501 56 E N 0.659 120.883 120.200 0.040 0.000 2.170 56 E HA -0.233 4.136 4.350 0.032 0.000 0.191 56 E C -0.264 176.352 176.600 0.028 0.000 0.981 56 E CA 2.312 58.730 56.400 0.031 0.000 0.830 56 E CB 0.198 29.912 29.700 0.023 0.000 0.775 56 E HN 0.429 8.810 8.360 0.035 0.000 0.470 57 N N 0.426 119.142 118.700 0.027 0.000 2.467 57 N HA 0.147 4.899 4.740 0.021 0.000 0.278 57 N C -1.237 174.288 175.510 0.025 0.000 1.306 57 N CA -0.146 52.917 53.050 0.022 0.000 0.905 57 N CB 0.432 38.928 38.487 0.015 0.000 1.236 57 N HN -0.229 8.167 8.380 0.027 0.000 0.509 58 G N -0.679 108.144 108.800 0.039 0.000 2.509 58 G HA2 0.232 4.209 3.960 0.028 0.000 0.328 58 G HA3 0.232 4.230 3.960 0.064 0.000 0.328 58 G C -0.741 174.193 174.900 0.056 0.000 1.194 58 G CA -1.284 43.844 45.100 0.047 0.000 0.967 58 G HN -0.826 7.423 8.290 0.046 0.069 0.488 59 A N 0.618 123.473 122.820 0.059 0.000 1.917 59 A HA -0.299 4.037 4.320 0.027 0.000 0.219 59 A C 2.136 179.769 177.584 0.083 0.000 1.182 59 A CA 3.253 55.323 52.037 0.055 0.000 0.633 59 A CB -0.153 18.872 19.000 0.043 0.000 0.819 59 A HN 0.496 8.675 8.150 0.048 0.000 0.448 60 A N -3.362 119.553 122.820 0.159 0.000 2.125 60 A HA -0.118 4.242 4.320 0.065 0.000 0.219 60 A C 1.391 179.009 177.584 0.057 0.000 1.156 60 A CA 2.220 54.331 52.037 0.123 0.000 0.671 60 A CB -0.854 18.283 19.000 0.228 0.000 0.794 60 A HN 0.381 8.655 8.150 0.221 0.009 0.459 61 A N -1.787 121.070 122.820 0.062 0.000 1.887 61 A HA -0.164 4.174 4.320 0.030 0.000 0.210 61 A C 1.578 179.176 177.584 0.022 0.000 1.221 61 A CA 1.900 53.959 52.037 0.037 0.000 0.635 61 A CB 0.369 19.393 19.000 0.040 0.000 0.881 61 A HN -0.335 7.666 8.150 0.079 0.196 0.456 62 L N -2.285 118.952 121.223 0.023 0.000 1.989 62 L HA -0.557 3.790 4.340 0.012 0.000 0.211 62 L C 2.593 179.468 176.870 0.009 0.000 1.071 62 L CA 2.817 57.665 54.840 0.014 0.000 0.749 62 L CB -0.315 41.751 42.059 0.013 0.000 0.890 62 L HN -0.169 8.079 8.230 0.030 0.000 0.431 63 D N -3.366 117.039 120.400 0.009 0.000 2.158 63 D HA -0.250 4.391 4.640 0.002 0.000 0.197 63 D C 2.288 178.586 176.300 -0.003 0.000 0.995 63 D CA 3.389 57.391 54.000 0.002 0.000 0.846 63 D CB 0.344 41.144 40.800 0.001 0.000 0.941 63 D HN -0.396 7.983 8.370 0.016 0.000 0.456 64 G N -2.193 106.604 108.800 -0.004 0.000 2.550 64 G HA2 -0.384 3.571 3.960 -0.009 0.000 0.233 64 G HA3 -0.384 3.569 3.960 -0.012 0.000 0.233 64 G C 0.138 175.025 174.900 -0.022 0.000 1.170 64 G CA 0.983 46.077 45.100 -0.011 0.000 0.693 64 G HN -0.342 7.855 8.290 0.002 0.095 0.512 65 R N 0.817 121.305 120.500 -0.020 0.000 2.196 65 R HA -0.384 3.940 4.340 -0.028 0.000 0.234 65 R C 0.909 177.197 176.300 -0.020 0.000 1.113 65 R CA 1.862 57.951 56.100 -0.020 0.000 0.899 65 R CB -0.159 30.136 30.300 -0.009 0.000 0.863 65 R HN -0.331 7.814 8.270 -0.015 0.116 0.430 66 L N -0.896 120.303 121.223 -0.041 0.000 2.578 66 L HA -0.209 4.100 4.340 -0.051 0.000 0.279 66 L C -0.508 176.321 176.870 -0.067 0.000 1.227 66 L CA 1.367 56.157 54.840 -0.084 0.000 0.900 66 L CB 0.439 42.376 42.059 -0.204 0.000 1.144 66 L HN -0.401 7.802 8.230 -0.045 0.000 0.496 67 Q N 3.404 123.175 119.800 -0.048 0.000 2.389 67 Q HA 0.306 4.626 4.340 -0.033 0.000 0.277 67 Q C -1.074 174.911 176.000 -0.026 0.000 1.082 67 Q CA -1.995 53.791 55.803 -0.029 0.000 0.810 67 Q CB 3.516 32.247 28.738 -0.013 0.000 1.374 67 Q HN -0.259 8.231 8.270 -0.031 -0.238 0.422 68 E N 2.430 122.622 120.200 -0.014 0.000 2.459 68 E HA -0.377 3.964 4.350 -0.015 0.000 0.264 68 E C 0.784 177.390 176.600 0.009 0.000 1.055 68 E CA 1.546 57.943 56.400 -0.004 0.000 0.957 68 E CB -0.119 29.586 29.700 0.009 0.000 0.952 68 E HN 0.405 8.760 8.360 -0.008 0.000 0.448 69 G N 3.268 112.072 108.800 0.007 0.000 2.143 69 G HA2 -0.411 3.549 3.960 -0.001 0.000 0.249 69 G HA3 -0.411 3.568 3.960 0.032 0.000 0.249 69 G C -1.143 173.805 174.900 0.081 0.000 0.981 69 G CA 0.021 45.138 45.100 0.029 0.000 0.665 69 G HN 0.167 8.451 8.290 -0.009 0.000 0.528 70 D N 0.129 120.560 120.400 0.051 0.000 2.255 70 D HA 0.145 4.819 4.640 0.057 0.000 0.249 70 D C -1.456 174.838 176.300 -0.011 0.000 1.078 70 D CA -0.377 53.639 54.000 0.026 0.000 0.896 70 D CB 1.290 42.072 40.800 -0.031 0.000 1.194 70 D HN -0.798 7.530 8.370 0.015 0.051 0.429 71 K N 3.605 123.943 120.400 -0.105 0.000 2.354 71 K HA 0.310 4.363 4.320 -0.684 -0.143 0.257 71 K C -0.312 176.090 176.600 -0.330 0.000 1.062 71 K CA -1.978 54.049 56.287 -0.433 0.000 0.971 71 K CB 0.343 32.545 32.500 -0.496 0.000 1.305 71 K HN 0.163 8.369 8.250 -0.073 0.000 0.449 72 I N 8.036 128.452 120.570 -0.256 0.000 2.705 72 I HA -0.342 3.838 4.170 -0.152 -0.101 0.291 72 I C -0.117 175.914 176.117 -0.144 0.000 1.146 72 I CA 1.219 62.431 61.300 -0.145 0.000 1.383 72 I CB -1.680 36.318 38.000 -0.002 0.000 1.454 72 I HN 0.132 8.196 8.210 -0.244 0.000 0.581 73 L N 8.513 129.649 121.223 -0.144 0.000 1.955 73 L HA -0.271 3.997 4.340 -0.120 0.000 0.213 73 L C 0.471 177.301 176.870 -0.065 0.000 1.072 73 L CA 3.510 58.286 54.840 -0.107 0.000 0.755 73 L CB 0.281 42.285 42.059 -0.092 0.000 0.888 73 L HN 0.754 8.807 8.230 -0.154 0.085 0.432 74 S N -6.222 109.439 115.700 -0.065 0.000 2.627 74 S HA 0.425 4.969 4.470 -0.024 -0.088 0.283 74 S C -1.921 172.635 174.600 -0.073 0.000 1.127 74 S CA -1.259 56.913 58.200 -0.047 0.000 0.863 74 S CB 3.664 66.840 63.200 -0.040 0.000 1.121 74 S HN -0.761 7.500 8.310 -0.082 0.000 0.479 75 V N 1.647 121.519 119.914 -0.071 0.000 2.407 75 V HA 0.557 4.777 4.120 -0.160 -0.196 0.291 75 V C 0.501 176.543 176.094 -0.086 0.000 1.018 75 V CA -1.330 60.894 62.300 -0.127 0.000 0.842 75 V CB 1.179 32.882 31.823 -0.199 0.000 0.996 75 V HN 0.189 8.253 8.190 -0.038 0.103 0.426 76 N N 8.308 126.958 118.700 -0.084 0.000 2.714 76 N HA -0.370 4.340 4.740 -0.051 0.000 0.250 76 N C -0.172 175.316 175.510 -0.037 0.000 1.117 76 N CA 1.508 54.525 53.050 -0.054 0.000 0.719 76 N CB -0.723 37.736 38.487 -0.047 0.000 1.081 76 N HN 1.094 9.311 8.380 -0.100 0.104 0.557 77 G N -5.918 102.858 108.800 -0.039 0.000 2.141 77 G HA2 -0.470 3.473 3.960 -0.029 0.000 0.242 77 G HA3 -0.470 3.477 3.960 -0.022 0.000 0.242 77 G C -1.220 173.668 174.900 -0.020 0.000 0.982 77 G CA -0.113 44.971 45.100 -0.027 0.000 0.662 77 G HN 0.458 8.691 8.290 -0.049 0.027 0.527 78 Q N 0.726 120.513 119.800 -0.022 0.000 2.425 78 Q HA 0.108 4.444 4.340 -0.005 0.000 0.254 78 Q C -1.010 174.987 176.000 -0.004 0.000 1.032 78 Q CA -2.048 53.750 55.803 -0.008 0.000 0.798 78 Q CB 1.013 29.751 28.738 -0.001 0.000 1.210 78 Q HN -0.466 7.604 8.270 -0.032 0.181 0.491 79 D N 5.261 125.659 120.400 -0.003 0.000 2.533 79 D HA -0.197 4.437 4.640 -0.010 0.000 0.236 79 D C 0.041 176.348 176.300 0.012 0.000 1.137 79 D CA 1.868 55.867 54.000 -0.002 0.000 0.867 79 D CB 0.257 41.057 40.800 -0.001 0.000 1.170 79 D HN 0.429 8.797 8.370 -0.004 0.000 0.474 80 L N 4.914 126.145 121.223 0.014 0.000 2.314 80 L HA 0.191 4.556 4.340 0.041 0.000 0.275 80 L C -1.289 175.596 176.870 0.025 0.000 1.068 80 L CA -0.438 54.422 54.840 0.033 0.000 0.894 80 L CB -1.127 40.966 42.059 0.056 0.000 1.275 80 L HN -0.217 8.013 8.230 0.000 0.000 0.432 81 K N 1.222 121.639 120.400 0.028 0.000 2.555 81 K HA 0.274 4.617 4.320 0.037 0.000 0.279 81 K C -0.982 175.637 176.600 0.032 0.000 0.986 81 K CA -1.228 55.078 56.287 0.031 0.000 0.880 81 K CB 3.407 35.922 32.500 0.025 0.000 1.474 81 K HN -0.462 7.804 8.250 0.028 0.000 0.433 82 N N -1.588 117.133 118.700 0.036 0.000 2.716 82 N HA -0.316 4.445 4.740 0.035 0.000 0.250 82 N C -1.396 174.133 175.510 0.031 0.000 1.033 82 N CA 1.474 54.544 53.050 0.032 0.000 0.727 82 N CB -0.941 37.562 38.487 0.026 0.000 0.950 82 N HN 0.470 8.875 8.380 0.040 0.000 0.541 83 L N -8.732 112.513 121.223 0.036 0.000 2.327 83 L HA 0.505 4.862 4.340 0.028 0.000 0.258 83 L C -1.457 175.437 176.870 0.040 0.000 1.024 83 L CA -2.145 52.714 54.840 0.032 0.000 0.825 83 L CB 2.761 44.837 42.059 0.028 0.000 1.386 83 L HN -0.672 7.576 8.230 0.043 0.008 0.417 84 L N -1.734 119.509 121.223 0.035 0.000 2.400 84 L HA 0.249 4.630 4.340 0.068 0.000 0.264 84 L C 1.007 177.910 176.870 0.055 0.000 1.061 84 L CA -1.072 53.801 54.840 0.054 0.000 0.799 84 L CB 1.565 43.653 42.059 0.049 0.000 1.240 84 L HN -0.393 7.852 8.230 0.025 0.000 0.461 85 H N 0.759 119.825 119.070 -0.005 0.000 2.390 85 H HA -0.481 4.133 4.556 -0.031 -0.077 0.298 85 H C 1.804 177.101 175.328 -0.051 0.000 1.106 85 H CA 4.881 60.913 56.048 -0.027 0.000 1.297 85 H CB 0.548 30.300 29.762 -0.017 0.000 1.375 85 H HN -0.004 8.563 8.280 0.185 -0.176 0.509 86 Q N -2.438 117.327 119.800 -0.057 0.000 2.172 86 Q HA -0.289 3.934 4.340 -0.194 0.000 0.200 86 Q C 2.025 177.959 176.000 -0.111 0.000 0.964 86 Q CA 2.912 58.651 55.803 -0.106 0.000 0.855 86 Q CB -0.678 28.055 28.738 -0.009 0.000 0.918 86 Q HN 0.364 8.657 8.270 0.065 0.016 0.444 87 D N 0.454 120.815 120.400 -0.065 0.000 2.144 87 D HA -0.271 4.356 4.640 -0.022 0.000 0.200 87 D C 1.881 178.151 176.300 -0.049 0.000 0.978 87 D CA 3.405 57.384 54.000 -0.035 0.000 0.833 87 D CB -0.369 40.429 40.800 -0.004 0.000 0.961 87 D HN -0.353 7.857 8.370 -0.037 0.137 0.470 88 A N -0.757 121.994 122.820 -0.115 0.000 1.872 88 A HA -0.159 4.172 4.320 0.018 0.000 0.214 88 A C 2.006 179.408 177.584 -0.304 0.000 1.187 88 A CA 3.132 55.079 52.037 -0.149 0.000 0.614 88 A CB -0.429 18.433 19.000 -0.230 0.000 0.826 88 A HN -0.436 7.632 8.150 -0.136 0.000 0.442 89 V N -1.126 118.528 119.914 -0.433 0.000 2.332 89 V HA -0.621 3.123 4.120 -0.627 0.000 0.248 89 V C 1.736 177.755 176.094 -0.126 0.000 1.055 89 V CA 4.933 66.987 62.300 -0.409 0.000 1.038 89 V CB -0.224 31.366 31.823 -0.390 0.000 0.651 89 V HN -0.540 7.379 8.190 -0.451 0.000 0.450 90 D N -0.770 119.586 120.400 -0.072 0.000 2.087 90 D HA -0.320 4.316 4.640 -0.006 0.000 0.192 90 D C 2.210 178.554 176.300 0.073 0.000 0.993 90 D CA 3.459 57.459 54.000 0.000 0.000 0.828 90 D CB 0.137 40.934 40.800 -0.005 0.000 0.968 90 D HN -0.596 7.707 8.370 -0.112 0.000 0.448 91 L N -0.555 120.735 121.223 0.112 0.000 2.051 91 L HA -0.416 3.978 4.340 0.090 0.000 0.214 91 L C 1.366 178.366 176.870 0.216 0.000 1.076 91 L CA 3.266 58.199 54.840 0.156 0.000 0.758 91 L CB -0.314 41.856 42.059 0.184 0.000 0.890 91 L HN -0.735 7.542 8.230 0.079 0.000 0.433 92 F N -4.020 115.913 119.950 -0.028 0.000 2.202 92 F HA -0.400 4.127 4.527 0.001 0.000 0.301 92 F C 2.325 178.106 175.800 -0.033 0.000 1.082 92 F CA 3.222 61.208 58.000 -0.023 0.000 1.313 92 F CB -0.843 38.132 39.000 -0.041 0.000 1.024 92 F HN -0.516 8.141 8.300 0.606 0.006 0.495 93 R N -2.407 118.182 120.500 0.149 0.000 2.062 93 R HA -0.320 4.051 4.340 0.051 0.000 0.226 93 R C 2.043 178.368 176.300 0.042 0.000 1.125 93 R CA 2.686 58.824 56.100 0.064 0.000 0.966 93 R CB -0.034 30.288 30.300 0.036 0.000 0.861 93 R HN 0.028 8.237 8.270 0.161 0.158 0.433 94 N N -1.327 117.399 118.700 0.044 0.000 2.272 94 N HA -0.257 4.498 4.740 0.025 0.000 0.185 94 N C 1.359 176.882 175.510 0.020 0.000 1.014 94 N CA 2.504 55.572 53.050 0.029 0.000 0.870 94 N CB -0.114 38.390 38.487 0.029 0.000 0.975 94 N HN -0.437 7.978 8.380 0.058 0.000 0.433 95 A N -0.994 121.834 122.820 0.012 0.000 1.870 95 A HA -0.264 4.045 4.320 -0.018 0.000 0.219 95 A C 0.356 177.946 177.584 0.010 0.000 1.286 95 A CA 2.162 54.192 52.037 -0.011 0.000 0.682 95 A CB 0.137 19.106 19.000 -0.052 0.000 0.844 95 A HN -0.405 7.727 8.150 0.024 0.032 0.460 96 G N -3.655 105.156 108.800 0.019 0.000 2.422 96 G HA2 -0.192 3.799 3.960 0.052 0.000 0.607 96 G HA3 -0.192 3.806 3.960 0.063 0.000 0.607 96 G C -0.934 174.010 174.900 0.073 0.000 1.270 96 G CA -0.777 44.354 45.100 0.052 0.000 0.992 96 G HN -0.909 7.385 8.290 0.007 0.000 0.499 97 Y N -1.091 119.205 120.300 -0.007 0.000 2.062 97 Y HA -0.428 4.120 4.550 -0.002 0.000 0.273 97 Y C -0.149 175.747 175.900 -0.006 0.000 1.206 97 Y CA 3.499 61.596 58.100 -0.005 0.000 1.125 97 Y CB 0.488 38.946 38.460 -0.004 0.000 0.951 97 Y HN 0.091 8.506 8.280 0.224 0.000 0.501 98 A N -4.383 118.550 122.820 0.187 0.000 2.260 98 A HA 0.270 4.738 4.320 0.045 -0.120 0.312 98 A C -1.318 176.273 177.584 0.012 0.000 1.321 98 A CA -1.193 50.898 52.037 0.090 0.000 0.928 98 A CB 0.636 19.710 19.000 0.123 0.000 1.158 98 A HN -0.345 7.949 8.150 0.232 -0.005 0.542 99 V N 6.460 126.355 119.914 -0.032 0.000 2.313 99 V HA 0.223 4.300 4.120 -0.071 0.000 0.278 99 V C -1.563 174.483 176.094 -0.080 0.000 1.017 99 V CA -1.270 60.989 62.300 -0.068 0.000 0.823 99 V CB 0.488 32.261 31.823 -0.083 0.000 1.010 99 V HN 0.798 8.963 8.190 -0.041 0.000 0.443 100 S N 8.493 124.140 115.700 -0.088 0.000 2.430 100 S HA 0.240 4.798 4.470 -0.072 -0.131 0.289 100 S C -1.165 173.354 174.600 -0.134 0.000 1.143 100 S CA 0.396 58.543 58.200 -0.087 0.000 1.067 100 S CB 0.520 63.684 63.200 -0.061 0.000 0.964 100 S HN 0.083 8.591 8.310 -0.083 -0.249 0.485 101 L N 6.325 127.465 121.223 -0.137 0.000 2.316 101 L HA 0.424 4.778 4.340 -0.191 -0.129 0.280 101 L C -1.210 175.580 176.870 -0.133 0.000 1.006 101 L CA -1.174 53.565 54.840 -0.169 0.000 0.836 101 L CB 1.449 43.385 42.059 -0.205 0.000 1.221 101 L HN 0.937 8.989 8.230 -0.111 0.111 0.418 102 R N 6.041 126.467 120.500 -0.122 0.000 2.308 102 R HA 0.376 4.823 4.340 -0.113 -0.174 0.325 102 R C -1.322 174.890 176.300 -0.146 0.000 1.161 102 R CA -0.646 55.384 56.100 -0.117 0.000 1.022 102 R CB 0.462 30.707 30.300 -0.091 0.000 1.091 102 R HN 0.738 8.937 8.270 -0.120 0.000 0.497 103 V N 0.427 120.226 119.914 -0.192 0.000 2.975 103 V HA 0.760 4.977 4.120 -0.205 -0.220 0.318 103 V C -1.842 174.049 176.094 -0.338 0.000 1.077 103 V CA -4.268 57.884 62.300 -0.246 0.000 1.000 103 V CB 3.232 34.905 31.823 -0.250 0.000 1.066 103 V HN -0.048 8.029 8.190 -0.189 0.000 0.452 104 Q N 1.133 120.758 119.800 -0.291 0.000 2.341 104 Q HA 0.513 4.873 4.340 -0.299 -0.199 0.268 104 Q C -0.747 175.135 176.000 -0.198 0.000 1.013 104 Q CA -1.980 53.677 55.803 -0.244 0.000 0.798 104 Q CB 2.504 31.189 28.738 -0.089 0.000 1.253 104 Q HN -0.199 7.937 8.270 -0.224 0.000 0.457 105 H N 7.983 127.067 119.070 0.023 0.000 2.934 105 H HA 0.161 4.738 4.556 0.035 0.000 0.273 105 H C -0.617 174.756 175.328 0.074 0.000 1.121 105 H CA -0.192 55.878 56.048 0.037 0.000 1.451 105 H CB -0.233 29.540 29.762 0.019 0.000 1.469 105 H HN 0.464 8.543 8.280 -0.336 0.000 0.476 106 R N 4.985 125.611 120.500 0.211 0.000 2.371 106 R HA 0.621 5.342 4.340 0.262 -0.224 0.312 106 R C -1.139 175.281 176.300 0.200 0.000 0.980 106 R CA -1.542 54.711 56.100 0.256 0.000 0.867 106 R CB 1.170 31.677 30.300 0.344 0.000 1.163 106 R HN 0.031 8.416 8.270 0.192 0.000 0.492 107 L N 1.396 122.733 121.223 0.190 0.000 2.362 107 L HA 0.396 4.787 4.340 0.086 0.000 0.271 107 L C -1.123 175.837 176.870 0.149 0.000 1.002 107 L CA -2.150 52.763 54.840 0.123 0.000 0.818 107 L CB 1.436 43.543 42.059 0.081 0.000 1.298 107 L HN -0.324 8.027 8.230 0.201 0.000 0.420 108 Q N 2.115 121.971 119.800 0.093 0.000 2.271 108 Q HA -0.174 4.392 4.340 0.174 -0.121 0.273 108 Q C -0.310 175.741 176.000 0.086 0.000 1.051 108 Q CA 0.410 56.273 55.803 0.100 0.000 0.901 108 Q CB 0.178 28.938 28.738 0.037 0.000 1.174 108 Q HN 0.177 8.478 8.270 0.050 0.000 0.385 109 V N 7.927 127.901 119.914 0.100 0.000 2.583 109 V HA -0.081 4.072 4.120 0.055 0.000 0.287 109 V C -0.500 175.623 176.094 0.047 0.000 1.051 109 V CA 0.517 62.855 62.300 0.065 0.000 1.010 109 V CB 0.929 32.787 31.823 0.058 0.000 0.988 109 V HN 0.160 8.433 8.190 0.139 0.000 0.478 110 Q N 7.104 126.924 119.800 0.033 0.000 2.580 110 Q HA -0.159 4.196 4.340 0.025 0.000 0.232 110 Q C -0.570 175.444 176.000 0.023 0.000 1.326 110 Q CA -0.065 55.753 55.803 0.025 0.000 0.887 110 Q CB -1.775 26.974 28.738 0.018 0.000 1.617 110 Q HN 0.508 8.796 8.270 0.031 0.000 0.554 111 N N 3.436 122.152 118.700 0.026 0.000 2.466 111 N HA -0.068 4.685 4.740 0.021 0.000 0.263 111 N C -0.253 175.268 175.510 0.017 0.000 1.178 111 N CA -0.018 53.046 53.050 0.023 0.000 0.983 111 N CB -1.192 37.312 38.487 0.028 0.000 1.331 111 N HN -0.224 8.156 8.380 0.031 0.019 0.500 112 G N 2.801 111.609 108.800 0.014 0.000 2.358 112 G HA2 -0.000 3.966 3.960 0.010 0.000 0.301 112 G HA3 -0.000 3.966 3.960 0.011 0.000 0.301 112 G C -2.711 172.194 174.900 0.009 0.000 1.539 112 G CA -0.221 44.886 45.100 0.011 0.000 0.893 112 G HN -0.798 7.500 8.290 0.014 0.000 0.636 113 P HA 0.225 4.649 4.420 0.006 0.000 0.274 113 P C -1.119 176.184 177.300 0.006 0.000 1.260 113 P CA -0.491 62.613 63.100 0.006 0.000 0.793 113 P CB 0.891 32.595 31.700 0.005 0.000 1.048 114 I N -0.621 119.952 120.570 0.005 0.000 2.582 114 I HA 0.147 4.320 4.170 0.005 0.000 0.292 114 I C -0.249 175.870 176.117 0.004 0.000 1.066 114 I CA -0.469 60.834 61.300 0.004 0.000 1.053 114 I CB 2.462 40.465 38.000 0.004 0.000 1.241 114 I HN -0.147 8.066 8.210 0.005 0.000 0.421 115 S N 5.580 121.282 115.700 0.003 0.000 2.498 115 S HA 0.022 4.494 4.470 0.003 0.000 0.314 115 S C -0.389 174.213 174.600 0.002 0.000 1.141 115 S CA 0.417 58.619 58.200 0.003 0.000 1.087 115 S CB -0.467 62.735 63.200 0.002 0.000 1.178 115 S HN 0.460 8.772 8.310 0.003 0.000 0.533 116 G N 4.797 113.598 108.800 0.002 0.000 2.706 116 G HA2 0.277 4.238 3.960 0.002 0.000 0.307 116 G HA3 0.277 4.239 3.960 0.002 0.000 0.307 116 G C -3.028 171.873 174.900 0.002 0.000 1.307 116 G CA -0.259 44.842 45.100 0.002 0.000 0.790 116 G HN -0.391 7.900 8.290 0.002 0.000 0.503 117 P HA 0.116 4.537 4.420 0.001 0.000 0.273 117 P C -0.930 176.371 177.300 0.001 0.000 1.250 117 P CA -0.772 62.329 63.100 0.001 0.000 0.793 117 P CB 0.748 32.449 31.700 0.001 0.000 1.011 118 S N 0.240 115.941 115.700 0.001 0.000 2.811 118 S HA -0.190 4.281 4.470 0.001 0.000 0.325 118 S C 0.325 174.926 174.600 0.001 0.000 1.224 118 S CA 0.764 58.964 58.200 0.001 0.000 1.125 118 S CB 0.113 63.313 63.200 0.001 0.000 0.867 118 S HN -0.093 8.218 8.310 0.001 0.000 0.512 119 S N 6.407 122.108 115.700 0.002 0.000 2.481 119 S HA -0.020 4.451 4.470 0.002 0.000 0.282 119 S C 0.691 175.292 174.600 0.001 0.000 1.243 119 S CA 0.565 58.766 58.200 0.002 0.000 1.078 119 S CB 0.507 63.708 63.200 0.002 0.000 0.916 119 S HN 0.057 8.368 8.310 0.002 0.000 0.495 120 G N 0.000 108.801 108.800 0.001 0.000 5.446 120 G HA2 0.000 nan 3.960 nan 0.000 0.244 120 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 120 G CA 0.000 45.101 45.100 0.001 0.000 0.502 120 G HN 0.000 8.291 8.290 0.001 0.000 0.925