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 1v27_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGGQL SIKLWFDKVG HQLIVTILGA KDLPSREDGR PRNPYVKIYF DATA SEQUENCE LPDRSDKNKR RTKTVKKTLE PKWNQTFIYS PVHRREFRER MLEITLWDQA DATA SEQUENCE RVREEESEFL GEILIELETA LLDDEPHWYK LQTHDSGPSS G 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 3.979 3.960 0.032 0.000 0.244 1 G C 0.000 174.923 174.900 0.038 0.000 0.946 1 G CA 0.000 45.119 45.100 0.031 0.000 0.502 2 S N 0.774 116.500 115.700 0.042 0.000 3.516 2 S HA -0.198 4.305 4.470 0.054 0.000 0.562 2 S C -1.472 173.156 174.600 0.046 0.000 0.655 2 S CA 0.368 58.599 58.200 0.051 0.000 1.400 2 S CB 0.097 63.334 63.200 0.062 0.000 0.946 2 S HN -0.091 8.244 8.310 0.041 0.000 0.871 3 S N 3.366 119.090 115.700 0.040 0.000 2.570 3 S HA 0.155 4.647 4.470 0.037 0.000 0.270 3 S C -0.585 174.030 174.600 0.026 0.000 1.149 3 S CA -0.217 58.003 58.200 0.033 0.000 0.837 3 S CB 1.465 64.680 63.200 0.025 0.000 1.124 3 S HN 0.093 8.426 8.310 0.038 0.000 0.465 4 G N 0.291 109.103 108.800 0.020 0.000 2.879 4 G HA2 -0.139 3.822 3.960 0.003 0.000 0.686 4 G HA3 -0.139 3.824 3.960 0.004 0.000 0.686 4 G C -1.428 173.475 174.900 0.005 0.000 1.115 4 G CA -0.650 44.455 45.100 0.008 0.000 0.770 4 G HN -0.101 8.202 8.290 0.022 0.000 0.601 5 S N 0.696 116.390 115.700 -0.010 0.000 2.756 5 S HA 0.260 4.716 4.470 -0.023 0.000 0.303 5 S C -1.180 173.386 174.600 -0.056 0.000 1.135 5 S CA -0.344 57.841 58.200 -0.025 0.000 1.066 5 S CB 0.900 64.097 63.200 -0.006 0.000 1.008 5 S HN 0.114 8.415 8.310 -0.016 0.000 0.482 6 S N 5.615 121.268 115.700 -0.077 0.000 2.556 6 S HA 0.216 4.635 4.470 -0.085 0.000 0.271 6 S C -2.342 172.185 174.600 -0.121 0.000 1.135 6 S CA -0.479 57.669 58.200 -0.086 0.000 0.858 6 S CB 1.657 64.822 63.200 -0.060 0.000 1.114 6 S HN 0.122 8.382 8.310 -0.083 0.000 0.468 7 G N 0.391 109.123 108.800 -0.114 0.000 2.571 7 G HA2 0.265 4.132 3.960 -0.155 0.000 0.304 7 G HA3 0.265 4.134 3.960 -0.151 0.000 0.304 7 G C -1.663 173.194 174.900 -0.073 0.000 1.314 7 G CA -0.372 44.652 45.100 -0.127 0.000 0.975 7 G HN -0.028 8.207 8.290 -0.092 0.000 0.485 8 G N 0.303 109.072 108.800 -0.051 0.000 3.441 8 G HA2 0.435 4.374 3.960 -0.035 0.000 0.195 8 G HA3 0.435 4.566 3.960 -0.015 -0.181 0.195 8 G C -1.884 173.031 174.900 0.024 0.000 1.633 8 G CA -0.591 44.496 45.100 -0.021 0.000 0.895 8 G HN 0.035 8.289 8.290 -0.060 0.000 0.654 9 Q N -2.222 117.626 119.800 0.080 0.000 2.379 9 Q HA 0.366 4.824 4.340 0.197 0.000 0.278 9 Q C -2.336 173.926 176.000 0.438 0.000 1.068 9 Q CA -0.743 55.188 55.803 0.213 0.000 0.816 9 Q CB 5.223 34.038 28.738 0.127 0.000 1.387 9 Q HN -0.296 8.016 8.270 0.070 0.000 0.413 10 L N 1.502 123.034 121.223 0.515 0.000 2.381 10 L HA 0.408 5.083 4.340 0.559 0.000 0.268 10 L C -2.677 174.308 176.870 0.191 0.000 0.997 10 L CA -1.169 53.938 54.840 0.446 0.000 0.818 10 L CB 4.475 46.715 42.059 0.302 0.000 1.310 10 L HN -0.077 8.419 8.230 0.443 0.000 0.416 11 S N 4.907 120.366 115.700 -0.402 0.000 2.422 11 S HA 0.667 4.850 4.470 -0.849 -0.222 0.308 11 S C -1.177 173.286 174.600 -0.229 0.000 1.097 11 S CA -1.265 56.386 58.200 -0.915 0.000 1.099 11 S CB 0.679 62.658 63.200 -2.034 0.000 0.976 11 S HN 0.185 8.342 8.310 -0.255 0.000 0.471 12 I N 6.498 127.077 120.570 0.015 0.000 2.466 12 I HA 0.274 4.630 4.170 0.114 -0.118 0.289 12 I C -1.599 174.649 176.117 0.219 0.000 1.026 12 I CA -0.872 60.540 61.300 0.186 0.000 1.078 12 I CB 3.770 41.929 38.000 0.266 0.000 1.249 12 I HN 0.590 8.826 8.210 0.043 0.000 0.429 13 K N 7.976 128.459 120.400 0.139 0.000 2.281 13 K HA 0.405 4.976 4.320 0.178 -0.145 0.272 13 K C -1.748 174.976 176.600 0.207 0.000 1.048 13 K CA -1.355 55.022 56.287 0.151 0.000 0.898 13 K CB 1.586 34.130 32.500 0.073 0.000 1.128 13 K HN 0.895 9.101 8.250 0.107 0.108 0.460 14 L N 5.197 126.573 121.223 0.256 0.000 2.334 14 L HA 0.498 5.137 4.340 0.264 -0.141 0.272 14 L C -1.612 175.498 176.870 0.401 0.000 1.020 14 L CA -1.527 53.474 54.840 0.269 0.000 0.812 14 L CB 2.741 44.905 42.059 0.175 0.000 1.264 14 L HN 0.427 8.822 8.230 0.275 0.000 0.439 15 W N 1.541 122.954 121.300 0.189 0.000 3.248 15 W HA 0.128 4.927 4.660 0.232 0.000 0.311 15 W C -3.123 173.611 176.519 0.359 0.000 1.258 15 W CA -0.797 56.685 57.345 0.228 0.000 1.191 15 W CB 4.557 34.111 29.460 0.157 0.000 1.389 15 W HN 0.919 9.243 8.180 0.396 0.094 0.561 16 F N 6.077 125.533 119.950 -0.824 0.000 2.496 16 F HA 0.448 5.028 4.527 -0.083 -0.103 0.341 16 F C -2.194 173.138 175.800 -0.779 0.000 1.134 16 F CA -2.027 55.684 58.000 -0.482 0.000 0.968 16 F CB 1.941 40.859 39.000 -0.136 0.000 1.205 16 F HN 0.295 7.776 8.300 -1.365 0.000 0.436 17 D N 10.266 130.299 120.400 -0.612 0.000 2.483 17 D HA 0.180 4.685 4.640 -0.225 0.000 0.220 17 D C 0.699 176.591 176.300 -0.679 0.000 1.173 17 D CA -0.751 53.025 54.000 -0.373 0.000 0.964 17 D CB -0.449 40.364 40.800 0.020 0.000 1.046 17 D HN 0.962 9.099 8.370 -0.219 0.101 0.517 18 K N 3.744 123.616 120.400 -0.880 0.000 2.280 18 K HA -0.222 3.592 4.320 -0.843 0.000 0.202 18 K C -0.004 176.318 176.600 -0.463 0.000 1.047 18 K CA 2.422 58.291 56.287 -0.697 0.000 0.942 18 K CB -0.444 31.807 32.500 -0.415 0.000 0.739 18 K HN -0.277 7.501 8.250 -0.786 0.000 0.457 19 V N 1.941 121.662 119.914 -0.321 0.000 2.214 19 V HA -0.232 3.740 4.120 -0.246 0.000 0.244 19 V C 1.762 177.653 176.094 -0.338 0.000 1.045 19 V CA 2.675 64.825 62.300 -0.251 0.000 0.993 19 V CB -0.933 30.826 31.823 -0.106 0.000 0.633 19 V HN -0.334 7.667 8.190 -0.254 0.037 0.449 20 G N -5.751 102.920 108.800 -0.216 0.000 3.042 20 G HA2 0.015 3.871 3.960 -0.173 0.000 0.212 20 G HA3 0.015 3.935 3.960 -0.067 0.000 0.212 20 G C -1.121 173.739 174.900 -0.067 0.000 1.166 20 G CA -0.597 44.414 45.100 -0.148 0.000 0.767 20 G HN -0.102 8.102 8.290 -0.145 0.000 0.546 21 H N -2.607 116.384 119.070 -0.133 0.000 2.827 21 H HA -0.447 3.996 4.556 -0.284 -0.058 0.330 21 H C -1.916 173.432 175.328 0.033 0.000 1.236 21 H CA 0.185 56.179 56.048 -0.090 0.000 1.165 21 H CB -2.910 26.867 29.762 0.025 0.000 1.532 21 H HN -0.082 7.898 8.280 -0.318 0.110 0.434 22 Q N -3.277 116.566 119.800 0.071 0.000 2.372 22 Q HA 0.703 5.303 4.340 0.199 -0.140 0.273 22 Q C -2.106 174.033 176.000 0.231 0.000 1.078 22 Q CA -2.059 53.835 55.803 0.151 0.000 0.806 22 Q CB 4.079 32.879 28.738 0.102 0.000 1.332 22 Q HN 0.354 8.444 8.270 -0.104 0.117 0.435 23 L N 4.119 125.538 121.223 0.328 0.000 2.265 23 L HA 0.344 5.104 4.340 0.551 -0.089 0.288 23 L C -1.892 175.187 176.870 0.348 0.000 1.058 23 L CA -0.365 54.730 54.840 0.425 0.000 0.809 23 L CB 1.590 43.900 42.059 0.418 0.000 1.179 23 L HN 1.090 9.333 8.230 0.263 0.145 0.429 24 I N 8.494 129.288 120.570 0.372 0.000 2.428 24 I HA 0.671 5.224 4.170 0.296 -0.205 0.296 24 I C -1.122 175.201 176.117 0.344 0.000 0.985 24 I CA -1.885 59.635 61.300 0.366 0.000 1.260 24 I CB 2.222 40.522 38.000 0.499 0.000 1.389 24 I HN 1.243 9.564 8.210 0.390 0.123 0.484 25 V N 7.166 127.260 119.914 0.300 0.000 2.674 25 V HA 0.560 5.050 4.120 0.253 -0.218 0.279 25 V C -1.908 174.311 176.094 0.208 0.000 1.051 25 V CA -0.868 61.604 62.300 0.286 0.000 0.912 25 V CB 2.533 34.562 31.823 0.344 0.000 1.044 25 V HN 0.224 8.573 8.190 0.265 0.000 0.464 26 T N 11.158 125.774 114.554 0.102 0.000 2.767 26 T HA 0.284 4.581 4.350 -0.233 -0.087 0.288 26 T C -1.230 173.491 174.700 0.035 0.000 0.963 26 T CA -0.280 61.796 62.100 -0.040 0.000 1.019 26 T CB 1.527 70.369 68.868 -0.044 0.000 0.923 26 T HN 0.995 9.204 8.240 0.133 0.110 0.468 27 I N 9.057 129.633 120.570 0.010 0.000 2.260 27 I HA -0.021 4.250 4.170 0.169 0.000 0.297 27 I C 0.276 176.584 176.117 0.319 0.000 1.143 27 I CA -1.803 59.598 61.300 0.168 0.000 1.271 27 I CB -2.398 35.679 38.000 0.128 0.000 1.461 27 I HN 0.683 8.773 8.210 -0.201 0.000 0.530 28 L N 7.208 128.552 121.223 0.202 0.000 1.871 28 L HA -0.259 4.173 4.340 0.085 -0.041 0.229 28 L C 0.500 177.513 176.870 0.239 0.000 1.092 28 L CA 3.286 58.200 54.840 0.122 0.000 0.815 28 L CB -0.036 41.975 42.059 -0.080 0.000 0.891 28 L HN -0.243 8.054 8.230 0.112 0.000 0.428 29 G N -7.725 101.132 108.800 0.096 0.000 2.623 29 G HA2 0.312 3.802 3.960 -0.743 0.000 0.290 29 G HA3 0.312 4.266 3.960 -0.268 -0.155 0.290 29 G C -3.103 171.874 174.900 0.129 0.000 1.437 29 G CA -0.578 44.433 45.100 -0.148 0.000 0.798 29 G HN -0.761 7.501 8.290 -0.047 0.000 0.488 30 A N -1.466 121.407 122.820 0.088 0.000 2.281 30 A HA 0.776 5.521 4.320 0.572 -0.082 0.329 30 A C -1.703 176.045 177.584 0.273 0.000 1.122 30 A CA -1.829 50.421 52.037 0.356 0.000 0.850 30 A CB 2.796 22.014 19.000 0.362 0.000 1.207 30 A HN -0.256 7.704 8.150 -0.318 0.000 0.495 31 K N -3.513 117.034 120.400 0.244 0.000 2.578 31 K HA 0.397 4.732 4.320 0.025 0.000 0.287 31 K C -1.962 174.619 176.600 -0.032 0.000 1.010 31 K CA -1.081 55.225 56.287 0.032 0.000 0.889 31 K CB 2.918 35.352 32.500 -0.111 0.000 1.514 31 K HN 0.318 8.747 8.250 0.298 0.000 0.424 32 D N -3.419 116.937 120.400 -0.073 0.000 2.708 32 D HA -0.287 4.310 4.640 -0.071 0.000 0.236 32 D C -1.336 174.941 176.300 -0.037 0.000 1.146 32 D CA 1.381 55.337 54.000 -0.073 0.000 0.662 32 D CB -1.957 38.776 40.800 -0.112 0.000 1.059 32 D HN 0.321 8.644 8.370 -0.079 0.000 0.428 33 L N -2.313 118.900 121.223 -0.016 0.000 2.418 33 L HA 0.216 4.549 4.340 -0.011 0.000 0.265 33 L C -1.989 174.870 176.870 -0.017 0.000 1.143 33 L CA -1.875 52.961 54.840 -0.007 0.000 0.809 33 L CB -0.061 42.010 42.059 0.019 0.000 1.124 33 L HN -0.579 7.647 8.230 -0.013 -0.004 0.456 34 P HA 0.097 4.503 4.420 -0.024 0.000 0.280 34 P C -1.485 175.810 177.300 -0.009 0.000 1.300 34 P CA -0.244 62.842 63.100 -0.023 0.000 0.785 34 P CB -0.301 31.378 31.700 -0.036 0.000 0.874 35 S N 4.474 120.170 115.700 -0.006 0.000 2.713 35 S HA 0.114 4.590 4.470 0.010 0.000 0.296 35 S C -0.202 174.400 174.600 0.003 0.000 1.114 35 S CA -1.305 56.896 58.200 0.002 0.000 0.997 35 S CB 1.847 65.047 63.200 0.001 0.000 1.249 35 S HN 0.112 8.415 8.310 -0.012 0.000 0.534 36 R N -0.218 120.285 120.500 0.006 0.000 2.719 36 R HA 0.335 4.678 4.340 0.006 0.000 0.233 36 R C -0.596 175.705 176.300 0.003 0.000 1.257 36 R CA -0.821 55.283 56.100 0.007 0.000 1.109 36 R CB 0.074 30.381 30.300 0.012 0.000 1.447 36 R HN 0.210 8.485 8.270 0.009 0.000 0.537 37 E N -0.335 119.867 120.200 0.003 0.000 2.115 37 E HA -0.068 4.281 4.350 -0.002 0.000 0.213 37 E C 0.340 176.941 176.600 0.002 0.000 0.936 37 E CA 0.735 57.135 56.400 0.001 0.000 0.947 37 E CB 0.191 29.891 29.700 0.000 0.000 1.169 37 E HN 0.363 8.726 8.360 0.005 0.000 0.497 38 D N 0.789 121.191 120.400 0.003 0.000 3.133 38 D HA 0.117 4.759 4.640 0.003 0.000 0.288 38 D C -1.209 175.095 176.300 0.007 0.000 1.346 38 D CA -0.882 53.121 54.000 0.004 0.000 0.934 38 D CB -1.341 39.461 40.800 0.003 0.000 1.042 38 D HN 0.020 8.392 8.370 0.004 0.000 0.506 39 G N -1.096 107.709 108.800 0.009 0.000 3.382 39 G HA2 0.031 3.998 3.960 0.012 0.000 0.183 39 G HA3 0.031 3.999 3.960 0.014 0.000 0.183 39 G C -1.446 173.462 174.900 0.013 0.000 1.246 39 G CA 0.085 45.192 45.100 0.012 0.000 0.828 39 G HN -0.707 7.532 8.290 0.008 0.056 0.728 40 R N -1.642 118.869 120.500 0.017 0.000 2.799 40 R HA 0.523 4.872 4.340 0.017 0.000 0.270 40 R C -2.304 174.010 176.300 0.024 0.000 1.010 40 R CA -2.762 53.350 56.100 0.020 0.000 0.916 40 R CB 1.097 31.412 30.300 0.023 0.000 1.228 40 R HN -0.034 8.247 8.270 0.019 0.000 0.469 41 P HA 0.181 4.617 4.420 0.027 0.000 0.318 41 P C -0.992 176.334 177.300 0.045 0.000 1.309 41 P CA -0.433 62.686 63.100 0.031 0.000 0.736 41 P CB 0.906 32.622 31.700 0.027 0.000 1.440 42 R N -5.369 115.165 120.500 0.056 0.000 2.947 42 R HA 0.063 4.450 4.340 0.077 0.000 0.253 42 R C -1.880 174.481 176.300 0.103 0.000 1.208 42 R CA -1.463 54.685 56.100 0.080 0.000 1.012 42 R CB 1.902 32.253 30.300 0.085 0.000 1.267 42 R HN -0.240 8.061 8.270 0.052 0.000 0.473 43 N N 0.428 119.213 118.700 0.142 0.000 2.707 43 N HA 0.742 5.657 4.740 0.158 -0.080 0.235 43 N C -2.356 173.318 175.510 0.273 0.000 1.028 43 N CA -2.721 50.441 53.050 0.186 0.000 0.906 43 N CB 0.222 38.819 38.487 0.183 0.000 1.131 43 N HN -0.130 8.590 8.380 0.149 -0.250 0.509 44 P HA 0.579 5.329 4.420 0.234 -0.190 0.275 44 P C -1.744 175.865 177.300 0.515 0.000 1.228 44 P CA -0.774 62.508 63.100 0.303 0.000 0.786 44 P CB 0.915 32.767 31.700 0.253 0.000 0.927 45 Y N -2.841 117.689 120.300 0.383 0.000 2.424 45 Y HA 0.207 5.015 4.550 0.431 0.000 0.323 45 Y C -3.001 172.976 175.900 0.127 0.000 1.174 45 Y CA -1.412 56.863 58.100 0.293 0.000 1.060 45 Y CB 1.663 40.248 38.460 0.207 0.000 1.314 45 Y HN -0.064 8.247 8.280 0.051 0.000 0.439 46 V N 1.928 121.763 119.914 -0.133 0.000 3.036 46 V HA 0.333 4.547 4.120 -0.087 -0.146 0.308 46 V C -0.377 175.778 176.094 0.101 0.000 1.070 46 V CA -1.181 61.005 62.300 -0.191 0.000 1.056 46 V CB 1.440 32.890 31.823 -0.621 0.000 1.084 46 V HN -0.067 7.792 8.190 -0.551 0.000 0.471 47 K N 2.263 122.746 120.400 0.139 0.000 2.687 47 K HA 0.269 4.566 4.320 -0.039 0.000 0.249 47 K C -1.687 174.927 176.600 0.023 0.000 0.994 47 K CA -0.615 55.734 56.287 0.104 0.000 0.913 47 K CB 2.535 35.209 32.500 0.289 0.000 1.202 47 K HN -0.303 8.025 8.250 0.130 0.000 0.460 48 I N 5.783 126.267 120.570 -0.143 0.000 2.577 48 I HA 0.041 4.358 4.170 0.038 -0.124 0.300 48 I C -1.272 174.743 176.117 -0.171 0.000 0.990 48 I CA -0.464 60.791 61.300 -0.076 0.000 1.283 48 I CB 1.818 39.786 38.000 -0.053 0.000 1.411 48 I HN 0.641 8.703 8.210 -0.246 0.000 0.515 49 Y N 3.449 123.774 120.300 0.041 0.000 2.325 49 Y HA 0.055 4.637 4.550 0.054 0.000 0.336 49 Y C -1.727 174.148 175.900 -0.041 0.000 1.130 49 Y CA -0.839 57.275 58.100 0.023 0.000 1.264 49 Y CB 2.014 40.486 38.460 0.019 0.000 1.128 49 Y HN -0.282 8.088 8.280 0.150 0.000 0.469 50 F N 6.161 126.037 119.950 -0.123 0.000 2.512 50 F HA -0.112 4.212 4.527 -0.339 0.000 0.350 50 F C -1.488 174.215 175.800 -0.162 0.000 1.212 50 F CA 0.137 57.924 58.000 -0.355 0.000 1.099 50 F CB -0.158 38.288 39.000 -0.924 0.000 1.238 50 F HN -0.451 7.946 8.300 0.162 0.000 0.600 51 L N 7.697 128.667 121.223 -0.421 0.000 2.464 51 L HA 0.167 4.385 4.340 -0.203 0.000 0.264 51 L C -0.787 175.783 176.870 -0.500 0.000 1.199 51 L CA -2.831 51.802 54.840 -0.346 0.000 0.818 51 L CB -1.187 40.713 42.059 -0.264 0.000 1.102 51 L HN -0.108 7.881 8.230 -0.402 0.000 0.473 52 P HA -0.022 4.288 4.420 -0.183 0.000 0.302 52 P C -1.194 176.042 177.300 -0.106 0.000 1.301 52 P CA -0.550 62.448 63.100 -0.169 0.000 0.745 52 P CB 0.724 32.350 31.700 -0.124 0.000 1.331 53 D N -2.998 117.347 120.400 -0.093 0.000 9.880 53 D HA -0.290 4.307 4.640 -0.072 0.000 0.292 53 D C -1.253 174.976 176.300 -0.118 0.000 2.792 53 D CA 0.911 54.872 54.000 -0.065 0.000 2.581 53 D CB 0.712 41.517 40.800 0.008 0.000 1.070 53 D HN 0.114 8.421 8.370 -0.105 0.000 0.795 54 R N 3.322 123.701 120.500 -0.202 0.000 2.734 54 R HA 0.193 4.137 4.340 -0.661 0.000 0.268 54 R C -1.392 174.712 176.300 -0.327 0.000 1.785 54 R CA 0.243 56.034 56.100 -0.515 0.000 1.461 54 R CB 1.759 31.679 30.300 -0.633 0.000 1.308 54 R HN 0.392 8.571 8.270 -0.151 0.000 0.586 55 S N 1.171 116.859 115.700 -0.019 0.000 3.897 55 S HA 0.166 4.667 4.470 0.051 0.000 0.214 55 S C -1.452 173.278 174.600 0.217 0.000 1.102 55 S CA 0.379 58.630 58.200 0.086 0.000 1.116 55 S CB 1.885 65.095 63.200 0.018 0.000 1.288 55 S HN 0.479 8.893 8.310 0.173 0.000 0.458 56 D N -2.516 118.008 120.400 0.207 0.000 3.235 56 D HA 0.004 4.737 4.640 0.156 0.000 0.360 56 D C -1.020 175.356 176.300 0.127 0.000 1.465 56 D CA 0.224 54.311 54.000 0.146 0.000 0.874 56 D CB 0.372 41.214 40.800 0.069 0.000 1.465 56 D HN -0.526 7.951 8.370 0.178 0.000 0.533 57 K N -2.243 118.204 120.400 0.078 0.000 11.027 57 K HA -0.407 3.943 4.320 0.049 0.000 0.521 57 K C -0.677 175.988 176.600 0.109 0.000 0.426 57 K CA 2.707 59.041 56.287 0.078 0.000 1.905 57 K CB -1.064 31.486 32.500 0.083 0.000 0.779 57 K HN 0.379 8.657 8.250 0.048 0.000 1.231 58 N N 1.423 120.237 118.700 0.189 0.000 2.466 58 N HA -0.007 4.920 4.740 0.312 0.000 0.251 58 N C -0.638 175.110 175.510 0.397 0.000 1.164 58 N CA 0.165 53.420 53.050 0.341 0.000 0.888 58 N CB 0.143 38.850 38.487 0.368 0.000 1.177 58 N HN -0.189 8.285 8.380 0.188 0.018 0.498 59 K N 0.702 121.209 120.400 0.179 0.000 2.274 59 K HA 0.057 4.406 4.320 0.048 0.000 0.262 59 K C -1.016 175.477 176.600 -0.178 0.000 0.961 59 K CA -0.675 55.603 56.287 -0.016 0.000 0.833 59 K CB 1.870 34.288 32.500 -0.138 0.000 1.102 59 K HN -0.603 7.613 8.250 0.106 0.098 0.436 60 R N 3.521 123.844 120.500 -0.295 0.000 2.494 60 R HA 0.268 4.296 4.340 -0.519 0.000 0.305 60 R C -1.699 174.204 176.300 -0.663 0.000 0.959 60 R CA -1.756 53.964 56.100 -0.632 0.000 0.864 60 R CB 2.944 32.575 30.300 -1.115 0.000 1.159 60 R HN -0.072 8.068 8.270 -0.217 0.000 0.446 61 R N 1.847 122.025 120.500 -0.537 0.000 2.771 61 R HA 0.220 4.379 4.340 -0.303 0.000 0.274 61 R C -1.049 175.202 176.300 -0.080 0.000 0.987 61 R CA -1.418 54.505 56.100 -0.295 0.000 0.908 61 R CB 4.071 34.242 30.300 -0.216 0.000 1.213 61 R HN 0.357 8.352 8.270 -0.457 0.000 0.468 62 T N 0.883 115.419 114.554 -0.030 0.000 2.927 62 T HA 0.251 4.751 4.350 0.249 0.000 0.281 62 T C -0.989 173.763 174.700 0.086 0.000 0.998 62 T CA -1.391 60.742 62.100 0.054 0.000 1.019 62 T CB 1.378 70.051 68.868 -0.325 0.000 1.061 62 T HN -0.045 8.122 8.240 -0.122 0.000 0.518 63 K N -0.690 119.846 120.400 0.226 0.000 2.436 63 K HA -0.140 4.259 4.320 0.132 0.000 0.275 63 K C -0.650 176.140 176.600 0.317 0.000 0.999 63 K CA -0.006 56.417 56.287 0.227 0.000 0.980 63 K CB -0.043 32.589 32.500 0.219 0.000 0.919 63 K HN 0.029 8.454 8.250 0.291 0.000 0.484 64 T N 3.633 118.311 114.554 0.206 0.000 2.727 64 T HA -0.092 4.486 4.350 0.379 0.000 0.295 64 T C -0.114 174.734 174.700 0.246 0.000 0.915 64 T CA 0.119 62.366 62.100 0.246 0.000 1.066 64 T CB 0.031 68.958 68.868 0.099 0.000 0.891 64 T HN -0.037 8.275 8.240 0.120 0.000 0.516 65 V N 7.486 127.593 119.914 0.322 0.000 2.686 65 V HA -0.043 4.164 4.120 0.144 0.000 0.295 65 V C -1.005 175.181 176.094 0.153 0.000 1.055 65 V CA -0.866 61.550 62.300 0.193 0.000 1.050 65 V CB 0.620 32.520 31.823 0.130 0.000 0.984 65 V HN -0.018 8.458 8.190 0.476 0.000 0.482 66 K N 4.786 125.244 120.400 0.097 0.000 2.182 66 K HA 0.114 4.707 4.320 0.100 -0.213 0.262 66 K C -0.632 176.002 176.600 0.058 0.000 0.957 66 K CA -1.564 54.771 56.287 0.081 0.000 0.842 66 K CB 1.245 33.784 32.500 0.065 0.000 1.099 66 K HN -0.082 8.213 8.250 0.075 0.000 0.438 67 K N 3.295 123.730 120.400 0.059 0.000 5.502 67 K HA -0.510 3.930 4.320 0.045 -0.093 0.379 67 K C -1.119 175.497 176.600 0.027 0.000 0.908 67 K CA 1.204 57.516 56.287 0.041 0.000 1.130 67 K CB -1.765 30.754 32.500 0.031 0.000 1.893 67 K HN 0.563 9.143 8.250 0.071 -0.288 0.379 68 T N 2.241 116.812 114.554 0.028 0.000 4.391 68 T HA 0.051 4.399 4.350 -0.004 0.000 0.384 68 T C -0.744 173.961 174.700 0.008 0.000 1.000 68 T CA -0.047 62.055 62.100 0.004 0.000 1.038 68 T CB 0.682 69.540 68.868 -0.016 0.000 1.175 68 T HN -0.109 8.156 8.240 0.042 0.000 0.466 69 L N 3.886 125.109 121.223 -0.000 0.000 2.395 69 L HA -0.019 4.333 4.340 0.020 0.000 0.218 69 L C -0.665 176.201 176.870 -0.007 0.000 1.130 69 L CA 1.027 55.869 54.840 0.004 0.000 0.826 69 L CB 0.046 42.103 42.059 -0.003 0.000 0.941 69 L HN 0.315 8.542 8.230 -0.006 0.000 0.451 70 E N -3.066 117.113 120.200 -0.034 0.000 2.593 70 E HA 0.530 5.030 4.350 -0.029 -0.168 0.232 70 E C -2.277 174.233 176.600 -0.150 0.000 1.026 70 E CA -2.888 53.478 56.400 -0.057 0.000 0.772 70 E CB 1.731 31.409 29.700 -0.037 0.000 1.310 70 E HN -0.524 7.777 8.360 -0.038 0.036 0.413 71 P HA 0.088 4.260 4.420 -0.415 0.000 0.274 71 P C -2.062 174.761 177.300 -0.795 0.000 1.237 71 P CA -0.673 62.076 63.100 -0.585 0.000 0.793 71 P CB 1.249 32.491 31.700 -0.764 0.000 0.977 72 K N -0.302 119.613 120.400 -0.809 0.000 2.764 72 K HA 0.219 4.351 4.320 -0.520 -0.124 0.239 72 K C 0.157 176.524 176.600 -0.390 0.000 1.048 72 K CA -0.105 55.869 56.287 -0.521 0.000 1.057 72 K CB 1.505 33.865 32.500 -0.233 0.000 1.251 72 K HN 0.047 7.857 8.250 -0.732 0.000 0.524 73 W N 2.978 124.297 121.300 0.032 0.000 2.525 73 W HA -0.095 4.582 4.660 0.028 0.000 0.288 73 W C -0.013 176.485 176.519 -0.035 0.000 1.200 73 W CA 1.057 58.414 57.345 0.019 0.000 1.349 73 W CB 0.484 29.980 29.460 0.059 0.000 1.102 73 W HN 0.876 8.908 8.180 -0.246 0.000 0.558 74 N N -2.787 116.031 118.700 0.197 0.000 2.693 74 N HA -0.400 4.400 4.740 0.057 -0.027 0.250 74 N C -0.545 174.956 175.510 -0.016 0.000 1.033 74 N CA 1.664 54.748 53.050 0.057 0.000 0.747 74 N CB -0.563 37.928 38.487 0.007 0.000 0.964 74 N HN 0.164 8.567 8.380 0.275 0.142 0.540 75 Q N -2.769 116.997 119.800 -0.057 0.000 2.247 75 Q HA 0.067 4.312 4.340 -0.158 0.000 0.184 75 Q C -0.651 175.062 176.000 -0.479 0.000 1.067 75 Q CA 0.334 55.975 55.803 -0.269 0.000 1.115 75 Q CB 1.611 30.136 28.738 -0.354 0.000 1.147 75 Q HN -0.595 7.691 8.270 0.047 0.012 0.599 76 T N -1.097 113.069 114.554 -0.647 0.000 2.893 76 T HA 0.345 4.438 4.350 -0.429 0.000 0.293 76 T C -1.001 173.334 174.700 -0.608 0.000 1.027 76 T CA -0.925 60.871 62.100 -0.506 0.000 0.988 76 T CB 1.599 70.346 68.868 -0.202 0.000 1.043 76 T HN 0.042 7.926 8.240 -0.593 0.000 0.461 77 F N 4.556 124.498 119.950 -0.015 0.000 2.617 77 F HA 0.234 4.667 4.527 -0.158 0.000 0.325 77 F C -1.677 174.059 175.800 -0.106 0.000 1.179 77 F CA -1.214 56.722 58.000 -0.106 0.000 0.965 77 F CB 3.543 42.493 39.000 -0.082 0.000 1.232 77 F HN 0.365 8.638 8.300 -0.046 0.000 0.461 78 I N 2.418 122.982 120.570 -0.009 0.000 2.377 78 I HA 0.307 4.737 4.170 0.100 -0.200 0.293 78 I C -1.225 174.766 176.117 -0.210 0.000 0.987 78 I CA -0.925 60.365 61.300 -0.017 0.000 1.185 78 I CB 2.207 40.221 38.000 0.022 0.000 1.341 78 I HN 0.221 8.409 8.210 -0.037 0.000 0.455 79 Y N 7.912 128.191 120.300 -0.035 0.000 2.338 79 Y HA 0.282 4.712 4.550 -0.200 0.000 0.328 79 Y C -1.739 174.069 175.900 -0.154 0.000 0.965 79 Y CA -1.192 56.776 58.100 -0.221 0.000 1.208 79 Y CB 1.969 40.109 38.460 -0.534 0.000 1.132 79 Y HN 0.970 9.296 8.280 0.178 0.062 0.469 80 S N 4.561 120.291 115.700 0.051 0.000 2.607 80 S HA 0.492 5.128 4.470 0.117 -0.096 0.273 80 S C -2.180 172.466 174.600 0.078 0.000 1.148 80 S CA -3.074 55.179 58.200 0.089 0.000 0.833 80 S CB 1.550 64.813 63.200 0.105 0.000 1.130 80 S HN 0.324 8.649 8.310 0.025 0.000 0.470 81 P HA 0.299 4.987 4.420 0.208 -0.143 0.279 81 P C -1.836 175.563 177.300 0.165 0.000 1.239 81 P CA -0.388 62.825 63.100 0.189 0.000 0.789 81 P CB 0.813 32.671 31.700 0.263 0.000 0.933 82 V N 2.523 122.616 119.914 0.299 0.000 2.525 82 V HA 0.194 4.417 4.120 0.172 0.000 0.299 82 V C -2.036 174.365 176.094 0.511 0.000 1.034 82 V CA -1.023 61.479 62.300 0.338 0.000 0.863 82 V CB 2.701 34.772 31.823 0.414 0.000 0.999 82 V HN 1.035 9.310 8.190 0.369 0.136 0.423 83 H N 4.106 123.233 119.070 0.094 0.000 2.544 83 H HA 0.266 4.738 4.556 -0.140 0.000 0.342 83 H C 0.442 175.562 175.328 -0.346 0.000 1.185 83 H CA -1.705 54.276 56.048 -0.113 0.000 1.264 83 H CB 2.977 32.600 29.762 -0.231 0.000 1.607 83 H HN -0.082 8.180 8.280 -0.029 0.000 0.550 84 R N 2.007 122.332 120.500 -0.291 0.000 2.092 84 R HA -0.316 2.607 4.340 -2.360 0.000 0.231 84 R C 0.867 176.820 176.300 -0.579 0.000 1.119 84 R CA 2.528 58.045 56.100 -0.971 0.000 0.970 84 R CB -0.434 29.587 30.300 -0.465 0.000 0.864 84 R HN 0.688 8.951 8.270 -0.013 0.000 0.440 85 R N -3.430 116.931 120.500 -0.232 0.000 2.193 85 R HA -0.119 4.153 4.340 -0.115 0.000 0.213 85 R C 2.016 178.281 176.300 -0.058 0.000 1.055 85 R CA 2.327 58.362 56.100 -0.108 0.000 0.995 85 R CB -1.430 28.843 30.300 -0.044 0.000 0.893 85 R HN 0.250 8.434 8.270 -0.144 0.000 0.459 86 E N 0.400 120.567 120.200 -0.055 0.000 2.152 86 E HA -0.174 4.165 4.350 -0.019 0.000 0.192 86 E C 1.666 178.336 176.600 0.117 0.000 0.983 86 E CA 2.726 59.130 56.400 0.007 0.000 0.818 86 E CB -0.683 29.006 29.700 -0.018 0.000 0.758 86 E HN -0.121 8.024 8.360 -0.090 0.161 0.467 87 F N -1.510 118.366 119.950 -0.123 0.000 2.176 87 F HA -0.294 4.255 4.527 -0.130 -0.101 0.301 87 F C 2.149 177.865 175.800 -0.140 0.000 1.071 87 F CA 1.854 59.763 58.000 -0.151 0.000 1.289 87 F CB -0.833 38.036 39.000 -0.218 0.000 1.028 87 F HN -0.658 7.567 8.300 0.053 0.107 0.494 88 R N -1.794 118.754 120.500 0.080 0.000 2.081 88 R HA -0.373 3.965 4.340 -0.003 0.000 0.235 88 R C 0.772 177.048 176.300 -0.041 0.000 1.131 88 R CA 2.917 59.017 56.100 0.002 0.000 0.960 88 R CB 0.005 30.300 30.300 -0.009 0.000 0.856 88 R HN -0.765 7.533 8.270 0.073 0.016 0.436 89 E N -4.719 115.455 120.200 -0.044 0.000 2.463 89 E HA 0.050 4.348 4.350 -0.086 0.000 0.193 89 E C -0.548 175.966 176.600 -0.143 0.000 1.041 89 E CA -0.143 56.208 56.400 -0.082 0.000 0.879 89 E CB 0.403 30.064 29.700 -0.064 0.000 0.997 89 E HN -0.121 8.125 8.360 -0.020 0.101 0.478 90 R N -1.716 118.691 120.500 -0.154 0.000 2.451 90 R HA 0.300 4.364 4.340 -0.460 0.000 0.307 90 R C -1.939 174.139 176.300 -0.370 0.000 0.965 90 R CA -0.900 54.995 56.100 -0.341 0.000 0.865 90 R CB 2.098 32.262 30.300 -0.226 0.000 1.174 90 R HN -0.162 7.915 8.270 -0.078 0.146 0.455 91 M N 2.234 121.559 119.600 -0.459 0.000 2.530 91 M HA 0.167 4.449 4.480 -0.331 0.000 0.307 91 M C -2.669 173.410 176.300 -0.368 0.000 1.161 91 M CA -0.506 54.583 55.300 -0.352 0.000 0.903 91 M CB 3.908 36.363 32.600 -0.241 0.000 1.711 91 M HN 0.304 8.278 8.290 -0.527 0.000 0.451 92 L N 2.156 123.227 121.223 -0.254 0.000 2.379 92 L HA 0.215 4.460 4.340 -0.158 0.000 0.269 92 L C -1.296 175.511 176.870 -0.105 0.000 1.084 92 L CA -0.650 54.098 54.840 -0.153 0.000 0.802 92 L CB 2.067 44.072 42.059 -0.091 0.000 1.175 92 L HN 0.455 8.537 8.230 -0.246 0.000 0.448 93 E N 2.607 122.793 120.200 -0.024 0.000 2.502 93 E HA 0.282 4.622 4.350 -0.016 0.000 0.261 93 E C -1.528 175.134 176.600 0.104 0.000 0.974 93 E CA -0.923 55.494 56.400 0.028 0.000 0.795 93 E CB 1.947 31.674 29.700 0.046 0.000 1.385 93 E HN -0.127 8.243 8.360 0.017 0.000 0.400 94 I N 6.885 127.488 120.570 0.056 0.000 2.437 94 I HA 0.394 4.833 4.170 0.121 -0.197 0.298 94 I C -0.873 175.302 176.117 0.098 0.000 0.984 94 I CA -1.680 59.667 61.300 0.079 0.000 1.214 94 I CB 2.315 40.328 38.000 0.021 0.000 1.365 94 I HN 1.014 9.223 8.210 -0.001 0.000 0.469 95 T N 3.758 118.406 114.554 0.156 0.000 2.993 95 T HA 0.246 4.603 4.350 -0.117 -0.077 0.312 95 T C -1.948 172.649 174.700 -0.170 0.000 1.115 95 T CA -1.110 61.001 62.100 0.019 0.000 1.027 95 T CB 2.526 71.574 68.868 0.300 0.000 1.116 95 T HN 0.134 8.501 8.240 0.211 0.000 0.464 96 L N 4.790 125.691 121.223 -0.537 0.000 2.282 96 L HA 0.420 4.754 4.340 -0.251 -0.145 0.288 96 L C -1.888 174.519 176.870 -0.770 0.000 1.033 96 L CA -0.801 53.765 54.840 -0.457 0.000 0.807 96 L CB 2.705 44.629 42.059 -0.226 0.000 1.209 96 L HN -0.133 7.744 8.230 -0.588 0.000 0.423 97 W N 4.975 125.936 121.300 -0.565 0.000 3.205 97 W HA 0.353 4.982 4.660 -0.206 -0.093 0.336 97 W C -2.152 174.128 176.519 -0.398 0.000 1.171 97 W CA -1.758 55.314 57.345 -0.454 0.000 1.035 97 W CB 2.548 31.794 29.460 -0.357 0.000 1.500 97 W HN 0.349 8.210 8.180 -0.531 0.000 0.602 98 D N -1.376 119.146 120.400 0.202 0.000 2.757 98 D HA 0.208 5.168 4.640 0.256 -0.166 0.249 98 D C -0.562 175.964 176.300 0.377 0.000 1.168 98 D CA -1.604 52.551 54.000 0.258 0.000 0.870 98 D CB 2.080 42.980 40.800 0.167 0.000 1.411 98 D HN -0.028 8.545 8.370 0.339 0.000 0.525 99 Q N 6.890 126.942 119.800 0.421 0.000 2.780 99 Q HA -0.096 4.423 4.340 0.299 0.000 0.234 99 Q C -0.618 175.489 176.000 0.179 0.000 1.355 99 Q CA -0.271 55.703 55.803 0.285 0.000 0.919 99 Q CB -0.785 28.073 28.738 0.200 0.000 1.645 99 Q HN 0.477 8.925 8.270 0.461 0.099 0.568 100 A N 5.388 128.308 122.820 0.167 0.000 1.822 100 A HA -0.161 4.226 4.320 0.112 0.000 0.214 100 A C 0.476 178.113 177.584 0.088 0.000 1.245 100 A CA 1.928 54.036 52.037 0.119 0.000 0.608 100 A CB 0.159 19.229 19.000 0.117 0.000 0.896 100 A HN 0.150 8.393 8.150 0.197 0.026 0.457 101 R N -1.429 119.118 120.500 0.078 0.000 2.980 101 R HA -0.018 4.352 4.340 0.050 0.000 0.285 101 R C -0.416 175.911 176.300 0.045 0.000 1.072 101 R CA -0.161 55.972 56.100 0.054 0.000 1.203 101 R CB 0.342 30.669 30.300 0.046 0.000 1.163 101 R HN -0.315 8.008 8.270 0.088 0.000 0.545 102 V N -0.998 118.934 119.914 0.030 0.000 2.769 102 V HA 0.087 4.219 4.120 0.020 0.000 0.312 102 V C -0.699 175.399 176.094 0.008 0.000 1.061 102 V CA -1.156 61.156 62.300 0.020 0.000 0.931 102 V CB 1.700 33.535 31.823 0.020 0.000 1.010 102 V HN -0.016 8.191 8.190 0.027 0.000 0.433 103 R N 3.209 123.708 120.500 -0.002 0.000 3.322 103 R HA -0.238 4.091 4.340 -0.019 0.000 0.253 103 R C -1.121 175.172 176.300 -0.011 0.000 0.987 103 R CA 1.169 57.262 56.100 -0.010 0.000 0.666 103 R CB -1.378 28.919 30.300 -0.005 0.000 1.072 103 R HN 0.360 8.627 8.270 -0.005 0.000 0.447 104 E N -2.130 118.062 120.200 -0.015 0.000 2.425 104 E HA 0.110 4.450 4.350 -0.018 0.000 0.272 104 E C -1.635 174.950 176.600 -0.024 0.000 1.061 104 E CA -1.029 55.363 56.400 -0.013 0.000 0.877 104 E CB 2.166 31.868 29.700 0.003 0.000 1.590 104 E HN -0.475 7.880 8.360 -0.018 -0.006 0.462 105 E N -0.258 119.930 120.200 -0.020 0.000 2.869 105 E HA 0.157 4.477 4.350 -0.050 0.000 0.207 105 E C -0.729 175.873 176.600 0.004 0.000 0.986 105 E CA -0.136 56.244 56.400 -0.033 0.000 1.131 105 E CB 0.602 30.268 29.700 -0.057 0.000 1.098 105 E HN 0.230 8.583 8.360 -0.012 0.000 0.459 106 E N 0.201 120.422 120.200 0.036 0.000 1.852 106 E HA -0.028 4.359 4.350 0.061 0.000 0.276 106 E C -1.145 175.530 176.600 0.125 0.000 1.163 106 E CA -0.272 56.170 56.400 0.069 0.000 1.117 106 E CB -0.774 28.964 29.700 0.063 0.000 1.124 106 E HN 0.087 8.406 8.360 0.031 0.060 0.458 107 S N 2.615 118.407 115.700 0.154 0.000 2.585 107 S HA 0.299 5.096 4.470 0.300 -0.146 0.277 107 S C 0.402 175.202 174.600 0.333 0.000 1.241 107 S CA -0.537 57.834 58.200 0.285 0.000 1.041 107 S CB 1.641 65.024 63.200 0.306 0.000 0.987 107 S HN -0.278 8.068 8.310 0.104 0.027 0.512 108 E N 1.652 122.068 120.200 0.361 0.000 2.476 108 E HA -0.023 4.488 4.350 0.268 0.000 0.199 108 E C -0.960 175.878 176.600 0.398 0.000 1.021 108 E CA -0.535 56.045 56.400 0.300 0.000 0.907 108 E CB 0.514 30.326 29.700 0.187 0.000 0.974 108 E HN 0.483 9.060 8.360 0.363 0.000 0.489 109 F N -1.115 119.038 119.950 0.339 0.000 2.071 109 F HA -0.350 4.107 4.527 -0.116 0.000 0.401 109 F C -1.861 173.848 175.800 -0.151 0.000 1.162 109 F CA 0.118 58.135 58.000 0.029 0.000 1.315 109 F CB -1.114 37.890 39.000 0.006 0.000 2.060 109 F HN -0.520 8.188 8.300 0.749 0.041 0.735 110 L N 3.544 124.347 121.223 -0.700 0.000 2.307 110 L HA 0.089 4.194 4.340 -0.391 0.000 0.211 110 L C -0.127 176.191 176.870 -0.920 0.000 1.099 110 L CA 0.499 54.984 54.840 -0.593 0.000 0.816 110 L CB 0.735 42.597 42.059 -0.329 0.000 0.952 110 L HN 0.555 8.243 8.230 -0.701 0.122 0.455 111 G N -6.040 101.810 108.800 -1.583 0.000 2.315 111 G HA2 0.045 3.217 3.960 -1.509 0.000 0.294 111 G HA3 0.045 3.597 3.960 -0.679 0.000 0.294 111 G C -3.206 171.167 174.900 -0.878 0.000 1.300 111 G CA 0.319 44.635 45.100 -1.307 0.000 0.843 111 G HN -0.542 6.616 8.290 -1.885 0.000 0.527 112 E N -1.202 118.859 120.200 -0.230 0.000 2.292 112 E HA 0.358 4.676 4.350 -0.054 0.000 0.272 112 E C -1.929 174.670 176.600 -0.002 0.000 0.881 112 E CA -1.489 54.921 56.400 0.015 0.000 0.754 112 E CB 3.686 33.526 29.700 0.234 0.000 1.201 112 E HN 0.134 8.385 8.360 -0.160 0.012 0.425 113 I N 4.218 124.786 120.570 -0.004 0.000 2.411 113 I HA 0.271 4.439 4.170 -0.003 0.000 0.284 113 I C -2.128 173.959 176.117 -0.050 0.000 1.012 113 I CA -1.016 60.273 61.300 -0.018 0.000 1.119 113 I CB 2.048 40.043 38.000 -0.008 0.000 1.261 113 I HN 1.189 9.269 8.210 0.005 0.132 0.448 114 L N 6.760 127.948 121.223 -0.059 0.000 2.295 114 L HA 0.341 4.634 4.340 -0.079 0.000 0.285 114 L C -0.859 175.924 176.870 -0.145 0.000 1.035 114 L CA -0.725 54.065 54.840 -0.083 0.000 0.806 114 L CB 1.350 43.378 42.059 -0.052 0.000 1.214 114 L HN 0.385 8.593 8.230 -0.038 0.000 0.426 115 I N 3.362 123.823 120.570 -0.182 0.000 2.512 115 I HA 0.164 4.210 4.170 -0.207 0.000 0.287 115 I C -2.099 173.894 176.117 -0.208 0.000 1.069 115 I CA -0.462 60.700 61.300 -0.230 0.000 1.056 115 I CB 3.740 41.529 38.000 -0.352 0.000 1.229 115 I HN 0.494 8.607 8.210 -0.161 0.000 0.429 116 E N 6.487 126.576 120.200 -0.185 0.000 2.130 116 E HA 0.215 4.440 4.350 -0.207 0.000 0.284 116 E C 0.335 176.785 176.600 -0.249 0.000 1.018 116 E CA -0.774 55.511 56.400 -0.190 0.000 0.817 116 E CB 0.737 30.358 29.700 -0.131 0.000 1.078 116 E HN 0.553 8.819 8.360 -0.158 0.000 0.396 117 L N 5.305 126.302 121.223 -0.376 0.000 2.137 117 L HA -0.384 3.491 4.340 -0.775 0.000 0.213 117 L C 2.243 178.887 176.870 -0.376 0.000 1.085 117 L CA 3.138 57.537 54.840 -0.735 0.000 0.760 117 L CB -0.498 40.825 42.059 -1.226 0.000 0.893 117 L HN 0.867 8.883 8.230 -0.356 0.000 0.434 118 E N -1.432 118.697 120.200 -0.118 0.000 2.038 118 E HA -0.317 4.118 4.350 0.142 0.000 0.195 118 E C 0.746 177.348 176.600 0.002 0.000 1.000 118 E CA 2.927 59.339 56.400 0.020 0.000 0.803 118 E CB 0.115 29.808 29.700 -0.012 0.000 0.750 118 E HN -0.055 8.198 8.360 -0.144 0.021 0.448 119 T N -6.215 108.309 114.554 -0.050 0.000 3.248 119 T HA 0.106 4.450 4.350 -0.010 0.000 0.271 119 T C -1.221 173.443 174.700 -0.059 0.000 1.005 119 T CA -1.898 60.180 62.100 -0.036 0.000 0.902 119 T CB -0.073 68.776 68.868 -0.032 0.000 1.102 119 T HN -0.498 7.614 8.240 -0.084 0.077 0.548 120 A N 3.232 125.989 122.820 -0.107 0.000 2.396 120 A HA 0.045 4.295 4.320 -0.117 0.000 0.279 120 A C -0.478 177.082 177.584 -0.040 0.000 1.165 120 A CA -0.198 51.762 52.037 -0.127 0.000 0.824 120 A CB 0.378 19.218 19.000 -0.267 0.000 1.100 120 A HN -0.598 7.262 8.150 -0.137 0.207 0.516 121 L N 2.503 123.719 121.223 -0.012 0.000 2.505 121 L HA 0.039 4.407 4.340 0.046 0.000 0.279 121 L C -1.279 175.652 176.870 0.101 0.000 1.211 121 L CA -0.697 54.163 54.840 0.032 0.000 1.059 121 L CB -2.162 39.882 42.059 -0.025 0.000 1.340 121 L HN 0.341 8.554 8.230 -0.028 0.000 0.447 122 L N 5.086 126.384 121.223 0.125 0.000 2.257 122 L HA 0.051 4.534 4.340 0.239 0.000 0.290 122 L C 0.010 177.043 176.870 0.270 0.000 1.044 122 L CA 0.178 55.139 54.840 0.203 0.000 0.810 122 L CB 0.475 42.635 42.059 0.167 0.000 1.193 122 L HN -0.277 8.014 8.230 0.102 0.000 0.425 123 D N 5.062 125.685 120.400 0.372 0.000 2.704 123 D HA 0.048 4.964 4.640 0.460 0.000 0.291 123 D C -0.667 175.875 176.300 0.405 0.000 1.610 123 D CA 0.066 54.304 54.000 0.398 0.000 0.807 123 D CB 0.820 41.778 40.800 0.264 0.000 1.233 123 D HN 0.359 8.953 8.370 0.373 0.000 0.445 124 D N -1.288 119.427 120.400 0.524 0.000 2.686 124 D HA -0.440 4.479 4.640 0.292 -0.103 0.235 124 D C -1.547 174.821 176.300 0.113 0.000 1.160 124 D CA 1.890 56.030 54.000 0.234 0.000 0.645 124 D CB -0.938 39.748 40.800 -0.190 0.000 1.039 124 D HN -0.348 8.440 8.370 0.697 0.000 0.423 125 E N -4.443 115.857 120.200 0.166 0.000 2.343 125 E HA 0.386 4.764 4.350 0.048 0.000 0.270 125 E C -2.584 174.067 176.600 0.086 0.000 0.895 125 E CA -2.837 53.624 56.400 0.102 0.000 0.767 125 E CB 1.839 31.608 29.700 0.115 0.000 1.248 125 E HN -0.336 8.172 8.360 0.238 -0.005 0.440 126 P HA 0.178 4.544 4.420 -0.091 0.000 0.276 126 P C -1.653 175.521 177.300 -0.210 0.000 1.253 126 P CA -0.167 62.862 63.100 -0.118 0.000 0.766 126 P CB 0.200 31.804 31.700 -0.160 0.000 0.845 127 H N 4.479 123.355 119.070 -0.324 0.000 2.600 127 H HA 0.275 4.657 4.556 -0.290 0.000 0.357 127 H C -1.310 173.533 175.328 -0.809 0.000 1.106 127 H CA -0.739 55.006 56.048 -0.504 0.000 1.193 127 H CB 4.226 33.661 29.762 -0.543 0.000 1.594 127 H HN -0.349 7.849 8.280 -0.136 0.000 0.526 128 W N 4.087 125.168 121.300 -0.365 0.000 2.308 128 W HA 0.278 5.062 4.660 -0.136 -0.205 0.311 128 W C -0.442 175.912 176.519 -0.276 0.000 1.088 128 W CA -0.946 56.260 57.345 -0.233 0.000 1.309 128 W CB 0.370 29.765 29.460 -0.108 0.000 1.229 128 W HN 0.419 8.574 8.180 -0.041 0.000 0.427 129 Y N 4.754 125.220 120.300 0.276 0.000 2.369 129 Y HA 0.159 4.816 4.550 0.178 0.000 0.337 129 Y C 0.477 176.469 175.900 0.154 0.000 0.961 129 Y CA -1.370 56.837 58.100 0.178 0.000 1.186 129 Y CB 0.228 38.749 38.460 0.102 0.000 1.139 129 Y HN 0.960 9.392 8.280 0.252 0.000 0.494 130 K N 3.600 124.144 120.400 0.241 0.000 2.559 130 K HA -0.211 4.192 4.320 0.139 0.000 0.279 130 K C -0.061 176.607 176.600 0.112 0.000 0.967 130 K CA 1.229 57.604 56.287 0.146 0.000 1.000 130 K CB 0.346 32.904 32.500 0.096 0.000 0.890 130 K HN 0.302 8.686 8.250 0.222 0.000 0.501 131 L N 2.428 123.680 121.223 0.048 0.000 2.334 131 L HA -0.016 4.320 4.340 -0.007 0.000 0.277 131 L C -0.218 176.624 176.870 -0.046 0.000 1.075 131 L CA -0.081 54.745 54.840 -0.025 0.000 0.804 131 L CB 0.946 42.948 42.059 -0.095 0.000 1.174 131 L HN -0.261 7.991 8.230 0.037 0.000 0.438 132 Q N 2.047 121.817 119.800 -0.050 0.000 2.322 132 Q HA 0.312 4.648 4.340 -0.006 0.000 0.265 132 Q C -1.004 174.989 176.000 -0.012 0.000 0.985 132 Q CA -1.687 54.114 55.803 -0.003 0.000 0.849 132 Q CB 2.379 31.151 28.738 0.057 0.000 1.274 132 Q HN -0.084 8.215 8.270 -0.056 -0.063 0.449 133 T N 0.846 115.398 114.554 -0.003 0.000 3.250 133 T HA 0.249 4.713 4.350 0.190 0.000 0.391 133 T C -0.534 174.257 174.700 0.152 0.000 1.502 133 T CA -1.326 60.805 62.100 0.051 0.000 1.320 133 T CB 0.114 68.913 68.868 -0.116 0.000 1.102 133 T HN 0.513 8.743 8.240 -0.017 0.000 0.610 134 H N 6.187 125.360 119.070 0.171 0.000 3.287 134 H HA 0.090 4.699 4.556 0.089 0.000 0.329 134 H C -1.765 173.603 175.328 0.066 0.000 1.130 134 H CA -0.241 55.864 56.048 0.095 0.000 1.593 134 H CB 2.477 32.270 29.762 0.052 0.000 1.916 134 H HN -0.392 8.300 8.280 0.378 -0.185 0.503 135 D N 4.680 125.201 120.400 0.201 0.000 2.474 135 D HA -0.056 4.562 4.640 -0.037 0.000 0.232 135 D C 0.529 176.818 176.300 -0.019 0.000 1.177 135 D CA 1.151 55.172 54.000 0.035 0.000 0.876 135 D CB 0.415 41.230 40.800 0.025 0.000 1.208 135 D HN 0.071 8.595 8.370 0.257 0.000 0.464 136 S N -1.933 113.738 115.700 -0.048 0.000 3.024 136 S HA -0.158 4.277 4.470 -0.057 0.000 0.819 136 S C -0.803 173.758 174.600 -0.066 0.000 0.863 136 S CA 0.670 58.833 58.200 -0.062 0.000 1.423 136 S CB 0.390 63.547 63.200 -0.072 0.000 1.032 136 S HN 0.190 8.464 8.310 -0.060 0.000 0.510 137 G N 2.991 111.760 108.800 -0.051 0.000 2.630 137 G HA2 0.706 4.638 3.960 -0.047 0.000 0.296 137 G HA3 0.706 4.650 3.960 -0.026 0.000 0.296 137 G C -2.411 172.462 174.900 -0.045 0.000 1.285 137 G CA -1.033 44.042 45.100 -0.042 0.000 0.958 137 G HN 0.011 8.271 8.290 -0.050 0.000 0.479 138 P HA 0.278 4.673 4.420 -0.043 0.000 0.276 138 P C -1.609 175.665 177.300 -0.043 0.000 1.261 138 P CA -0.663 62.412 63.100 -0.040 0.000 0.800 138 P CB 0.790 32.469 31.700 -0.035 0.000 1.066 139 S N -0.302 115.371 115.700 -0.045 0.000 2.596 139 S HA 0.116 4.553 4.470 -0.054 0.000 0.305 139 S C -1.686 172.884 174.600 -0.049 0.000 1.086 139 S CA 0.584 58.752 58.200 -0.052 0.000 0.909 139 S CB 0.586 63.752 63.200 -0.057 0.000 1.106 139 S HN 0.201 8.486 8.310 -0.042 0.000 0.450 140 S N 2.073 117.742 115.700 -0.052 0.000 2.578 140 S HA 0.265 4.707 4.470 -0.047 0.000 0.272 140 S C -0.579 173.990 174.600 -0.051 0.000 1.145 140 S CA 0.229 58.400 58.200 -0.047 0.000 0.835 140 S CB 1.084 64.260 63.200 -0.039 0.000 1.104 140 S HN 0.169 8.445 8.310 -0.056 0.000 0.458 141 G N 0.000 108.772 108.800 -0.047 0.000 5.446 141 G HA2 0.000 nan 3.960 nan 0.000 0.244 141 G HA3 0.000 3.931 3.960 -0.048 0.000 0.244 141 G CA 0.000 45.071 45.100 -0.048 0.000 0.502 141 G HN 0.000 8.264 8.290 -0.043 0.000 0.925