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 1wgs_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGEPE VTVEIGETYL CRRPDSTWHS AEVIQSRVND QEGREEFYVH DATA SEQUENCE YVGFNRRLDE WVDKNRLALT KTVKDAVQKN SEKYLSELAE QPERKITRNQ DATA SEQUENCE KRKHDEINHV QKTYAEMDPT TAALEKESGP SSG 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 0.004 0.000 0.244 1 G C 0.000 174.903 174.900 0.004 0.000 0.946 1 G CA 0.000 45.102 45.100 0.004 0.000 0.502 2 S N 0.569 116.272 115.700 0.004 0.000 3.385 2 S HA -0.114 4.360 4.470 0.005 0.000 0.613 2 S C -1.096 173.507 174.600 0.005 0.000 0.653 2 S CA 0.013 58.216 58.200 0.005 0.000 1.401 2 S CB 0.518 63.721 63.200 0.005 0.000 1.031 2 S HN -0.017 8.295 8.310 0.004 0.000 0.883 3 S N 2.191 117.894 115.700 0.005 0.000 3.624 3 S HA 0.087 4.561 4.470 0.006 0.000 0.244 3 S C 0.124 174.728 174.600 0.006 0.000 1.115 3 S CA 0.599 58.802 58.200 0.006 0.000 0.820 3 S CB 0.984 64.187 63.200 0.005 0.000 0.964 3 S HN 0.019 8.332 8.310 0.005 0.000 0.508 4 G N 2.231 111.035 108.800 0.006 0.000 2.319 4 G HA2 0.205 4.169 3.960 0.007 0.000 0.308 4 G HA3 0.205 4.169 3.960 0.006 0.000 0.308 4 G C -0.563 174.341 174.900 0.007 0.000 1.117 4 G CA -0.317 44.786 45.100 0.006 0.000 0.903 4 G HN -0.223 8.070 8.290 0.006 0.000 0.436 5 S N 1.937 117.642 115.700 0.007 0.000 2.537 5 S HA 0.067 4.541 4.470 0.008 0.000 0.275 5 S C 0.179 174.784 174.600 0.008 0.000 1.272 5 S CA -0.101 58.104 58.200 0.008 0.000 1.050 5 S CB 0.912 64.118 63.200 0.009 0.000 0.961 5 S HN 0.152 8.466 8.310 0.008 0.000 0.496 6 S N 5.972 121.677 115.700 0.008 0.000 2.328 6 S HA 0.104 4.579 4.470 0.007 0.000 0.204 6 S C -0.331 174.274 174.600 0.008 0.000 1.475 6 S CA -0.245 57.959 58.200 0.007 0.000 1.148 6 S CB -0.167 63.037 63.200 0.007 0.000 1.077 6 S HN 0.274 8.588 8.310 0.008 0.000 0.479 7 G N 3.171 111.976 108.800 0.009 0.000 2.675 7 G HA2 -0.107 3.859 3.960 0.010 0.000 0.686 7 G HA3 -0.107 3.859 3.960 0.009 0.000 0.686 7 G C -2.553 172.353 174.900 0.011 0.000 1.215 7 G CA -0.536 44.570 45.100 0.010 0.000 0.777 7 G HN -0.229 8.067 8.290 0.009 0.000 0.638 8 E N -0.049 120.158 120.200 0.012 0.000 2.392 8 E HA 0.334 4.691 4.350 0.013 0.000 0.279 8 E C -2.244 174.365 176.600 0.016 0.000 0.964 8 E CA -2.060 54.349 56.400 0.014 0.000 0.777 8 E CB 0.553 30.262 29.700 0.015 0.000 1.249 8 E HN -0.105 8.263 8.360 0.013 0.000 0.449 9 P HA 0.154 4.585 4.420 0.018 0.000 0.276 9 P C -1.718 175.595 177.300 0.022 0.000 1.244 9 P CA -0.485 62.626 63.100 0.018 0.000 0.801 9 P CB 0.714 32.424 31.700 0.016 0.000 1.006 10 E N 0.862 121.077 120.200 0.025 0.000 2.145 10 E HA 0.189 4.558 4.350 0.032 0.000 0.270 10 E C -0.665 175.956 176.600 0.036 0.000 0.906 10 E CA -0.753 55.666 56.400 0.032 0.000 0.761 10 E CB 0.632 30.352 29.700 0.033 0.000 1.116 10 E HN 0.029 8.403 8.360 0.024 0.000 0.408 11 V N 4.494 124.432 119.914 0.040 0.000 3.681 11 V HA -0.042 4.098 4.120 0.034 0.000 0.298 11 V C -0.695 175.428 176.094 0.048 0.000 1.097 11 V CA 0.991 63.315 62.300 0.040 0.000 1.125 11 V CB 0.865 32.714 31.823 0.042 0.000 1.140 11 V HN 0.204 8.419 8.190 0.041 0.000 0.476 12 T N 3.717 118.293 114.554 0.038 0.000 2.886 12 T HA 0.069 4.461 4.350 0.070 0.000 0.330 12 T C -1.914 172.773 174.700 -0.023 0.000 1.488 12 T CA -0.957 61.167 62.100 0.039 0.000 1.054 12 T CB 1.932 70.831 68.868 0.052 0.000 1.348 12 T HN -0.099 8.159 8.240 0.031 0.000 0.489 13 V N 2.471 122.325 119.914 -0.099 0.000 2.667 13 V HA 0.087 4.041 4.120 -0.277 0.000 0.308 13 V C -1.453 174.568 176.094 -0.122 0.000 1.048 13 V CA -1.579 60.505 62.300 -0.359 0.000 0.928 13 V CB 2.347 33.422 31.823 -1.247 0.000 1.004 13 V HN 0.203 8.404 8.190 0.019 0.000 0.444 14 E N 5.480 125.648 120.200 -0.053 0.000 2.187 14 E HA 0.256 4.651 4.350 0.074 0.000 0.268 14 E C -1.318 175.328 176.600 0.077 0.000 0.896 14 E CA -1.534 54.918 56.400 0.088 0.000 0.766 14 E CB 2.236 32.039 29.700 0.171 0.000 1.142 14 E HN 0.192 8.534 8.360 -0.030 0.000 0.408 15 I N 1.758 122.380 120.570 0.086 0.000 2.662 15 I HA -0.341 3.869 4.170 0.067 0.000 0.291 15 I C 1.043 177.216 176.117 0.092 0.000 1.046 15 I CA -0.455 60.898 61.300 0.088 0.000 1.361 15 I CB -0.660 37.402 38.000 0.103 0.000 1.429 15 I HN 0.415 8.682 8.210 0.094 0.000 0.558 16 G N 6.271 115.119 108.800 0.080 0.000 2.320 16 G HA2 -0.423 3.563 3.960 0.043 0.000 0.242 16 G HA3 -0.423 3.570 3.960 0.056 0.000 0.242 16 G C -0.466 174.483 174.900 0.082 0.000 1.033 16 G CA 0.083 45.221 45.100 0.064 0.000 0.620 16 G HN 0.628 8.960 8.290 0.069 0.000 0.517 17 E N 1.351 121.640 120.200 0.148 0.000 2.314 17 E HA 0.238 4.626 4.350 0.063 0.000 0.262 17 E C -1.285 175.454 176.600 0.231 0.000 1.093 17 E CA -0.169 56.323 56.400 0.155 0.000 0.908 17 E CB 1.254 31.050 29.700 0.160 0.000 1.091 17 E HN -0.427 7.940 8.360 0.186 0.104 0.425 18 T N 2.225 116.824 114.554 0.075 0.000 2.859 18 T HA 0.247 4.882 4.350 0.232 -0.145 0.281 18 T C -0.805 173.896 174.700 0.001 0.000 1.005 18 T CA 0.131 62.302 62.100 0.119 0.000 1.025 18 T CB 0.901 69.792 68.868 0.038 0.000 0.977 18 T HN 0.167 8.375 8.240 -0.054 0.000 0.458 19 Y N 3.430 123.716 120.300 -0.023 0.000 2.605 19 Y HA 0.213 4.766 4.550 0.005 0.000 0.343 19 Y C -1.592 174.348 175.900 0.067 0.000 1.036 19 Y CA -1.531 56.571 58.100 0.003 0.000 1.065 19 Y CB 4.195 42.635 38.460 -0.033 0.000 1.288 19 Y HN 0.725 9.100 8.280 0.334 0.105 0.481 20 L N 0.171 121.578 121.223 0.307 0.000 2.278 20 L HA 0.053 4.593 4.340 0.333 0.000 0.287 20 L C -1.256 175.938 176.870 0.539 0.000 1.072 20 L CA -0.472 54.631 54.840 0.438 0.000 0.819 20 L CB -1.596 40.730 42.059 0.445 0.000 1.176 20 L HN 0.497 8.892 8.230 0.275 0.000 0.435 21 C N 5.741 125.202 119.300 0.268 0.000 2.295 21 C HA 0.233 4.803 4.460 -0.060 -0.146 0.331 21 C C -0.602 174.243 174.990 -0.243 0.000 1.280 21 C CA -1.181 57.835 59.018 -0.003 0.000 1.746 21 C CB 2.390 30.091 27.740 -0.064 0.000 2.328 21 C HN 0.999 9.277 8.230 0.266 0.112 0.521 22 R N 7.610 127.617 120.500 -0.821 0.000 2.811 22 R HA -0.113 3.250 4.340 -1.795 -0.100 0.265 22 R C -0.642 175.410 176.300 -0.412 0.000 1.026 22 R CA 1.876 57.324 56.100 -1.086 0.000 1.142 22 R CB 0.850 30.558 30.300 -0.988 0.000 1.027 22 R HN 0.634 8.408 8.270 -0.827 0.000 0.465 23 R N -0.529 119.782 120.500 -0.315 0.000 2.771 23 R HA 0.490 4.729 4.340 -0.169 0.000 0.274 23 R C -1.942 174.303 176.300 -0.093 0.000 0.987 23 R CA -3.492 52.525 56.100 -0.138 0.000 0.908 23 R CB 2.133 32.435 30.300 0.004 0.000 1.213 23 R HN 0.144 8.180 8.270 -0.389 0.000 0.468 24 P HA 0.139 4.534 4.420 -0.041 0.000 0.232 24 P C -1.659 175.640 177.300 -0.002 0.000 1.738 24 P CA 0.555 63.632 63.100 -0.039 0.000 0.948 24 P CB -1.600 30.073 31.700 -0.045 0.000 1.943 25 D N 0.236 120.646 120.400 0.017 0.000 2.936 25 D HA 0.011 4.671 4.640 0.033 0.000 0.297 25 D C -0.871 175.469 176.300 0.067 0.000 1.677 25 D CA -0.176 53.851 54.000 0.045 0.000 0.821 25 D CB 0.792 41.631 40.800 0.066 0.000 1.358 25 D HN -0.220 8.070 8.370 0.008 0.084 0.448 26 S N -0.289 115.448 115.700 0.062 0.000 3.614 26 S HA -0.268 4.263 4.470 0.101 0.000 0.360 26 S C -0.751 173.948 174.600 0.164 0.000 1.023 26 S CA 1.973 60.234 58.200 0.101 0.000 1.114 26 S CB -1.687 61.565 63.200 0.086 0.000 0.907 26 S HN -0.003 8.328 8.310 0.034 0.000 0.470 27 T N -4.764 109.896 114.554 0.177 0.000 2.754 27 T HA 0.355 4.924 4.350 0.364 0.000 0.296 27 T C -2.453 172.439 174.700 0.319 0.000 1.205 27 T CA -1.877 60.395 62.100 0.286 0.000 1.009 27 T CB 2.145 71.142 68.868 0.215 0.000 1.368 27 T HN -0.759 7.539 8.240 0.094 -0.001 0.509 28 W N -1.930 119.427 121.300 0.095 0.000 2.936 28 W HA 0.382 5.261 4.660 0.150 -0.130 0.338 28 W C -0.874 175.721 176.519 0.127 0.000 1.121 28 W CA -0.793 56.621 57.345 0.114 0.000 1.209 28 W CB 3.446 32.944 29.460 0.063 0.000 1.420 28 W HN -0.038 8.397 8.180 0.425 0.000 0.516 29 H N 2.352 121.620 119.070 0.329 0.000 2.782 29 H HA 0.426 5.157 4.556 0.292 0.000 0.347 29 H C -0.070 175.435 175.328 0.295 0.000 1.038 29 H CA -0.706 55.537 56.048 0.324 0.000 1.255 29 H CB 3.870 33.868 29.762 0.392 0.000 1.623 29 H HN 0.894 9.309 8.280 0.408 0.110 0.525 30 S N 4.966 120.846 115.700 0.299 0.000 2.560 30 S HA -0.080 4.659 4.470 0.187 -0.157 0.276 30 S C -1.127 173.578 174.600 0.174 0.000 1.350 30 S CA 1.455 59.781 58.200 0.210 0.000 1.024 30 S CB 0.667 63.954 63.200 0.146 0.000 0.864 30 S HN 0.557 8.980 8.310 0.187 0.000 0.536 31 A N -1.145 121.709 122.820 0.057 0.000 2.518 31 A HA 0.506 4.971 4.320 -0.084 -0.195 0.295 31 A C -1.911 175.660 177.584 -0.023 0.000 1.052 31 A CA -0.225 51.745 52.037 -0.112 0.000 0.824 31 A CB 2.966 21.672 19.000 -0.491 0.000 1.325 31 A HN 0.324 8.531 8.150 0.095 0.000 0.394 32 E N 5.094 125.298 120.200 0.007 0.000 2.344 32 E HA 0.073 4.603 4.350 0.090 -0.126 0.270 32 E C -0.287 176.300 176.600 -0.022 0.000 1.021 32 E CA -1.046 55.375 56.400 0.036 0.000 0.887 32 E CB 0.725 30.447 29.700 0.035 0.000 0.997 32 E HN 0.410 8.792 8.360 0.036 0.000 0.429 33 V N 5.729 125.654 119.914 0.017 0.000 2.387 33 V HA -0.139 3.934 4.120 -0.078 0.000 0.260 33 V C 0.305 176.402 176.094 0.004 0.000 1.054 33 V CA -0.366 61.916 62.300 -0.031 0.000 0.967 33 V CB -1.778 29.987 31.823 -0.098 0.000 1.036 33 V HN 0.839 9.089 8.190 0.101 0.000 0.481 34 I N 8.520 129.075 120.570 -0.024 0.000 2.133 34 I HA -0.271 3.901 4.170 0.002 0.000 0.238 34 I C 0.645 176.810 176.117 0.079 0.000 1.074 34 I CA 2.579 63.890 61.300 0.018 0.000 1.342 34 I CB -0.029 37.992 38.000 0.036 0.000 1.053 34 I HN 1.152 9.194 8.210 -0.092 0.113 0.404 35 Q N -5.309 114.563 119.800 0.121 0.000 2.854 35 Q HA 0.254 4.684 4.340 0.149 0.000 0.331 35 Q C -2.210 173.953 176.000 0.272 0.000 0.859 35 Q CA -1.367 54.536 55.803 0.167 0.000 0.787 35 Q CB 4.658 33.484 28.738 0.146 0.000 1.410 35 Q HN -0.495 7.844 8.270 0.114 0.000 0.510 36 S N -0.814 115.026 115.700 0.235 0.000 2.541 36 S HA 0.599 5.189 4.470 0.032 -0.101 0.280 36 S C -1.096 173.503 174.600 -0.001 0.000 1.112 36 S CA -0.990 57.247 58.200 0.062 0.000 0.925 36 S CB 3.076 66.300 63.200 0.039 0.000 1.067 36 S HN 0.074 8.495 8.310 0.184 0.000 0.479 37 R N -0.404 119.976 120.500 -0.200 0.000 2.707 37 R HA 0.447 4.679 4.340 -0.181 0.000 0.272 37 R C -3.073 173.015 176.300 -0.353 0.000 1.011 37 R CA -0.861 55.079 56.100 -0.267 0.000 0.893 37 R CB 2.263 32.286 30.300 -0.462 0.000 1.233 37 R HN 0.929 8.953 8.270 -0.410 0.000 0.464 38 V N 0.970 120.720 119.914 -0.274 0.000 2.680 38 V HA 0.373 4.453 4.120 -0.247 -0.108 0.309 38 V C -1.339 174.627 176.094 -0.212 0.000 1.052 38 V CA -1.466 60.698 62.300 -0.226 0.000 0.908 38 V CB 3.658 35.387 31.823 -0.156 0.000 1.001 38 V HN 0.260 8.311 8.190 -0.233 0.000 0.431 39 N N 6.747 125.336 118.700 -0.185 0.000 2.426 39 N HA 0.136 4.762 4.740 -0.190 0.000 0.275 39 N C -1.179 174.263 175.510 -0.114 0.000 1.019 39 N CA -0.510 52.442 53.050 -0.164 0.000 0.941 39 N CB 1.115 39.509 38.487 -0.155 0.000 1.123 39 N HN 0.813 8.971 8.380 -0.167 0.122 0.486 40 D N 3.452 123.790 120.400 -0.103 0.000 2.269 40 D HA -0.134 4.464 4.640 -0.070 0.000 0.220 40 D C 0.558 176.819 176.300 -0.065 0.000 0.962 40 D CA 2.017 55.971 54.000 -0.076 0.000 0.884 40 D CB 0.261 41.019 40.800 -0.070 0.000 1.023 40 D HN 0.416 8.717 8.370 -0.115 0.000 0.484 41 Q N -0.745 119.012 119.800 -0.071 0.000 2.061 41 Q HA -0.233 4.077 4.340 -0.050 0.000 0.204 41 Q C 1.040 177.007 176.000 -0.054 0.000 0.984 41 Q CA 2.455 58.222 55.803 -0.059 0.000 0.846 41 Q CB -0.730 27.971 28.738 -0.062 0.000 0.902 41 Q HN 0.212 8.433 8.270 -0.083 0.000 0.421 42 E N -2.932 117.229 120.200 -0.064 0.000 2.086 42 E HA -0.001 4.322 4.350 -0.045 0.000 0.190 42 E C 0.027 176.598 176.600 -0.048 0.000 0.975 42 E CA 0.142 56.509 56.400 -0.055 0.000 0.813 42 E CB 0.523 30.185 29.700 -0.064 0.000 0.768 42 E HN -0.275 8.037 8.360 -0.080 0.000 0.457 43 G N -0.431 108.334 108.800 -0.058 0.000 2.414 43 G HA2 -0.371 3.675 3.960 -0.053 0.000 0.256 43 G HA3 -0.371 3.566 3.960 -0.037 0.000 0.256 43 G C -1.277 173.596 174.900 -0.044 0.000 1.128 43 G CA 0.043 45.114 45.100 -0.048 0.000 0.944 43 G HN -0.526 7.597 8.290 -0.072 0.123 0.500 44 R N -2.920 117.544 120.500 -0.061 0.000 2.795 44 R HA 0.314 4.636 4.340 -0.030 0.000 0.268 44 R C -2.018 174.231 176.300 -0.084 0.000 1.041 44 R CA -1.893 54.177 56.100 -0.051 0.000 0.927 44 R CB 3.809 34.086 30.300 -0.039 0.000 1.235 44 R HN -0.619 7.602 8.270 -0.082 0.000 0.463 45 E N -0.886 119.276 120.200 -0.064 0.000 2.212 45 E HA 0.481 4.802 4.350 -0.203 -0.093 0.270 45 E C -1.072 175.450 176.600 -0.130 0.000 0.956 45 E CA -0.533 55.785 56.400 -0.135 0.000 0.825 45 E CB 2.732 32.390 29.700 -0.070 0.000 1.167 45 E HN 0.367 8.717 8.360 -0.016 0.000 0.400 46 E N 1.031 121.057 120.200 -0.290 0.000 2.304 46 E HA 0.863 5.510 4.350 0.091 -0.242 0.277 46 E C -1.703 174.848 176.600 -0.082 0.000 0.898 46 E CA -0.608 55.747 56.400 -0.076 0.000 0.764 46 E CB 4.492 34.145 29.700 -0.078 0.000 1.216 46 E HN 0.774 8.849 8.360 -0.476 0.000 0.419 47 F N 2.553 122.701 119.950 0.330 0.000 2.477 47 F HA 0.371 5.226 4.527 0.381 -0.100 0.335 47 F C -0.430 175.490 175.800 0.199 0.000 1.130 47 F CA -1.423 56.742 58.000 0.275 0.000 0.948 47 F CB 3.238 42.255 39.000 0.027 0.000 1.154 47 F HN 0.478 9.069 8.300 0.485 0.000 0.439 48 Y N 6.608 126.859 120.300 -0.082 0.000 2.644 48 Y HA -0.022 4.250 4.550 -0.697 -0.140 0.354 48 Y C -1.217 174.499 175.900 -0.307 0.000 1.166 48 Y CA -0.940 56.777 58.100 -0.640 0.000 1.591 48 Y CB -0.857 36.831 38.460 -1.288 0.000 1.346 48 Y HN -0.011 8.401 8.280 0.219 0.000 0.497 49 V N 1.759 121.445 119.914 -0.380 0.000 2.617 49 V HA 0.797 4.971 4.120 -0.273 -0.218 0.298 49 V C -1.700 174.059 176.094 -0.559 0.000 1.048 49 V CA -2.389 59.675 62.300 -0.393 0.000 0.964 49 V CB 1.996 33.608 31.823 -0.351 0.000 1.004 49 V HN -0.318 7.688 8.190 -0.306 0.000 0.466 50 H N 6.066 124.838 119.070 -0.498 0.000 2.539 50 H HA 0.391 4.670 4.556 -0.462 0.000 0.332 50 H C -1.628 173.527 175.328 -0.287 0.000 1.031 50 H CA -1.856 53.949 56.048 -0.405 0.000 1.206 50 H CB 3.512 33.099 29.762 -0.291 0.000 1.446 50 H HN 0.877 8.984 8.280 -0.193 0.058 0.496 51 Y N 6.312 126.314 120.300 -0.496 0.000 2.624 51 Y HA -0.053 4.608 4.550 -0.091 -0.166 0.354 51 Y C 0.841 176.635 175.900 -0.175 0.000 1.051 51 Y CA -0.336 57.605 58.100 -0.265 0.000 1.377 51 Y CB -0.665 37.586 38.460 -0.350 0.000 1.168 51 Y HN 0.619 8.596 8.280 -0.505 0.000 0.525 52 V N 0.555 120.584 119.914 0.192 0.000 1.935 52 V HA 0.024 4.314 4.120 0.283 0.000 0.262 52 V C -0.579 175.653 176.094 0.231 0.000 1.726 52 V CA -0.115 62.330 62.300 0.242 0.000 1.656 52 V CB -1.865 30.091 31.823 0.222 0.000 1.532 52 V HN -0.185 8.119 8.190 0.190 0.000 0.509 53 G N 2.400 111.337 108.800 0.228 0.000 3.246 53 G HA2 0.041 4.066 3.960 0.107 0.000 0.234 53 G HA3 0.041 4.135 3.960 0.222 0.000 0.234 53 G C -2.311 172.664 174.900 0.126 0.000 3.750 53 G CA -0.188 45.019 45.100 0.180 0.000 0.588 53 G HN 0.104 8.457 8.290 0.205 0.060 0.345 54 F N -0.666 119.231 119.950 -0.090 0.000 1.779 54 F HA 0.195 4.606 4.527 -0.194 0.000 0.238 54 F C -2.159 173.565 175.800 -0.126 0.000 1.256 54 F CA 0.557 58.450 58.000 -0.177 0.000 1.282 54 F CB 1.859 40.680 39.000 -0.298 0.000 2.000 54 F HN -0.072 8.305 8.300 0.129 0.000 0.148 55 N N -2.999 115.778 118.700 0.129 0.000 2.961 55 N HA 0.243 5.009 4.740 0.044 0.000 0.245 55 N C -1.143 174.384 175.510 0.028 0.000 1.404 55 N CA -0.109 52.974 53.050 0.055 0.000 0.880 55 N CB 1.757 40.273 38.487 0.048 0.000 1.461 55 N HN -0.147 8.309 8.380 0.128 0.000 0.510 56 R N -0.646 119.886 120.500 0.054 0.000 2.254 56 R HA 0.040 4.465 4.340 0.141 0.000 0.195 56 R C -0.439 175.904 176.300 0.071 0.000 0.957 56 R CA 0.510 56.666 56.100 0.094 0.000 1.024 56 R CB 0.715 31.075 30.300 0.100 0.000 0.952 56 R HN 0.295 8.594 8.270 0.050 0.000 0.484 57 R N -2.803 117.723 120.500 0.043 0.000 2.752 57 R HA 0.009 4.381 4.340 0.054 0.000 0.279 57 R C -0.708 175.608 176.300 0.026 0.000 1.212 57 R CA 0.468 56.592 56.100 0.040 0.000 1.169 57 R CB -1.868 28.451 30.300 0.032 0.000 1.286 57 R HN -0.119 8.143 8.270 0.036 0.029 0.564 58 L N -1.134 120.093 121.223 0.007 0.000 2.739 58 L HA 0.083 4.420 4.340 -0.004 0.000 0.196 58 L C -0.816 176.039 176.870 -0.025 0.000 1.405 58 L CA -0.930 53.900 54.840 -0.018 0.000 2.722 58 L CB 1.445 43.469 42.059 -0.059 0.000 2.563 58 L HN -0.706 7.422 8.230 0.004 0.104 1.005 59 D N -2.901 117.422 120.400 -0.128 0.000 3.845 59 D HA -0.387 4.120 4.640 -0.486 -0.158 0.227 59 D C -1.390 174.735 176.300 -0.292 0.000 1.092 59 D CA 0.966 54.750 54.000 -0.360 0.000 1.148 59 D CB -2.120 38.507 40.800 -0.289 0.000 0.803 59 D HN 0.107 8.394 8.370 -0.139 0.000 0.395 60 E N -1.506 118.528 120.200 -0.276 0.000 2.416 60 E HA 0.218 4.707 4.350 0.232 0.000 0.273 60 E C -1.446 175.149 176.600 -0.007 0.000 0.935 60 E CA -1.905 54.506 56.400 0.018 0.000 0.784 60 E CB 2.261 32.032 29.700 0.119 0.000 1.301 60 E HN -0.511 7.656 8.360 -0.323 0.000 0.454 61 W N -2.043 119.407 121.300 0.251 0.000 2.150 61 W HA 0.030 4.917 4.660 0.240 -0.083 0.341 61 W C 0.397 176.963 176.519 0.079 0.000 1.276 61 W CA 0.660 58.115 57.345 0.183 0.000 1.238 61 W CB 0.607 30.138 29.460 0.118 0.000 1.128 61 W HN 0.076 8.602 8.180 0.576 0.000 0.581 62 V N -3.762 116.330 119.914 0.295 0.000 3.119 62 V HA 0.354 4.559 4.120 0.141 0.000 0.311 62 V C -2.223 173.997 176.094 0.209 0.000 1.259 62 V CA -3.470 58.934 62.300 0.172 0.000 1.067 62 V CB 3.643 35.502 31.823 0.059 0.000 1.123 62 V HN 0.254 8.638 8.190 0.370 0.028 0.463 63 D N -0.812 119.673 120.400 0.141 0.000 2.269 63 D HA 0.424 5.184 4.640 0.200 0.000 0.244 63 D C 0.802 177.191 176.300 0.149 0.000 0.992 63 D CA -1.509 52.583 54.000 0.153 0.000 0.894 63 D CB 3.202 44.055 40.800 0.088 0.000 1.248 63 D HN 0.191 8.611 8.370 0.083 0.000 0.468 64 K N 2.053 122.567 120.400 0.189 0.000 2.034 64 K HA -0.403 3.933 4.320 0.027 0.000 0.214 64 K C 1.815 178.473 176.600 0.097 0.000 1.051 64 K CA 3.803 60.159 56.287 0.114 0.000 0.931 64 K CB -0.427 32.158 32.500 0.142 0.000 0.715 64 K HN 0.480 8.869 8.250 0.232 0.000 0.446 65 N N -1.857 116.904 118.700 0.102 0.000 2.069 65 N HA -0.298 4.520 4.740 0.130 0.000 0.191 65 N C 1.257 176.835 175.510 0.113 0.000 1.031 65 N CA 2.612 55.729 53.050 0.111 0.000 0.852 65 N CB -0.822 37.716 38.487 0.084 0.000 1.018 65 N HN 0.275 8.715 8.380 0.099 0.000 0.423 66 R N -3.879 116.644 120.500 0.038 0.000 2.200 66 R HA -0.268 3.979 4.340 -0.154 0.000 0.234 66 R C 0.172 176.408 176.300 -0.106 0.000 1.127 66 R CA 1.524 57.574 56.100 -0.084 0.000 0.989 66 R CB -0.107 30.152 30.300 -0.068 0.000 0.869 66 R HN 0.052 8.275 8.270 0.047 0.075 0.459 67 L N -2.816 118.458 121.223 0.085 0.000 2.448 67 L HA 0.391 5.048 4.340 0.221 -0.185 0.258 67 L C -0.059 177.119 176.870 0.514 0.000 1.104 67 L CA -1.370 53.604 54.840 0.224 0.000 0.800 67 L CB 1.370 43.463 42.059 0.057 0.000 1.241 67 L HN -0.448 7.652 8.230 0.087 0.182 0.472 68 A N -0.191 122.944 122.820 0.525 0.000 2.273 68 A HA 0.212 4.688 4.320 0.260 0.000 0.320 68 A C -1.383 176.305 177.584 0.175 0.000 1.358 68 A CA -0.991 51.217 52.037 0.285 0.000 0.910 68 A CB 0.203 19.236 19.000 0.054 0.000 1.159 68 A HN -0.027 8.412 8.150 0.481 0.000 0.526 69 L N 6.260 127.555 121.223 0.119 0.000 2.301 69 L HA 0.301 4.706 4.340 0.108 0.000 0.278 69 L C -0.607 176.276 176.870 0.022 0.000 1.022 69 L CA -0.954 53.935 54.840 0.083 0.000 0.854 69 L CB -0.018 42.088 42.059 0.078 0.000 1.226 69 L HN 0.362 8.665 8.230 0.122 0.000 0.429 70 T N 2.726 117.272 114.554 -0.013 0.000 0.541 70 T HA -0.385 3.929 4.350 -0.061 0.000 0.774 70 T C -0.042 174.619 174.700 -0.064 0.000 0.992 70 T CA 0.854 62.929 62.100 -0.042 0.000 4.077 70 T CB 0.408 69.263 68.868 -0.022 0.000 2.303 70 T HN 0.181 8.410 8.240 -0.019 0.000 0.398 71 K N 0.493 120.848 120.400 -0.074 0.000 2.286 71 K HA -0.368 3.882 4.320 -0.116 0.000 0.203 71 K C 0.982 177.538 176.600 -0.072 0.000 1.045 71 K CA 2.466 58.701 56.287 -0.086 0.000 0.935 71 K CB -0.138 32.319 32.500 -0.072 0.000 0.737 71 K HN 0.479 8.687 8.250 -0.069 0.000 0.460 72 T N -2.100 112.428 114.554 -0.044 0.000 2.624 72 T HA -0.276 4.062 4.350 -0.021 0.000 0.266 72 T C 0.547 175.231 174.700 -0.027 0.000 1.050 72 T CA 2.794 64.880 62.100 -0.023 0.000 1.163 72 T CB 0.262 69.128 68.868 -0.003 0.000 0.861 72 T HN -0.157 8.026 8.240 -0.037 0.035 0.443 73 V N -2.242 117.650 119.914 -0.038 0.000 2.604 73 V HA 0.216 4.322 4.120 -0.024 0.000 0.305 73 V C -2.024 173.938 176.094 -0.221 0.000 1.043 73 V CA -2.084 60.190 62.300 -0.043 0.000 0.888 73 V CB 1.548 33.415 31.823 0.073 0.000 0.995 73 V HN -0.381 7.793 8.190 -0.039 -0.008 0.429 74 K N 2.180 122.376 120.400 -0.340 0.000 3.073 74 K HA 0.092 3.599 4.320 -1.355 0.000 0.300 74 K C -0.886 175.364 176.600 -0.583 0.000 1.082 74 K CA -0.299 55.558 56.287 -0.716 0.000 0.803 74 K CB 2.887 35.102 32.500 -0.476 0.000 1.488 74 K HN -0.468 7.672 8.250 -0.184 0.000 0.372 75 D N -0.154 119.814 120.400 -0.721 0.000 2.097 75 D HA -0.170 4.364 4.640 -0.177 0.000 0.195 75 D C -0.481 175.732 176.300 -0.145 0.000 0.989 75 D CA 1.828 55.630 54.000 -0.329 0.000 0.827 75 D CB 0.324 40.978 40.800 -0.243 0.000 0.966 75 D HN 0.076 7.913 8.370 -0.890 0.000 0.456 76 A N -1.726 120.995 122.820 -0.164 0.000 2.562 76 A HA 0.180 4.452 4.320 -0.080 0.000 0.305 76 A C -0.969 176.556 177.584 -0.099 0.000 1.059 76 A CA -0.346 51.634 52.037 -0.095 0.000 0.835 76 A CB 1.218 20.187 19.000 -0.053 0.000 1.299 76 A HN -0.566 7.451 8.150 -0.221 0.000 0.392 77 V N -1.377 118.488 119.914 -0.082 0.000 3.164 77 V HA 0.115 4.184 4.120 -0.086 0.000 0.388 77 V C -0.367 175.697 176.094 -0.049 0.000 1.279 77 V CA 0.199 62.456 62.300 -0.073 0.000 1.426 77 V CB -1.893 29.889 31.823 -0.068 0.000 1.330 77 V HN 0.202 8.351 8.190 -0.070 0.000 0.511 78 Q N 1.791 121.563 119.800 -0.045 0.000 1.994 78 Q HA -0.216 4.108 4.340 -0.026 0.000 0.198 78 Q C 0.917 176.899 176.000 -0.029 0.000 0.976 78 Q CA 2.103 57.888 55.803 -0.031 0.000 0.828 78 Q CB 0.336 29.059 28.738 -0.026 0.000 0.894 78 Q HN -0.066 8.075 8.270 -0.052 0.098 0.432 79 K N -1.271 119.109 120.400 -0.034 0.000 2.107 79 K HA -0.065 4.241 4.320 -0.024 0.000 0.211 79 K C -0.348 176.231 176.600 -0.035 0.000 1.024 79 K CA -0.370 55.899 56.287 -0.030 0.000 0.953 79 K CB 0.499 32.982 32.500 -0.029 0.000 0.831 79 K HN 0.169 8.395 8.250 -0.040 0.000 0.454 80 N N -1.096 117.576 118.700 -0.046 0.000 2.568 80 N HA -0.200 4.500 4.740 -0.066 0.000 0.285 80 N C -1.955 173.531 175.510 -0.038 0.000 1.602 80 N CA 0.584 53.603 53.050 -0.052 0.000 1.043 80 N CB 0.301 38.756 38.487 -0.052 0.000 0.920 80 N HN 0.105 8.454 8.380 -0.052 0.000 0.467 81 S N 2.756 118.432 115.700 -0.041 0.000 2.789 81 S HA 0.287 4.744 4.470 -0.021 0.000 0.286 81 S C -1.171 173.409 174.600 -0.032 0.000 1.153 81 S CA 0.178 58.361 58.200 -0.029 0.000 1.084 81 S CB 0.052 63.237 63.200 -0.024 0.000 1.036 81 S HN 0.183 8.463 8.310 -0.050 0.000 0.484 82 E N 4.569 124.754 120.200 -0.025 0.000 2.390 82 E HA 0.189 4.522 4.350 -0.029 0.000 0.280 82 E C -1.350 175.247 176.600 -0.004 0.000 0.992 82 E CA 0.068 56.451 56.400 -0.029 0.000 0.790 82 E CB 1.576 31.242 29.700 -0.057 0.000 1.248 82 E HN 0.056 8.407 8.360 -0.015 0.000 0.447 83 K N 0.677 121.077 120.400 0.000 0.000 2.386 83 K HA 0.035 4.391 4.320 0.060 0.000 0.249 83 K C -1.531 175.108 176.600 0.066 0.000 1.055 83 K CA 0.098 56.410 56.287 0.042 0.000 0.930 83 K CB 0.694 33.213 32.500 0.032 0.000 1.230 83 K HN 0.148 8.389 8.250 -0.014 0.000 0.507 84 Y N -1.687 118.597 120.300 -0.025 0.000 2.621 84 Y HA 0.113 4.646 4.550 -0.028 0.000 0.334 84 Y C -0.230 175.656 175.900 -0.023 0.000 1.074 84 Y CA -1.860 56.225 58.100 -0.024 0.000 1.149 84 Y CB 2.190 40.638 38.460 -0.020 0.000 1.302 84 Y HN -0.293 8.104 8.280 0.194 0.000 0.501 85 L N 2.936 124.186 121.223 0.046 0.000 2.747 85 L HA -0.103 4.223 4.340 -0.024 0.000 0.286 85 L C -1.482 175.481 176.870 0.155 0.000 1.216 85 L CA 1.297 56.188 54.840 0.084 0.000 0.930 85 L CB 0.070 42.179 42.059 0.083 0.000 1.216 85 L HN 0.166 8.055 8.230 -0.568 0.000 0.486 86 S N 6.691 122.432 115.700 0.068 0.000 2.475 86 S HA 0.163 4.676 4.470 0.071 0.000 0.249 86 S C -1.352 173.270 174.600 0.036 0.000 1.298 86 S CA 0.337 58.569 58.200 0.054 0.000 1.125 86 S CB -0.400 62.819 63.200 0.032 0.000 1.054 86 S HN 0.330 8.658 8.310 0.030 0.000 0.484 87 E N 6.644 126.869 120.200 0.042 0.000 2.406 87 E HA 0.094 4.457 4.350 0.022 0.000 0.297 87 E C -2.102 174.515 176.600 0.027 0.000 0.917 87 E CA 0.128 56.545 56.400 0.029 0.000 0.795 87 E CB 1.960 31.676 29.700 0.026 0.000 1.285 87 E HN 0.220 8.614 8.360 0.057 0.000 0.400 88 L N 3.265 124.499 121.223 0.018 0.000 2.408 88 L HA 0.451 4.800 4.340 0.015 0.000 0.268 88 L C -0.950 175.926 176.870 0.010 0.000 0.986 88 L CA -0.546 54.301 54.840 0.013 0.000 0.820 88 L CB 0.484 42.548 42.059 0.009 0.000 1.303 88 L HN 0.233 8.472 8.230 0.015 0.000 0.411 89 A N 3.791 126.616 122.820 0.009 0.000 2.438 89 A HA 0.027 4.351 4.320 0.006 0.000 0.301 89 A C -1.957 175.631 177.584 0.006 0.000 1.101 89 A CA -0.514 51.527 52.037 0.007 0.000 0.621 89 A CB 1.144 20.149 19.000 0.008 0.000 1.350 89 A HN -0.137 8.018 8.150 0.009 0.000 0.496 90 E N 1.636 121.840 120.200 0.005 0.000 1.985 90 E HA -0.076 4.276 4.350 0.004 0.000 0.268 90 E C -0.026 176.578 176.600 0.006 0.000 1.219 90 E CA -0.023 56.379 56.400 0.005 0.000 0.942 90 E CB -0.209 29.493 29.700 0.004 0.000 1.045 90 E HN 0.028 8.391 8.360 0.005 0.000 0.413 91 Q N 5.628 125.431 119.800 0.006 0.000 2.432 91 Q HA 0.059 4.404 4.340 0.009 0.000 0.264 91 Q C -1.392 174.612 176.000 0.006 0.000 1.035 91 Q CA -1.847 53.960 55.803 0.007 0.000 0.908 91 Q CB -0.306 28.436 28.738 0.007 0.000 1.280 91 Q HN -0.161 8.112 8.270 0.005 0.000 0.455 92 P HA 0.073 4.496 4.420 0.006 0.000 0.280 92 P C -1.348 175.955 177.300 0.005 0.000 1.300 92 P CA 0.046 63.150 63.100 0.006 0.000 0.785 92 P CB -0.412 31.292 31.700 0.007 0.000 0.874 93 E N 4.586 124.789 120.200 0.004 0.000 2.454 93 E HA 0.089 4.441 4.350 0.004 0.000 0.315 93 E C -1.699 174.903 176.600 0.003 0.000 0.907 93 E CA 0.124 56.526 56.400 0.004 0.000 0.797 93 E CB 1.632 31.334 29.700 0.003 0.000 1.396 93 E HN 0.400 8.763 8.360 0.004 0.000 0.389 94 R N 1.518 122.019 120.500 0.003 0.000 2.710 94 R HA 0.602 4.944 4.340 0.002 0.000 0.270 94 R C -1.835 174.466 176.300 0.002 0.000 1.021 94 R CA -1.120 54.981 56.100 0.002 0.000 0.889 94 R CB 2.503 32.805 30.300 0.003 0.000 1.243 94 R HN 0.077 8.349 8.270 0.003 0.000 0.464 95 K N 1.942 122.343 120.400 0.002 0.000 2.792 95 K HA 0.206 4.527 4.320 0.002 0.000 0.264 95 K C -1.596 175.005 176.600 0.001 0.000 1.373 95 K CA -0.147 56.141 56.287 0.001 0.000 0.940 95 K CB 0.837 33.338 32.500 0.001 0.000 1.377 95 K HN 0.565 8.816 8.250 0.002 0.000 0.527 96 I N 1.688 122.258 120.570 0.001 0.000 3.246 96 I HA 0.144 4.314 4.170 0.001 0.000 0.280 96 I C -0.951 175.167 176.117 0.000 0.000 1.239 96 I CA 1.078 62.378 61.300 0.001 0.000 1.336 96 I CB 1.105 39.105 38.000 0.001 0.000 1.383 96 I HN 0.451 8.662 8.210 0.001 0.000 0.617 97 T N 3.023 117.578 114.554 0.000 0.000 2.827 97 T HA 0.306 4.656 4.350 -0.000 0.000 0.328 97 T C -1.953 172.747 174.700 -0.000 0.000 1.598 97 T CA -0.608 61.492 62.100 -0.000 0.000 1.043 97 T CB 0.749 69.617 68.868 -0.000 0.000 1.447 97 T HN 0.160 8.401 8.240 0.000 0.000 0.491 98 R N 1.119 121.618 120.500 -0.001 0.000 3.062 98 R HA 0.260 4.600 4.340 -0.001 0.000 0.279 98 R C -2.405 173.894 176.300 -0.002 0.000 1.003 98 R CA -0.668 55.431 56.100 -0.001 0.000 0.872 98 R CB 2.069 32.368 30.300 -0.001 0.000 1.280 98 R HN 0.879 9.149 8.270 -0.001 0.000 0.516 99 N N 0.130 118.829 118.700 -0.003 0.000 4.455 99 N HA 0.199 4.936 4.740 -0.004 0.000 0.204 99 N C -2.313 173.194 175.510 -0.005 0.000 1.182 99 N CA -0.769 52.278 53.050 -0.004 0.000 0.916 99 N CB 1.765 40.250 38.487 -0.004 0.000 1.543 99 N HN 0.315 8.694 8.380 -0.003 0.000 0.536 100 Q N -1.168 118.628 119.800 -0.007 0.000 2.776 100 Q HA 0.605 4.941 4.340 -0.008 0.000 0.289 100 Q C -2.289 173.703 176.000 -0.013 0.000 0.912 100 Q CA -0.491 55.307 55.803 -0.009 0.000 0.789 100 Q CB 2.351 31.084 28.738 -0.008 0.000 1.498 100 Q HN 0.834 9.099 8.270 -0.008 0.000 0.408 101 K N -0.337 120.053 120.400 -0.017 0.000 2.735 101 K HA 0.785 5.087 4.320 -0.030 0.000 0.295 101 K C -2.105 174.474 176.600 -0.035 0.000 1.052 101 K CA -0.822 55.449 56.287 -0.026 0.000 0.853 101 K CB 2.065 34.551 32.500 -0.024 0.000 1.535 101 K HN 0.457 8.698 8.250 -0.015 0.000 0.383 102 R N -0.427 120.039 120.500 -0.056 0.000 2.833 102 R HA 0.332 4.641 4.340 -0.052 0.000 0.259 102 R C -2.112 174.104 176.300 -0.140 0.000 1.047 102 R CA -0.775 55.278 56.100 -0.079 0.000 0.916 102 R CB 1.888 32.141 30.300 -0.078 0.000 1.259 102 R HN 0.489 8.722 8.270 -0.061 0.000 0.482 103 K N 2.383 122.694 120.400 -0.148 0.000 2.557 103 K HA 0.317 4.445 4.320 -0.321 0.000 0.261 103 K C -2.066 174.469 176.600 -0.107 0.000 0.932 103 K CA -0.657 55.517 56.287 -0.188 0.000 0.829 103 K CB 2.504 34.952 32.500 -0.086 0.000 1.358 103 K HN 0.719 8.914 8.250 -0.091 0.000 0.430 104 H N -0.630 118.443 119.070 0.004 0.000 3.017 104 H HA 0.571 5.129 4.556 0.004 0.000 0.346 104 H C -2.026 173.304 175.328 0.005 0.000 1.286 104 H CA -1.029 55.021 56.048 0.004 0.000 1.120 104 H CB 3.359 33.123 29.762 0.004 0.000 1.860 104 H HN 0.496 8.623 8.280 -0.256 0.000 0.542 105 D N -1.351 119.167 120.400 0.198 0.000 2.807 105 D HA 0.200 4.914 4.640 0.123 0.000 0.279 105 D C -1.769 174.558 176.300 0.045 0.000 1.247 105 D CA -0.676 53.388 54.000 0.108 0.000 0.749 105 D CB 2.924 43.773 40.800 0.083 0.000 1.264 105 D HN 0.509 8.972 8.370 0.154 0.000 0.421 106 E N -0.242 119.974 120.200 0.028 0.000 2.354 106 E HA 0.326 4.687 4.350 0.018 0.000 0.283 106 E C -1.398 175.214 176.600 0.021 0.000 0.938 106 E CA -1.042 55.367 56.400 0.015 0.000 0.777 106 E CB 2.363 32.060 29.700 -0.005 0.000 1.222 106 E HN 0.490 8.870 8.360 0.032 0.000 0.423 107 I N 0.759 121.343 120.570 0.025 0.000 3.322 107 I HA 0.525 4.718 4.170 0.037 0.000 0.296 107 I C -1.252 174.889 176.117 0.039 0.000 1.101 107 I CA -0.111 61.210 61.300 0.035 0.000 1.166 107 I CB 1.148 39.170 38.000 0.037 0.000 1.475 107 I HN 0.190 8.414 8.210 0.022 0.000 0.665 108 N N -1.346 117.391 118.700 0.062 0.000 3.265 108 N HA 0.350 5.128 4.740 0.063 0.000 0.235 108 N C -1.801 173.791 175.510 0.136 0.000 1.343 108 N CA -0.654 52.437 53.050 0.068 0.000 0.904 108 N CB 1.800 40.304 38.487 0.029 0.000 1.492 108 N HN 0.764 9.193 8.380 0.082 0.000 0.504 109 H N -0.834 118.238 119.070 0.003 0.000 2.969 109 H HA 0.192 4.750 4.556 0.005 0.000 0.304 109 H C -2.309 173.022 175.328 0.005 0.000 1.400 109 H CA -0.126 55.924 56.048 0.004 0.000 1.182 109 H CB 1.612 31.376 29.762 0.004 0.000 1.865 109 H HN 0.131 8.475 8.280 0.108 0.000 0.512 110 V N 2.478 122.416 119.914 0.040 0.000 2.971 110 V HA 0.338 4.515 4.120 0.095 0.000 0.309 110 V C -1.938 174.245 176.094 0.148 0.000 1.130 110 V CA -0.330 62.012 62.300 0.070 0.000 0.964 110 V CB 2.315 34.127 31.823 -0.019 0.000 1.029 110 V HN 0.314 8.320 8.190 -0.306 0.000 0.427 111 Q N 4.652 124.520 119.800 0.113 0.000 2.462 111 Q HA 0.375 4.779 4.340 0.106 0.000 0.285 111 Q C -1.572 174.467 176.000 0.065 0.000 1.035 111 Q CA -0.747 55.117 55.803 0.102 0.000 0.799 111 Q CB 2.962 31.764 28.738 0.105 0.000 1.452 111 Q HN 0.112 8.432 8.270 0.083 0.000 0.404 112 K N 1.218 121.656 120.400 0.063 0.000 2.598 112 K HA 0.543 4.896 4.320 0.055 0.000 0.271 112 K C -1.902 174.743 176.600 0.076 0.000 0.947 112 K CA -0.275 56.050 56.287 0.063 0.000 0.854 112 K CB 2.092 34.628 32.500 0.060 0.000 1.401 112 K HN 0.506 8.796 8.250 0.066 0.000 0.415 113 T N 2.662 117.266 114.554 0.083 0.000 2.816 113 T HA 0.416 4.838 4.350 0.120 0.000 0.299 113 T C -1.904 172.886 174.700 0.149 0.000 1.230 113 T CA -0.122 62.028 62.100 0.084 0.000 1.007 113 T CB 1.319 70.190 68.868 0.005 0.000 1.289 113 T HN 0.186 8.472 8.240 0.076 0.000 0.508 114 Y N -0.855 119.449 120.300 0.006 0.000 2.728 114 Y HA 0.472 5.025 4.550 0.005 0.000 0.330 114 Y C -2.540 173.362 175.900 0.004 0.000 1.234 114 Y CA -0.601 57.502 58.100 0.005 0.000 1.070 114 Y CB 1.136 39.598 38.460 0.004 0.000 1.300 114 Y HN 0.291 8.465 8.280 -0.175 0.000 0.467 115 A N 0.120 123.026 122.820 0.143 0.000 2.515 115 A HA 0.091 4.253 4.320 -0.263 0.000 0.298 115 A C -1.729 175.989 177.584 0.223 0.000 1.059 115 A CA -0.771 51.267 52.037 0.001 0.000 0.698 115 A CB 1.393 20.387 19.000 -0.010 0.000 1.289 115 A HN -0.064 8.313 8.150 0.379 0.000 0.404 116 E N 1.618 121.902 120.200 0.140 0.000 2.146 116 E HA 0.211 4.685 4.350 0.206 0.000 0.282 116 E C -0.620 176.027 176.600 0.079 0.000 0.989 116 E CA -0.223 56.274 56.400 0.161 0.000 0.799 116 E CB 0.705 30.504 29.700 0.165 0.000 1.088 116 E HN 0.187 8.565 8.360 0.030 0.000 0.397 117 M N 2.686 122.327 119.600 0.069 0.000 2.494 117 M HA 0.372 4.873 4.480 0.035 0.000 0.300 117 M C -0.268 176.052 176.300 0.033 0.000 1.189 117 M CA -0.805 54.520 55.300 0.042 0.000 0.982 117 M CB 0.959 33.581 32.600 0.037 0.000 1.534 117 M HN 0.180 8.517 8.290 0.078 0.000 0.488 118 D N 0.890 121.304 120.400 0.023 0.000 2.382 118 D HA 0.074 4.726 4.640 0.020 0.000 0.245 118 D C -1.005 175.305 176.300 0.016 0.000 1.120 118 D CA -1.506 52.505 54.000 0.018 0.000 0.890 118 D CB 0.998 41.806 40.800 0.013 0.000 1.201 118 D HN 0.005 8.387 8.370 0.020 0.000 0.433 119 P HA 0.014 4.441 4.420 0.011 0.000 0.209 119 P C -0.522 176.784 177.300 0.008 0.000 1.203 119 P CA 0.436 63.542 63.100 0.011 0.000 0.916 119 P CB 0.743 32.449 31.700 0.010 0.000 0.763 120 T N -2.895 111.663 114.554 0.007 0.000 2.957 120 T HA 0.118 4.471 4.350 0.006 0.000 0.336 120 T C -2.350 172.353 174.700 0.006 0.000 1.462 120 T CA -0.308 61.795 62.100 0.006 0.000 1.073 120 T CB 0.845 69.716 68.868 0.005 0.000 1.319 120 T HN -0.566 7.679 8.240 0.008 0.000 0.485 121 T N 2.820 117.377 114.554 0.005 0.000 2.868 121 T HA 0.770 5.123 4.350 0.004 0.000 0.306 121 T C -2.356 172.346 174.700 0.004 0.000 1.224 121 T CA -0.406 61.697 62.100 0.004 0.000 1.012 121 T CB 1.036 69.907 68.868 0.005 0.000 1.221 121 T HN 0.370 8.612 8.240 0.005 0.000 0.499 122 A N 1.391 124.213 122.820 0.003 0.000 2.456 122 A HA 0.759 5.081 4.320 0.003 0.000 0.294 122 A C -2.152 175.434 177.584 0.002 0.000 1.057 122 A CA -0.303 51.736 52.037 0.003 0.000 0.623 122 A CB 0.475 19.476 19.000 0.003 0.000 1.338 122 A HN 0.629 8.781 8.150 0.003 0.000 0.464 123 A N -1.053 121.769 122.820 0.002 0.000 2.468 123 A HA 0.272 4.594 4.320 0.002 0.000 0.270 123 A C -0.438 177.147 177.584 0.002 0.000 1.217 123 A CA -0.347 51.691 52.037 0.002 0.000 0.908 123 A CB 0.526 19.527 19.000 0.002 0.000 1.423 123 A HN -0.037 8.115 8.150 0.002 0.000 0.459 124 L N -3.888 117.336 121.223 0.002 0.000 2.613 124 L HA 0.772 5.113 4.340 0.001 0.000 0.200 124 L C -0.242 176.629 176.870 0.001 0.000 1.467 124 L CA -0.202 54.639 54.840 0.001 0.000 2.933 124 L CB 0.602 42.661 42.059 0.001 0.000 2.750 124 L HN 0.481 8.711 8.230 0.001 0.000 0.990 125 E N -0.972 119.228 120.200 0.001 0.000 3.386 125 E HA 0.084 4.435 4.350 0.001 0.000 0.370 125 E C -2.045 174.556 176.600 0.001 0.000 1.006 125 E CA -0.377 56.024 56.400 0.001 0.000 0.812 125 E CB 1.743 31.443 29.700 0.001 0.000 1.301 125 E HN 0.148 8.509 8.360 0.001 0.000 0.460 126 K N 4.218 124.618 120.400 0.001 0.000 2.098 126 K HA 0.379 4.700 4.320 0.001 0.000 0.257 126 K C -1.251 175.349 176.600 0.001 0.000 0.999 126 K CA -0.015 56.272 56.287 0.001 0.000 0.924 126 K CB 1.607 34.107 32.500 0.001 0.000 1.028 126 K HN 0.266 8.516 8.250 0.001 0.000 0.466 127 E N 1.351 121.551 120.200 0.001 0.000 2.432 127 E HA 0.277 4.628 4.350 0.001 0.000 0.279 127 E C -1.964 174.636 176.600 0.001 0.000 1.099 127 E CA -1.023 55.377 56.400 0.001 0.000 0.859 127 E CB 1.942 31.642 29.700 0.001 0.000 1.402 127 E HN 0.808 9.168 8.360 0.001 0.000 0.451 128 S N -0.373 115.327 115.700 0.001 0.000 2.636 128 S HA 0.319 4.790 4.470 0.001 0.000 0.266 128 S C -1.799 172.801 174.600 0.000 0.000 1.147 128 S CA 0.179 58.379 58.200 0.000 0.000 0.815 128 S CB 1.181 64.382 63.200 0.000 0.000 1.119 128 S HN 0.350 8.660 8.310 0.001 0.000 0.470 129 G N 0.937 109.737 108.800 0.000 0.000 2.720 129 G HA2 0.356 4.316 3.960 0.000 0.000 0.295 129 G HA3 0.356 4.316 3.960 0.000 0.000 0.295 129 G C -2.270 172.631 174.900 0.000 0.000 1.437 129 G CA -0.021 45.080 45.100 0.000 0.000 0.886 129 G HN -0.013 8.277 8.290 0.000 0.000 0.509 130 P HA 0.506 4.927 4.420 0.000 0.000 0.293 130 P C -1.236 176.064 177.300 0.000 0.000 1.298 130 P CA -0.545 62.555 63.100 0.000 0.000 0.757 130 P CB 1.419 33.119 31.700 0.000 0.000 1.262 131 S N -2.495 113.205 115.700 0.000 0.000 3.472 131 S HA 0.147 4.617 4.470 0.000 0.000 0.247 131 S C 0.043 174.643 174.600 0.000 0.000 1.084 131 S CA 0.447 58.647 58.200 0.000 0.000 0.795 131 S CB -0.110 63.090 63.200 0.000 0.000 0.892 131 S HN 0.219 8.529 8.310 0.000 0.000 0.513 132 S N 1.202 116.902 115.700 0.000 0.000 2.540 132 S HA 0.168 4.638 4.470 0.000 0.000 0.272 132 S C 0.714 175.314 174.600 0.000 0.000 1.357 132 S CA 1.263 59.463 58.200 0.000 0.000 1.011 132 S CB 0.196 63.397 63.200 0.000 0.000 0.852 132 S HN 0.103 8.413 8.310 0.000 0.000 0.535 133 G N 0.000 108.800 108.800 0.000 0.000 5.446 133 G HA2 0.000 nan 3.960 nan 0.000 0.244 133 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 133 G CA 0.000 45.100 45.100 0.000 0.000 0.502 133 G HN 0.000 8.290 8.290 0.000 0.000 0.925