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 1wis_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTIS SGVPPELPGP PTNLGISNIG PRSVTLQFRP GYDGKTSISR DATA SEQUENCE WLVEAQVGVV GEGEEWLLIH QLSNEPDARS MEVPDLNPFT CYSFRMRQVN DATA SEQUENCE IVGTSPPSQP SRKIQTLQSG PSSG 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 3.964 3.960 0.007 0.000 0.244 1 G C 0.000 174.905 174.900 0.009 0.000 0.946 1 G CA 0.000 45.105 45.100 0.008 0.000 0.502 2 S N 0.394 116.098 115.700 0.007 0.000 2.333 2 S HA 0.390 4.865 4.470 0.008 0.000 0.208 2 S C -1.314 173.289 174.600 0.005 0.000 0.911 2 S CA -0.112 58.092 58.200 0.007 0.000 1.075 2 S CB -0.094 63.110 63.200 0.006 0.000 1.293 2 S HN 0.513 8.826 8.310 0.005 0.000 0.396 3 S N 1.983 117.686 115.700 0.005 0.000 2.633 3 S HA 0.586 5.058 4.470 0.004 0.000 0.271 3 S C -1.976 172.627 174.600 0.004 0.000 1.112 3 S CA -0.545 57.657 58.200 0.004 0.000 0.828 3 S CB 1.679 64.881 63.200 0.002 0.000 1.086 3 S HN 0.364 8.678 8.310 0.006 0.000 0.461 4 G N 0.539 109.341 108.800 0.003 0.000 2.503 4 G HA2 0.133 4.095 3.960 0.003 0.000 0.305 4 G HA3 0.133 4.095 3.960 0.004 0.000 0.305 4 G C -1.984 172.918 174.900 0.003 0.000 1.575 4 G CA 0.160 45.263 45.100 0.003 0.000 0.890 4 G HN -0.075 8.216 8.290 0.003 0.000 0.612 5 S N 1.036 116.737 115.700 0.002 0.000 2.722 5 S HA 0.359 4.830 4.470 0.001 0.000 0.292 5 S C 0.025 174.626 174.600 0.002 0.000 1.135 5 S CA -0.692 57.508 58.200 0.002 0.000 1.003 5 S CB 1.484 64.685 63.200 0.001 0.000 1.067 5 S HN 0.021 8.332 8.310 0.002 0.000 0.546 6 S N 0.878 116.579 115.700 0.001 0.000 2.560 6 S HA -0.089 4.382 4.470 0.002 0.000 0.276 6 S C 0.088 174.689 174.600 0.002 0.000 1.350 6 S CA 0.554 58.755 58.200 0.002 0.000 1.024 6 S CB 0.384 63.585 63.200 0.001 0.000 0.864 6 S HN 0.104 8.415 8.310 0.001 0.000 0.536 7 G N 0.701 109.503 108.800 0.002 0.000 2.354 7 G HA2 0.037 3.998 3.960 0.002 0.000 0.582 7 G HA3 0.037 3.998 3.960 0.002 0.000 0.582 7 G C -2.056 172.845 174.900 0.003 0.000 1.316 7 G CA -0.769 44.333 45.100 0.002 0.000 0.995 7 G HN 0.653 8.945 8.290 0.002 0.000 0.573 8 T N -0.068 114.488 114.554 0.003 0.000 2.903 8 T HA 0.219 4.571 4.350 0.004 0.000 0.299 8 T C -1.172 173.530 174.700 0.003 0.000 1.093 8 T CA -0.982 61.120 62.100 0.003 0.000 1.002 8 T CB 0.945 69.815 68.868 0.003 0.000 1.127 8 T HN -0.103 8.138 8.240 0.002 0.000 0.488 9 I N 3.943 124.516 120.570 0.004 0.000 2.521 9 I HA 0.303 4.475 4.170 0.004 0.000 0.277 9 I C -1.071 175.049 176.117 0.005 0.000 1.054 9 I CA 0.705 62.008 61.300 0.005 0.000 1.117 9 I CB 0.489 38.493 38.000 0.006 0.000 1.217 9 I HN 0.262 8.474 8.210 0.005 0.000 0.469 10 S N 6.660 122.362 115.700 0.004 0.000 2.441 10 S HA 0.090 4.562 4.470 0.005 0.000 0.187 10 S C -0.918 173.684 174.600 0.003 0.000 0.917 10 S CA 0.671 58.874 58.200 0.004 0.000 1.078 10 S CB 0.452 63.654 63.200 0.004 0.000 1.379 10 S HN 0.246 8.558 8.310 0.004 0.000 0.399 11 S N 3.206 118.908 115.700 0.003 0.000 6.009 11 S HA 0.098 4.570 4.470 0.002 0.000 0.104 11 S C -1.132 173.470 174.600 0.002 0.000 1.171 11 S CA 0.800 59.002 58.200 0.002 0.000 1.364 11 S CB 1.053 64.254 63.200 0.002 0.000 1.747 11 S HN 0.054 8.366 8.310 0.004 0.000 0.498 12 G N 2.639 111.441 108.800 0.003 0.000 2.739 12 G HA2 0.383 4.345 3.960 0.003 0.000 0.292 12 G HA3 0.383 4.344 3.960 0.002 0.000 0.292 12 G C -2.438 172.464 174.900 0.004 0.000 1.444 12 G CA 0.459 45.561 45.100 0.003 0.000 1.144 12 G HN -0.443 7.849 8.290 0.003 0.000 0.550 13 V N 2.229 122.146 119.914 0.005 0.000 2.623 13 V HA 0.448 4.572 4.120 0.005 0.000 0.304 13 V C -1.993 174.105 176.094 0.006 0.000 1.054 13 V CA -2.695 59.609 62.300 0.006 0.000 0.882 13 V CB 2.686 34.515 31.823 0.010 0.000 1.002 13 V HN 0.014 8.207 8.190 0.005 0.000 0.424 14 P HA 0.380 4.801 4.420 0.002 0.000 0.278 14 P C -2.246 175.059 177.300 0.008 0.000 1.238 14 P CA -1.286 61.816 63.100 0.003 0.000 0.794 14 P CB -0.491 31.209 31.700 -0.000 0.000 0.955 15 P HA 0.130 4.565 4.420 0.025 0.000 0.276 15 P C -0.892 176.415 177.300 0.012 0.000 1.252 15 P CA -0.716 62.393 63.100 0.015 0.000 0.802 15 P CB 1.102 32.808 31.700 0.009 0.000 1.035 16 E N -1.872 118.344 120.200 0.026 0.000 2.316 16 E HA 0.250 4.596 4.350 -0.006 0.000 0.258 16 E C -0.215 176.389 176.600 0.007 0.000 0.952 16 E CA -1.730 54.675 56.400 0.008 0.000 0.818 16 E CB 3.000 32.700 29.700 0.001 0.000 1.260 16 E HN -0.251 8.138 8.360 0.049 0.000 0.416 17 L N -0.142 121.068 121.223 -0.021 0.000 2.436 17 L HA 0.063 4.394 4.340 -0.014 0.000 0.265 17 L C -1.439 175.429 176.870 -0.003 0.000 1.168 17 L CA -1.450 53.377 54.840 -0.021 0.000 0.815 17 L CB -0.298 41.739 42.059 -0.037 0.000 1.109 17 L HN 0.141 8.347 8.230 -0.040 0.000 0.462 18 P HA 0.342 5.075 4.420 0.195 -0.196 0.312 18 P C -0.936 176.401 177.300 0.061 0.000 1.307 18 P CA -0.929 62.230 63.100 0.097 0.000 0.738 18 P CB 1.346 33.089 31.700 0.071 0.000 1.422 19 G N -3.223 105.654 108.800 0.128 0.000 2.714 19 G HA2 0.386 4.359 3.960 0.022 0.000 0.292 19 G HA3 0.386 4.425 3.960 0.131 0.000 0.292 19 G C -2.427 172.533 174.900 0.100 0.000 1.308 19 G CA -1.668 43.487 45.100 0.091 0.000 0.964 19 G HN -0.383 8.019 8.290 0.187 0.000 0.484 20 P HA 0.340 4.797 4.420 0.062 0.000 0.276 20 P C -2.085 175.272 177.300 0.096 0.000 1.264 20 P CA -1.756 61.383 63.100 0.063 0.000 0.769 20 P CB -0.671 31.045 31.700 0.027 0.000 0.840 21 P HA 0.227 4.807 4.420 0.167 -0.060 0.275 21 P C -0.777 176.597 177.300 0.123 0.000 1.227 21 P CA -0.792 62.404 63.100 0.160 0.000 0.781 21 P CB 0.903 32.738 31.700 0.225 0.000 0.906 22 T N -2.472 112.154 114.554 0.120 0.000 2.718 22 T HA 0.217 4.617 4.350 0.084 0.000 0.267 22 T C -0.988 173.770 174.700 0.097 0.000 0.957 22 T CA -2.235 59.920 62.100 0.091 0.000 1.025 22 T CB 1.968 70.875 68.868 0.065 0.000 1.355 22 T HN -0.385 7.930 8.240 0.126 0.000 0.572 23 N N -1.971 116.770 118.700 0.068 0.000 2.776 23 N HA -0.377 4.387 4.740 0.040 0.000 0.249 23 N C -1.227 174.327 175.510 0.073 0.000 1.111 23 N CA 0.987 54.069 53.050 0.053 0.000 0.711 23 N CB -0.658 37.847 38.487 0.031 0.000 1.065 23 N HN 0.248 8.662 8.380 0.057 0.000 0.556 24 L N -1.556 119.723 121.223 0.095 0.000 2.416 24 L HA 0.179 4.887 4.340 0.153 -0.276 0.272 24 L C 0.329 177.253 176.870 0.091 0.000 1.161 24 L CA 0.813 55.724 54.840 0.118 0.000 0.845 24 L CB 1.057 43.190 42.059 0.124 0.000 1.119 24 L HN -0.223 8.043 8.230 0.086 0.015 0.464 25 G N 4.278 113.132 108.800 0.091 0.000 2.696 25 G HA2 0.244 4.247 3.960 0.072 0.000 0.295 25 G HA3 0.244 4.232 3.960 0.046 0.000 0.295 25 G C -2.554 172.386 174.900 0.065 0.000 1.398 25 G CA -0.301 44.840 45.100 0.068 0.000 0.920 25 G HN -0.299 8.055 8.290 0.107 0.000 0.492 26 I N 0.590 121.196 120.570 0.061 0.000 2.390 26 I HA 0.403 4.583 4.170 0.016 0.000 0.283 26 I C -0.778 175.351 176.117 0.020 0.000 1.016 26 I CA -1.972 59.355 61.300 0.046 0.000 1.151 26 I CB -0.217 37.846 38.000 0.105 0.000 1.293 26 I HN 0.170 8.418 8.210 0.063 0.000 0.458 27 S N 6.321 122.016 115.700 -0.008 0.000 2.704 27 S HA 0.293 4.762 4.470 -0.002 0.000 0.296 27 S C -1.142 173.439 174.600 -0.031 0.000 1.138 27 S CA -1.213 56.979 58.200 -0.013 0.000 0.875 27 S CB 2.813 66.005 63.200 -0.014 0.000 1.151 27 S HN 0.167 8.463 8.310 -0.023 0.000 0.500 28 N N -0.765 117.919 118.700 -0.026 0.000 2.716 28 N HA -0.313 4.412 4.740 -0.024 0.000 0.250 28 N C -1.421 174.065 175.510 -0.041 0.000 1.033 28 N CA 0.936 53.967 53.050 -0.032 0.000 0.727 28 N CB -1.554 36.909 38.487 -0.041 0.000 0.950 28 N HN 0.272 8.641 8.380 -0.018 0.000 0.541 29 I N -1.303 119.251 120.570 -0.028 0.000 2.483 29 I HA -0.247 3.892 4.170 -0.053 0.000 0.291 29 I C 0.074 176.179 176.117 -0.020 0.000 1.112 29 I CA 0.961 62.246 61.300 -0.026 0.000 1.350 29 I CB -0.848 37.155 38.000 0.005 0.000 1.419 29 I HN -0.099 8.104 8.210 -0.015 -0.003 0.523 30 G N 7.387 116.167 108.800 -0.034 0.000 2.574 30 G HA2 0.428 4.379 3.960 -0.016 0.000 0.248 30 G HA3 0.428 4.405 3.960 -0.034 -0.037 0.248 30 G C -1.402 173.490 174.900 -0.013 0.000 1.422 30 G CA -0.866 44.219 45.100 -0.025 0.000 1.051 30 G HN 0.611 8.766 8.290 -0.056 0.102 0.560 31 P HA -0.094 4.454 4.420 0.011 -0.121 0.214 31 P C -0.167 177.124 177.300 -0.016 0.000 1.167 31 P CA 2.303 65.401 63.100 -0.003 0.000 0.882 31 P CB 0.742 32.440 31.700 -0.004 0.000 0.777 32 R N -4.381 116.100 120.500 -0.031 0.000 2.629 32 R HA 0.155 4.542 4.340 -0.045 -0.074 0.408 32 R C -2.142 174.122 176.300 -0.062 0.000 1.057 32 R CA -0.465 55.609 56.100 -0.044 0.000 1.119 32 R CB 0.790 31.066 30.300 -0.040 0.000 1.403 32 R HN 0.003 8.254 8.270 -0.032 0.000 0.576 33 S N -1.353 114.302 115.700 -0.074 0.000 2.543 33 S HA 0.595 5.208 4.470 -0.146 -0.231 0.271 33 S C -1.997 172.525 174.600 -0.131 0.000 1.148 33 S CA -1.189 56.941 58.200 -0.116 0.000 0.914 33 S CB 3.493 66.632 63.200 -0.102 0.000 1.096 33 S HN -0.615 7.606 8.310 -0.059 0.053 0.471 34 V N -1.136 118.656 119.914 -0.203 0.000 3.147 34 V HA 0.874 5.122 4.120 -0.133 -0.208 0.306 34 V C -1.866 174.099 176.094 -0.215 0.000 1.209 34 V CA -2.626 59.554 62.300 -0.200 0.000 1.023 34 V CB 3.935 35.614 31.823 -0.239 0.000 1.059 34 V HN -0.073 7.961 8.190 -0.261 0.000 0.435 35 T N 6.022 120.489 114.554 -0.145 0.000 2.733 35 T HA 0.339 4.789 4.350 -0.114 -0.168 0.294 35 T C -1.500 173.149 174.700 -0.085 0.000 0.956 35 T CA 0.327 62.364 62.100 -0.106 0.000 0.987 35 T CB 0.153 68.980 68.868 -0.069 0.000 0.920 35 T HN 0.062 8.234 8.240 -0.113 0.000 0.470 36 L N 8.223 129.413 121.223 -0.055 0.000 2.276 36 L HA 0.646 5.176 4.340 0.003 -0.188 0.286 36 L C -0.460 176.500 176.870 0.150 0.000 1.024 36 L CA -1.670 53.182 54.840 0.020 0.000 0.826 36 L CB 1.862 43.917 42.059 -0.007 0.000 1.211 36 L HN 0.582 8.783 8.230 -0.049 0.000 0.422 37 Q N 5.795 125.661 119.800 0.110 0.000 2.260 37 Q HA 0.188 4.524 4.340 -0.006 0.000 0.238 37 Q C -0.831 175.300 176.000 0.219 0.000 0.948 37 Q CA 0.226 56.069 55.803 0.066 0.000 0.895 37 Q CB 2.437 31.155 28.738 -0.034 0.000 1.218 37 Q HN -0.002 8.309 8.270 0.068 0.000 0.470 38 F N -4.690 115.211 119.950 -0.081 0.000 2.978 38 F HA 0.376 5.131 4.527 -0.035 -0.249 0.324 38 F C -2.651 173.094 175.800 -0.091 0.000 1.157 38 F CA -0.915 57.043 58.000 -0.071 0.000 0.879 38 F CB 2.337 41.288 39.000 -0.082 0.000 1.364 38 F HN -0.303 7.700 8.300 -0.495 0.000 0.465 39 R N -2.253 118.328 120.500 0.136 0.000 2.548 39 R HA 0.496 4.731 4.340 -0.174 0.000 0.280 39 R C -2.890 173.530 176.300 0.199 0.000 1.061 39 R CA -3.100 53.016 56.100 0.027 0.000 0.915 39 R CB 2.507 32.807 30.300 0.000 0.000 1.210 39 R HN -0.049 8.406 8.270 0.308 0.000 0.442 40 P HA 0.227 4.879 4.420 0.386 0.000 0.274 40 P C -0.844 176.573 177.300 0.195 0.000 1.291 40 P CA -0.561 62.720 63.100 0.301 0.000 0.815 40 P CB 0.348 32.286 31.700 0.397 0.000 0.897 41 G N 2.489 111.410 108.800 0.201 0.000 2.616 41 G HA2 -0.211 3.823 3.960 0.123 0.000 0.215 41 G HA3 -0.211 3.853 3.960 0.175 0.000 0.215 41 G C -1.646 173.356 174.900 0.171 0.000 1.284 41 G CA 0.920 46.119 45.100 0.165 0.000 0.823 41 G HN -0.005 8.424 8.290 0.231 0.000 0.569 42 Y N 1.795 122.146 120.300 0.084 0.000 2.376 42 Y HA 0.070 4.655 4.550 0.059 0.000 0.326 42 Y C -1.013 174.924 175.900 0.062 0.000 0.970 42 Y CA -1.390 56.748 58.100 0.062 0.000 1.248 42 Y CB 1.518 40.002 38.460 0.041 0.000 1.117 42 Y HN -0.446 8.014 8.280 0.301 0.000 0.476 43 D N 6.947 127.425 120.400 0.129 0.000 2.092 43 D HA -0.169 4.703 4.640 0.128 -0.155 0.193 43 D C 0.366 176.778 176.300 0.187 0.000 0.994 43 D CA 1.835 55.908 54.000 0.121 0.000 0.828 43 D CB 0.537 41.361 40.800 0.040 0.000 0.963 43 D HN 0.144 8.489 8.370 -0.041 0.000 0.450 44 G N -3.589 105.378 108.800 0.280 0.000 2.455 44 G HA2 -0.243 4.096 3.960 0.632 0.000 0.169 44 G HA3 -0.243 3.973 3.960 0.221 -0.124 0.169 44 G C -0.942 174.059 174.900 0.167 0.000 1.074 44 G CA -0.387 44.914 45.100 0.335 0.000 0.796 44 G HN -0.202 8.160 8.290 0.119 0.000 0.489 45 K N -3.310 117.156 120.400 0.110 0.000 3.016 45 K HA -0.357 3.970 4.320 0.012 0.000 0.262 45 K C -1.402 175.215 176.600 0.028 0.000 1.043 45 K CA 1.161 57.479 56.287 0.050 0.000 0.761 45 K CB -1.453 31.090 32.500 0.072 0.000 1.230 45 K HN 0.139 8.421 8.250 0.054 0.000 0.485 46 T N -2.183 112.383 114.554 0.021 0.000 3.289 46 T HA 0.011 4.361 4.350 -0.000 0.000 0.370 46 T C -1.827 172.867 174.700 -0.010 0.000 1.546 46 T CA -1.321 60.780 62.100 0.003 0.000 1.144 46 T CB 0.974 69.841 68.868 -0.001 0.000 1.379 46 T HN -0.733 7.507 8.240 0.026 0.015 0.478 47 S N 3.851 119.542 115.700 -0.016 0.000 2.580 47 S HA -0.012 4.461 4.470 0.005 0.000 0.266 47 S C -0.735 173.803 174.600 -0.102 0.000 1.354 47 S CA 0.214 58.400 58.200 -0.022 0.000 1.008 47 S CB 0.337 63.539 63.200 0.003 0.000 0.898 47 S HN 0.097 8.400 8.310 -0.011 0.000 0.555 48 I N -1.228 119.225 120.570 -0.194 0.000 2.519 48 I HA -0.070 3.962 4.170 -0.387 -0.094 0.287 48 I C 0.679 176.576 176.117 -0.367 0.000 1.047 48 I CA -1.360 59.659 61.300 -0.468 0.000 1.381 48 I CB -0.220 37.057 38.000 -1.205 0.000 1.417 48 I HN -0.122 8.022 8.210 -0.110 0.000 0.540 49 S N 4.019 119.514 115.700 -0.341 0.000 2.470 49 S HA -0.001 4.378 4.470 -0.152 0.000 0.222 49 S C -0.805 173.650 174.600 -0.241 0.000 1.024 49 S CA 2.276 60.347 58.200 -0.215 0.000 0.931 49 S CB 1.689 64.803 63.200 -0.145 0.000 0.791 49 S HN 1.059 9.029 8.310 -0.353 0.128 0.513 50 R N -1.934 118.329 120.500 -0.394 0.000 2.725 50 R HA 0.266 4.654 4.340 -0.233 -0.188 0.254 50 R C -2.808 173.251 176.300 -0.401 0.000 1.076 50 R CA -0.184 55.732 56.100 -0.306 0.000 0.940 50 R CB 2.804 33.027 30.300 -0.129 0.000 1.260 50 R HN -0.896 7.067 8.270 -0.512 0.000 0.466 51 W N 2.574 123.839 121.300 -0.059 0.000 2.469 51 W HA 0.312 5.102 4.660 -0.089 -0.183 0.320 51 W C -0.999 175.455 176.519 -0.109 0.000 1.086 51 W CA -1.815 55.469 57.345 -0.101 0.000 1.211 51 W CB 1.193 30.560 29.460 -0.155 0.000 1.298 51 W HN 0.664 8.839 8.180 0.177 0.111 0.525 52 L N 0.922 122.211 121.223 0.110 0.000 2.296 52 L HA 0.265 4.637 4.340 0.053 0.000 0.286 52 L C -1.464 175.464 176.870 0.096 0.000 1.023 52 L CA -0.881 54.002 54.840 0.072 0.000 0.812 52 L CB 2.554 44.644 42.059 0.052 0.000 1.223 52 L HN 0.424 8.600 8.230 0.114 0.122 0.421 53 V N 5.259 125.248 119.914 0.125 0.000 2.349 53 V HA 0.330 4.724 4.120 0.185 -0.164 0.284 53 V C -1.311 174.945 176.094 0.270 0.000 1.014 53 V CA -1.385 61.034 62.300 0.200 0.000 0.826 53 V CB 0.843 32.802 31.823 0.227 0.000 1.009 53 V HN 0.963 9.218 8.190 0.108 0.000 0.431 54 E N 7.238 127.639 120.200 0.335 0.000 2.267 54 E HA 0.588 5.199 4.350 0.259 -0.106 0.258 54 E C -1.616 175.196 176.600 0.355 0.000 1.074 54 E CA -1.327 55.299 56.400 0.377 0.000 0.915 54 E CB 3.035 33.045 29.700 0.517 0.000 1.186 54 E HN 0.384 8.948 8.360 0.341 0.000 0.439 55 A N -3.821 118.934 122.820 -0.108 0.000 2.608 55 A HA 0.339 4.036 4.320 -1.152 -0.068 0.292 55 A C -2.911 173.936 177.584 -1.229 0.000 1.066 55 A CA -0.437 51.137 52.037 -0.771 0.000 0.676 55 A CB 3.336 22.116 19.000 -0.368 0.000 1.277 55 A HN 0.073 8.160 8.150 -0.104 0.000 0.413 56 Q N -1.524 117.341 119.800 -1.559 0.000 2.359 56 Q HA 0.304 3.996 4.340 -1.079 0.000 0.275 56 Q C -1.313 173.888 176.000 -1.333 0.000 1.082 56 Q CA -1.409 53.616 55.803 -1.297 0.000 0.849 56 Q CB 4.023 32.011 28.738 -1.250 0.000 1.377 56 Q HN -0.048 7.320 8.270 -1.503 0.000 0.452 57 V N 0.980 120.254 119.914 -1.068 0.000 2.439 57 V HA -0.013 2.353 4.120 -2.922 0.000 0.282 57 V C 0.141 175.800 176.094 -0.726 0.000 1.039 57 V CA -0.673 60.870 62.300 -1.262 0.000 0.913 57 V CB 0.160 31.684 31.823 -0.497 0.000 0.983 57 V HN 0.462 8.223 8.190 -0.715 0.000 0.460 58 G N 7.463 115.904 108.800 -0.597 0.000 2.740 58 G HA2 -0.389 3.635 3.960 -0.129 0.000 0.365 58 G HA3 -0.389 3.491 3.960 -0.133 0.000 0.365 58 G C -0.924 173.838 174.900 -0.230 0.000 1.135 58 G CA 0.999 45.958 45.100 -0.234 0.000 0.948 58 G HN -0.342 7.520 8.290 -0.714 0.000 0.629 59 V N 2.066 121.878 119.914 -0.171 0.000 2.555 59 V HA -0.161 3.909 4.120 -0.083 0.000 0.299 59 V C -0.910 175.099 176.094 -0.142 0.000 1.012 59 V CA 0.654 62.882 62.300 -0.120 0.000 1.180 59 V CB 0.660 32.431 31.823 -0.086 0.000 0.887 59 V HN -0.253 7.848 8.190 -0.148 0.000 0.476 60 V N 9.038 128.906 119.914 -0.076 0.000 2.266 60 V HA 0.246 4.354 4.120 -0.020 0.000 0.266 60 V C -0.627 175.505 176.094 0.063 0.000 1.036 60 V CA -1.419 60.875 62.300 -0.009 0.000 0.828 60 V CB -1.171 30.643 31.823 -0.016 0.000 1.081 60 V HN 0.298 8.456 8.190 -0.053 0.000 0.449 61 G N 4.191 113.043 108.800 0.086 0.000 2.576 61 G HA2 0.226 4.231 3.960 0.075 0.000 0.290 61 G HA3 0.226 4.209 3.960 0.038 0.000 0.290 61 G C -2.178 172.770 174.900 0.080 0.000 1.442 61 G CA -0.293 44.850 45.100 0.072 0.000 0.792 61 G HN -0.580 7.762 8.290 0.087 0.000 0.491 62 E N -0.583 119.646 120.200 0.047 0.000 2.492 62 E HA -0.440 3.937 4.350 0.045 0.000 0.266 62 E C 1.359 177.982 176.600 0.037 0.000 1.187 62 E CA 0.995 57.416 56.400 0.036 0.000 1.036 62 E CB 0.098 29.804 29.700 0.010 0.000 0.994 62 E HN 0.107 8.485 8.360 0.029 0.000 0.468 63 G N -0.935 107.885 108.800 0.033 0.000 2.729 63 G HA2 -0.306 3.665 3.960 0.018 0.000 0.216 63 G HA3 -0.306 3.665 3.960 0.017 0.000 0.216 63 G C -0.324 174.596 174.900 0.034 0.000 1.252 63 G CA 0.058 45.173 45.100 0.025 0.000 0.751 63 G HN 0.449 8.757 8.290 0.030 0.000 0.527 64 E N 1.736 121.965 120.200 0.048 0.000 2.405 64 E HA 0.115 4.475 4.350 0.018 0.000 0.253 64 E C -1.052 175.609 176.600 0.102 0.000 1.257 64 E CA -0.391 56.036 56.400 0.044 0.000 0.960 64 E CB 0.916 30.618 29.700 0.004 0.000 1.077 64 E HN -0.197 8.121 8.360 0.055 0.075 0.512 65 E N -1.324 118.923 120.200 0.079 0.000 2.235 65 E HA 0.079 4.539 4.350 0.185 0.000 0.265 65 E C -1.320 175.379 176.600 0.166 0.000 0.940 65 E CA -1.235 55.246 56.400 0.135 0.000 0.819 65 E CB 1.277 31.018 29.700 0.068 0.000 1.206 65 E HN 0.100 8.467 8.360 0.012 0.000 0.409 66 W N 0.927 122.208 121.300 -0.031 0.000 2.471 66 W HA 0.185 4.818 4.660 -0.046 0.000 0.318 66 W C -0.929 175.586 176.519 -0.006 0.000 1.034 66 W CA -0.629 56.699 57.345 -0.028 0.000 1.224 66 W CB 0.979 30.424 29.460 -0.025 0.000 1.335 66 W HN 0.139 8.518 8.180 0.330 0.000 0.452 67 L N 1.772 123.048 121.223 0.088 0.000 2.322 67 L HA 0.370 4.773 4.340 0.104 0.000 0.269 67 L C -0.751 176.182 176.870 0.106 0.000 1.012 67 L CA -1.493 53.395 54.840 0.081 0.000 0.815 67 L CB 3.192 45.269 42.059 0.031 0.000 1.295 67 L HN 0.078 8.273 8.230 -0.059 0.000 0.438 68 L N 0.589 121.875 121.223 0.106 0.000 2.452 68 L HA -0.095 4.338 4.340 0.156 0.000 0.267 68 L C -1.137 175.803 176.870 0.118 0.000 1.188 68 L CA 1.602 56.514 54.840 0.120 0.000 0.821 68 L CB 0.713 42.827 42.059 0.092 0.000 1.102 68 L HN 0.087 8.370 8.230 0.088 0.000 0.470 69 I N -2.429 118.236 120.570 0.158 0.000 4.547 69 I HA 0.209 4.460 4.170 0.134 0.000 0.303 69 I C -1.427 174.823 176.117 0.222 0.000 1.188 69 I CA -0.452 60.953 61.300 0.175 0.000 1.320 69 I CB 2.438 40.565 38.000 0.210 0.000 1.495 69 I HN 0.410 8.730 8.210 0.183 0.000 0.462 70 H N 3.139 122.275 119.070 0.110 0.000 2.717 70 H HA 0.328 4.927 4.556 0.072 0.000 0.366 70 H C -2.691 172.692 175.328 0.092 0.000 1.132 70 H CA -0.829 55.271 56.048 0.086 0.000 1.180 70 H CB 3.370 33.172 29.762 0.067 0.000 1.678 70 H HN -0.132 8.310 8.280 0.271 0.000 0.537 71 Q N 3.406 122.938 119.800 -0.446 0.000 2.268 71 Q HA 0.390 4.801 4.340 -0.169 -0.173 0.266 71 Q C -2.264 173.544 176.000 -0.319 0.000 1.006 71 Q CA -1.824 53.819 55.803 -0.266 0.000 0.824 71 Q CB 3.256 31.946 28.738 -0.079 0.000 1.306 71 Q HN 0.237 8.156 8.270 -0.585 0.000 0.424 72 L N 5.878 127.030 121.223 -0.118 0.000 2.264 72 L HA 0.416 4.731 4.340 -0.042 0.000 0.287 72 L C -1.828 175.134 176.870 0.154 0.000 1.039 72 L CA -0.826 54.043 54.840 0.048 0.000 0.829 72 L CB 1.800 43.962 42.059 0.172 0.000 1.211 72 L HN 0.034 8.276 8.230 0.021 0.000 0.427 73 S N 7.929 123.668 115.700 0.066 0.000 2.578 73 S HA 0.166 4.755 4.470 0.009 -0.114 0.283 73 S C -0.137 174.502 174.600 0.064 0.000 1.195 73 S CA -1.248 56.974 58.200 0.037 0.000 1.050 73 S CB 0.710 63.912 63.200 0.003 0.000 1.012 73 S HN 0.242 8.573 8.310 0.035 0.000 0.511 74 N N 2.846 121.570 118.700 0.041 0.000 2.610 74 N HA -0.418 4.342 4.740 0.034 0.000 0.271 74 N C -1.633 173.946 175.510 0.114 0.000 1.146 74 N CA 1.751 54.835 53.050 0.056 0.000 0.711 74 N CB -0.583 37.928 38.487 0.040 0.000 0.883 74 N HN 0.563 8.941 8.380 -0.004 0.000 0.548 75 E N -0.873 119.438 120.200 0.186 0.000 2.406 75 E HA 0.104 4.562 4.350 0.180 0.000 0.299 75 E C -2.066 174.822 176.600 0.480 0.000 1.073 75 E CA -0.333 56.224 56.400 0.262 0.000 0.681 75 E CB 0.667 30.511 29.700 0.240 0.000 1.217 75 E HN -0.042 8.422 8.360 0.172 0.000 0.413 76 P HA 0.006 4.950 4.420 0.872 0.000 0.245 76 P C -1.227 176.310 177.300 0.395 0.000 1.212 76 P CA 0.602 63.998 63.100 0.493 0.000 0.774 76 P CB 0.076 31.910 31.700 0.224 0.000 0.999 77 D N -1.593 118.950 120.400 0.239 0.000 3.035 77 D HA 0.058 4.760 4.640 0.103 0.000 0.290 77 D C -1.227 175.095 176.300 0.038 0.000 1.360 77 D CA -0.561 53.505 54.000 0.110 0.000 0.862 77 D CB -0.269 40.574 40.800 0.071 0.000 1.078 77 D HN -0.201 8.225 8.370 0.228 0.081 0.487 78 A N -0.565 122.253 122.820 -0.003 0.000 2.483 78 A HA 0.257 4.517 4.320 -0.099 0.000 0.308 78 A C -1.156 176.180 177.584 -0.413 0.000 1.291 78 A CA -0.904 51.059 52.037 -0.123 0.000 0.774 78 A CB 0.826 19.812 19.000 -0.023 0.000 1.134 78 A HN -0.351 7.772 8.150 0.052 0.057 0.471 79 R N 1.493 121.717 120.500 -0.460 0.000 2.120 79 R HA -0.288 3.483 4.340 -0.949 0.000 0.234 79 R C -0.761 174.815 176.300 -1.207 0.000 1.123 79 R CA 1.880 57.506 56.100 -0.791 0.000 0.975 79 R CB 0.590 30.621 30.300 -0.448 0.000 0.866 79 R HN 0.414 8.510 8.270 -0.290 0.000 0.446 80 S N -6.776 108.587 115.700 -0.562 0.000 2.651 80 S HA 0.354 4.776 4.470 -0.225 -0.087 0.279 80 S C -1.715 172.891 174.600 0.011 0.000 1.148 80 S CA -1.655 56.403 58.200 -0.237 0.000 0.837 80 S CB 2.336 65.436 63.200 -0.167 0.000 1.138 80 S HN -0.768 7.324 8.310 -0.349 0.009 0.478 81 M N -2.701 116.967 119.600 0.114 0.000 2.732 81 M HA 0.505 5.023 4.480 0.063 0.000 0.272 81 M C -3.091 173.227 176.300 0.029 0.000 1.203 81 M CA -0.202 55.166 55.300 0.112 0.000 0.841 81 M CB 3.018 35.759 32.600 0.236 0.000 1.685 81 M HN -0.119 8.252 8.290 0.135 0.000 0.492 82 E N 2.584 122.757 120.200 -0.046 0.000 2.301 82 E HA 0.293 4.699 4.350 -0.172 -0.159 0.275 82 E C -1.151 175.119 176.600 -0.551 0.000 1.030 82 E CA -0.987 55.290 56.400 -0.206 0.000 0.852 82 E CB 1.631 31.236 29.700 -0.159 0.000 1.060 82 E HN 0.227 8.591 8.360 0.007 0.000 0.401 83 V N 4.664 124.285 119.914 -0.488 0.000 2.257 83 V HA 0.455 3.917 4.120 -1.096 0.000 0.269 83 V C -1.817 174.062 176.094 -0.358 0.000 1.040 83 V CA -3.891 58.067 62.300 -0.570 0.000 0.813 83 V CB -0.108 31.480 31.823 -0.390 0.000 1.065 83 V HN 0.837 8.702 8.190 -0.356 0.112 0.457 84 P HA 0.244 4.730 4.420 -0.133 -0.145 0.293 84 P C -0.455 176.815 177.300 -0.049 0.000 1.298 84 P CA -1.068 61.947 63.100 -0.143 0.000 0.757 84 P CB 1.111 32.753 31.700 -0.096 0.000 1.262 85 D N -2.751 117.636 120.400 -0.022 0.000 2.904 85 D HA -0.247 4.387 4.640 -0.010 0.000 0.231 85 D C -1.326 174.974 176.300 -0.000 0.000 1.185 85 D CA 1.465 55.465 54.000 0.001 0.000 0.783 85 D CB -1.148 39.674 40.800 0.036 0.000 0.961 85 D HN 0.033 8.386 8.370 -0.029 0.000 0.409 86 L N -2.774 118.428 121.223 -0.036 0.000 2.333 86 L HA 0.263 4.573 4.340 -0.050 0.000 0.269 86 L C -2.070 174.698 176.870 -0.170 0.000 1.010 86 L CA -1.814 52.987 54.840 -0.065 0.000 0.818 86 L CB 3.615 45.676 42.059 0.003 0.000 1.306 86 L HN -0.973 7.230 8.230 -0.044 0.000 0.430 87 N N 1.134 119.592 118.700 -0.404 0.000 2.408 87 N HA 0.347 4.949 4.740 -0.230 0.000 0.257 87 N C -2.005 173.360 175.510 -0.241 0.000 1.064 87 N CA -2.480 50.326 53.050 -0.406 0.000 0.952 87 N CB 0.449 38.470 38.487 -0.776 0.000 1.093 87 N HN -0.000 7.984 8.380 -0.660 0.000 0.490 88 P HA 0.035 4.462 4.420 0.011 0.000 0.276 88 P C -0.408 176.976 177.300 0.141 0.000 1.244 88 P CA -0.563 62.550 63.100 0.021 0.000 0.801 88 P CB 0.649 32.370 31.700 0.035 0.000 1.006 89 F N -2.227 117.707 119.950 -0.028 0.000 3.048 89 F HA -0.444 4.085 4.527 0.005 0.000 0.269 89 F C -1.766 174.039 175.800 0.008 0.000 0.960 89 F CA 1.368 59.365 58.000 -0.005 0.000 0.909 89 F CB -1.097 37.899 39.000 -0.007 0.000 0.837 89 F HN 0.092 8.378 8.300 0.164 0.112 0.768 90 T N 1.281 115.846 114.554 0.019 0.000 2.993 90 T HA 0.143 4.522 4.350 0.048 0.000 0.312 90 T C -1.209 173.572 174.700 0.135 0.000 1.115 90 T CA -0.592 61.553 62.100 0.075 0.000 1.027 90 T CB 2.652 71.588 68.868 0.115 0.000 1.116 90 T HN -0.380 7.860 8.240 0.003 0.002 0.464 91 C N 5.753 125.127 119.300 0.123 0.000 2.555 91 C HA 0.106 4.792 4.460 0.073 -0.181 0.385 91 C C -0.755 174.336 174.990 0.169 0.000 1.296 91 C CA 0.363 59.437 59.018 0.093 0.000 1.757 91 C CB -0.613 27.125 27.740 -0.003 0.000 2.445 91 C HN 0.533 8.804 8.230 0.069 0.000 0.571 92 Y N 4.017 124.219 120.300 -0.165 0.000 2.609 92 Y HA 0.172 4.616 4.550 -0.345 -0.101 0.342 92 Y C -1.275 174.333 175.900 -0.486 0.000 1.058 92 Y CA -0.545 57.340 58.100 -0.358 0.000 1.055 92 Y CB 4.873 43.090 38.460 -0.404 0.000 1.292 92 Y HN 0.034 8.414 8.280 0.167 0.000 0.476 93 S N -1.583 113.732 115.700 -0.642 0.000 2.726 93 S HA 0.312 4.665 4.470 -0.196 0.000 0.308 93 S C -1.448 172.633 174.600 -0.866 0.000 1.115 93 S CA -2.428 55.502 58.200 -0.450 0.000 0.965 93 S CB 2.403 65.612 63.200 0.015 0.000 1.145 93 S HN -0.220 7.601 8.310 -0.815 0.000 0.532 94 F N -2.616 117.540 119.950 0.342 0.000 2.628 94 F HA 0.625 5.623 4.527 0.362 -0.254 0.309 94 F C -1.654 174.388 175.800 0.404 0.000 1.108 94 F CA -0.657 57.556 58.000 0.355 0.000 0.971 94 F CB 4.457 43.573 39.000 0.193 0.000 1.279 94 F HN -0.470 8.080 8.300 0.418 0.000 0.441 95 R N -2.684 118.155 120.500 0.566 0.000 3.121 95 R HA 0.444 4.904 4.340 0.200 0.000 0.242 95 R C -2.066 174.334 176.300 0.166 0.000 1.402 95 R CA -1.805 54.449 56.100 0.257 0.000 1.042 95 R CB 3.519 33.848 30.300 0.048 0.000 1.410 95 R HN 0.317 8.962 8.270 0.625 0.000 0.494 96 M N -2.264 117.371 119.600 0.058 0.000 2.618 96 M HA 0.800 5.427 4.480 -0.005 -0.150 0.281 96 M C -1.399 174.914 176.300 0.021 0.000 1.267 96 M CA -1.237 54.056 55.300 -0.011 0.000 0.845 96 M CB 5.017 37.537 32.600 -0.134 0.000 1.732 96 M HN 0.239 8.545 8.290 0.028 0.000 0.461 97 R N -3.026 117.503 120.500 0.048 0.000 2.629 97 R HA 0.318 4.688 4.340 0.051 0.000 0.266 97 R C -1.700 174.656 176.300 0.094 0.000 1.051 97 R CA -0.713 55.424 56.100 0.061 0.000 0.895 97 R CB 4.949 35.273 30.300 0.039 0.000 1.246 97 R HN -0.005 8.296 8.270 0.051 0.000 0.459 98 Q N 1.161 120.978 119.800 0.029 0.000 2.309 98 Q HA 0.352 4.558 4.340 -0.223 0.000 0.264 98 Q C -1.904 174.002 176.000 -0.157 0.000 1.008 98 Q CA -0.756 54.979 55.803 -0.113 0.000 0.853 98 Q CB 3.508 32.207 28.738 -0.065 0.000 1.314 98 Q HN 0.298 8.582 8.270 0.023 0.000 0.448 99 V N 2.689 122.439 119.914 -0.273 0.000 2.577 99 V HA 0.677 4.916 4.120 -0.128 -0.196 0.303 99 V C -1.660 174.306 176.094 -0.213 0.000 1.042 99 V CA -1.829 60.356 62.300 -0.192 0.000 0.872 99 V CB 2.232 33.961 31.823 -0.156 0.000 0.998 99 V HN -0.065 7.848 8.190 -0.462 0.000 0.423 100 N N 5.710 124.328 118.700 -0.136 0.000 2.831 100 N HA 0.354 5.010 4.740 -0.140 0.000 0.276 100 N C -0.671 174.795 175.510 -0.073 0.000 1.416 100 N CA -1.911 51.072 53.050 -0.112 0.000 0.799 100 N CB 1.710 40.146 38.487 -0.085 0.000 1.554 100 N HN 0.166 8.484 8.380 -0.102 0.000 0.541 101 I N -1.691 118.846 120.570 -0.056 0.000 2.657 101 I HA -0.271 3.874 4.170 -0.041 0.000 0.261 101 I C -0.053 176.045 176.117 -0.032 0.000 1.212 101 I CA 1.861 63.137 61.300 -0.039 0.000 1.453 101 I CB 0.124 38.107 38.000 -0.029 0.000 1.092 101 I HN 0.384 8.561 8.210 -0.055 0.000 0.452 102 V N -1.037 118.858 119.914 -0.032 0.000 2.251 102 V HA -0.228 3.880 4.120 -0.021 0.000 0.237 102 V C 0.543 176.619 176.094 -0.030 0.000 1.040 102 V CA 1.836 64.120 62.300 -0.026 0.000 1.005 102 V CB 0.744 32.555 31.823 -0.020 0.000 0.645 102 V HN -0.606 7.628 8.190 -0.037 -0.066 0.458 103 G N -5.472 103.306 108.800 -0.037 0.000 2.427 103 G HA2 0.115 4.053 3.960 -0.036 0.000 0.306 103 G HA3 0.115 4.056 3.960 -0.031 0.000 0.306 103 G C -2.863 172.010 174.900 -0.045 0.000 1.280 103 G CA 0.130 45.208 45.100 -0.037 0.000 0.837 103 G HN -0.182 8.529 8.290 -0.042 -0.446 0.482 104 T N 2.082 116.613 114.554 -0.038 0.000 2.771 104 T HA 0.641 5.174 4.350 -0.052 -0.214 0.281 104 T C 0.063 174.746 174.700 -0.028 0.000 0.982 104 T CA -0.820 61.257 62.100 -0.038 0.000 0.978 104 T CB 1.563 70.413 68.868 -0.030 0.000 0.930 104 T HN 0.030 8.252 8.240 -0.031 0.000 0.447 105 S N 9.239 124.923 115.700 -0.026 0.000 2.606 105 S HA 0.180 4.636 4.470 -0.023 0.000 0.257 105 S C -1.459 173.130 174.600 -0.018 0.000 1.327 105 S CA -0.989 57.200 58.200 -0.018 0.000 0.984 105 S CB 0.286 63.483 63.200 -0.004 0.000 0.941 105 S HN 0.369 8.660 8.310 -0.031 0.000 0.576 106 P HA 0.267 4.666 4.420 -0.034 0.000 0.275 106 P C -2.268 175.006 177.300 -0.042 0.000 1.266 106 P CA -1.710 61.369 63.100 -0.035 0.000 0.793 106 P CB -0.923 30.752 31.700 -0.042 0.000 1.074 107 P HA 0.019 4.391 4.420 -0.080 0.000 0.280 107 P C -0.735 176.491 177.300 -0.122 0.000 1.244 107 P CA -0.632 62.398 63.100 -0.117 0.000 0.784 107 P CB 1.177 32.749 31.700 -0.213 0.000 0.913 108 S N 2.609 118.250 115.700 -0.098 0.000 2.646 108 S HA 0.051 4.484 4.470 -0.060 0.000 0.276 108 S C -0.255 174.278 174.600 -0.112 0.000 1.222 108 S CA -1.063 57.096 58.200 -0.069 0.000 1.014 108 S CB 1.685 64.880 63.200 -0.008 0.000 0.991 108 S HN -0.185 8.078 8.310 -0.079 0.000 0.533 109 Q N 2.774 122.529 119.800 -0.074 0.000 2.368 109 Q HA -0.037 4.232 4.340 -0.118 0.000 0.331 109 Q C -1.488 174.477 176.000 -0.058 0.000 1.086 109 Q CA 0.250 56.008 55.803 -0.075 0.000 1.031 109 Q CB 0.192 28.914 28.738 -0.026 0.000 1.125 109 Q HN 0.461 8.704 8.270 -0.045 0.000 0.389 110 P HA 0.105 4.699 4.420 0.053 -0.142 0.274 110 P C -0.649 176.715 177.300 0.106 0.000 1.237 110 P CA -1.040 62.072 63.100 0.021 0.000 0.793 110 P CB 0.763 32.476 31.700 0.021 0.000 0.977 111 S N 1.976 117.791 115.700 0.192 0.000 2.614 111 S HA 0.045 4.593 4.470 0.130 0.000 0.265 111 S C 0.420 175.110 174.600 0.151 0.000 1.303 111 S CA -0.460 57.846 58.200 0.175 0.000 1.000 111 S CB 1.287 64.629 63.200 0.237 0.000 0.935 111 S HN 0.052 8.529 8.310 0.278 0.000 0.551 112 R N 0.942 121.513 120.500 0.118 0.000 2.827 112 R HA -0.199 4.188 4.340 0.078 0.000 0.269 112 R C -0.224 176.137 176.300 0.102 0.000 1.048 112 R CA 0.781 56.936 56.100 0.091 0.000 1.173 112 R CB 0.626 30.967 30.300 0.069 0.000 1.070 112 R HN 0.320 8.656 8.270 0.110 0.000 0.498 113 K N 0.251 120.693 120.400 0.070 0.000 2.368 113 K HA -0.161 4.199 4.320 0.066 0.000 0.282 113 K C 0.434 177.072 176.600 0.064 0.000 1.035 113 K CA 0.772 57.094 56.287 0.058 0.000 0.973 113 K CB 0.319 32.835 32.500 0.028 0.000 0.957 113 K HN 0.051 8.333 8.250 0.055 0.000 0.474 114 I N 0.881 121.501 120.570 0.082 0.000 3.322 114 I HA 0.450 4.651 4.170 0.051 0.000 0.313 114 I C -1.823 174.327 176.117 0.055 0.000 1.129 114 I CA -2.035 59.312 61.300 0.078 0.000 0.963 114 I CB 3.060 41.132 38.000 0.119 0.000 1.273 114 I HN 0.233 8.500 8.210 0.094 0.000 0.473 115 Q N 0.332 120.152 119.800 0.033 0.000 2.309 115 Q HA 0.247 4.581 4.340 -0.010 0.000 0.270 115 Q C -0.687 175.322 176.000 0.014 0.000 1.023 115 Q CA -0.988 54.810 55.803 -0.008 0.000 0.758 115 Q CB 2.607 31.304 28.738 -0.067 0.000 1.247 115 Q HN 0.094 8.385 8.270 0.035 0.000 0.455 116 T N 2.157 116.726 114.554 0.025 0.000 2.919 116 T HA -0.013 4.359 4.350 0.037 0.000 0.302 116 T C 0.530 175.257 174.700 0.045 0.000 1.031 116 T CA -0.201 61.920 62.100 0.034 0.000 1.127 116 T CB 1.083 69.966 68.868 0.024 0.000 0.952 116 T HN 0.134 8.386 8.240 0.020 0.000 0.540 117 L N 3.659 124.907 121.223 0.042 0.000 2.461 117 L HA -0.067 4.316 4.340 0.071 0.000 0.259 117 L C -0.220 176.705 176.870 0.091 0.000 1.248 117 L CA 0.626 55.501 54.840 0.060 0.000 0.823 117 L CB 0.089 42.168 42.059 0.033 0.000 1.111 117 L HN 0.130 8.276 8.230 0.026 0.100 0.516 118 Q N -1.131 118.728 119.800 0.099 0.000 2.259 118 Q HA -0.015 4.399 4.340 0.123 0.000 0.246 118 Q C -0.469 175.549 176.000 0.029 0.000 0.920 118 Q CA 0.080 55.933 55.803 0.085 0.000 0.895 118 Q CB 0.944 29.722 28.738 0.066 0.000 1.220 118 Q HN 0.144 8.466 8.270 0.086 0.000 0.439 119 S N 2.681 118.386 115.700 0.008 0.000 2.464 119 S HA 0.115 4.583 4.470 -0.004 0.000 0.313 119 S C -0.376 174.213 174.600 -0.019 0.000 1.078 119 S CA -0.353 57.842 58.200 -0.008 0.000 1.096 119 S CB -0.545 62.648 63.200 -0.013 0.000 1.032 119 S HN 0.314 8.627 8.310 0.005 0.000 0.498 120 G N 5.069 113.860 108.800 -0.015 0.000 2.362 120 G HA2 -0.102 3.847 3.960 -0.018 0.000 0.288 120 G HA3 -0.102 3.842 3.960 -0.026 0.000 0.288 120 G C -3.368 171.524 174.900 -0.014 0.000 1.305 120 G CA -0.315 44.773 45.100 -0.019 0.000 0.910 120 G HN -0.427 7.857 8.290 -0.009 0.000 0.518 121 P HA 0.259 4.674 4.420 -0.008 0.000 0.281 121 P C -1.395 175.898 177.300 -0.010 0.000 1.252 121 P CA -0.217 62.876 63.100 -0.011 0.000 0.778 121 P CB 0.537 32.230 31.700 -0.012 0.000 0.895 122 S N 0.935 116.632 115.700 -0.004 0.000 2.666 122 S HA 0.122 4.590 4.470 -0.003 0.000 0.165 122 S C -1.482 173.120 174.600 0.004 0.000 0.865 122 S CA 0.194 58.394 58.200 -0.000 0.000 1.038 122 S CB 0.381 63.583 63.200 0.004 0.000 1.507 122 S HN -0.064 8.244 8.310 -0.003 0.000 0.422 123 S N 2.989 118.690 115.700 0.002 0.000 2.569 123 S HA 0.397 4.870 4.470 0.005 0.000 0.280 123 S C 0.185 174.787 174.600 0.002 0.000 1.111 123 S CA -0.057 58.145 58.200 0.003 0.000 0.887 123 S CB 2.107 65.308 63.200 0.001 0.000 1.095 123 S HN -0.191 8.119 8.310 -0.000 0.000 0.476 124 G N 0.000 108.802 108.800 0.003 0.000 5.446 124 G HA2 0.000 nan 3.960 nan 0.000 0.244 124 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 124 G CA 0.000 45.102 45.100 0.003 0.000 0.502 124 G HN 0.000 8.292 8.290 0.004 0.000 0.925