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 2kjz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTHPDFTILY VDNPPASTQF YKALLGVDPV ESSPTFSLFV LANGMKLGLW DATA SEQUENCE SRHTVEPKAS VTGGGGELAF RVENDAQVDE TFAGWKASGV AMLQQPAKME DATA SEQUENCE FGYTFTAADP DSHRLRVYAF AG 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 M HA 0.000 4.388 4.480 -0.154 0.000 0.227 1 M C 0.000 176.140 176.300 -0.267 0.000 1.140 1 M CA 0.000 55.196 55.300 -0.173 0.000 0.988 1 M CB 0.000 32.557 32.600 -0.072 0.000 1.302 2 T N 4.575 118.991 114.554 -0.230 0.000 2.743 2 T HA 0.183 4.484 4.350 -0.081 0.000 0.293 2 T C -0.738 173.816 174.700 -0.243 0.000 0.945 2 T CA 0.573 62.577 62.100 -0.160 0.000 1.030 2 T CB 0.527 69.356 68.868 -0.066 0.000 0.912 2 T HN -0.167 7.965 8.240 -0.180 0.000 0.483 3 H N 6.722 125.799 119.070 0.011 0.000 2.552 3 H HA 0.246 4.809 4.556 0.011 0.000 0.311 3 H C -1.551 173.792 175.328 0.026 0.000 1.071 3 H CA -2.437 53.620 56.048 0.015 0.000 1.307 3 H CB 0.747 30.517 29.762 0.013 0.000 1.416 3 H HN 0.190 8.529 8.280 0.098 0.000 0.464 4 P HA 0.084 4.570 4.420 0.111 0.000 0.291 4 P C -1.187 176.185 177.300 0.120 0.000 1.340 4 P CA -0.321 62.839 63.100 0.101 0.000 0.799 4 P CB 0.693 32.424 31.700 0.052 0.000 0.917 5 D N 1.835 122.317 120.400 0.137 0.000 2.342 5 D HA -0.100 4.597 4.640 0.095 0.000 0.221 5 D C -1.699 174.706 176.300 0.176 0.000 1.101 5 D CA 0.010 54.080 54.000 0.117 0.000 0.837 5 D CB 0.507 41.350 40.800 0.072 0.000 0.938 5 D HN 0.496 8.953 8.370 0.146 0.000 0.508 6 F N 0.807 120.763 119.950 0.010 0.000 2.507 6 F HA 0.677 5.434 4.527 -0.008 -0.235 0.328 6 F C -1.146 174.656 175.800 0.005 0.000 1.136 6 F CA -2.131 55.868 58.000 -0.001 0.000 0.930 6 F CB 2.185 41.182 39.000 -0.006 0.000 1.166 6 F HN -0.689 7.649 8.300 0.234 0.102 0.436 7 T N 7.752 122.477 114.554 0.285 0.000 2.841 7 T HA 0.394 4.711 4.350 -0.055 0.000 0.283 7 T C -1.711 172.992 174.700 0.005 0.000 1.000 7 T CA -2.306 59.823 62.100 0.049 0.000 0.977 7 T CB 2.095 71.001 68.868 0.064 0.000 0.979 7 T HN 0.573 9.094 8.240 0.467 0.000 0.446 8 I N 6.467 126.973 120.570 -0.107 0.000 2.433 8 I HA 0.145 4.435 4.170 -0.052 -0.151 0.292 8 I C -1.003 175.112 176.117 -0.004 0.000 1.001 8 I CA -1.222 60.039 61.300 -0.065 0.000 1.119 8 I CB 2.072 40.053 38.000 -0.033 0.000 1.289 8 I HN 0.324 8.472 8.210 -0.105 0.000 0.438 9 L N 7.070 128.239 121.223 -0.090 0.000 2.305 9 L HA 0.343 4.682 4.340 -0.001 0.000 0.284 9 L C -1.430 175.355 176.870 -0.142 0.000 1.013 9 L CA -1.319 53.405 54.840 -0.193 0.000 0.819 9 L CB 1.794 43.540 42.059 -0.523 0.000 1.227 9 L HN 0.447 8.582 8.230 -0.158 0.000 0.417 10 Y N 2.193 122.445 120.300 -0.080 0.000 2.480 10 Y HA 0.555 5.380 4.550 0.048 -0.247 0.341 10 Y C -0.642 175.368 175.900 0.184 0.000 1.031 10 Y CA -3.260 54.862 58.100 0.036 0.000 1.295 10 Y CB -1.248 37.208 38.460 -0.006 0.000 1.162 10 Y HN 0.373 8.910 8.280 0.428 0.000 0.523 11 V N -2.177 117.799 119.914 0.103 0.000 3.096 11 V HA 0.341 4.528 4.120 0.112 0.000 0.319 11 V C -1.221 174.939 176.094 0.110 0.000 1.103 11 V CA -3.115 59.249 62.300 0.107 0.000 1.016 11 V CB 3.087 34.972 31.823 0.104 0.000 1.090 11 V HN -0.338 7.932 8.190 0.134 0.000 0.449 12 D N 0.962 121.411 120.400 0.082 0.000 2.527 12 D HA -0.007 4.717 4.640 0.140 0.000 0.249 12 D C -0.238 176.140 176.300 0.129 0.000 1.029 12 D CA 2.022 56.083 54.000 0.102 0.000 0.951 12 D CB 2.002 42.829 40.800 0.045 0.000 1.093 12 D HN 0.203 8.915 8.370 0.049 -0.313 0.464 13 N N -1.492 117.260 118.700 0.086 0.000 2.609 13 N HA 0.397 5.201 4.740 0.107 0.000 0.234 13 N C -1.234 174.334 175.510 0.098 0.000 1.001 13 N CA -3.482 49.619 53.050 0.086 0.000 0.926 13 N CB 0.221 38.736 38.487 0.047 0.000 1.130 13 N HN -0.777 7.777 8.380 0.056 -0.141 0.510 14 P HA -0.082 4.398 4.420 0.100 0.000 0.217 14 P C -1.091 176.272 177.300 0.104 0.000 1.162 14 P CA 3.167 66.333 63.100 0.109 0.000 0.901 14 P CB -1.743 30.027 31.700 0.118 0.000 0.793 15 P HA -0.219 4.253 4.420 0.086 0.000 0.214 15 P C 1.275 178.634 177.300 0.098 0.000 1.169 15 P CA 3.279 66.430 63.100 0.086 0.000 0.908 15 P CB -0.775 30.965 31.700 0.068 0.000 0.791 16 A N -4.408 118.466 122.820 0.089 0.000 1.930 16 A HA -0.151 4.225 4.320 0.092 0.000 0.217 16 A C 2.549 180.221 177.584 0.147 0.000 1.175 16 A CA 2.812 54.905 52.037 0.093 0.000 0.627 16 A CB -0.776 18.255 19.000 0.052 0.000 0.815 16 A HN -0.211 7.986 8.150 0.077 0.000 0.443 17 S N -1.934 113.859 115.700 0.155 0.000 2.436 17 S HA -0.148 4.457 4.470 0.226 0.000 0.228 17 S C 1.709 176.549 174.600 0.400 0.000 1.014 17 S CA 3.487 61.836 58.200 0.247 0.000 0.950 17 S CB -0.050 63.261 63.200 0.184 0.000 0.784 17 S HN -0.371 7.989 8.310 0.124 0.024 0.504 18 T N 4.750 119.468 114.554 0.273 0.000 2.937 18 T HA -0.170 4.411 4.350 0.385 0.000 0.260 18 T C 1.909 176.749 174.700 0.234 0.000 1.051 18 T CA 4.644 66.916 62.100 0.288 0.000 1.141 18 T CB -0.139 68.847 68.868 0.196 0.000 0.879 18 T HN -0.007 8.322 8.240 0.200 0.031 0.459 19 Q N 1.174 121.079 119.800 0.176 0.000 2.167 19 Q HA -0.269 4.110 4.340 0.065 0.000 0.202 19 Q C 1.703 177.758 176.000 0.092 0.000 0.970 19 Q CA 2.684 58.550 55.803 0.106 0.000 0.855 19 Q CB -0.565 28.228 28.738 0.090 0.000 0.911 19 Q HN -0.423 7.952 8.270 0.175 0.000 0.438 20 F N 2.336 122.304 119.950 0.030 0.000 2.102 20 F HA -0.394 4.083 4.527 -0.083 0.000 0.298 20 F C 1.489 177.210 175.800 -0.131 0.000 1.105 20 F CA 3.638 61.606 58.000 -0.054 0.000 1.239 20 F CB 0.024 38.995 39.000 -0.048 0.000 0.991 20 F HN -0.539 7.858 8.300 0.330 0.101 0.474 21 Y N -2.680 117.605 120.300 -0.025 0.000 2.352 21 Y HA -0.445 3.935 4.550 -0.283 0.000 0.292 21 Y C 2.188 177.857 175.900 -0.385 0.000 1.136 21 Y CA 3.862 61.840 58.100 -0.203 0.000 1.227 21 Y CB -0.405 38.041 38.460 -0.023 0.000 0.991 21 Y HN -0.498 8.086 8.280 0.507 0.000 0.545 22 K N 0.478 120.770 120.400 -0.180 0.000 2.009 22 K HA -0.374 3.900 4.320 -0.316 -0.144 0.210 22 K C 2.160 178.650 176.600 -0.185 0.000 1.049 22 K CA 3.504 59.667 56.287 -0.207 0.000 0.929 22 K CB -0.142 32.302 32.500 -0.093 0.000 0.714 22 K HN -0.175 7.936 8.250 -0.047 0.112 0.440 23 A N -2.386 120.320 122.820 -0.189 0.000 1.975 23 A HA -0.076 4.177 4.320 -0.111 0.000 0.215 23 A C 1.595 179.054 177.584 -0.208 0.000 1.170 23 A CA 2.203 54.138 52.037 -0.169 0.000 0.656 23 A CB -0.425 18.484 19.000 -0.152 0.000 0.821 23 A HN -0.741 7.292 8.150 -0.194 0.000 0.449 24 L N -1.379 119.606 121.223 -0.397 0.000 1.989 24 L HA -0.250 3.823 4.340 -0.445 0.000 0.211 24 L C 1.486 178.335 176.870 -0.036 0.000 1.071 24 L CA 2.808 57.378 54.840 -0.450 0.000 0.749 24 L CB 0.232 41.722 42.059 -0.949 0.000 0.890 24 L HN -0.507 7.356 8.230 -0.497 0.068 0.431 25 L N -4.792 116.411 121.223 -0.033 0.000 2.102 25 L HA -0.052 4.466 4.340 0.296 0.000 0.202 25 L C 0.857 177.746 176.870 0.031 0.000 1.076 25 L CA 1.441 56.335 54.840 0.090 0.000 0.761 25 L CB 0.471 42.520 42.059 -0.017 0.000 0.921 25 L HN -0.297 7.831 8.230 -0.169 0.000 0.444 26 G N -2.237 106.528 108.800 -0.058 0.000 2.226 26 G HA2 -0.272 3.708 3.960 -0.057 0.000 0.176 26 G HA3 -0.272 3.682 3.960 -0.010 0.000 0.176 26 G C -1.033 173.826 174.900 -0.069 0.000 1.042 26 G CA -0.310 44.762 45.100 -0.047 0.000 0.732 26 G HN -0.403 7.815 8.290 -0.120 0.000 0.494 27 V N -7.776 112.055 119.914 -0.139 0.000 3.155 27 V HA 0.426 4.502 4.120 -0.073 0.000 0.313 27 V C -2.530 173.476 176.094 -0.147 0.000 1.162 27 V CA -3.633 58.582 62.300 -0.142 0.000 1.048 27 V CB 3.186 34.889 31.823 -0.200 0.000 1.092 27 V HN -0.717 7.358 8.190 -0.192 0.000 0.447 28 D N -0.772 119.591 120.400 -0.061 0.000 2.646 28 D HA 0.399 5.022 4.640 -0.028 0.000 0.245 28 D C -1.938 174.427 176.300 0.108 0.000 1.099 28 D CA -3.531 50.468 54.000 -0.002 0.000 0.849 28 D CB 3.163 43.969 40.800 0.010 0.000 1.448 28 D HN 0.077 8.433 8.370 -0.024 0.000 0.489 29 P HA -0.012 4.769 4.420 0.410 -0.115 0.269 29 P C -0.518 176.848 177.300 0.109 0.000 1.263 29 P CA -0.436 62.820 63.100 0.259 0.000 0.813 29 P CB 0.478 32.318 31.700 0.234 0.000 0.868 30 V N 4.151 124.112 119.914 0.079 0.000 2.407 30 V HA -0.216 3.923 4.120 0.032 0.000 0.248 30 V C -0.268 175.833 176.094 0.012 0.000 1.055 30 V CA 1.595 63.912 62.300 0.029 0.000 1.049 30 V CB 0.704 32.531 31.823 0.005 0.000 0.662 30 V HN -0.085 8.171 8.190 0.110 0.000 0.455 31 E N -1.133 119.065 120.200 -0.004 0.000 2.227 31 E HA 0.390 4.751 4.350 0.019 0.000 0.268 31 E C -1.732 174.872 176.600 0.007 0.000 0.907 31 E CA -1.563 54.842 56.400 0.008 0.000 0.786 31 E CB 3.071 32.781 29.700 0.016 0.000 1.191 31 E HN -0.358 7.987 8.360 -0.024 0.000 0.411 32 S N 0.810 116.536 115.700 0.043 0.000 2.552 32 S HA 0.234 4.712 4.470 0.013 0.000 0.272 32 S C -1.334 173.319 174.600 0.089 0.000 1.150 32 S CA -0.661 57.568 58.200 0.048 0.000 0.849 32 S CB 2.831 66.056 63.200 0.042 0.000 1.113 32 S HN 0.157 8.499 8.310 0.053 0.000 0.458 33 S N 0.415 116.183 115.700 0.113 0.000 2.579 33 S HA 0.505 5.027 4.470 0.087 0.000 0.272 33 S C -0.905 173.765 174.600 0.116 0.000 1.141 33 S CA -2.181 56.091 58.200 0.120 0.000 0.843 33 S CB 0.519 63.815 63.200 0.160 0.000 1.122 33 S HN 0.289 8.658 8.310 0.098 0.000 0.468 34 P HA -0.126 4.352 4.420 0.097 0.000 0.218 34 P C -0.008 177.384 177.300 0.154 0.000 1.146 34 P CA 2.191 65.358 63.100 0.111 0.000 0.813 34 P CB 0.336 32.094 31.700 0.096 0.000 0.778 35 T N -4.630 110.031 114.554 0.177 0.000 3.231 35 T HA 0.095 4.591 4.350 0.244 0.000 0.292 35 T C -2.318 172.539 174.700 0.262 0.000 1.001 35 T CA -1.162 61.065 62.100 0.211 0.000 0.920 35 T CB 0.236 69.206 68.868 0.170 0.000 1.140 35 T HN -0.489 7.807 8.240 0.162 0.042 0.525 36 F N 0.010 119.980 119.950 0.034 0.000 2.713 36 F HA 0.678 5.358 4.527 0.023 -0.139 0.311 36 F C -3.254 172.529 175.800 -0.028 0.000 1.141 36 F CA -1.078 56.913 58.000 -0.015 0.000 0.939 36 F CB 3.892 42.823 39.000 -0.115 0.000 1.325 36 F HN -0.547 7.771 8.300 0.216 0.112 0.453 37 S N 0.419 115.606 115.700 -0.855 0.000 2.570 37 S HA 0.364 4.646 4.470 -0.313 0.000 0.270 37 S C -2.601 171.374 174.600 -1.042 0.000 1.149 37 S CA -0.948 56.875 58.200 -0.629 0.000 0.837 37 S CB 2.685 65.703 63.200 -0.304 0.000 1.124 37 S HN 0.397 7.723 8.310 -1.640 0.000 0.465 38 L N 2.320 123.157 121.223 -0.644 0.000 2.543 38 L HA 0.596 4.534 4.340 -0.892 -0.133 0.265 38 L C -2.843 173.749 176.870 -0.462 0.000 0.945 38 L CA -0.017 54.443 54.840 -0.632 0.000 0.869 38 L CB 3.532 45.439 42.059 -0.253 0.000 1.294 38 L HN 0.490 8.497 8.230 -0.372 0.000 0.405 39 F N 2.238 122.101 119.950 -0.145 0.000 2.578 39 F HA 0.495 4.964 4.527 -0.096 0.000 0.311 39 F C -2.463 173.258 175.800 -0.131 0.000 1.094 39 F CA -2.261 55.675 58.000 -0.107 0.000 0.923 39 F CB 2.209 41.172 39.000 -0.061 0.000 1.230 39 F HN 0.708 8.290 8.300 -1.198 0.000 0.450 40 V N 1.257 121.210 119.914 0.066 0.000 2.448 40 V HA 0.123 4.211 4.120 -0.053 0.000 0.295 40 V C -0.605 175.508 176.094 0.033 0.000 1.025 40 V CA -0.679 61.612 62.300 -0.016 0.000 0.859 40 V CB 0.976 32.749 31.823 -0.083 0.000 0.988 40 V HN 0.342 8.585 8.190 0.088 0.000 0.431 41 L N 5.724 126.966 121.223 0.031 0.000 2.357 41 L HA 0.235 4.595 4.340 0.034 0.000 0.273 41 L C 1.615 178.491 176.870 0.009 0.000 1.080 41 L CA -1.260 53.598 54.840 0.030 0.000 0.803 41 L CB 1.347 43.427 42.059 0.035 0.000 1.174 41 L HN 0.246 8.485 8.230 0.014 0.000 0.443 42 A N 4.226 127.051 122.820 0.008 0.000 2.216 42 A HA -0.192 4.128 4.320 -0.000 0.000 0.214 42 A C 0.853 178.439 177.584 0.003 0.000 1.160 42 A CA 2.483 54.523 52.037 0.003 0.000 0.725 42 A CB -1.143 17.859 19.000 0.004 0.000 0.784 42 A HN 0.671 8.827 8.150 0.011 0.000 0.472 43 N N -2.084 116.620 118.700 0.006 0.000 2.453 43 N HA -0.133 4.610 4.740 0.006 0.000 0.183 43 N C 0.314 175.825 175.510 0.002 0.000 1.041 43 N CA 0.861 53.915 53.050 0.006 0.000 0.900 43 N CB -0.087 38.405 38.487 0.008 0.000 0.961 43 N HN 0.170 8.496 8.380 0.009 0.060 0.443 44 G N -2.375 106.424 108.800 -0.001 0.000 2.131 44 G HA2 -0.350 3.604 3.960 -0.011 0.000 0.223 44 G HA3 -0.350 3.607 3.960 -0.006 0.000 0.223 44 G C -0.929 173.969 174.900 -0.004 0.000 0.990 44 G CA 0.169 45.266 45.100 -0.006 0.000 0.671 44 G HN -0.257 7.868 8.290 -0.001 0.165 0.521 45 M N -4.608 114.992 119.600 0.001 0.000 2.811 45 M HA 0.435 5.012 4.480 0.017 -0.087 0.303 45 M C -1.934 174.359 176.300 -0.011 0.000 1.227 45 M CA -1.684 53.623 55.300 0.011 0.000 0.874 45 M CB 3.129 35.745 32.600 0.027 0.000 1.681 45 M HN -0.921 7.328 8.290 0.003 0.043 0.500 46 K N -0.988 119.407 120.400 -0.008 0.000 2.464 46 K HA 0.384 4.624 4.320 -0.135 0.000 0.253 46 K C -2.613 174.000 176.600 0.022 0.000 0.933 46 K CA -0.463 55.742 56.287 -0.137 0.000 0.801 46 K CB 4.181 36.435 32.500 -0.411 0.000 1.271 46 K HN 0.145 8.426 8.250 0.052 0.000 0.430 47 L N 5.356 126.555 121.223 -0.039 0.000 2.476 47 L HA 0.943 5.688 4.340 0.257 -0.251 0.269 47 L C -2.296 174.440 176.870 -0.223 0.000 0.965 47 L CA -1.583 53.308 54.840 0.085 0.000 0.845 47 L CB 4.418 46.607 42.059 0.218 0.000 1.259 47 L HN 0.426 8.550 8.230 -0.177 0.000 0.403 48 G N 2.794 111.629 108.800 0.057 0.000 2.461 48 G HA2 0.798 4.514 3.960 -0.587 0.000 0.329 48 G HA3 0.798 4.798 3.960 0.067 0.000 0.329 48 G C -2.491 172.123 174.900 -0.477 0.000 1.170 48 G CA -1.985 42.964 45.100 -0.252 0.000 0.935 48 G HN 0.636 9.084 8.290 0.263 0.000 0.492 49 L N 0.123 120.943 121.223 -0.672 0.000 2.377 49 L HA 0.699 5.125 4.340 -0.304 -0.268 0.270 49 L C -1.389 175.313 176.870 -0.279 0.000 0.991 49 L CA -1.337 53.250 54.840 -0.422 0.000 0.851 49 L CB 2.015 43.853 42.059 -0.368 0.000 1.218 49 L HN 0.472 7.998 8.230 -0.995 0.106 0.420 50 W N 5.692 126.919 121.300 -0.122 0.000 2.376 50 W HA 0.336 5.231 4.660 0.392 0.000 0.312 50 W C -1.373 175.199 176.519 0.088 0.000 1.060 50 W CA -2.593 54.845 57.345 0.156 0.000 1.221 50 W CB 2.122 31.718 29.460 0.227 0.000 1.281 50 W HN 0.041 8.331 8.180 0.183 0.000 0.456 51 S N 7.090 123.047 115.700 0.428 0.000 2.531 51 S HA 0.335 5.174 4.470 0.166 -0.269 0.279 51 S C 1.902 176.496 174.600 -0.010 0.000 1.305 51 S CA 0.013 58.312 58.200 0.165 0.000 1.058 51 S CB 1.281 64.540 63.200 0.099 0.000 0.899 51 S HN -0.175 8.486 8.310 0.585 0.000 0.493 52 R N 8.347 128.867 120.500 0.033 0.000 2.189 52 R HA -0.294 3.955 4.340 -0.150 0.000 0.223 52 R C 0.825 177.098 176.300 -0.045 0.000 1.092 52 R CA 2.611 58.696 56.100 -0.025 0.000 0.989 52 R CB -0.508 29.857 30.300 0.109 0.000 0.876 52 R HN 0.347 8.687 8.270 0.116 0.000 0.457 53 H N -5.208 113.870 119.070 0.012 0.000 2.555 53 H HA -0.033 4.519 4.556 -0.007 0.000 0.269 53 H C 0.166 175.504 175.328 0.016 0.000 0.988 53 H CA 1.090 57.145 56.048 0.012 0.000 1.178 53 H CB -0.109 29.673 29.762 0.033 0.000 1.373 53 H HN -0.507 7.788 8.280 0.094 0.040 0.588 54 T N -1.672 112.689 114.554 -0.321 0.000 3.144 54 T HA 0.180 4.495 4.350 -0.059 0.000 0.290 54 T C -0.992 173.642 174.700 -0.110 0.000 0.966 54 T CA -1.164 60.842 62.100 -0.156 0.000 0.907 54 T CB 0.400 69.172 68.868 -0.160 0.000 1.152 54 T HN -0.376 7.478 8.240 -0.349 0.176 0.532 55 V N 2.743 122.387 119.914 -0.450 0.000 2.811 55 V HA -0.129 2.887 4.120 -1.840 0.000 0.302 55 V C -2.020 173.755 176.094 -0.532 0.000 1.063 55 V CA -0.115 61.583 62.300 -1.003 0.000 1.088 55 V CB 1.208 32.420 31.823 -1.017 0.000 0.982 55 V HN -1.103 6.753 8.190 -0.368 0.113 0.485 56 E N 6.754 126.633 120.200 -0.535 0.000 2.216 56 E HA 0.332 4.650 4.350 -0.187 -0.080 0.260 56 E C -1.781 174.689 176.600 -0.216 0.000 0.880 56 E CA -2.999 53.276 56.400 -0.208 0.000 0.765 56 E CB 1.518 31.218 29.700 -0.000 0.000 1.174 56 E HN 0.141 7.923 8.360 -0.963 0.000 0.417 57 P HA 0.161 4.511 4.420 -0.116 0.000 0.275 57 P C -1.877 175.300 177.300 -0.204 0.000 1.227 57 P CA -0.471 62.535 63.100 -0.156 0.000 0.781 57 P CB 0.997 32.625 31.700 -0.120 0.000 0.906 58 K N 1.776 122.084 120.400 -0.153 0.000 2.436 58 K HA -0.207 4.144 4.320 -0.192 -0.146 0.282 58 K C -0.353 176.168 176.600 -0.132 0.000 1.044 58 K CA 0.517 56.717 56.287 -0.145 0.000 1.028 58 K CB 0.342 32.792 32.500 -0.083 0.000 0.919 58 K HN 0.041 8.222 8.250 -0.114 0.000 0.474 59 A N 6.186 128.915 122.820 -0.151 0.000 2.499 59 A HA 0.220 4.479 4.320 -0.101 0.000 0.280 59 A C -0.967 176.567 177.584 -0.084 0.000 1.135 59 A CA -0.598 51.360 52.037 -0.131 0.000 0.744 59 A CB 2.023 20.906 19.000 -0.195 0.000 1.213 59 A HN -0.169 7.876 8.150 -0.175 0.000 0.434 60 S N 2.825 118.502 115.700 -0.039 0.000 3.036 60 S HA 0.075 4.559 4.470 0.023 0.000 0.301 60 S C -0.688 173.921 174.600 0.015 0.000 1.205 60 S CA 0.037 58.239 58.200 0.003 0.000 0.999 60 S CB -0.486 62.718 63.200 0.006 0.000 1.337 60 S HN 0.307 8.591 8.310 -0.043 0.000 0.515 61 V N 5.080 125.026 119.914 0.053 0.000 2.971 61 V HA 0.253 4.412 4.120 0.065 0.000 0.309 61 V C -1.543 174.713 176.094 0.270 0.000 1.130 61 V CA -0.593 61.766 62.300 0.099 0.000 0.964 61 V CB 3.611 35.446 31.823 0.019 0.000 1.029 61 V HN -0.420 7.813 8.190 0.071 0.000 0.427 62 T N 1.267 115.941 114.554 0.201 0.000 3.011 62 T HA 0.171 4.653 4.350 0.219 0.000 0.303 62 T C -0.407 174.331 174.700 0.063 0.000 0.997 62 T CA -1.073 61.102 62.100 0.124 0.000 1.007 62 T CB 2.204 71.046 68.868 -0.043 0.000 1.017 62 T HN -0.046 8.265 8.240 0.118 0.000 0.443 63 G N 5.506 114.351 108.800 0.075 0.000 2.157 63 G HA2 -0.336 3.764 3.960 0.020 0.000 0.239 63 G HA3 -0.336 3.623 3.960 -0.002 0.000 0.239 63 G C -0.254 174.722 174.900 0.127 0.000 0.982 63 G CA 0.119 45.252 45.100 0.055 0.000 0.650 63 G HN 0.509 8.846 8.290 0.078 0.000 0.527 64 G N 1.013 109.933 108.800 0.201 0.000 2.422 64 G HA2 -0.107 3.896 3.960 0.072 0.000 0.218 64 G HA3 -0.107 3.901 3.960 0.080 0.000 0.218 64 G C -0.722 174.246 174.900 0.114 0.000 1.140 64 G CA 0.375 45.544 45.100 0.115 0.000 0.775 64 G HN -0.281 8.134 8.290 0.306 0.059 0.545 65 G N -2.869 106.058 108.800 0.213 0.000 2.494 65 G HA2 0.106 4.145 3.960 0.131 0.000 0.308 65 G HA3 0.106 4.126 3.960 0.100 0.000 0.308 65 G C -2.410 172.672 174.900 0.304 0.000 1.263 65 G CA 0.168 45.373 45.100 0.176 0.000 0.840 65 G HN -0.412 8.115 8.290 0.394 0.000 0.479 66 G N -1.717 107.210 108.800 0.211 0.000 3.450 66 G HA2 -0.280 3.769 3.960 0.148 0.000 0.668 66 G HA3 -0.280 3.879 3.960 0.331 0.000 0.668 66 G C -2.006 173.004 174.900 0.182 0.000 0.941 66 G CA -0.191 45.041 45.100 0.220 0.000 0.766 66 G HN 0.006 8.374 8.290 0.130 0.000 0.451 67 E N 3.218 123.495 120.200 0.128 0.000 2.210 67 E HA 0.591 5.240 4.350 0.155 -0.206 0.266 67 E C -1.483 175.192 176.600 0.124 0.000 0.883 67 E CA -1.574 54.902 56.400 0.126 0.000 0.761 67 E CB 3.456 33.206 29.700 0.084 0.000 1.156 67 E HN -0.108 8.313 8.360 0.102 0.000 0.412 68 L N 5.229 126.560 121.223 0.180 0.000 2.324 68 L HA 0.264 4.644 4.340 0.066 0.000 0.274 68 L C -2.106 174.881 176.870 0.195 0.000 1.012 68 L CA -1.350 53.575 54.840 0.142 0.000 0.859 68 L CB 1.854 44.029 42.059 0.193 0.000 1.224 68 L HN 0.590 8.957 8.230 0.228 0.000 0.429 69 A N 6.828 129.724 122.820 0.126 0.000 2.343 69 A HA 0.307 4.987 4.320 0.376 -0.134 0.305 69 A C -0.920 176.801 177.584 0.229 0.000 1.308 69 A CA -1.257 50.935 52.037 0.259 0.000 0.949 69 A CB -0.081 19.049 19.000 0.217 0.000 1.148 69 A HN 0.253 8.441 8.150 0.063 0.000 0.545 70 F N 5.284 125.385 119.950 0.253 0.000 2.404 70 F HA -0.004 4.628 4.527 0.176 0.000 0.359 70 F C -0.727 175.142 175.800 0.113 0.000 1.134 70 F CA -0.825 57.292 58.000 0.195 0.000 1.160 70 F CB 0.811 39.948 39.000 0.228 0.000 1.186 70 F HN 0.102 8.770 8.300 0.808 0.116 0.526 71 R N 4.320 124.911 120.500 0.152 0.000 2.308 71 R HA 0.122 4.264 4.340 -0.330 0.000 0.305 71 R C -0.497 175.781 176.300 -0.038 0.000 1.053 71 R CA -0.344 55.710 56.100 -0.078 0.000 0.957 71 R CB 0.731 30.987 30.300 -0.073 0.000 1.022 71 R HN 0.349 8.700 8.270 0.134 0.000 0.461 72 V N 1.929 121.780 119.914 -0.106 0.000 3.040 72 V HA 0.556 4.673 4.120 -0.006 0.000 0.312 72 V C 0.346 176.412 176.094 -0.047 0.000 1.115 72 V CA -2.686 59.593 62.300 -0.036 0.000 0.998 72 V CB 3.857 35.681 31.823 0.002 0.000 1.042 72 V HN -0.309 7.734 8.190 -0.246 0.000 0.433 73 E N 0.809 121.002 120.200 -0.012 0.000 2.150 73 E HA -0.159 4.192 4.350 0.002 0.000 0.193 73 E C -0.727 175.880 176.600 0.012 0.000 0.985 73 E CA 2.325 58.725 56.400 0.001 0.000 0.814 73 E CB -0.030 29.673 29.700 0.005 0.000 0.752 73 E HN 0.621 8.979 8.360 -0.004 0.000 0.466 74 N N -5.183 113.525 118.700 0.012 0.000 3.308 74 N HA -0.022 4.741 4.740 0.038 0.000 0.276 74 N C -1.235 174.296 175.510 0.035 0.000 1.533 74 N CA -0.863 52.200 53.050 0.021 0.000 0.878 74 N CB 1.695 40.182 38.487 -0.001 0.000 1.566 74 N HN -0.775 7.610 8.380 0.008 0.000 0.546 75 D N -3.629 116.780 120.400 0.015 0.000 2.218 75 D HA -0.301 4.477 4.640 0.230 0.000 0.204 75 D C 1.069 177.372 176.300 0.004 0.000 0.976 75 D CA 3.070 57.081 54.000 0.018 0.000 0.853 75 D CB -0.357 40.275 40.800 -0.282 0.000 0.939 75 D HN 0.329 8.687 8.370 -0.021 0.000 0.481 76 A N -0.608 122.187 122.820 -0.042 0.000 1.898 76 A HA -0.245 4.035 4.320 -0.067 0.000 0.216 76 A C 2.197 179.767 177.584 -0.022 0.000 1.181 76 A CA 2.754 54.763 52.037 -0.046 0.000 0.620 76 A CB -0.595 18.372 19.000 -0.054 0.000 0.819 76 A HN -0.311 8.044 8.150 -0.046 -0.233 0.442 77 Q N -2.280 117.515 119.800 -0.007 0.000 2.291 77 Q HA -0.242 4.257 4.340 -0.025 -0.174 0.206 77 Q C 2.292 178.286 176.000 -0.010 0.000 0.976 77 Q CA 2.403 58.199 55.803 -0.010 0.000 0.875 77 Q CB -0.537 28.200 28.738 -0.001 0.000 0.927 77 Q HN -0.425 7.843 8.270 -0.004 0.000 0.450 78 V N -0.659 119.282 119.914 0.045 0.000 2.358 78 V HA -0.442 3.713 4.120 0.058 0.000 0.246 78 V C 1.819 177.900 176.094 -0.022 0.000 1.047 78 V CA 4.813 67.160 62.300 0.078 0.000 1.035 78 V CB -0.465 31.503 31.823 0.243 0.000 0.658 78 V HN -0.678 7.411 8.190 0.072 0.144 0.452 79 D N -1.572 118.815 120.400 -0.021 0.000 2.234 79 D HA -0.189 4.342 4.640 -0.181 0.000 0.205 79 D C 2.036 178.283 176.300 -0.088 0.000 0.962 79 D CA 3.244 57.183 54.000 -0.101 0.000 0.855 79 D CB 0.079 40.819 40.800 -0.100 0.000 0.951 79 D HN -0.658 7.627 8.370 0.021 0.098 0.500 80 E N -0.592 119.560 120.200 -0.080 0.000 2.047 80 E HA -0.316 3.998 4.350 -0.060 0.000 0.191 80 E C 2.378 178.895 176.600 -0.139 0.000 0.987 80 E CA 3.182 59.534 56.400 -0.080 0.000 0.799 80 E CB -0.015 29.648 29.700 -0.062 0.000 0.752 80 E HN -0.192 8.129 8.360 -0.064 0.000 0.449 81 T N 2.264 116.682 114.554 -0.227 0.000 2.867 81 T HA -0.296 3.769 4.350 -0.474 0.000 0.268 81 T C 1.485 175.777 174.700 -0.680 0.000 1.057 81 T CA 4.328 66.122 62.100 -0.511 0.000 1.136 81 T CB -0.294 68.235 68.868 -0.564 0.000 0.874 81 T HN -0.529 7.608 8.240 -0.172 0.000 0.466 82 F N 3.417 123.017 119.950 -0.583 0.000 2.026 82 F HA -0.390 3.717 4.527 -0.699 0.000 0.296 82 F C 0.957 176.592 175.800 -0.275 0.000 1.133 82 F CA 3.710 61.335 58.000 -0.626 0.000 1.188 82 F CB -0.221 38.296 39.000 -0.805 0.000 0.968 82 F HN -0.356 7.698 8.300 -0.227 0.110 0.476 83 A N -2.384 120.506 122.820 0.117 0.000 1.930 83 A HA -0.388 4.056 4.320 0.206 0.000 0.217 83 A C 1.848 179.456 177.584 0.040 0.000 1.175 83 A CA 2.634 54.743 52.037 0.120 0.000 0.627 83 A CB -0.704 18.348 19.000 0.086 0.000 0.815 83 A HN -0.276 7.930 8.150 0.094 0.000 0.443 84 G N -1.604 107.192 108.800 -0.007 0.000 2.421 84 G HA2 -0.263 3.721 3.960 0.039 0.000 0.216 84 G HA3 -0.263 3.703 3.960 0.011 0.000 0.216 84 G C 1.170 176.163 174.900 0.156 0.000 1.171 84 G CA 1.724 46.847 45.100 0.038 0.000 0.775 84 G HN -0.230 8.023 8.290 -0.062 0.000 0.543 85 W N 1.067 122.316 121.300 -0.086 0.000 2.358 85 W HA -0.201 4.387 4.660 -0.119 0.000 0.303 85 W C 2.071 178.545 176.519 -0.075 0.000 1.208 85 W CA 0.466 57.751 57.345 -0.100 0.000 1.274 85 W CB -0.575 28.823 29.460 -0.104 0.000 1.138 85 W HN -0.604 7.613 8.180 0.062 0.000 0.515 86 K N 0.377 120.847 120.400 0.118 0.000 2.063 86 K HA -0.399 3.930 4.320 0.016 0.000 0.208 86 K C 2.100 178.733 176.600 0.055 0.000 1.048 86 K CA 2.966 59.270 56.287 0.028 0.000 0.928 86 K CB -0.075 32.405 32.500 -0.033 0.000 0.713 86 K HN -0.309 7.986 8.250 0.075 0.000 0.442 87 A N -2.777 120.081 122.820 0.063 0.000 2.066 87 A HA -0.055 4.292 4.320 0.044 0.000 0.218 87 A C 1.772 179.387 177.584 0.052 0.000 1.157 87 A CA 2.325 54.393 52.037 0.051 0.000 0.670 87 A CB -0.445 18.581 19.000 0.044 0.000 0.804 87 A HN -0.284 7.907 8.150 0.069 0.000 0.453 88 S N -1.770 113.970 115.700 0.068 0.000 2.575 88 S HA -0.006 4.487 4.470 0.040 0.000 0.215 88 S C 0.205 174.856 174.600 0.086 0.000 0.966 88 S CA -1.041 57.192 58.200 0.055 0.000 0.911 88 S CB 0.606 63.820 63.200 0.022 0.000 0.780 88 S HN -0.585 7.612 8.310 0.091 0.168 0.514 89 G N -0.212 108.639 108.800 0.085 0.000 2.207 89 G HA2 -0.180 3.807 3.960 0.045 0.000 0.216 89 G HA3 -0.180 3.821 3.960 0.068 0.000 0.216 89 G C -0.457 174.488 174.900 0.074 0.000 1.053 89 G CA -0.170 44.972 45.100 0.071 0.000 0.764 89 G HN -0.696 7.475 8.290 0.077 0.164 0.495 90 V N 0.710 120.676 119.914 0.086 0.000 2.686 90 V HA 0.053 4.167 4.120 -0.010 0.000 0.295 90 V C 0.081 176.173 176.094 -0.003 0.000 1.057 90 V CA -0.999 61.328 62.300 0.043 0.000 1.012 90 V CB 0.075 31.956 31.823 0.096 0.000 1.006 90 V HN -0.650 7.600 8.190 0.099 0.000 0.477 91 A N 8.443 131.236 122.820 -0.045 0.000 1.858 91 A HA -0.135 4.167 4.320 -0.029 0.000 0.216 91 A C -0.094 177.488 177.584 -0.003 0.000 1.190 91 A CA 1.867 53.884 52.037 -0.034 0.000 0.617 91 A CB 0.346 19.309 19.000 -0.060 0.000 0.827 91 A HN 0.144 8.242 8.150 -0.087 0.000 0.443 92 M N -2.625 116.983 119.600 0.013 0.000 3.883 92 M HA -0.268 4.268 4.480 0.094 0.000 0.160 92 M C -1.901 174.444 176.300 0.076 0.000 1.501 92 M CA 0.408 55.737 55.300 0.048 0.000 1.045 92 M CB -0.560 32.016 32.600 -0.039 0.000 1.332 92 M HN -0.610 7.680 8.290 -0.001 0.000 0.350 93 L N 1.359 122.633 121.223 0.085 0.000 2.445 93 L HA 0.462 4.864 4.340 0.104 0.000 0.252 93 L C -1.210 175.731 176.870 0.119 0.000 1.105 93 L CA -0.963 53.932 54.840 0.091 0.000 0.943 93 L CB -2.364 39.726 42.059 0.052 0.000 1.277 93 L HN -0.025 8.248 8.230 0.070 0.000 0.465 94 Q N 2.036 121.946 119.800 0.184 0.000 2.766 94 Q HA 0.004 4.432 4.340 0.146 0.000 0.240 94 Q C -2.169 174.000 176.000 0.281 0.000 0.993 94 Q CA 0.136 56.061 55.803 0.203 0.000 1.006 94 Q CB 1.714 30.568 28.738 0.194 0.000 1.804 94 Q HN -0.138 8.262 8.270 0.215 0.000 0.464 95 Q N 5.109 125.025 119.800 0.193 0.000 2.295 95 Q HA 0.336 4.781 4.340 0.174 0.000 0.259 95 Q C -1.958 174.123 176.000 0.135 0.000 0.976 95 Q CA -2.243 53.652 55.803 0.153 0.000 0.923 95 Q CB 0.625 29.413 28.738 0.084 0.000 1.185 95 Q HN 0.152 8.509 8.270 0.146 0.000 0.410 96 P HA -0.063 4.529 4.420 -0.006 -0.176 0.263 96 P C -1.731 175.401 177.300 -0.279 0.000 1.247 96 P CA -0.149 62.876 63.100 -0.126 0.000 0.876 96 P CB -0.432 31.093 31.700 -0.293 0.000 0.928 97 A N 5.476 128.158 122.820 -0.230 0.000 2.413 97 A HA 0.310 4.700 4.320 0.115 0.000 0.307 97 A C -1.740 175.859 177.584 0.025 0.000 1.087 97 A CA -1.752 50.271 52.037 -0.023 0.000 0.750 97 A CB 3.551 22.572 19.000 0.036 0.000 1.296 97 A HN 0.154 8.193 8.150 -0.184 0.000 0.423 98 K N 2.503 123.046 120.400 0.237 0.000 2.294 98 K HA -0.122 4.410 4.320 0.355 0.000 0.288 98 K C -0.418 176.237 176.600 0.092 0.000 1.072 98 K CA -0.058 56.375 56.287 0.243 0.000 0.960 98 K CB -1.873 30.744 32.500 0.195 0.000 1.043 98 K HN 0.334 8.740 8.250 0.261 0.000 0.455 99 M N 6.016 125.659 119.600 0.072 0.000 2.369 99 M HA 0.221 4.683 4.480 -0.029 0.000 0.291 99 M C 1.399 177.623 176.300 -0.127 0.000 1.178 99 M CA 0.225 55.519 55.300 -0.010 0.000 0.996 99 M CB 1.581 34.221 32.600 0.066 0.000 1.472 99 M HN 0.239 8.601 8.290 0.119 0.000 0.496 100 E N 1.101 121.085 120.200 -0.360 0.000 2.160 100 E HA -0.230 3.930 4.350 -0.317 0.000 0.195 100 E C 0.312 176.602 176.600 -0.517 0.000 0.991 100 E CA 2.570 58.651 56.400 -0.532 0.000 0.810 100 E CB -0.444 28.770 29.700 -0.810 0.000 0.742 100 E HN 0.595 8.727 8.360 -0.381 0.000 0.466 101 F N -4.761 115.198 119.950 0.014 0.000 2.789 101 F HA -0.003 4.520 4.527 -0.006 0.000 0.300 101 F C -0.451 175.362 175.800 0.021 0.000 1.132 101 F CA -0.424 57.598 58.000 0.038 0.000 1.404 101 F CB 0.327 39.390 39.000 0.106 0.000 1.114 101 F HN -0.456 7.467 8.300 -0.579 0.030 0.584 102 G N -3.131 105.736 108.800 0.112 0.000 2.331 102 G HA2 -0.222 3.769 3.960 0.052 0.000 0.402 102 G HA3 -0.222 4.076 3.960 0.228 -0.201 0.402 102 G C -2.489 172.567 174.900 0.260 0.000 1.275 102 G CA -0.666 44.528 45.100 0.157 0.000 1.003 102 G HN -0.751 7.365 8.290 0.032 0.193 0.500 103 Y N 2.511 122.897 120.300 0.143 0.000 2.624 103 Y HA 0.085 4.814 4.550 0.105 -0.116 0.354 103 Y C -1.197 174.842 175.900 0.231 0.000 1.051 103 Y CA -0.323 57.859 58.100 0.137 0.000 1.377 103 Y CB -0.151 38.359 38.460 0.083 0.000 1.168 103 Y HN -0.074 8.418 8.280 0.353 0.000 0.525 104 T N 9.635 124.188 114.554 -0.002 0.000 2.895 104 T HA 0.389 5.002 4.350 0.244 -0.116 0.283 104 T C -2.229 172.481 174.700 0.017 0.000 1.014 104 T CA -1.729 60.432 62.100 0.102 0.000 1.037 104 T CB 2.275 71.239 68.868 0.159 0.000 1.006 104 T HN 0.419 8.633 8.240 -0.044 0.000 0.468 105 F N 5.766 125.706 119.950 -0.017 0.000 2.591 105 F HA 0.382 4.906 4.527 -0.006 0.000 0.309 105 F C -3.127 172.738 175.800 0.108 0.000 1.098 105 F CA -1.235 56.773 58.000 0.012 0.000 0.937 105 F CB 4.142 43.143 39.000 0.002 0.000 1.250 105 F HN 0.311 8.740 8.300 0.216 0.000 0.447 106 T N 7.724 122.047 114.554 -0.385 0.000 2.928 106 T HA 0.449 4.654 4.350 -0.478 -0.141 0.296 106 T C -1.483 172.975 174.700 -0.403 0.000 1.000 106 T CA -1.399 60.455 62.100 -0.409 0.000 0.989 106 T CB 2.270 71.093 68.868 -0.075 0.000 1.005 106 T HN 0.070 8.334 8.240 0.040 0.000 0.442 107 A N 4.677 127.273 122.820 -0.373 0.000 2.282 107 A HA 0.459 4.798 4.320 0.032 0.000 0.324 107 A C -2.094 175.471 177.584 -0.031 0.000 1.119 107 A CA -2.291 49.704 52.037 -0.070 0.000 0.880 107 A CB 2.658 21.748 19.000 0.150 0.000 1.294 107 A HN 0.452 8.280 8.150 -0.349 0.112 0.493 108 A N -0.251 122.553 122.820 -0.026 0.000 2.375 108 A HA 0.754 5.254 4.320 -0.080 -0.228 0.295 108 A C -0.938 176.565 177.584 -0.136 0.000 1.066 108 A CA -1.499 50.491 52.037 -0.078 0.000 0.722 108 A CB 2.407 21.368 19.000 -0.066 0.000 1.206 108 A HN 0.224 8.376 8.150 0.003 0.000 0.435 109 D N 4.487 124.750 120.400 -0.229 0.000 2.414 109 D HA 0.272 4.715 4.640 -0.329 0.000 0.251 109 D C -0.426 175.632 176.300 -0.403 0.000 1.252 109 D CA -1.627 52.132 54.000 -0.403 0.000 0.999 109 D CB -0.617 39.789 40.800 -0.657 0.000 1.093 109 D HN -0.289 7.957 8.370 -0.206 0.000 0.515 110 P HA -0.218 4.063 4.420 -0.233 0.000 0.218 110 P C -0.133 176.987 177.300 -0.301 0.000 1.154 110 P CA 2.319 65.225 63.100 -0.324 0.000 0.872 110 P CB 0.199 31.699 31.700 -0.334 0.000 0.790 111 D N -5.654 114.510 120.400 -0.395 0.000 2.349 111 D HA 0.091 4.565 4.640 -0.277 0.000 0.215 111 D C -1.258 174.655 176.300 -0.646 0.000 1.016 111 D CA 0.278 54.025 54.000 -0.421 0.000 0.870 111 D CB 0.494 41.098 40.800 -0.327 0.000 0.917 111 D HN -0.492 7.725 8.370 -0.472 -0.130 0.524 112 S N -3.853 111.482 115.700 -0.609 0.000 3.551 112 S HA -0.399 3.946 4.470 -0.327 -0.071 0.547 112 S C -1.575 172.679 174.600 -0.578 0.000 0.699 112 S CA 1.444 59.375 58.200 -0.447 0.000 1.399 112 S CB -1.997 61.057 63.200 -0.243 0.000 0.922 112 S HN -0.590 7.317 8.310 -0.539 0.079 0.818 113 H N 0.816 119.831 119.070 -0.091 0.000 2.572 113 H HA 0.272 4.808 4.556 -0.033 0.000 0.359 113 H C -0.346 174.995 175.328 0.020 0.000 1.134 113 H CA -1.429 54.602 56.048 -0.028 0.000 1.187 113 H CB 3.033 32.813 29.762 0.030 0.000 1.597 113 H HN -0.193 8.106 8.280 -0.323 -0.213 0.524 114 R N 3.373 123.971 120.500 0.164 0.000 2.441 114 R HA 0.067 4.612 4.340 0.062 -0.167 0.300 114 R C -0.909 175.484 176.300 0.155 0.000 1.284 114 R CA -0.067 56.099 56.100 0.111 0.000 1.069 114 R CB -1.020 29.337 30.300 0.095 0.000 1.087 114 R HN 0.033 8.419 8.270 0.193 0.000 0.519 115 L N 5.116 126.421 121.223 0.137 0.000 2.302 115 L HA 0.197 4.939 4.340 0.457 -0.128 0.285 115 L C -0.658 176.337 176.870 0.209 0.000 1.090 115 L CA -0.868 54.144 54.840 0.285 0.000 0.866 115 L CB -0.456 41.661 42.059 0.097 0.000 1.244 115 L HN 0.271 8.536 8.230 0.059 0.000 0.435 116 R N 6.598 127.282 120.500 0.307 0.000 2.287 116 R HA 0.381 4.930 4.340 -0.005 -0.212 0.327 116 R C -1.110 175.392 176.300 0.337 0.000 1.109 116 R CA -1.911 54.299 56.100 0.183 0.000 1.013 116 R CB 0.297 30.690 30.300 0.156 0.000 1.126 116 R HN 0.491 8.895 8.270 0.411 0.112 0.503 117 V N 8.648 128.665 119.914 0.172 0.000 2.406 117 V HA 0.415 5.019 4.120 0.394 -0.248 0.272 117 V C -1.308 174.995 176.094 0.349 0.000 1.043 117 V CA -0.482 61.983 62.300 0.274 0.000 0.915 117 V CB 0.130 32.034 31.823 0.135 0.000 0.988 117 V HN 0.299 8.407 8.190 -0.138 0.000 0.466 118 Y N 4.396 124.816 120.300 0.201 0.000 2.576 118 Y HA 0.946 5.810 4.550 0.184 -0.204 0.346 118 Y C -3.013 173.023 175.900 0.226 0.000 1.018 118 Y CA -3.428 54.794 58.100 0.204 0.000 1.050 118 Y CB 3.758 42.345 38.460 0.211 0.000 1.280 118 Y HN 0.010 8.471 8.280 0.302 0.000 0.474 119 A N 0.683 123.638 122.820 0.224 0.000 2.310 119 A HA 0.502 4.798 4.320 -0.040 0.000 0.304 119 A C -2.021 175.737 177.584 0.289 0.000 1.231 119 A CA -2.307 49.811 52.037 0.134 0.000 0.799 119 A CB 2.005 21.112 19.000 0.179 0.000 1.162 119 A HN 0.351 8.622 8.150 0.390 0.112 0.486 120 F N 6.684 126.716 119.950 0.138 0.000 2.504 120 F HA 0.199 5.223 4.527 0.449 -0.228 0.369 120 F C -0.142 175.766 175.800 0.181 0.000 1.082 120 F CA -0.858 57.318 58.000 0.293 0.000 1.216 120 F CB 1.356 40.542 39.000 0.311 0.000 1.108 120 F HN 0.319 8.742 8.300 0.205 0.000 0.554 121 A N 8.798 131.326 122.820 -0.487 0.000 2.415 121 A HA 0.199 4.420 4.320 -0.165 0.000 0.309 121 A C -1.364 175.865 177.584 -0.591 0.000 1.356 121 A CA -0.100 51.703 52.037 -0.390 0.000 0.998 121 A CB -0.515 18.329 19.000 -0.260 0.000 1.145 121 A HN -0.138 7.674 8.150 -0.562 0.000 0.545 122 G N 0.000 108.691 108.800 -0.182 0.000 5.446 122 G HA2 0.000 nan 3.960 nan 0.000 0.244 122 G HA3 0.000 4.124 3.960 0.273 0.000 0.244 122 G CA 0.000 45.120 45.100 0.034 0.000 0.502 122 G HN 0.000 8.255 8.290 -0.059 0.000 0.925