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_B 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 4.361 4.480 -0.198 0.000 0.227 1 M C 0.000 176.048 176.300 -0.420 0.000 1.140 1 M CA 0.000 55.169 55.300 -0.219 0.000 0.988 1 M CB 0.000 32.536 32.600 -0.107 0.000 1.302 2 T N 5.240 119.610 114.554 -0.306 0.000 2.749 2 T HA 0.143 4.355 4.350 -0.229 0.000 0.295 2 T C -0.687 173.837 174.700 -0.293 0.000 0.936 2 T CA 0.793 62.741 62.100 -0.253 0.000 1.060 2 T CB 0.389 69.195 68.868 -0.103 0.000 0.904 2 T HN -0.135 7.982 8.240 -0.206 0.000 0.500 3 H N 6.882 125.959 119.070 0.012 0.000 2.552 3 H HA 0.251 4.815 4.556 0.012 0.000 0.311 3 H C -1.516 173.828 175.328 0.026 0.000 1.071 3 H CA -2.658 53.399 56.048 0.015 0.000 1.307 3 H CB 0.610 30.380 29.762 0.013 0.000 1.416 3 H HN 0.178 8.411 8.280 -0.079 0.000 0.464 4 P HA 0.068 4.556 4.420 0.114 0.000 0.291 4 P C -1.152 176.219 177.300 0.119 0.000 1.340 4 P CA -0.292 62.872 63.100 0.105 0.000 0.799 4 P CB 0.721 32.458 31.700 0.061 0.000 0.917 5 D N 2.068 122.549 120.400 0.134 0.000 2.342 5 D HA -0.105 4.590 4.640 0.090 0.000 0.221 5 D C -1.737 174.666 176.300 0.172 0.000 1.101 5 D CA -0.004 54.063 54.000 0.112 0.000 0.837 5 D CB 0.512 41.352 40.800 0.067 0.000 0.938 5 D HN 0.496 8.952 8.370 0.144 0.000 0.508 6 F N 0.708 120.662 119.950 0.007 0.000 2.507 6 F HA 0.666 5.421 4.527 -0.011 -0.234 0.328 6 F C -1.105 174.695 175.800 0.001 0.000 1.136 6 F CA -2.106 55.892 58.000 -0.004 0.000 0.930 6 F CB 2.151 41.145 39.000 -0.010 0.000 1.166 6 F HN -0.695 7.643 8.300 0.233 0.102 0.436 7 T N 7.751 122.449 114.554 0.240 0.000 2.841 7 T HA 0.396 4.699 4.350 -0.077 0.000 0.283 7 T C -1.713 172.949 174.700 -0.063 0.000 1.000 7 T CA -2.308 59.799 62.100 0.012 0.000 0.977 7 T CB 2.072 70.969 68.868 0.048 0.000 0.979 7 T HN 0.579 9.082 8.240 0.437 0.000 0.446 8 I N 6.845 127.321 120.570 -0.157 0.000 2.433 8 I HA 0.178 4.425 4.170 -0.126 -0.152 0.292 8 I C -1.046 175.053 176.117 -0.031 0.000 1.001 8 I CA -1.429 59.799 61.300 -0.119 0.000 1.119 8 I CB 2.004 39.950 38.000 -0.091 0.000 1.289 8 I HN 0.352 8.482 8.210 -0.134 0.000 0.438 9 L N 6.771 127.929 121.223 -0.109 0.000 2.305 9 L HA 0.371 4.701 4.340 -0.016 0.000 0.284 9 L C -1.333 175.459 176.870 -0.129 0.000 1.013 9 L CA -1.728 52.997 54.840 -0.192 0.000 0.819 9 L CB 0.814 42.573 42.059 -0.500 0.000 1.227 9 L HN 0.415 8.537 8.230 -0.181 0.000 0.417 10 Y N 2.029 122.272 120.300 -0.095 0.000 2.436 10 Y HA 0.555 5.373 4.550 0.042 -0.243 0.343 10 Y C -0.671 175.333 175.900 0.173 0.000 1.008 10 Y CA -3.061 55.054 58.100 0.024 0.000 1.241 10 Y CB -1.229 37.222 38.460 -0.015 0.000 1.153 10 Y HN 0.340 8.875 8.280 0.424 0.000 0.521 11 V N -2.011 117.981 119.914 0.130 0.000 3.096 11 V HA 0.362 4.575 4.120 0.156 0.000 0.319 11 V C -1.225 174.944 176.094 0.125 0.000 1.103 11 V CA -3.133 59.251 62.300 0.139 0.000 1.016 11 V CB 3.138 35.050 31.823 0.148 0.000 1.090 11 V HN -0.310 7.972 8.190 0.153 0.000 0.449 12 D N 0.759 121.215 120.400 0.093 0.000 2.527 12 D HA -0.009 4.714 4.640 0.139 0.000 0.249 12 D C -0.150 176.227 176.300 0.128 0.000 1.029 12 D CA 2.091 56.153 54.000 0.104 0.000 0.951 12 D CB 1.965 42.792 40.800 0.045 0.000 1.093 12 D HN 0.234 8.971 8.370 0.063 -0.329 0.464 13 N N -1.162 117.591 118.700 0.088 0.000 2.609 13 N HA 0.418 5.221 4.740 0.104 0.000 0.234 13 N C -1.439 174.133 175.510 0.102 0.000 1.001 13 N CA -3.578 49.524 53.050 0.087 0.000 0.926 13 N CB -0.283 38.231 38.487 0.046 0.000 1.130 13 N HN -0.784 7.771 8.380 0.060 -0.140 0.510 14 P HA -0.041 4.448 4.420 0.115 0.000 0.215 14 P C -1.168 176.199 177.300 0.113 0.000 1.163 14 P CA 3.209 66.380 63.100 0.119 0.000 0.894 14 P CB -1.523 30.253 31.700 0.128 0.000 0.791 15 P HA -0.335 4.140 4.420 0.091 0.000 0.214 15 P C 1.402 178.764 177.300 0.103 0.000 1.169 15 P CA 3.321 66.475 63.100 0.090 0.000 0.908 15 P CB -0.947 30.796 31.700 0.070 0.000 0.791 16 A N -3.219 119.656 122.820 0.092 0.000 1.929 16 A HA -0.157 4.218 4.320 0.092 0.000 0.216 16 A C 2.670 180.342 177.584 0.147 0.000 1.176 16 A CA 2.750 54.842 52.037 0.092 0.000 0.628 16 A CB -0.703 18.325 19.000 0.047 0.000 0.816 16 A HN -0.253 7.945 8.150 0.080 0.000 0.444 17 S N -1.625 114.172 115.700 0.161 0.000 2.436 17 S HA -0.173 4.441 4.470 0.239 0.000 0.228 17 S C 1.627 176.474 174.600 0.413 0.000 1.014 17 S CA 3.420 61.777 58.200 0.262 0.000 0.950 17 S CB 0.193 63.522 63.200 0.215 0.000 0.784 17 S HN -0.377 8.012 8.310 0.132 0.000 0.504 18 T N 4.652 119.379 114.554 0.288 0.000 2.896 18 T HA -0.187 4.409 4.350 0.409 0.000 0.263 18 T C 1.883 176.730 174.700 0.245 0.000 1.050 18 T CA 4.670 66.952 62.100 0.303 0.000 1.140 18 T CB -0.156 68.837 68.868 0.209 0.000 0.877 18 T HN 0.032 8.372 8.240 0.211 0.026 0.457 19 Q N 1.146 121.056 119.800 0.183 0.000 2.167 19 Q HA -0.262 4.122 4.340 0.074 0.000 0.202 19 Q C 1.700 177.761 176.000 0.101 0.000 0.970 19 Q CA 2.632 58.504 55.803 0.114 0.000 0.855 19 Q CB -0.590 28.207 28.738 0.098 0.000 0.911 19 Q HN -0.424 7.955 8.270 0.181 0.000 0.438 20 F N 2.370 122.340 119.950 0.033 0.000 2.102 20 F HA -0.385 4.094 4.527 -0.079 0.000 0.298 20 F C 1.532 177.258 175.800 -0.123 0.000 1.105 20 F CA 3.587 61.555 58.000 -0.054 0.000 1.239 20 F CB 0.014 38.975 39.000 -0.064 0.000 0.991 20 F HN -0.541 7.856 8.300 0.329 0.101 0.474 21 Y N -2.691 117.593 120.300 -0.028 0.000 2.352 21 Y HA -0.457 3.938 4.550 -0.258 0.000 0.292 21 Y C 2.171 177.851 175.900 -0.368 0.000 1.136 21 Y CA 3.918 61.903 58.100 -0.192 0.000 1.227 21 Y CB -0.326 38.129 38.460 -0.008 0.000 0.991 21 Y HN -0.482 8.076 8.280 0.465 0.000 0.545 22 K N 0.428 120.731 120.400 -0.162 0.000 2.009 22 K HA -0.377 3.902 4.320 -0.306 -0.143 0.210 22 K C 2.162 178.661 176.600 -0.170 0.000 1.049 22 K CA 3.501 59.672 56.287 -0.193 0.000 0.929 22 K CB -0.142 32.308 32.500 -0.082 0.000 0.714 22 K HN -0.166 7.954 8.250 -0.033 0.110 0.440 23 A N -2.352 120.364 122.820 -0.173 0.000 1.970 23 A HA -0.079 4.183 4.320 -0.098 0.000 0.216 23 A C 1.618 179.092 177.584 -0.185 0.000 1.170 23 A CA 2.221 54.166 52.037 -0.154 0.000 0.645 23 A CB -0.432 18.483 19.000 -0.141 0.000 0.816 23 A HN -0.739 7.304 8.150 -0.178 0.000 0.447 24 L N -1.398 119.607 121.223 -0.363 0.000 1.989 24 L HA -0.246 3.863 4.340 -0.385 0.000 0.211 24 L C 1.521 178.401 176.870 0.016 0.000 1.071 24 L CA 2.809 57.411 54.840 -0.395 0.000 0.749 24 L CB 0.235 41.773 42.059 -0.868 0.000 0.890 24 L HN -0.510 7.373 8.230 -0.465 0.068 0.431 25 L N -4.709 116.518 121.223 0.008 0.000 2.102 25 L HA -0.048 4.485 4.340 0.322 0.000 0.202 25 L C 0.837 177.736 176.870 0.049 0.000 1.076 25 L CA 1.437 56.347 54.840 0.117 0.000 0.761 25 L CB 0.467 42.531 42.059 0.008 0.000 0.921 25 L HN -0.290 7.864 8.230 -0.127 0.000 0.444 26 G N -2.205 106.570 108.800 -0.042 0.000 2.226 26 G HA2 -0.272 3.716 3.960 -0.046 0.000 0.176 26 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.176 26 G C -1.035 173.828 174.900 -0.060 0.000 1.042 26 G CA -0.309 44.770 45.100 -0.036 0.000 0.732 26 G HN -0.405 7.825 8.290 -0.101 0.000 0.494 27 V N -6.720 113.116 119.914 -0.131 0.000 3.155 27 V HA 0.483 4.563 4.120 -0.068 0.000 0.313 27 V C -2.545 173.463 176.094 -0.142 0.000 1.162 27 V CA -3.610 58.608 62.300 -0.137 0.000 1.048 27 V CB 2.846 34.549 31.823 -0.200 0.000 1.092 27 V HN -0.627 7.453 8.190 -0.182 0.000 0.447 28 D N -1.319 119.048 120.400 -0.055 0.000 2.619 28 D HA 0.367 4.995 4.640 -0.021 0.000 0.241 28 D C -1.955 174.415 176.300 0.116 0.000 1.087 28 D CA -3.000 51.003 54.000 0.005 0.000 0.851 28 D CB 1.809 42.619 40.800 0.017 0.000 1.474 28 D HN 0.015 8.374 8.370 -0.019 0.000 0.478 29 P HA 0.004 4.791 4.420 0.427 -0.111 0.269 29 P C -0.932 176.439 177.300 0.119 0.000 1.263 29 P CA -0.320 62.942 63.100 0.270 0.000 0.813 29 P CB 0.163 32.010 31.700 0.244 0.000 0.868 30 V N 3.884 123.851 119.914 0.088 0.000 2.427 30 V HA -0.238 3.905 4.120 0.039 0.000 0.248 30 V C 0.249 176.356 176.094 0.021 0.000 1.051 30 V CA 1.866 64.188 62.300 0.037 0.000 1.048 30 V CB 0.743 32.573 31.823 0.012 0.000 0.666 30 V HN -0.095 8.167 8.190 0.120 0.000 0.456 31 E N -1.440 118.764 120.200 0.008 0.000 2.227 31 E HA 0.352 4.718 4.350 0.027 0.000 0.268 31 E C -1.989 174.624 176.600 0.022 0.000 0.907 31 E CA -1.646 54.765 56.400 0.019 0.000 0.786 31 E CB 2.953 32.669 29.700 0.027 0.000 1.191 31 E HN -0.401 7.953 8.360 -0.010 0.000 0.411 32 S N 0.987 116.720 115.700 0.056 0.000 2.552 32 S HA 0.266 4.756 4.470 0.033 0.000 0.272 32 S C -1.280 173.379 174.600 0.099 0.000 1.150 32 S CA -0.644 57.593 58.200 0.062 0.000 0.849 32 S CB 2.947 66.180 63.200 0.054 0.000 1.113 32 S HN 0.142 8.490 8.310 0.063 0.000 0.458 33 S N 0.162 115.936 115.700 0.124 0.000 2.607 33 S HA 0.495 5.021 4.470 0.094 0.000 0.273 33 S C -0.862 173.814 174.600 0.126 0.000 1.148 33 S CA -1.994 56.283 58.200 0.129 0.000 0.833 33 S CB 0.651 63.952 63.200 0.168 0.000 1.130 33 S HN 0.276 8.652 8.310 0.111 0.000 0.470 34 P HA -0.120 4.362 4.420 0.103 0.000 0.218 34 P C -0.051 177.347 177.300 0.163 0.000 1.146 34 P CA 2.225 65.395 63.100 0.118 0.000 0.813 34 P CB 0.317 32.077 31.700 0.102 0.000 0.778 35 T N -4.415 110.255 114.554 0.193 0.000 3.231 35 T HA 0.113 4.624 4.350 0.268 0.000 0.292 35 T C -2.311 172.564 174.700 0.291 0.000 1.001 35 T CA -1.142 61.102 62.100 0.239 0.000 0.920 35 T CB 0.314 69.309 68.868 0.210 0.000 1.140 35 T HN -0.480 7.825 8.240 0.177 0.041 0.525 36 F N 0.097 120.082 119.950 0.057 0.000 2.713 36 F HA 0.634 5.329 4.527 0.050 -0.139 0.311 36 F C -3.025 172.769 175.800 -0.010 0.000 1.141 36 F CA -1.014 56.992 58.000 0.009 0.000 0.939 36 F CB 3.724 42.672 39.000 -0.087 0.000 1.325 36 F HN -0.541 7.786 8.300 0.234 0.113 0.453 37 S N 0.207 115.420 115.700 -0.811 0.000 2.570 37 S HA 0.454 4.758 4.470 -0.276 0.000 0.270 37 S C -2.395 171.615 174.600 -0.984 0.000 1.149 37 S CA -0.568 57.279 58.200 -0.590 0.000 0.837 37 S CB 3.965 66.994 63.200 -0.285 0.000 1.124 37 S HN 0.338 7.694 8.310 -1.591 0.000 0.465 38 L N 1.784 122.647 121.223 -0.599 0.000 2.543 38 L HA 0.504 4.481 4.340 -0.824 -0.132 0.265 38 L C -2.834 173.778 176.870 -0.430 0.000 0.945 38 L CA 0.061 54.553 54.840 -0.581 0.000 0.869 38 L CB 3.484 45.426 42.059 -0.195 0.000 1.294 38 L HN 0.504 8.530 8.230 -0.340 0.000 0.405 39 F N 1.986 121.865 119.950 -0.119 0.000 2.565 39 F HA 0.553 5.031 4.527 -0.082 0.000 0.313 39 F C -2.315 173.416 175.800 -0.115 0.000 1.091 39 F CA -2.136 55.810 58.000 -0.090 0.000 0.915 39 F CB 2.374 41.345 39.000 -0.049 0.000 1.208 39 F HN 0.718 8.319 8.300 -1.165 0.000 0.453 40 V N 1.198 121.159 119.914 0.078 0.000 2.448 40 V HA 0.118 4.212 4.120 -0.042 0.000 0.295 40 V C -0.852 175.265 176.094 0.039 0.000 1.025 40 V CA -0.957 61.339 62.300 -0.008 0.000 0.859 40 V CB 1.237 33.011 31.823 -0.081 0.000 0.988 40 V HN 0.291 8.539 8.190 0.098 0.000 0.431 41 L N 5.565 126.810 121.223 0.037 0.000 2.357 41 L HA 0.245 4.608 4.340 0.039 0.000 0.273 41 L C 1.404 178.281 176.870 0.013 0.000 1.080 41 L CA -1.097 53.763 54.840 0.035 0.000 0.803 41 L CB 1.218 43.301 42.059 0.041 0.000 1.174 41 L HN 0.244 8.486 8.230 0.021 0.000 0.443 42 A N 4.160 126.987 122.820 0.012 0.000 2.216 42 A HA -0.191 4.130 4.320 0.002 0.000 0.214 42 A C 0.831 178.418 177.584 0.005 0.000 1.160 42 A CA 2.482 54.523 52.037 0.006 0.000 0.725 42 A CB -1.153 17.851 19.000 0.006 0.000 0.784 42 A HN 0.670 8.829 8.150 0.015 0.000 0.472 43 N N -2.096 116.610 118.700 0.009 0.000 2.453 43 N HA -0.132 4.613 4.740 0.008 0.000 0.183 43 N C 0.311 175.823 175.510 0.004 0.000 1.041 43 N CA 0.814 53.869 53.050 0.009 0.000 0.900 43 N CB -0.097 38.397 38.487 0.013 0.000 0.961 43 N HN 0.170 8.496 8.380 0.013 0.061 0.443 44 G N -2.349 106.451 108.800 -0.000 0.000 2.131 44 G HA2 -0.350 3.603 3.960 -0.011 0.000 0.223 44 G HA3 -0.350 3.606 3.960 -0.006 0.000 0.223 44 G C -0.941 173.956 174.900 -0.004 0.000 0.990 44 G CA 0.180 45.276 45.100 -0.006 0.000 0.671 44 G HN -0.257 7.867 8.290 0.000 0.166 0.521 45 M N -4.669 114.932 119.600 0.002 0.000 2.849 45 M HA 0.432 5.008 4.480 0.016 -0.087 0.299 45 M C -1.936 174.359 176.300 -0.008 0.000 1.223 45 M CA -1.694 53.614 55.300 0.013 0.000 0.856 45 M CB 3.136 35.754 32.600 0.030 0.000 1.680 45 M HN -0.924 7.325 8.290 0.005 0.044 0.506 46 K N -1.054 119.345 120.400 -0.001 0.000 2.464 46 K HA 0.383 4.629 4.320 -0.123 0.000 0.253 46 K C -2.604 174.040 176.600 0.073 0.000 0.933 46 K CA -0.408 55.806 56.287 -0.122 0.000 0.801 46 K CB 4.182 36.430 32.500 -0.420 0.000 1.271 46 K HN 0.122 8.408 8.250 0.059 0.000 0.430 47 L N 5.380 126.617 121.223 0.024 0.000 2.476 47 L HA 0.945 5.702 4.340 0.278 -0.251 0.269 47 L C -2.312 174.459 176.870 -0.166 0.000 0.965 47 L CA -1.574 53.342 54.840 0.126 0.000 0.845 47 L CB 4.435 46.628 42.059 0.223 0.000 1.259 47 L HN 0.418 8.572 8.230 -0.127 0.000 0.403 48 G N 2.811 111.644 108.800 0.055 0.000 2.461 48 G HA2 0.800 4.532 3.960 -0.561 0.000 0.329 48 G HA3 0.800 4.744 3.960 -0.026 0.000 0.329 48 G C -2.477 172.119 174.900 -0.506 0.000 1.170 48 G CA -1.982 42.952 45.100 -0.276 0.000 0.935 48 G HN 0.631 9.037 8.290 0.194 0.000 0.492 49 L N 0.146 120.952 121.223 -0.695 0.000 2.377 49 L HA 0.694 5.116 4.340 -0.309 -0.267 0.270 49 L C -1.389 175.299 176.870 -0.304 0.000 0.991 49 L CA -1.333 53.247 54.840 -0.433 0.000 0.851 49 L CB 2.004 43.848 42.059 -0.359 0.000 1.218 49 L HN 0.468 7.986 8.230 -1.011 0.106 0.420 50 W N 5.719 126.934 121.300 -0.142 0.000 2.349 50 W HA 0.335 5.219 4.660 0.373 0.000 0.309 50 W C -1.372 175.203 176.519 0.093 0.000 1.083 50 W CA -2.618 54.815 57.345 0.146 0.000 1.224 50 W CB 2.143 31.739 29.460 0.227 0.000 1.256 50 W HN 0.037 8.319 8.180 0.171 0.000 0.461 51 S N 7.027 122.982 115.700 0.426 0.000 2.531 51 S HA 0.344 5.189 4.470 0.173 -0.271 0.279 51 S C 1.898 176.480 174.600 -0.030 0.000 1.305 51 S CA -0.136 58.165 58.200 0.169 0.000 1.058 51 S CB 1.259 64.541 63.200 0.137 0.000 0.899 51 S HN -0.184 8.488 8.310 0.604 0.000 0.493 52 R N 8.343 128.857 120.500 0.023 0.000 2.189 52 R HA -0.294 3.939 4.340 -0.179 0.000 0.223 52 R C 0.822 177.082 176.300 -0.067 0.000 1.092 52 R CA 2.574 58.649 56.100 -0.042 0.000 0.989 52 R CB -0.542 29.824 30.300 0.111 0.000 0.876 52 R HN 0.344 8.683 8.270 0.115 0.000 0.457 53 H N -5.068 114.000 119.070 -0.002 0.000 2.555 53 H HA -0.034 4.512 4.556 -0.016 0.000 0.269 53 H C 0.088 175.418 175.328 0.002 0.000 0.988 53 H CA 1.091 57.139 56.048 0.001 0.000 1.178 53 H CB -0.082 29.697 29.762 0.027 0.000 1.373 53 H HN -0.537 7.748 8.280 0.082 0.043 0.588 54 T N -1.550 112.766 114.554 -0.396 0.000 3.144 54 T HA 0.041 4.328 4.350 -0.104 0.000 0.290 54 T C -0.812 173.781 174.700 -0.178 0.000 0.966 54 T CA -0.572 61.398 62.100 -0.216 0.000 0.907 54 T CB 0.680 69.421 68.868 -0.210 0.000 1.152 54 T HN -0.459 7.359 8.240 -0.407 0.178 0.532 55 V N 3.067 122.660 119.914 -0.536 0.000 2.811 55 V HA -0.089 2.784 4.120 -2.078 0.000 0.302 55 V C -1.856 173.889 176.094 -0.582 0.000 1.063 55 V CA 0.061 61.692 62.300 -1.116 0.000 1.088 55 V CB 0.913 32.083 31.823 -1.088 0.000 0.982 55 V HN -1.091 6.724 8.190 -0.436 0.114 0.485 56 E N 6.753 126.614 120.200 -0.564 0.000 2.216 56 E HA 0.297 4.615 4.350 -0.185 -0.079 0.260 56 E C -1.889 174.594 176.600 -0.196 0.000 0.880 56 E CA -2.987 53.292 56.400 -0.202 0.000 0.765 56 E CB 1.781 31.492 29.700 0.018 0.000 1.174 56 E HN 0.139 7.881 8.360 -1.031 0.000 0.417 57 P HA 0.147 4.498 4.420 -0.114 0.000 0.275 57 P C -1.895 175.280 177.300 -0.209 0.000 1.227 57 P CA -0.590 62.418 63.100 -0.154 0.000 0.781 57 P CB 0.788 32.418 31.700 -0.117 0.000 0.906 58 K N 2.250 122.553 120.400 -0.161 0.000 2.436 58 K HA -0.227 4.113 4.320 -0.207 -0.145 0.282 58 K C -0.320 176.196 176.600 -0.140 0.000 1.044 58 K CA 0.487 56.681 56.287 -0.155 0.000 1.028 58 K CB 0.323 32.768 32.500 -0.091 0.000 0.919 58 K HN 0.071 8.248 8.250 -0.120 0.000 0.474 59 A N 6.481 129.204 122.820 -0.161 0.000 2.499 59 A HA 0.228 4.486 4.320 -0.104 0.000 0.280 59 A C -0.824 176.708 177.584 -0.087 0.000 1.135 59 A CA -0.623 51.332 52.037 -0.137 0.000 0.744 59 A CB 1.742 20.620 19.000 -0.203 0.000 1.213 59 A HN -0.145 7.891 8.150 -0.190 0.000 0.434 60 S N 3.817 119.494 115.700 -0.039 0.000 3.036 60 S HA 0.038 4.524 4.470 0.026 0.000 0.301 60 S C -1.303 173.311 174.600 0.024 0.000 1.205 60 S CA -0.101 58.102 58.200 0.006 0.000 0.999 60 S CB -0.861 62.343 63.200 0.008 0.000 1.337 60 S HN 0.181 8.465 8.310 -0.042 0.000 0.515 61 V N 5.607 125.563 119.914 0.071 0.000 2.925 61 V HA 0.278 4.447 4.120 0.082 0.000 0.311 61 V C -1.336 174.939 176.094 0.301 0.000 1.104 61 V CA -0.975 61.402 62.300 0.128 0.000 0.954 61 V CB 3.569 35.430 31.823 0.064 0.000 1.022 61 V HN -0.376 7.869 8.190 0.092 0.000 0.427 62 T N 0.999 115.674 114.554 0.201 0.000 3.109 62 T HA 0.192 4.594 4.350 0.087 0.000 0.311 62 T C -0.167 174.556 174.700 0.039 0.000 1.011 62 T CA -1.082 61.069 62.100 0.084 0.000 1.026 62 T CB 1.890 70.725 68.868 -0.056 0.000 1.047 62 T HN 0.067 8.381 8.240 0.123 0.000 0.448 63 G N 4.926 113.747 108.800 0.035 0.000 2.175 63 G HA2 -0.282 3.809 3.960 0.005 0.000 0.244 63 G HA3 -0.282 3.670 3.960 -0.012 0.000 0.244 63 G C -0.739 174.230 174.900 0.115 0.000 0.982 63 G CA 0.524 45.645 45.100 0.036 0.000 0.641 63 G HN 0.116 8.400 8.290 -0.010 0.000 0.527 64 G N 0.629 109.551 108.800 0.203 0.000 2.422 64 G HA2 -0.103 3.906 3.960 0.082 0.000 0.218 64 G HA3 -0.103 3.926 3.960 0.116 0.000 0.218 64 G C -0.696 174.282 174.900 0.130 0.000 1.140 64 G CA 0.405 45.585 45.100 0.135 0.000 0.775 64 G HN -0.290 8.122 8.290 0.307 0.062 0.545 65 G N -3.067 105.871 108.800 0.229 0.000 2.494 65 G HA2 0.095 4.133 3.960 0.131 0.000 0.308 65 G HA3 0.095 4.125 3.960 0.118 0.000 0.308 65 G C -2.592 172.481 174.900 0.288 0.000 1.263 65 G CA 0.216 45.426 45.100 0.182 0.000 0.840 65 G HN -0.509 8.024 8.290 0.404 0.000 0.479 66 G N -1.710 107.211 108.800 0.202 0.000 3.450 66 G HA2 -0.263 3.780 3.960 0.137 0.000 0.668 66 G HA3 -0.263 3.869 3.960 0.287 0.000 0.668 66 G C -1.925 173.074 174.900 0.165 0.000 0.941 66 G CA -0.246 44.974 45.100 0.199 0.000 0.766 66 G HN -0.026 8.342 8.290 0.130 0.000 0.451 67 E N 3.418 123.690 120.200 0.120 0.000 2.199 67 E HA 0.579 5.227 4.350 0.151 -0.207 0.265 67 E C -1.207 175.469 176.600 0.126 0.000 0.882 67 E CA -1.624 54.850 56.400 0.123 0.000 0.759 67 E CB 3.310 33.058 29.700 0.080 0.000 1.148 67 E HN -0.115 8.302 8.360 0.096 0.000 0.412 68 L N 5.450 126.788 121.223 0.191 0.000 2.301 68 L HA 0.273 4.660 4.340 0.079 0.000 0.278 68 L C -1.725 175.284 176.870 0.231 0.000 1.022 68 L CA -1.164 53.775 54.840 0.166 0.000 0.854 68 L CB 1.640 43.834 42.059 0.225 0.000 1.226 68 L HN 0.590 8.965 8.230 0.241 0.000 0.429 69 A N 5.423 128.329 122.820 0.143 0.000 2.310 69 A HA 0.276 5.064 4.320 0.389 -0.235 0.300 69 A C -0.611 177.130 177.584 0.262 0.000 1.269 69 A CA -1.313 50.883 52.037 0.265 0.000 0.909 69 A CB 0.230 19.333 19.000 0.171 0.000 1.144 69 A HN 0.402 8.594 8.150 0.071 0.000 0.540 70 F N 5.289 125.420 119.950 0.302 0.000 2.404 70 F HA -0.001 4.659 4.527 0.222 0.000 0.359 70 F C -0.752 175.170 175.800 0.203 0.000 1.134 70 F CA -0.880 57.272 58.000 0.253 0.000 1.160 70 F CB 0.808 39.976 39.000 0.280 0.000 1.186 70 F HN 0.125 8.832 8.300 0.871 0.116 0.526 71 R N 4.496 125.140 120.500 0.240 0.000 2.265 71 R HA 0.138 4.378 4.340 -0.167 0.000 0.314 71 R C -0.624 175.683 176.300 0.011 0.000 1.053 71 R CA -0.404 55.713 56.100 0.028 0.000 0.931 71 R CB 0.826 31.140 30.300 0.023 0.000 1.024 71 R HN 0.365 8.753 8.270 0.196 0.000 0.457 72 V N 2.250 122.121 119.914 -0.072 0.000 3.001 72 V HA 0.555 4.677 4.120 0.004 0.000 0.314 72 V C 0.182 176.245 176.094 -0.051 0.000 1.099 72 V CA -3.183 59.102 62.300 -0.025 0.000 0.989 72 V CB 3.064 34.891 31.823 0.007 0.000 1.040 72 V HN -0.151 7.919 8.190 -0.200 0.000 0.434 73 E N 0.510 120.698 120.200 -0.019 0.000 2.150 73 E HA -0.322 4.021 4.350 -0.012 0.000 0.193 73 E C -0.439 176.159 176.600 -0.004 0.000 0.985 73 E CA 2.193 58.587 56.400 -0.011 0.000 0.814 73 E CB 0.131 29.829 29.700 -0.004 0.000 0.752 73 E HN 0.550 8.905 8.360 -0.009 0.000 0.466 74 N N -5.383 113.314 118.700 -0.005 0.000 3.179 74 N HA -0.051 4.698 4.740 0.015 0.000 0.250 74 N C -1.499 174.014 175.510 0.006 0.000 1.507 74 N CA -0.791 52.259 53.050 -0.000 0.000 0.883 74 N CB 1.496 39.972 38.487 -0.017 0.000 1.435 74 N HN -0.847 7.528 8.380 -0.007 0.000 0.532 75 D N -3.571 116.815 120.400 -0.023 0.000 2.178 75 D HA -0.305 4.423 4.640 0.148 0.000 0.201 75 D C 1.100 177.357 176.300 -0.072 0.000 0.980 75 D CA 3.086 57.051 54.000 -0.057 0.000 0.842 75 D CB -0.357 40.230 40.800 -0.354 0.000 0.948 75 D HN 0.329 8.669 8.370 -0.050 0.000 0.472 76 A N -0.579 122.188 122.820 -0.088 0.000 1.898 76 A HA -0.255 3.998 4.320 -0.111 0.000 0.216 76 A C 2.206 179.758 177.584 -0.052 0.000 1.181 76 A CA 2.792 54.779 52.037 -0.083 0.000 0.620 76 A CB -0.604 18.349 19.000 -0.078 0.000 0.819 76 A HN -0.290 8.042 8.150 -0.083 -0.231 0.442 77 Q N -2.534 117.247 119.800 -0.032 0.000 2.291 77 Q HA -0.250 4.223 4.340 -0.041 -0.157 0.206 77 Q C 2.245 178.227 176.000 -0.030 0.000 0.976 77 Q CA 2.212 57.998 55.803 -0.029 0.000 0.875 77 Q CB -0.664 28.066 28.738 -0.014 0.000 0.927 77 Q HN -0.430 7.823 8.270 -0.028 0.000 0.450 78 V N -0.811 119.114 119.914 0.019 0.000 2.358 78 V HA -0.449 3.687 4.120 0.027 0.000 0.246 78 V C 1.772 177.832 176.094 -0.057 0.000 1.047 78 V CA 4.786 67.115 62.300 0.049 0.000 1.035 78 V CB -0.477 31.488 31.823 0.236 0.000 0.658 78 V HN -0.692 7.379 8.190 0.042 0.144 0.452 79 D N -1.451 118.915 120.400 -0.057 0.000 2.183 79 D HA -0.214 4.285 4.640 -0.235 0.000 0.203 79 D C 2.008 178.246 176.300 -0.104 0.000 0.969 79 D CA 3.312 57.228 54.000 -0.140 0.000 0.842 79 D CB 0.099 40.810 40.800 -0.147 0.000 0.957 79 D HN -0.642 7.621 8.370 -0.018 0.096 0.484 80 E N -0.607 119.535 120.200 -0.096 0.000 2.047 80 E HA -0.313 3.997 4.350 -0.066 0.000 0.191 80 E C 2.390 178.901 176.600 -0.149 0.000 0.987 80 E CA 3.118 59.464 56.400 -0.090 0.000 0.799 80 E CB -0.013 29.643 29.700 -0.073 0.000 0.752 80 E HN -0.202 8.107 8.360 -0.086 0.000 0.449 81 T N 2.301 116.709 114.554 -0.245 0.000 2.867 81 T HA -0.300 3.748 4.350 -0.502 0.000 0.268 81 T C 1.454 175.738 174.700 -0.693 0.000 1.057 81 T CA 4.335 66.114 62.100 -0.535 0.000 1.136 81 T CB -0.294 68.216 68.868 -0.596 0.000 0.874 81 T HN -0.536 7.590 8.240 -0.192 0.000 0.466 82 F N 3.407 123.000 119.950 -0.595 0.000 2.026 82 F HA -0.525 3.619 4.527 -0.639 0.000 0.296 82 F C 0.608 176.250 175.800 -0.264 0.000 1.133 82 F CA 3.827 61.466 58.000 -0.601 0.000 1.188 82 F CB -0.363 38.168 39.000 -0.781 0.000 0.968 82 F HN -0.374 7.677 8.300 -0.235 0.108 0.476 83 A N -2.193 120.693 122.820 0.110 0.000 1.930 83 A HA -0.354 4.047 4.320 0.134 0.000 0.217 83 A C 2.140 179.735 177.584 0.018 0.000 1.175 83 A CA 2.722 54.821 52.037 0.103 0.000 0.627 83 A CB -0.707 18.360 19.000 0.112 0.000 0.815 83 A HN -0.261 7.967 8.150 0.130 0.000 0.443 84 G N -1.572 107.215 108.800 -0.022 0.000 2.421 84 G HA2 -0.263 3.715 3.960 0.030 0.000 0.216 84 G HA3 -0.263 3.692 3.960 -0.008 0.000 0.216 84 G C 1.172 176.158 174.900 0.144 0.000 1.171 84 G CA 1.733 46.847 45.100 0.024 0.000 0.775 84 G HN -0.242 8.004 8.290 -0.073 0.000 0.543 85 W N 1.038 122.288 121.300 -0.084 0.000 2.358 85 W HA -0.197 4.400 4.660 -0.104 0.000 0.303 85 W C 2.074 178.552 176.519 -0.070 0.000 1.208 85 W CA 0.414 57.706 57.345 -0.088 0.000 1.274 85 W CB -0.583 28.828 29.460 -0.081 0.000 1.138 85 W HN -0.603 7.597 8.180 0.033 0.000 0.515 86 K N 0.316 120.777 120.400 0.101 0.000 2.063 86 K HA -0.406 3.909 4.320 -0.008 0.000 0.208 86 K C 2.123 178.742 176.600 0.032 0.000 1.048 86 K CA 2.982 59.264 56.287 -0.008 0.000 0.928 86 K CB -0.065 32.354 32.500 -0.135 0.000 0.713 86 K HN -0.307 7.971 8.250 0.048 0.000 0.442 87 A N -2.628 120.219 122.820 0.046 0.000 2.066 87 A HA -0.068 4.272 4.320 0.034 0.000 0.218 87 A C 1.749 179.364 177.584 0.051 0.000 1.157 87 A CA 2.345 54.407 52.037 0.043 0.000 0.670 87 A CB -0.443 18.580 19.000 0.038 0.000 0.804 87 A HN -0.277 7.903 8.150 0.049 0.000 0.453 88 S N -1.740 114.005 115.700 0.074 0.000 2.575 88 S HA -0.011 4.491 4.470 0.054 0.000 0.215 88 S C 0.415 175.084 174.600 0.115 0.000 0.966 88 S CA -0.369 57.875 58.200 0.074 0.000 0.911 88 S CB 0.718 63.946 63.200 0.047 0.000 0.780 88 S HN -0.570 7.627 8.310 0.096 0.170 0.514 89 G N -0.273 108.585 108.800 0.098 0.000 2.270 89 G HA2 -0.221 3.761 3.960 0.037 0.000 0.224 89 G HA3 -0.221 3.778 3.960 0.065 0.000 0.224 89 G C -0.983 173.953 174.900 0.061 0.000 1.079 89 G CA -0.135 45.007 45.100 0.070 0.000 0.807 89 G HN -0.640 7.535 8.290 0.083 0.165 0.492 90 V N -0.363 119.599 119.914 0.081 0.000 2.686 90 V HA 0.116 4.200 4.120 -0.059 0.000 0.295 90 V C -0.398 175.683 176.094 -0.022 0.000 1.057 90 V CA -1.527 60.789 62.300 0.026 0.000 1.012 90 V CB 1.197 33.081 31.823 0.102 0.000 1.006 90 V HN -0.719 7.532 8.190 0.102 0.000 0.477 91 A N 8.779 131.558 122.820 -0.069 0.000 1.858 91 A HA -0.139 4.151 4.320 -0.049 0.000 0.216 91 A C -0.218 177.355 177.584 -0.018 0.000 1.190 91 A CA 1.859 53.863 52.037 -0.055 0.000 0.617 91 A CB 0.318 19.268 19.000 -0.083 0.000 0.827 91 A HN 0.192 8.271 8.150 -0.118 0.000 0.443 92 M N -2.296 117.304 119.600 0.001 0.000 3.865 92 M HA -0.260 4.270 4.480 0.084 0.000 0.160 92 M C -2.082 174.258 176.300 0.068 0.000 1.498 92 M CA 0.410 55.742 55.300 0.052 0.000 1.040 92 M CB -0.408 32.193 32.600 0.003 0.000 1.331 92 M HN -0.604 7.675 8.290 -0.019 0.000 0.362 93 L N 0.793 122.054 121.223 0.063 0.000 2.445 93 L HA 0.466 4.861 4.340 0.091 0.000 0.252 93 L C -1.344 175.581 176.870 0.091 0.000 1.105 93 L CA -0.919 53.964 54.840 0.071 0.000 0.943 93 L CB -2.384 39.696 42.059 0.034 0.000 1.277 93 L HN -0.059 8.194 8.230 0.037 0.000 0.465 94 Q N 2.132 122.030 119.800 0.164 0.000 2.766 94 Q HA 0.012 4.429 4.340 0.128 0.000 0.240 94 Q C -2.198 173.977 176.000 0.291 0.000 0.993 94 Q CA 0.127 56.038 55.803 0.180 0.000 1.006 94 Q CB 1.792 30.604 28.738 0.124 0.000 1.804 94 Q HN -0.118 8.278 8.270 0.210 0.000 0.464 95 Q N 5.184 125.107 119.800 0.205 0.000 2.294 95 Q HA 0.353 4.826 4.340 0.221 0.000 0.257 95 Q C -1.970 174.131 176.000 0.167 0.000 0.955 95 Q CA -2.336 53.576 55.803 0.182 0.000 0.936 95 Q CB 0.534 29.332 28.738 0.100 0.000 1.188 95 Q HN 0.150 8.508 8.270 0.146 0.000 0.420 96 P HA -0.085 4.528 4.420 0.031 -0.175 0.263 96 P C -1.711 175.419 177.300 -0.284 0.000 1.247 96 P CA -0.145 62.902 63.100 -0.087 0.000 0.876 96 P CB -0.390 31.157 31.700 -0.254 0.000 0.928 97 A N 5.467 128.130 122.820 -0.262 0.000 2.413 97 A HA 0.311 4.669 4.320 0.064 0.000 0.307 97 A C -1.746 175.808 177.584 -0.049 0.000 1.087 97 A CA -1.740 50.254 52.037 -0.072 0.000 0.750 97 A CB 3.554 22.561 19.000 0.012 0.000 1.296 97 A HN 0.150 8.173 8.150 -0.210 0.000 0.423 98 K N 2.332 122.835 120.400 0.171 0.000 2.294 98 K HA -0.122 4.369 4.320 0.285 0.000 0.288 98 K C -0.348 176.286 176.600 0.057 0.000 1.072 98 K CA -0.081 56.324 56.287 0.195 0.000 0.960 98 K CB -1.882 30.728 32.500 0.183 0.000 1.043 98 K HN 0.315 8.688 8.250 0.205 0.000 0.455 99 M N 5.024 124.643 119.600 0.032 0.000 2.363 99 M HA 0.157 4.597 4.480 -0.066 0.000 0.280 99 M C 1.549 177.746 176.300 -0.171 0.000 1.182 99 M CA -0.014 55.254 55.300 -0.053 0.000 0.974 99 M CB 1.205 33.816 32.600 0.019 0.000 1.452 99 M HN 0.140 8.473 8.290 0.071 0.000 0.507 100 E N 0.920 120.871 120.200 -0.415 0.000 2.153 100 E HA -0.220 3.926 4.350 -0.339 0.000 0.194 100 E C 0.531 176.799 176.600 -0.554 0.000 0.988 100 E CA 2.537 58.598 56.400 -0.565 0.000 0.811 100 E CB -0.377 28.822 29.700 -0.836 0.000 0.746 100 E HN 0.571 8.659 8.360 -0.453 0.000 0.466 101 F N -4.578 115.338 119.950 -0.056 0.000 2.789 101 F HA 0.005 4.398 4.527 -0.224 0.000 0.300 101 F C -0.450 175.258 175.800 -0.155 0.000 1.132 101 F CA -0.488 57.449 58.000 -0.106 0.000 1.404 101 F CB 0.281 39.307 39.000 0.042 0.000 1.114 101 F HN -0.457 7.396 8.300 -0.695 0.029 0.584 102 G N -3.124 105.691 108.800 0.025 0.000 2.316 102 G HA2 -0.221 3.743 3.960 0.007 0.000 0.349 102 G HA3 -0.221 4.025 3.960 0.144 -0.200 0.349 102 G C -2.535 172.493 174.900 0.212 0.000 1.274 102 G CA -0.665 44.491 45.100 0.092 0.000 1.018 102 G HN -0.765 7.313 8.290 -0.034 0.192 0.486 103 Y N 2.457 122.823 120.300 0.110 0.000 2.624 103 Y HA 0.076 4.793 4.550 0.084 -0.116 0.354 103 Y C -1.219 174.805 175.900 0.208 0.000 1.051 103 Y CA -0.090 58.078 58.100 0.112 0.000 1.377 103 Y CB -0.088 38.408 38.460 0.059 0.000 1.168 103 Y HN -0.057 8.412 8.280 0.315 0.000 0.525 104 T N 9.700 124.225 114.554 -0.049 0.000 2.895 104 T HA 0.391 5.000 4.350 0.236 -0.117 0.283 104 T C -2.238 172.460 174.700 -0.003 0.000 1.014 104 T CA -1.665 60.484 62.100 0.081 0.000 1.037 104 T CB 2.272 71.230 68.868 0.149 0.000 1.006 104 T HN 0.417 8.593 8.240 -0.106 0.000 0.468 105 F N 5.733 125.669 119.950 -0.025 0.000 2.591 105 F HA 0.366 4.882 4.527 -0.019 0.000 0.309 105 F C -3.079 172.788 175.800 0.112 0.000 1.098 105 F CA -1.119 56.886 58.000 0.008 0.000 0.937 105 F CB 4.276 43.279 39.000 0.004 0.000 1.250 105 F HN 0.317 8.756 8.300 0.232 0.000 0.447 106 T N 7.779 121.952 114.554 -0.635 0.000 2.928 106 T HA 0.449 4.663 4.350 -0.463 -0.141 0.296 106 T C -1.505 172.797 174.700 -0.664 0.000 1.000 106 T CA -1.384 60.396 62.100 -0.534 0.000 0.989 106 T CB 2.233 71.015 68.868 -0.143 0.000 1.005 106 T HN 0.077 8.108 8.240 -0.347 0.000 0.442 107 A N 4.696 127.213 122.820 -0.504 0.000 2.282 107 A HA 0.460 4.697 4.320 -0.138 0.000 0.324 107 A C -2.098 175.433 177.584 -0.088 0.000 1.119 107 A CA -2.288 49.635 52.037 -0.191 0.000 0.880 107 A CB 2.655 21.708 19.000 0.089 0.000 1.294 107 A HN 0.453 8.276 8.150 -0.358 0.113 0.493 108 A N -0.301 122.477 122.820 -0.069 0.000 2.375 108 A HA 0.757 5.242 4.320 -0.106 -0.228 0.295 108 A C -0.957 176.529 177.584 -0.163 0.000 1.066 108 A CA -1.512 50.461 52.037 -0.107 0.000 0.722 108 A CB 2.449 21.394 19.000 -0.092 0.000 1.206 108 A HN 0.223 8.350 8.150 -0.038 0.000 0.435 109 D N 4.388 124.635 120.400 -0.255 0.000 2.414 109 D HA 0.290 4.707 4.640 -0.372 0.000 0.251 109 D C -0.417 175.622 176.300 -0.435 0.000 1.252 109 D CA -1.681 52.063 54.000 -0.426 0.000 0.999 109 D CB -0.617 39.827 40.800 -0.595 0.000 1.093 109 D HN -0.276 7.952 8.370 -0.236 0.000 0.515 110 P HA -0.222 4.038 4.420 -0.266 0.000 0.218 110 P C 0.067 177.174 177.300 -0.322 0.000 1.154 110 P CA 2.439 65.324 63.100 -0.360 0.000 0.872 110 P CB 0.096 31.569 31.700 -0.379 0.000 0.790 111 D N -6.227 113.924 120.400 -0.414 0.000 2.349 111 D HA 0.062 4.534 4.640 -0.282 0.000 0.215 111 D C -1.465 174.450 176.300 -0.642 0.000 1.016 111 D CA 0.142 53.883 54.000 -0.432 0.000 0.870 111 D CB 0.208 40.801 40.800 -0.346 0.000 0.917 111 D HN -0.477 7.731 8.370 -0.491 -0.133 0.524 112 S N -3.665 111.661 115.700 -0.624 0.000 3.644 112 S HA -0.402 3.935 4.470 -0.340 -0.072 0.584 112 S C -1.651 172.632 174.600 -0.528 0.000 0.658 112 S CA 1.473 59.406 58.200 -0.446 0.000 1.414 112 S CB -2.105 60.947 63.200 -0.245 0.000 0.901 112 S HN -0.535 7.362 8.310 -0.572 0.070 0.867 113 H N 0.800 119.814 119.070 -0.093 0.000 2.572 113 H HA 0.259 4.788 4.556 -0.044 0.000 0.359 113 H C -0.377 174.958 175.328 0.010 0.000 1.134 113 H CA -1.494 54.535 56.048 -0.031 0.000 1.187 113 H CB 2.989 32.776 29.762 0.041 0.000 1.597 113 H HN -0.217 8.068 8.280 -0.343 -0.211 0.524 114 R N 3.535 124.128 120.500 0.153 0.000 2.441 114 R HA 0.076 4.621 4.340 0.044 -0.178 0.300 114 R C -0.989 175.402 176.300 0.152 0.000 1.284 114 R CA -0.106 56.053 56.100 0.099 0.000 1.069 114 R CB -0.842 29.506 30.300 0.080 0.000 1.087 114 R HN 0.011 8.388 8.270 0.180 0.000 0.519 115 L N 5.212 126.518 121.223 0.138 0.000 2.302 115 L HA 0.194 4.951 4.340 0.481 -0.128 0.285 115 L C -0.655 176.374 176.870 0.265 0.000 1.090 115 L CA -0.884 54.137 54.840 0.301 0.000 0.866 115 L CB -0.486 41.623 42.059 0.083 0.000 1.244 115 L HN 0.233 8.492 8.230 0.049 0.000 0.435 116 R N 6.640 127.354 120.500 0.357 0.000 2.391 116 R HA 0.347 4.931 4.340 0.066 -0.205 0.310 116 R C -1.109 175.434 176.300 0.405 0.000 1.174 116 R CA -1.832 54.411 56.100 0.238 0.000 1.118 116 R CB 0.136 30.534 30.300 0.164 0.000 1.134 116 R HN 0.508 8.933 8.270 0.446 0.113 0.524 117 V N 8.630 128.730 119.914 0.309 0.000 2.406 117 V HA 0.409 5.060 4.120 0.480 -0.243 0.272 117 V C -1.295 175.044 176.094 0.408 0.000 1.043 117 V CA -0.492 62.030 62.300 0.371 0.000 0.915 117 V CB 0.120 32.069 31.823 0.210 0.000 0.988 117 V HN 0.304 8.559 8.190 0.108 0.000 0.466 118 Y N 4.505 124.939 120.300 0.224 0.000 2.576 118 Y HA 0.944 5.814 4.550 0.190 -0.205 0.346 118 Y C -3.020 173.017 175.900 0.229 0.000 1.018 118 Y CA -3.520 54.708 58.100 0.213 0.000 1.050 118 Y CB 3.682 42.273 38.460 0.218 0.000 1.280 118 Y HN 0.018 8.569 8.280 0.451 0.000 0.474 119 A N 0.663 123.572 122.820 0.148 0.000 2.310 119 A HA 0.505 4.757 4.320 -0.113 0.000 0.304 119 A C -2.019 175.677 177.584 0.185 0.000 1.231 119 A CA -2.280 49.791 52.037 0.057 0.000 0.799 119 A CB 1.962 21.045 19.000 0.138 0.000 1.162 119 A HN 0.341 8.579 8.150 0.334 0.112 0.486 120 F N 6.666 126.624 119.950 0.014 0.000 2.506 120 F HA 0.144 5.132 4.527 0.387 -0.230 0.371 120 F C -0.017 175.869 175.800 0.143 0.000 1.078 120 F CA -0.470 57.656 58.000 0.210 0.000 1.195 120 F CB 1.291 40.428 39.000 0.227 0.000 1.099 120 F HN 0.361 8.709 8.300 0.081 0.000 0.548 121 A N 8.903 131.526 122.820 -0.330 0.000 2.671 121 A HA 0.138 4.425 4.320 -0.056 0.000 0.306 121 A C -1.267 176.149 177.584 -0.280 0.000 1.473 121 A CA -0.189 51.715 52.037 -0.222 0.000 1.155 121 A CB -1.060 17.832 19.000 -0.179 0.000 1.123 121 A HN -0.101 7.766 8.150 -0.473 0.000 0.545 122 G N 0.000 108.836 108.800 0.060 0.000 5.446 122 G HA2 0.000 nan 3.960 nan 0.000 0.244 122 G HA3 0.000 4.164 3.960 0.340 0.000 0.244 122 G CA 0.000 45.245 45.100 0.242 0.000 0.502 122 G HN 0.000 8.362 8.290 0.120 0.000 0.925