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 2dhi_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGFVK SGWLLRQSTI LKRWKKNWFD LWSDGHLIYY DDQTRQSIED DATA SEQUENCE KVHMPVDCIN IRTGHECRDI QPPDGKPRDC LLQIVCRDGK TISLCAESTD DATA SEQUENCE DCLAWKFTLQ DSRTSGPSSG 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 0.000 174.903 174.900 0.006 0.000 0.946 1 G CA 0.000 45.103 45.100 0.005 0.000 0.502 2 S N 0.163 115.868 115.700 0.008 0.000 2.600 2 S HA 0.104 4.581 4.470 0.011 0.000 0.265 2 S C 1.030 175.631 174.600 0.002 0.000 1.325 2 S CA -0.463 57.743 58.200 0.010 0.000 1.002 2 S CB 1.793 65.003 63.200 0.017 0.000 0.921 2 S HN -0.041 8.274 8.310 0.009 0.000 0.554 3 S N 0.595 116.295 115.700 -0.001 0.000 2.369 3 S HA -0.233 4.230 4.470 -0.012 0.000 0.225 3 S C 0.580 175.168 174.600 -0.019 0.000 1.043 3 S CA 1.587 59.779 58.200 -0.013 0.000 1.074 3 S CB 0.214 63.401 63.200 -0.022 0.000 0.962 3 S HN 0.281 8.594 8.310 0.005 0.000 0.433 4 G N -0.398 108.390 108.800 -0.019 0.000 2.491 4 G HA2 -0.101 3.854 3.960 -0.008 0.000 0.203 4 G HA3 -0.101 3.846 3.960 -0.022 0.000 0.203 4 G C -1.223 173.652 174.900 -0.041 0.000 1.052 4 G CA -0.550 44.538 45.100 -0.021 0.000 0.675 4 G HN 0.213 8.495 8.290 -0.013 0.000 0.504 5 S N 1.701 117.358 115.700 -0.072 0.000 2.526 5 S HA 0.200 4.597 4.470 -0.122 0.000 0.293 5 S C -0.707 173.775 174.600 -0.195 0.000 1.092 5 S CA -0.632 57.492 58.200 -0.127 0.000 0.980 5 S CB 1.939 65.067 63.200 -0.121 0.000 1.048 5 S HN -0.259 7.949 8.310 -0.066 0.062 0.483 6 S N 2.473 117.973 115.700 -0.333 0.000 2.500 6 S HA 0.184 4.463 4.470 -0.318 0.000 0.301 6 S C -0.273 173.862 174.600 -0.776 0.000 1.092 6 S CA -0.283 57.634 58.200 -0.471 0.000 1.030 6 S CB 1.389 64.258 63.200 -0.552 0.000 1.031 6 S HN 0.115 8.214 8.310 -0.351 0.000 0.483 7 G N 2.895 111.341 108.800 -0.590 0.000 2.332 7 G HA2 0.205 3.677 3.960 -0.813 0.000 0.310 7 G HA3 0.205 3.951 3.960 -0.356 0.000 0.310 7 G C -1.396 173.160 174.900 -0.574 0.000 1.123 7 G CA -0.561 44.168 45.100 -0.619 0.000 0.873 7 G HN 0.112 8.170 8.290 -0.386 0.000 0.460 8 F N 1.247 121.107 119.950 -0.150 0.000 2.394 8 F HA 0.151 4.665 4.527 -0.132 -0.066 0.340 8 F C 0.969 176.757 175.800 -0.020 0.000 1.105 8 F CA -1.906 56.034 58.000 -0.100 0.000 1.124 8 F CB 0.739 39.701 39.000 -0.062 0.000 1.145 8 F HN -0.093 7.750 8.300 -0.763 0.000 0.505 9 V N 3.106 123.142 119.914 0.203 0.000 2.231 9 V HA -0.364 3.797 4.120 0.067 0.000 0.248 9 V C 0.072 176.189 176.094 0.037 0.000 1.054 9 V CA 3.158 65.521 62.300 0.106 0.000 1.015 9 V CB 0.128 32.024 31.823 0.122 0.000 0.638 9 V HN 0.307 8.659 8.190 0.270 0.000 0.444 10 K N -0.983 119.424 120.400 0.012 0.000 2.581 10 K HA 0.163 4.417 4.320 -0.110 0.000 0.249 10 K C -1.925 174.606 176.600 -0.116 0.000 0.966 10 K CA -0.649 55.529 56.287 -0.182 0.000 0.811 10 K CB 1.752 33.914 32.500 -0.562 0.000 1.223 10 K HN -0.409 7.908 8.250 0.111 0.000 0.438 11 S N 4.846 120.523 115.700 -0.039 0.000 2.473 11 S HA 0.668 5.161 4.470 -0.186 -0.136 0.307 11 S C -0.713 173.777 174.600 -0.183 0.000 1.094 11 S CA -1.681 56.440 58.200 -0.132 0.000 1.070 11 S CB 1.684 64.939 63.200 0.091 0.000 1.019 11 S HN 0.142 8.455 8.310 0.005 0.000 0.480 12 G N 1.844 110.324 108.800 -0.534 0.000 2.550 12 G HA2 0.243 4.442 3.960 0.399 0.000 0.293 12 G HA3 0.243 4.379 3.960 0.293 0.000 0.293 12 G C -3.079 171.795 174.900 -0.043 0.000 1.402 12 G CA 0.134 45.219 45.100 -0.025 0.000 0.784 12 G HN -0.336 7.506 8.290 -0.747 0.000 0.482 13 W N -0.633 120.956 121.300 0.480 0.000 2.417 13 W HA 0.547 5.734 4.660 0.614 -0.159 0.317 13 W C -0.469 176.215 176.519 0.274 0.000 1.121 13 W CA -0.469 57.169 57.345 0.489 0.000 1.208 13 W CB 1.840 31.576 29.460 0.460 0.000 1.253 13 W HN 0.094 8.773 8.180 0.832 0.000 0.533 14 L N -0.735 120.760 121.223 0.453 0.000 2.506 14 L HA 0.416 4.846 4.340 0.150 0.000 0.257 14 L C -0.982 176.056 176.870 0.280 0.000 0.964 14 L CA -1.248 53.685 54.840 0.157 0.000 0.836 14 L CB 4.111 45.916 42.059 -0.423 0.000 1.384 14 L HN 0.518 9.092 8.230 0.574 0.000 0.410 15 L N 0.189 121.534 121.223 0.204 0.000 2.418 15 L HA 0.324 5.003 4.340 0.363 -0.122 0.265 15 L C -0.584 176.512 176.870 0.377 0.000 1.143 15 L CA -0.223 54.820 54.840 0.338 0.000 0.809 15 L CB 1.047 43.322 42.059 0.360 0.000 1.124 15 L HN 0.247 8.536 8.230 0.098 0.000 0.456 16 R N -0.711 119.998 120.500 0.348 0.000 2.515 16 R HA 0.514 5.157 4.340 0.134 -0.223 0.291 16 R C -1.320 174.929 176.300 -0.085 0.000 1.046 16 R CA -1.198 54.990 56.100 0.147 0.000 0.914 16 R CB 3.773 34.158 30.300 0.141 0.000 1.191 16 R HN -0.002 8.546 8.270 0.338 -0.075 0.435 17 Q N 8.994 128.534 119.800 -0.434 0.000 2.369 17 Q HA 0.174 4.424 4.340 -0.601 -0.271 0.247 17 Q C -0.718 175.097 176.000 -0.308 0.000 1.083 17 Q CA 0.095 55.526 55.803 -0.620 0.000 0.905 17 Q CB 0.646 28.760 28.738 -1.040 0.000 1.305 17 Q HN 0.122 8.116 8.270 -0.460 0.000 0.465 18 S N 5.872 121.455 115.700 -0.194 0.000 2.614 18 S HA -0.007 4.408 4.470 -0.092 0.000 0.265 18 S C 0.390 174.920 174.600 -0.116 0.000 1.303 18 S CA -0.966 57.167 58.200 -0.111 0.000 1.000 18 S CB 1.418 64.585 63.200 -0.055 0.000 0.935 18 S HN -0.267 7.934 8.310 -0.183 0.000 0.551 19 T N 5.506 120.013 114.554 -0.079 0.000 3.054 19 T HA -0.072 4.225 4.350 -0.087 0.000 0.259 19 T C -0.007 174.661 174.700 -0.054 0.000 1.092 19 T CA 2.622 64.680 62.100 -0.070 0.000 1.121 19 T CB 0.151 68.987 68.868 -0.053 0.000 0.912 19 T HN 0.216 8.419 8.240 -0.061 0.000 0.489 20 I N -0.447 120.097 120.570 -0.044 0.000 2.731 20 I HA -0.007 4.145 4.170 -0.029 0.000 0.260 20 I C 0.254 176.353 176.117 -0.030 0.000 1.138 20 I CA 0.581 61.863 61.300 -0.031 0.000 1.461 20 I CB 0.039 38.028 38.000 -0.020 0.000 1.128 20 I HN -0.342 7.808 8.210 -0.043 0.034 0.438 21 L N -2.760 118.442 121.223 -0.036 0.000 2.509 21 L HA 0.056 4.386 4.340 -0.018 0.000 0.222 21 L C -0.093 176.745 176.870 -0.053 0.000 1.123 21 L CA -0.330 54.491 54.840 -0.031 0.000 0.856 21 L CB 0.579 42.628 42.059 -0.017 0.000 0.985 21 L HN -0.806 7.399 8.230 -0.042 0.000 0.456 22 K N -3.542 116.808 120.400 -0.084 0.000 3.100 22 K HA -0.350 4.001 4.320 -0.152 -0.121 0.261 22 K C -0.966 175.554 176.600 -0.134 0.000 0.920 22 K CA 1.069 57.288 56.287 -0.114 0.000 0.683 22 K CB -2.480 29.976 32.500 -0.073 0.000 1.349 22 K HN -0.464 7.688 8.250 -0.082 0.048 0.473 23 R N -5.565 114.834 120.500 -0.168 0.000 2.733 23 R HA 0.193 4.431 4.340 -0.170 0.000 0.272 23 R C -2.265 173.922 176.300 -0.188 0.000 1.029 23 R CA -2.079 53.938 56.100 -0.139 0.000 0.888 23 R CB 1.688 31.989 30.300 0.002 0.000 1.251 23 R HN -0.824 7.333 8.270 -0.169 0.012 0.464 24 W N 0.712 122.023 121.300 0.018 0.000 2.345 24 W HA 0.063 4.738 4.660 0.025 0.000 0.308 24 W C -0.642 175.906 176.519 0.049 0.000 1.273 24 W CA 0.210 57.571 57.345 0.027 0.000 1.243 24 W CB 0.449 29.919 29.460 0.017 0.000 1.260 24 W HN 0.285 8.618 8.180 0.255 0.000 0.509 25 K N 3.248 123.809 120.400 0.269 0.000 2.426 25 K HA 0.304 4.749 4.320 0.208 0.000 0.254 25 K C -0.897 175.872 176.600 0.283 0.000 0.936 25 K CA -1.719 54.702 56.287 0.223 0.000 0.801 25 K CB 2.645 35.237 32.500 0.154 0.000 1.139 25 K HN -0.259 8.141 8.250 0.250 0.000 0.424 26 K N 5.821 126.396 120.400 0.292 0.000 2.436 26 K HA -0.181 4.387 4.320 0.414 0.000 0.282 26 K C -0.766 176.170 176.600 0.559 0.000 1.044 26 K CA 1.146 57.679 56.287 0.411 0.000 1.028 26 K CB -0.270 32.420 32.500 0.316 0.000 0.919 26 K HN 0.482 8.873 8.250 0.235 0.000 0.474 27 N N 3.771 122.823 118.700 0.586 0.000 2.701 27 N HA 0.288 5.269 4.740 0.401 0.000 0.290 27 N C -2.016 173.639 175.510 0.242 0.000 1.338 27 N CA -0.846 52.446 53.050 0.402 0.000 0.799 27 N CB 4.198 42.815 38.487 0.216 0.000 1.491 27 N HN 0.351 8.954 8.380 0.577 0.123 0.540 28 W N 0.857 121.956 121.300 -0.336 0.000 2.362 28 W HA 0.375 4.763 4.660 -0.660 -0.124 0.316 28 W C -2.627 173.773 176.519 -0.198 0.000 1.024 28 W CA -1.428 55.593 57.345 -0.541 0.000 1.270 28 W CB 1.924 30.893 29.460 -0.817 0.000 1.273 28 W HN -0.114 8.082 8.180 0.027 0.000 0.424 29 F N 6.616 126.170 119.950 -0.660 0.000 2.403 29 F HA 0.083 4.485 4.527 -0.208 0.000 0.326 29 F C -1.391 174.036 175.800 -0.622 0.000 1.081 29 F CA -0.685 57.022 58.000 -0.487 0.000 1.041 29 F CB 2.527 41.197 39.000 -0.551 0.000 1.234 29 F HN 0.195 8.339 8.300 -0.261 0.000 0.503 30 D N -0.976 119.377 120.400 -0.079 0.000 2.591 30 D HA 0.251 5.022 4.640 -0.033 -0.151 0.222 30 D C -1.877 174.562 176.300 0.231 0.000 1.360 30 D CA 0.315 54.251 54.000 -0.107 0.000 0.967 30 D CB 3.468 43.902 40.800 -0.610 0.000 1.456 30 D HN -0.027 8.385 8.370 0.070 0.000 0.588 31 L N 3.703 125.170 121.223 0.407 0.000 2.326 31 L HA 0.246 4.902 4.340 0.526 0.000 0.278 31 L C -1.423 175.810 176.870 0.604 0.000 1.092 31 L CA 0.152 55.298 54.840 0.511 0.000 0.810 31 L CB 1.992 44.331 42.059 0.468 0.000 1.153 31 L HN -0.392 8.085 8.230 0.412 0.000 0.439 32 W N 4.046 125.526 121.300 0.301 0.000 2.260 32 W HA 0.303 5.216 4.660 0.423 0.000 0.366 32 W C 1.797 178.453 176.519 0.229 0.000 1.315 32 W CA -0.879 56.657 57.345 0.318 0.000 1.458 32 W CB 0.558 30.190 29.460 0.287 0.000 1.255 32 W HN 0.985 9.636 8.180 0.785 0.000 0.671 33 S N 0.546 116.481 115.700 0.393 0.000 2.428 33 S HA -0.253 4.341 4.470 0.206 0.000 0.230 33 S C 0.419 175.180 174.600 0.268 0.000 1.014 33 S CA 2.334 60.683 58.200 0.248 0.000 0.957 33 S CB -0.101 63.189 63.200 0.150 0.000 0.784 33 S HN 0.483 9.019 8.310 0.375 0.000 0.499 34 D N -2.113 118.502 120.400 0.358 0.000 2.328 34 D HA 0.041 4.832 4.640 0.252 0.000 0.226 34 D C 0.415 176.936 176.300 0.369 0.000 1.066 34 D CA 0.679 54.877 54.000 0.329 0.000 0.861 34 D CB -0.041 40.971 40.800 0.354 0.000 0.912 34 D HN -0.189 8.435 8.370 0.466 0.025 0.521 35 G N -2.247 106.769 108.800 0.361 0.000 2.358 35 G HA2 -0.406 3.712 3.960 0.264 0.000 0.224 35 G HA3 -0.406 3.727 3.960 0.288 0.000 0.224 35 G C -0.681 174.440 174.900 0.368 0.000 1.073 35 G CA 0.197 45.491 45.100 0.324 0.000 0.635 35 G HN -0.648 7.662 8.290 0.377 0.206 0.509 36 H N 1.510 120.715 119.070 0.225 0.000 3.152 36 H HA -0.251 4.273 4.556 -0.052 0.000 0.319 36 H C -1.701 173.622 175.328 -0.007 0.000 0.994 36 H CA 1.803 57.779 56.048 -0.121 0.000 1.370 36 H CB 0.326 29.730 29.762 -0.598 0.000 1.322 36 H HN -0.347 8.030 8.280 0.320 0.095 0.590 37 L N 3.419 124.706 121.223 0.107 0.000 2.362 37 L HA 0.540 5.186 4.340 0.293 -0.130 0.275 37 L C -2.291 174.616 176.870 0.061 0.000 0.998 37 L CA -0.725 54.224 54.840 0.181 0.000 0.820 37 L CB 3.389 45.592 42.059 0.240 0.000 1.270 37 L HN 0.353 8.628 8.230 0.074 0.000 0.415 38 I N 4.747 125.355 120.570 0.063 0.000 2.569 38 I HA 0.477 4.524 4.170 -0.400 -0.117 0.290 38 I C -1.746 174.237 176.117 -0.223 0.000 1.088 38 I CA -1.199 59.978 61.300 -0.206 0.000 1.047 38 I CB 3.278 41.134 38.000 -0.239 0.000 1.237 38 I HN 0.229 8.565 8.210 0.210 0.000 0.421 39 Y N 1.581 121.562 120.300 -0.531 0.000 2.468 39 Y HA 0.804 5.201 4.550 -0.484 -0.138 0.342 39 Y C -1.840 173.723 175.900 -0.561 0.000 1.021 39 Y CA -3.646 54.065 58.100 -0.648 0.000 1.079 39 Y CB 1.681 39.390 38.460 -1.252 0.000 1.226 39 Y HN -0.178 7.257 8.280 -1.408 0.000 0.460 40 Y N -2.315 117.921 120.300 -0.107 0.000 2.699 40 Y HA 0.242 4.814 4.550 -0.096 -0.080 0.326 40 Y C 0.658 176.555 175.900 -0.005 0.000 1.141 40 Y CA -1.178 56.898 58.100 -0.040 0.000 1.246 40 Y CB 2.877 41.365 38.460 0.048 0.000 1.426 40 Y HN 0.616 8.929 8.280 0.232 0.106 0.559 41 D N -0.748 119.773 120.400 0.202 0.000 2.183 41 D HA -0.106 4.622 4.640 0.145 0.000 0.205 41 D C -0.439 175.986 176.300 0.208 0.000 0.962 41 D CA 2.457 56.555 54.000 0.162 0.000 0.849 41 D CB 1.034 41.910 40.800 0.127 0.000 0.978 41 D HN -0.054 8.463 8.370 0.246 0.000 0.488 42 D N -6.857 113.645 120.400 0.170 0.000 2.692 42 D HA 0.139 4.997 4.640 0.363 0.000 0.303 42 D C 0.080 176.334 176.300 -0.077 0.000 1.278 42 D CA -0.476 53.647 54.000 0.205 0.000 0.852 42 D CB 2.441 43.400 40.800 0.265 0.000 1.375 42 D HN -0.640 7.827 8.370 0.162 0.000 0.453 43 Q N -0.187 119.590 119.800 -0.039 0.000 2.297 43 Q HA -0.333 3.419 4.340 -0.981 0.000 0.208 43 Q C 1.124 176.950 176.000 -0.291 0.000 0.981 43 Q CA 3.359 58.934 55.803 -0.381 0.000 0.876 43 Q CB -0.945 27.717 28.738 -0.128 0.000 0.921 43 Q HN 0.486 8.986 8.270 0.383 0.000 0.446 44 T N -7.051 107.428 114.554 -0.124 0.000 2.833 44 T HA -0.288 4.006 4.350 -0.094 0.000 0.269 44 T C 0.762 175.370 174.700 -0.153 0.000 1.054 44 T CA 1.171 63.214 62.100 -0.095 0.000 1.135 44 T CB -0.411 68.447 68.868 -0.018 0.000 0.869 44 T HN -0.516 7.649 8.240 -0.037 0.052 0.466 45 R N -2.417 117.953 120.500 -0.216 0.000 3.525 45 R HA -0.345 3.702 4.340 -0.489 0.000 0.276 45 R C -1.233 175.042 176.300 -0.042 0.000 1.116 45 R CA 1.193 57.027 56.100 -0.442 0.000 0.745 45 R CB -2.298 27.503 30.300 -0.832 0.000 1.185 45 R HN -0.123 7.913 8.270 -0.161 0.138 0.454 46 Q N -3.874 115.977 119.800 0.085 0.000 2.390 46 Q HA 0.092 4.491 4.340 0.099 0.000 0.216 46 Q C 0.788 176.873 176.000 0.142 0.000 0.916 46 Q CA 1.028 56.892 55.803 0.103 0.000 0.911 46 Q CB 1.234 30.003 28.738 0.052 0.000 1.035 46 Q HN -0.322 7.980 8.270 0.072 0.011 0.541 47 S N 0.818 116.607 115.700 0.149 0.000 3.170 47 S HA 0.101 4.608 4.470 0.061 0.000 0.257 47 S C -1.355 173.288 174.600 0.070 0.000 1.284 47 S CA -0.855 57.401 58.200 0.093 0.000 0.973 47 S CB -0.792 62.449 63.200 0.069 0.000 1.330 47 S HN 0.022 8.425 8.310 0.154 0.000 0.493 48 I N 6.752 127.328 120.570 0.009 0.000 2.849 48 I HA -0.426 3.447 4.170 -0.495 0.000 0.288 48 I C 0.290 176.230 176.117 -0.295 0.000 1.156 48 I CA 1.509 62.652 61.300 -0.262 0.000 1.394 48 I CB -0.971 36.865 38.000 -0.273 0.000 1.462 48 I HN -0.159 8.081 8.210 0.050 0.000 0.587 49 E N 6.082 126.089 120.200 -0.321 0.000 2.026 49 E HA -0.340 3.929 4.350 -0.136 0.000 0.206 49 E C -0.040 176.327 176.600 -0.388 0.000 1.028 49 E CA 2.660 58.900 56.400 -0.266 0.000 0.845 49 E CB 0.522 30.121 29.700 -0.169 0.000 0.772 49 E HN 0.035 8.208 8.360 -0.313 0.000 0.462 50 D N -5.039 114.894 120.400 -0.778 0.000 2.738 50 D HA 0.107 4.482 4.640 -0.443 0.000 0.308 50 D C -2.533 173.209 176.300 -0.930 0.000 1.311 50 D CA -0.494 53.089 54.000 -0.694 0.000 0.799 50 D CB 2.696 43.246 40.800 -0.416 0.000 1.332 50 D HN -0.801 6.891 8.370 -1.131 0.000 0.441 51 K N 0.560 120.647 120.400 -0.522 0.000 2.482 51 K HA 0.517 4.673 4.320 -0.478 -0.124 0.251 51 K C -2.219 174.292 176.600 -0.150 0.000 0.936 51 K CA -0.998 55.059 56.287 -0.382 0.000 0.791 51 K CB 2.319 34.615 32.500 -0.340 0.000 1.213 51 K HN -0.001 8.037 8.250 -0.353 0.000 0.428 52 V N 3.594 123.493 119.914 -0.026 0.000 3.012 52 V HA 0.218 4.356 4.120 0.030 0.000 0.307 52 V C -1.901 174.247 176.094 0.089 0.000 1.166 52 V CA -1.421 60.915 62.300 0.060 0.000 0.974 52 V CB 5.095 36.993 31.823 0.125 0.000 1.040 52 V HN 0.719 8.894 8.190 -0.024 0.000 0.428 53 H N 4.016 123.044 119.070 -0.069 0.000 2.499 53 H HA 0.075 4.490 4.556 -0.235 0.000 0.352 53 H C -0.101 175.171 175.328 -0.094 0.000 1.237 53 H CA -0.473 55.462 56.048 -0.187 0.000 1.343 53 H CB 2.948 32.508 29.762 -0.337 0.000 1.578 53 H HN 0.298 8.646 8.280 0.114 0.000 0.577 54 M N -0.310 119.262 119.600 -0.046 0.000 2.749 54 M HA 0.152 4.617 4.480 -0.025 0.000 0.240 54 M C -0.619 175.555 176.300 -0.210 0.000 1.285 54 M CA 2.298 57.545 55.300 -0.089 0.000 1.267 54 M CB -1.803 30.791 32.600 -0.011 0.000 1.184 54 M HN 0.477 8.731 8.290 -0.060 0.000 0.526 55 P HA -0.066 4.252 4.420 -0.170 0.000 0.239 55 P C -1.423 175.685 177.300 -0.321 0.000 1.184 55 P CA 1.725 64.649 63.100 -0.294 0.000 0.760 55 P CB -0.458 31.073 31.700 -0.280 0.000 0.884 56 V N -2.026 117.644 119.914 -0.406 0.000 3.029 56 V HA -0.012 4.017 4.120 -0.151 0.000 0.230 56 V C 0.413 176.457 176.094 -0.084 0.000 1.254 56 V CA 1.311 63.484 62.300 -0.211 0.000 1.276 56 V CB 1.376 33.125 31.823 -0.124 0.000 1.080 56 V HN -0.451 7.324 8.190 -0.501 0.114 0.495 57 D N -2.162 118.207 120.400 -0.053 0.000 2.197 57 D HA -0.060 4.578 4.640 -0.004 0.000 0.212 57 D C -0.583 175.703 176.300 -0.023 0.000 0.963 57 D CA 2.005 56.000 54.000 -0.008 0.000 0.864 57 D CB 1.058 41.877 40.800 0.032 0.000 1.009 57 D HN -0.069 8.157 8.370 -0.073 0.100 0.479 58 C N -1.693 117.585 119.300 -0.037 0.000 2.435 58 C HA -0.024 4.570 4.460 -0.024 -0.148 0.375 58 C C 0.122 175.086 174.990 -0.044 0.000 1.281 58 C CA -0.623 58.375 59.018 -0.034 0.000 1.963 58 C CB 1.716 29.439 27.740 -0.028 0.000 2.490 58 C HN -0.503 7.609 8.230 -0.051 0.088 0.557 59 I N 3.506 124.056 120.570 -0.032 0.000 3.883 59 I HA 0.206 4.354 4.170 -0.037 0.000 0.305 59 I C -0.975 175.128 176.117 -0.023 0.000 1.247 59 I CA 0.059 61.341 61.300 -0.030 0.000 1.350 59 I CB 0.741 38.727 38.000 -0.024 0.000 1.194 59 I HN 0.704 8.898 8.210 -0.027 0.000 0.441 60 N N -1.109 117.579 118.700 -0.021 0.000 2.321 60 N HA 0.246 4.978 4.740 -0.015 0.000 0.290 60 N C -2.604 172.893 175.510 -0.021 0.000 1.212 60 N CA -0.455 52.584 53.050 -0.017 0.000 0.767 60 N CB 4.058 42.536 38.487 -0.014 0.000 1.494 60 N HN -0.775 7.591 8.380 -0.022 0.000 0.479 61 I N 1.288 121.846 120.570 -0.021 0.000 2.439 61 I HA 0.241 4.514 4.170 -0.035 -0.124 0.283 61 I C -1.443 174.655 176.117 -0.031 0.000 1.023 61 I CA -0.719 60.563 61.300 -0.030 0.000 1.100 61 I CB 1.649 39.631 38.000 -0.030 0.000 1.238 61 I HN 0.263 8.464 8.210 -0.016 0.000 0.445 62 R N 7.226 127.706 120.500 -0.033 0.000 2.664 62 R HA 0.490 4.816 4.340 -0.024 0.000 0.286 62 R C -1.676 174.600 176.300 -0.040 0.000 0.967 62 R CA -1.803 54.281 56.100 -0.028 0.000 0.933 62 R CB 2.741 33.032 30.300 -0.015 0.000 1.146 62 R HN -0.175 8.074 8.270 -0.036 0.000 0.468 63 T N -1.688 112.843 114.554 -0.039 0.000 2.971 63 T HA 0.468 4.888 4.350 -0.060 -0.107 0.304 63 T C -0.033 174.643 174.700 -0.040 0.000 1.038 63 T CA -1.797 60.270 62.100 -0.054 0.000 1.007 63 T CB 2.523 71.342 68.868 -0.081 0.000 1.055 63 T HN 0.057 8.281 8.240 -0.025 0.000 0.451 64 G N 5.771 114.529 108.800 -0.069 0.000 2.498 64 G HA2 -0.430 3.666 3.960 -0.185 0.000 0.245 64 G HA3 -0.430 3.494 3.960 -0.061 0.000 0.245 64 G C 0.489 175.319 174.900 -0.117 0.000 1.204 64 G CA 0.580 45.611 45.100 -0.115 0.000 0.933 64 G HN -0.490 7.754 8.290 -0.077 0.000 0.574 65 H N 4.767 123.832 119.070 -0.009 0.000 2.457 65 H HA -0.190 4.369 4.556 0.004 0.000 0.297 65 H C 1.277 176.604 175.328 -0.001 0.000 1.092 65 H CA 2.858 58.905 56.048 -0.002 0.000 1.309 65 H CB -0.418 29.342 29.762 -0.003 0.000 1.382 65 H HN 0.352 8.646 8.280 0.024 0.000 0.535 66 E N -2.409 117.852 120.200 0.102 0.000 2.085 66 E HA -0.190 4.195 4.350 0.058 0.000 0.194 66 E C 0.138 176.756 176.600 0.029 0.000 0.994 66 E CA 1.322 57.754 56.400 0.053 0.000 0.801 66 E CB -0.230 29.488 29.700 0.030 0.000 0.743 66 E HN -0.163 8.223 8.360 0.102 0.035 0.453 67 C N -2.117 117.192 119.300 0.015 0.000 2.835 67 C HA -0.319 4.141 4.460 0.001 0.000 0.340 67 C C 0.525 175.525 174.990 0.016 0.000 1.387 67 C CA 1.715 60.738 59.018 0.007 0.000 2.196 67 C CB 0.286 28.029 27.740 0.004 0.000 2.473 67 C HN -0.614 7.518 8.230 0.007 0.103 0.757 68 R N -0.259 120.248 120.500 0.011 0.000 3.127 68 R HA -0.232 4.113 4.340 0.009 0.000 0.290 68 R C 1.082 177.395 176.300 0.021 0.000 1.089 68 R CA 1.121 57.227 56.100 0.010 0.000 1.188 68 R CB 0.251 30.550 30.300 -0.002 0.000 1.175 68 R HN -0.248 8.315 8.270 0.005 -0.289 0.550 69 D N 0.446 120.857 120.400 0.018 0.000 2.663 69 D HA -0.016 4.644 4.640 0.034 0.000 0.243 69 D C -0.331 175.987 176.300 0.030 0.000 1.218 69 D CA 0.226 54.242 54.000 0.026 0.000 0.846 69 D CB -1.658 39.153 40.800 0.020 0.000 1.014 69 D HN 0.180 8.556 8.370 0.010 0.000 0.476 70 I N -3.419 117.175 120.570 0.040 0.000 3.468 70 I HA 0.150 4.348 4.170 0.047 0.000 0.276 70 I C -1.901 174.278 176.117 0.103 0.000 1.182 70 I CA -0.544 60.798 61.300 0.070 0.000 0.881 70 I CB 1.398 39.457 38.000 0.099 0.000 1.609 70 I HN -0.697 7.406 8.210 0.038 0.130 0.780 71 Q N -2.829 117.085 119.800 0.190 0.000 2.340 71 Q HA 0.452 4.840 4.340 0.080 0.000 0.276 71 Q C -2.602 173.558 176.000 0.267 0.000 1.048 71 Q CA -3.400 52.502 55.803 0.165 0.000 0.832 71 Q CB 1.936 30.748 28.738 0.123 0.000 1.373 71 Q HN -0.054 8.371 8.270 0.257 0.000 0.409 72 P HA 0.217 4.308 4.420 -0.549 0.000 0.272 72 P C -1.741 175.416 177.300 -0.239 0.000 1.230 72 P CA -1.221 61.725 63.100 -0.255 0.000 0.788 72 P CB -0.168 31.381 31.700 -0.252 0.000 0.949 73 P HA -0.037 4.354 4.420 -0.049 0.000 0.288 73 P C -1.058 176.160 177.300 -0.137 0.000 1.291 73 P CA -0.810 62.115 63.100 -0.291 0.000 0.766 73 P CB 0.716 32.156 31.700 -0.433 0.000 1.242 74 D N -1.342 119.022 120.400 -0.060 0.000 2.372 74 D HA -0.124 4.496 4.640 -0.032 0.000 0.243 74 D C 1.108 177.373 176.300 -0.058 0.000 1.121 74 D CA 1.262 55.239 54.000 -0.038 0.000 0.898 74 D CB 0.312 41.109 40.800 -0.006 0.000 1.202 74 D HN 0.047 8.401 8.370 -0.026 0.000 0.428 75 G N 0.795 109.568 108.800 -0.046 0.000 2.356 75 G HA2 -0.309 3.628 3.960 -0.038 0.000 0.296 75 G HA3 -0.309 3.628 3.960 -0.038 0.000 0.296 75 G C -0.644 174.215 174.900 -0.069 0.000 1.022 75 G CA 0.720 45.792 45.100 -0.046 0.000 0.961 75 G HN 0.220 8.488 8.290 -0.035 0.000 0.510 76 K N 0.101 120.444 120.400 -0.094 0.000 2.525 76 K HA 0.459 4.718 4.320 -0.101 0.000 0.254 76 K C -2.308 174.215 176.600 -0.129 0.000 0.934 76 K CA -2.826 53.385 56.287 -0.127 0.000 0.802 76 K CB 2.404 34.784 32.500 -0.200 0.000 1.295 76 K HN -0.537 7.651 8.250 -0.089 0.009 0.433 77 P HA 0.241 4.613 4.420 -0.079 0.000 0.306 77 P C -1.459 175.753 177.300 -0.147 0.000 1.301 77 P CA -0.338 62.702 63.100 -0.101 0.000 0.744 77 P CB 0.788 32.445 31.700 -0.072 0.000 1.400 78 R N -1.757 118.657 120.500 -0.145 0.000 2.257 78 R HA -0.071 4.138 4.340 -0.218 0.000 0.195 78 R C 1.491 177.683 176.300 -0.180 0.000 0.921 78 R CA 1.603 57.577 56.100 -0.210 0.000 1.069 78 R CB 0.459 30.554 30.300 -0.341 0.000 1.115 78 R HN 0.267 8.474 8.270 -0.106 0.000 0.571 79 D N -0.293 120.038 120.400 -0.115 0.000 2.263 79 D HA -0.258 4.339 4.640 -0.071 0.000 0.208 79 D C 0.776 177.024 176.300 -0.087 0.000 0.971 79 D CA 3.589 57.544 54.000 -0.075 0.000 0.867 79 D CB -0.783 39.999 40.800 -0.030 0.000 0.929 79 D HN 0.405 8.721 8.370 -0.091 0.000 0.492 80 C N -5.892 113.345 119.300 -0.106 0.000 2.573 80 C HA -0.077 4.336 4.460 -0.077 0.000 0.273 80 C C -0.904 173.998 174.990 -0.146 0.000 1.346 80 C CA -1.170 57.783 59.018 -0.108 0.000 1.702 80 C CB -1.072 26.602 27.740 -0.110 0.000 1.751 80 C HN -0.193 7.923 8.230 -0.117 0.044 0.583 81 L N 0.987 122.118 121.223 -0.153 0.000 2.371 81 L HA 0.258 4.600 4.340 -0.192 -0.116 0.272 81 L C -1.252 175.556 176.870 -0.104 0.000 1.124 81 L CA -0.397 54.356 54.840 -0.146 0.000 0.816 81 L CB 1.122 43.108 42.059 -0.122 0.000 1.129 81 L HN -0.292 7.644 8.230 -0.143 0.208 0.448 82 L N 2.589 123.757 121.223 -0.092 0.000 2.441 82 L HA 0.446 4.728 4.340 -0.097 0.000 0.270 82 L C -2.606 174.211 176.870 -0.089 0.000 0.973 82 L CA -0.464 54.309 54.840 -0.112 0.000 0.842 82 L CB 4.195 46.142 42.059 -0.185 0.000 1.239 82 L HN 0.898 8.975 8.230 -0.067 0.113 0.406 83 Q N 4.693 124.452 119.800 -0.068 0.000 2.351 83 Q HA 1.003 5.522 4.340 -0.059 -0.214 0.273 83 Q C -1.398 174.561 176.000 -0.068 0.000 1.077 83 Q CA -2.418 53.352 55.803 -0.055 0.000 0.843 83 Q CB 4.771 33.494 28.738 -0.025 0.000 1.367 83 Q HN 0.724 8.955 8.270 -0.065 0.000 0.449 84 I N 2.711 123.243 120.570 -0.064 0.000 2.476 84 I HA 0.239 4.379 4.170 -0.050 0.000 0.281 84 I C -1.124 174.971 176.117 -0.036 0.000 1.040 84 I CA -2.248 59.020 61.300 -0.053 0.000 1.094 84 I CB 0.680 38.644 38.000 -0.060 0.000 1.219 84 I HN 0.159 8.332 8.210 -0.062 0.000 0.450 85 V N 8.974 128.871 119.914 -0.029 0.000 2.405 85 V HA -0.062 4.044 4.120 -0.023 0.000 0.264 85 V C -0.258 175.823 176.094 -0.020 0.000 1.048 85 V CA 0.371 62.657 62.300 -0.023 0.000 0.966 85 V CB -0.294 31.517 31.823 -0.019 0.000 1.015 85 V HN 0.336 8.508 8.190 -0.030 0.000 0.477 86 C N 8.332 127.622 119.300 -0.017 0.000 2.553 86 C HA 0.338 4.989 4.460 -0.014 -0.199 0.345 86 C C 1.418 176.399 174.990 -0.014 0.000 1.369 86 C CA -0.816 58.194 59.018 -0.014 0.000 2.447 86 C CB 0.563 28.298 27.740 -0.008 0.000 2.358 86 C HN 0.593 8.813 8.230 -0.018 0.000 0.676 87 R N 0.941 121.433 120.500 -0.013 0.000 2.092 87 R HA -0.387 3.944 4.340 -0.015 0.000 0.226 87 R C 2.255 178.548 176.300 -0.011 0.000 1.140 87 R CA 3.155 59.247 56.100 -0.013 0.000 0.910 87 R CB -0.449 29.843 30.300 -0.012 0.000 0.822 87 R HN -0.032 8.231 8.270 -0.012 0.000 0.433 88 D N -0.821 119.574 120.400 -0.009 0.000 2.160 88 D HA -0.252 4.382 4.640 -0.009 0.000 0.189 88 D C 0.686 176.980 176.300 -0.010 0.000 1.003 88 D CA 2.427 56.422 54.000 -0.009 0.000 0.846 88 D CB -0.078 40.717 40.800 -0.008 0.000 0.949 88 D HN -0.093 8.272 8.370 -0.008 0.000 0.446 89 G N -3.790 105.003 108.800 -0.011 0.000 3.897 89 G HA2 -0.212 3.741 3.960 -0.013 0.000 0.207 89 G HA3 -0.212 3.741 3.960 -0.013 0.000 0.207 89 G C -1.543 173.348 174.900 -0.016 0.000 0.872 89 G CA -0.301 44.791 45.100 -0.013 0.000 0.872 89 G HN -0.094 8.189 8.290 -0.011 0.000 0.442 90 K N 1.537 121.928 120.400 -0.015 0.000 2.548 90 K HA -0.190 4.118 4.320 -0.020 0.000 0.277 90 K C -1.670 174.917 176.600 -0.021 0.000 1.001 90 K CA 0.980 57.257 56.287 -0.017 0.000 1.102 90 K CB 0.443 32.937 32.500 -0.010 0.000 0.848 90 K HN -0.399 7.843 8.250 -0.012 0.000 0.487 91 T N 5.063 119.599 114.554 -0.029 0.000 2.840 91 T HA 0.497 5.015 4.350 -0.032 -0.187 0.287 91 T C -0.428 174.242 174.700 -0.051 0.000 0.991 91 T CA -0.805 61.273 62.100 -0.036 0.000 0.964 91 T CB 1.418 70.265 68.868 -0.035 0.000 0.954 91 T HN 0.019 8.240 8.240 -0.032 0.000 0.438 92 I N 7.910 128.447 120.570 -0.055 0.000 2.339 92 I HA 0.102 4.221 4.170 -0.085 0.000 0.290 92 I C -1.188 174.880 176.117 -0.082 0.000 0.994 92 I CA -0.620 60.635 61.300 -0.076 0.000 1.191 92 I CB 1.517 39.472 38.000 -0.075 0.000 1.343 92 I HN -0.121 8.060 8.210 -0.048 0.000 0.458 93 S N 7.797 123.432 115.700 -0.109 0.000 2.422 93 S HA 0.261 4.739 4.470 0.012 0.000 0.298 93 S C -1.151 173.490 174.600 0.068 0.000 1.118 93 S CA -0.431 57.738 58.200 -0.052 0.000 1.083 93 S CB -0.110 62.977 63.200 -0.188 0.000 0.971 93 S HN 0.494 8.712 8.310 -0.153 0.000 0.478 94 L N 3.812 125.131 121.223 0.159 0.000 2.303 94 L HA 0.999 5.733 4.340 0.292 -0.219 0.266 94 L C -0.782 176.168 176.870 0.133 0.000 1.011 94 L CA -2.028 52.894 54.840 0.136 0.000 0.818 94 L CB 4.574 46.442 42.059 -0.319 0.000 1.326 94 L HN 1.048 9.222 8.230 0.078 0.103 0.435 95 C N 0.044 119.320 119.300 -0.039 0.000 2.701 95 C HA 0.562 5.018 4.460 -0.255 -0.149 0.336 95 C C -2.102 172.786 174.990 -0.171 0.000 1.123 95 C CA -1.420 57.442 59.018 -0.260 0.000 1.326 95 C CB 2.737 30.065 27.740 -0.687 0.000 1.833 95 C HN 0.103 8.331 8.230 -0.003 0.000 0.473 96 A N 6.475 129.213 122.820 -0.136 0.000 2.264 96 A HA 0.306 4.627 4.320 0.001 0.000 0.304 96 A C -0.691 176.877 177.584 -0.025 0.000 1.100 96 A CA -1.270 50.748 52.037 -0.032 0.000 0.839 96 A CB 2.725 21.745 19.000 0.034 0.000 1.121 96 A HN 0.821 8.771 8.150 -0.155 0.106 0.496 97 E N -0.547 119.677 120.200 0.040 0.000 2.085 97 E HA -0.314 4.038 4.350 0.003 0.000 0.194 97 E C -0.644 175.955 176.600 -0.003 0.000 0.994 97 E CA 2.831 59.247 56.400 0.026 0.000 0.801 97 E CB 0.183 29.923 29.700 0.068 0.000 0.743 97 E HN 0.554 8.971 8.360 0.096 0.000 0.453 98 S N -8.044 107.663 115.700 0.011 0.000 2.570 98 S HA 0.086 4.542 4.470 -0.023 0.000 0.270 98 S C 0.787 175.389 174.600 0.004 0.000 1.149 98 S CA -1.087 57.112 58.200 -0.001 0.000 0.837 98 S CB 1.322 64.528 63.200 0.010 0.000 1.124 98 S HN -0.619 7.707 8.310 0.037 0.005 0.465 99 T N 6.798 121.348 114.554 -0.006 0.000 2.680 99 T HA -0.434 3.904 4.350 -0.020 0.000 0.268 99 T C 0.918 175.631 174.700 0.020 0.000 1.033 99 T CA 4.746 66.844 62.100 -0.003 0.000 1.152 99 T CB -0.181 68.688 68.868 0.001 0.000 0.859 99 T HN 0.376 8.608 8.240 -0.013 0.000 0.452 100 D N 0.608 121.028 120.400 0.033 0.000 2.103 100 D HA -0.334 4.343 4.640 0.061 0.000 0.190 100 D C 1.701 178.035 176.300 0.058 0.000 0.997 100 D CA 3.518 57.548 54.000 0.049 0.000 0.833 100 D CB -0.178 40.648 40.800 0.043 0.000 0.961 100 D HN -0.164 8.211 8.370 0.026 0.011 0.447 101 D N 0.181 120.620 120.400 0.066 0.000 2.104 101 D HA -0.253 4.429 4.640 0.069 0.000 0.194 101 D C 2.225 178.619 176.300 0.156 0.000 0.994 101 D CA 3.283 57.347 54.000 0.107 0.000 0.830 101 D CB 0.029 40.918 40.800 0.149 0.000 0.959 101 D HN -0.437 7.968 8.370 0.058 0.000 0.452 102 C N -0.288 119.072 119.300 0.099 0.000 2.413 102 C HA -0.522 4.010 4.460 0.122 0.000 0.278 102 C C 1.854 176.851 174.990 0.010 0.000 1.224 102 C CA 4.322 63.377 59.018 0.062 0.000 1.732 102 C CB -0.379 27.346 27.740 -0.025 0.000 2.050 102 C HN -0.363 7.903 8.230 0.061 0.000 0.463 103 L N -0.752 120.447 121.223 -0.039 0.000 2.021 103 L HA -0.539 3.541 4.340 -0.433 0.000 0.215 103 L C 1.919 178.761 176.870 -0.047 0.000 1.074 103 L CA 3.258 58.003 54.840 -0.159 0.000 0.760 103 L CB -0.507 41.597 42.059 0.074 0.000 0.889 103 L HN 0.370 8.597 8.230 -0.005 0.000 0.433 104 A N -1.395 121.487 122.820 0.104 0.000 1.873 104 A HA -0.375 4.087 4.320 0.236 0.000 0.218 104 A C 1.753 179.349 177.584 0.021 0.000 1.193 104 A CA 3.048 55.137 52.037 0.085 0.000 0.629 104 A CB -1.071 17.885 19.000 -0.072 0.000 0.826 104 A HN -0.304 7.896 8.150 0.083 0.000 0.447 105 W N -2.207 119.079 121.300 -0.023 0.000 2.332 105 W HA -0.498 4.147 4.660 -0.024 0.000 0.321 105 W C 1.905 178.376 176.519 -0.080 0.000 1.219 105 W CA 3.350 60.660 57.345 -0.059 0.000 1.277 105 W CB -0.020 29.367 29.460 -0.121 0.000 1.161 105 W HN -0.426 7.829 8.180 0.124 0.000 0.476 106 K N -0.616 119.834 120.400 0.084 0.000 2.032 106 K HA -0.577 3.727 4.320 -0.027 0.000 0.218 106 K C 2.132 178.698 176.600 -0.057 0.000 1.054 106 K CA 3.840 60.070 56.287 -0.096 0.000 0.941 106 K CB -0.278 32.021 32.500 -0.335 0.000 0.720 106 K HN 0.231 8.526 8.250 0.074 0.000 0.449 107 F N -2.999 116.985 119.950 0.057 0.000 2.126 107 F HA -0.291 4.253 4.527 0.029 0.000 0.299 107 F C 2.607 178.428 175.800 0.035 0.000 1.096 107 F CA 2.595 60.614 58.000 0.031 0.000 1.255 107 F CB -0.700 38.306 39.000 0.009 0.000 0.997 107 F HN 0.034 8.121 8.300 -0.355 0.000 0.479 108 T N 2.340 117.022 114.554 0.214 0.000 2.720 108 T HA -0.476 3.941 4.350 0.111 0.000 0.268 108 T C 2.167 176.960 174.700 0.155 0.000 1.037 108 T CA 5.058 67.240 62.100 0.137 0.000 1.144 108 T CB -0.079 68.822 68.868 0.054 0.000 0.864 108 T HN -0.119 8.166 8.240 0.202 0.077 0.444 109 L N 1.548 122.873 121.223 0.171 0.000 2.005 109 L HA -0.232 4.198 4.340 0.149 0.000 0.207 109 L C 2.664 179.590 176.870 0.093 0.000 1.072 109 L CA 2.799 57.719 54.840 0.134 0.000 0.744 109 L CB -0.267 41.856 42.059 0.107 0.000 0.895 109 L HN 0.191 8.439 8.230 0.185 0.093 0.433 110 Q N -2.833 117.023 119.800 0.094 0.000 2.376 110 Q HA -0.391 3.982 4.340 0.055 0.000 0.211 110 Q C 3.116 179.165 176.000 0.082 0.000 0.986 110 Q CA 2.971 58.824 55.803 0.083 0.000 0.886 110 Q CB -0.871 27.936 28.738 0.115 0.000 0.927 110 Q HN -0.071 8.259 8.270 0.100 0.000 0.457 111 D N -0.449 120.007 120.400 0.095 0.000 2.197 111 D HA -0.049 4.629 4.640 0.064 0.000 0.212 111 D C 1.972 178.310 176.300 0.064 0.000 0.963 111 D CA 2.579 56.624 54.000 0.075 0.000 0.864 111 D CB 0.293 41.141 40.800 0.078 0.000 1.009 111 D HN -0.606 7.657 8.370 0.114 0.176 0.479 112 S N 0.253 115.999 115.700 0.077 0.000 2.500 112 S HA -0.255 4.263 4.470 0.079 0.000 0.239 112 S C 1.886 176.505 174.600 0.030 0.000 0.989 112 S CA 2.584 60.829 58.200 0.074 0.000 0.951 112 S CB -0.702 62.563 63.200 0.109 0.000 0.759 112 S HN -0.344 7.948 8.310 0.093 0.074 0.523 113 R N 0.181 120.693 120.500 0.020 0.000 2.189 113 R HA -0.183 4.130 4.340 -0.045 0.000 0.223 113 R C 1.381 177.674 176.300 -0.011 0.000 1.092 113 R CA 2.232 58.325 56.100 -0.012 0.000 0.989 113 R CB -0.080 30.219 30.300 -0.002 0.000 0.876 113 R HN -0.629 7.587 8.270 0.038 0.076 0.457 114 T N -1.087 113.473 114.554 0.010 0.000 3.418 114 T HA 0.041 4.394 4.350 0.004 0.000 0.239 114 T C -0.897 173.814 174.700 0.017 0.000 0.905 114 T CA -0.254 61.853 62.100 0.012 0.000 0.929 114 T CB -1.213 67.667 68.868 0.020 0.000 1.121 114 T HN -0.393 7.712 8.240 0.023 0.149 0.608 115 S N 0.680 116.385 115.700 0.009 0.000 2.552 115 S HA 0.151 4.643 4.470 0.038 0.000 0.314 115 S C -0.645 173.963 174.600 0.013 0.000 1.099 115 S CA -0.485 57.731 58.200 0.026 0.000 1.070 115 S CB 0.390 63.620 63.200 0.050 0.000 0.998 115 S HN -0.719 7.479 8.310 -0.012 0.106 0.474 116 G N 5.907 114.724 108.800 0.028 0.000 3.594 116 G HA2 0.089 4.072 3.960 0.038 0.000 0.107 116 G HA3 0.089 4.055 3.960 0.011 0.000 0.107 116 G C -2.441 172.478 174.900 0.031 0.000 1.307 116 G CA 0.503 45.619 45.100 0.026 0.000 1.089 116 G HN -0.088 8.223 8.290 0.036 0.000 0.364 117 P HA 0.144 4.578 4.420 0.023 0.000 0.271 117 P C -0.371 176.944 177.300 0.025 0.000 1.220 117 P CA -0.453 62.660 63.100 0.022 0.000 0.768 117 P CB 0.279 31.988 31.700 0.016 0.000 0.848 118 S N 2.155 117.871 115.700 0.026 0.000 2.593 118 S HA -0.208 4.281 4.470 0.032 0.000 0.303 118 S C 0.416 175.030 174.600 0.024 0.000 1.267 118 S CA 0.778 58.994 58.200 0.027 0.000 1.047 118 S CB 0.666 63.880 63.200 0.023 0.000 0.777 118 S HN 0.203 8.528 8.310 0.025 0.000 0.498 119 S N 6.227 121.942 115.700 0.025 0.000 2.694 119 S HA -0.018 4.463 4.470 0.020 0.000 0.225 119 S C 0.575 175.186 174.600 0.019 0.000 1.012 119 S CA 0.439 58.652 58.200 0.022 0.000 0.896 119 S CB 0.451 63.666 63.200 0.025 0.000 0.838 119 S HN -0.033 8.295 8.310 0.029 0.000 0.604 120 G N 0.000 108.812 108.800 0.020 0.000 5.446 120 G HA2 0.000 nan 3.960 nan 0.000 0.244 120 G HA3 0.000 3.969 3.960 0.015 0.000 0.244 120 G CA 0.000 45.110 45.100 0.017 0.000 0.502 120 G HN 0.000 8.304 8.290 0.023 0.000 0.925