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 1wt5_1_A DATA FIRST_RESID 1 DATA SEQUENCE QVQLVQSGAE VKKPGASVKV ScKASGYTFT SYWMHWVRQA PGQGLEWMGN DATA SEQUENCE IYPGSGGTNY AEKFKNRVTM TRDTSISTAY MELSRLRSDD TAVYYcARSG DATA SEQUENCE GPYFFDYWGQ GTLVT 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 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 1 Q C 0.000 175.977 176.000 -0.038 0.000 1.003 1 Q CA 0.000 55.802 55.803 -0.001 0.000 1.022 1 Q CB 0.000 28.755 28.738 0.028 0.000 1.108 2 V N 0.242 120.073 119.914 -0.140 0.000 2.644 2 V HA 0.808 4.926 4.120 -0.004 0.000 0.295 2 V C -0.819 175.240 176.094 -0.058 0.000 1.053 2 V CA -0.026 62.187 62.300 -0.145 0.000 0.987 2 V CB 1.686 33.231 31.823 -0.463 0.000 1.006 2 V HN 0.762 8.952 8.190 -0.000 0.000 0.472 3 Q N 4.435 124.249 119.800 0.024 0.000 2.323 3 Q HA 0.540 4.878 4.340 -0.004 0.000 0.271 3 Q C -1.527 174.520 176.000 0.078 0.000 1.048 3 Q CA -0.426 55.409 55.803 0.053 0.000 0.792 3 Q CB 2.253 31.011 28.738 0.033 0.000 1.280 3 Q HN 0.907 9.177 8.270 -0.000 0.000 0.441 4 L N 3.020 124.301 121.223 0.098 0.000 2.295 4 L HA 0.510 4.848 4.340 -0.004 0.000 0.281 4 L C -0.526 176.384 176.870 0.067 0.000 1.018 4 L CA -0.856 54.036 54.840 0.088 0.000 0.841 4 L CB 1.539 43.661 42.059 0.104 0.000 1.218 4 L HN 0.200 8.430 8.230 -0.000 0.000 0.424 5 V N 3.509 123.442 119.914 0.031 0.000 2.347 5 V HA 0.320 4.438 4.120 -0.004 0.000 0.280 5 V C 0.152 176.266 176.094 0.033 0.000 1.021 5 V CA -0.636 61.685 62.300 0.035 0.000 0.847 5 V CB 1.399 33.232 31.823 0.017 0.000 0.990 5 V HN 0.743 8.933 8.190 -0.000 0.000 0.444 6 Q N 1.958 121.796 119.800 0.064 0.000 2.185 6 Q HA 0.517 4.855 4.340 -0.004 0.000 0.225 6 Q C 0.435 176.481 176.000 0.077 0.000 0.983 6 Q CA -0.570 55.287 55.803 0.091 0.000 0.950 6 Q CB 1.304 30.121 28.738 0.131 0.000 1.176 6 Q HN 0.857 9.127 8.270 -0.000 0.000 0.510 7 S N -0.585 115.170 115.700 0.092 0.000 2.614 7 S HA 0.448 4.916 4.470 -0.004 0.000 0.265 7 S C 0.436 175.066 174.600 0.051 0.000 1.303 7 S CA -0.605 57.635 58.200 0.066 0.000 1.000 7 S CB 0.757 64.000 63.200 0.072 0.000 0.935 7 S HN 0.697 9.007 8.310 -0.000 0.000 0.551 8 G N 0.117 108.938 108.800 0.035 0.000 2.636 8 G HA2 0.488 4.446 3.960 -0.004 0.000 0.246 8 G HA3 0.488 4.446 3.960 -0.004 0.000 0.246 8 G C 0.384 175.295 174.900 0.017 0.000 1.216 8 G CA -0.437 44.679 45.100 0.025 0.000 0.854 8 G HN 1.256 9.546 8.290 -0.000 0.000 0.572 9 A N 0.211 123.040 122.820 0.015 0.000 2.536 9 A HA 0.434 4.751 4.320 -0.004 0.000 0.234 9 A C 0.459 178.042 177.584 -0.001 0.000 1.076 9 A CA 0.576 52.618 52.037 0.009 0.000 0.769 9 A CB 0.151 19.157 19.000 0.011 0.000 1.020 9 A HN 0.698 8.848 8.150 -0.000 0.000 0.508 10 E N -1.022 119.173 120.200 -0.009 0.000 2.390 10 E HA 0.486 4.834 4.350 -0.004 0.000 0.277 10 E C -1.775 174.814 176.600 -0.018 0.000 0.939 10 E CA -0.732 55.656 56.400 -0.020 0.000 0.769 10 E CB 2.355 32.029 29.700 -0.042 0.000 1.251 10 E HN 0.519 8.879 8.360 -0.000 0.000 0.450 11 V N 2.517 122.421 119.914 -0.018 0.000 2.495 11 V HA 0.547 4.665 4.120 -0.004 0.000 0.298 11 V C -1.413 174.669 176.094 -0.020 0.000 1.031 11 V CA -0.347 61.946 62.300 -0.012 0.000 0.871 11 V CB 1.317 33.137 31.823 -0.006 0.000 0.988 11 V HN 0.484 8.674 8.190 -0.000 0.000 0.432 12 K N 4.405 124.793 120.400 -0.020 0.000 2.385 12 K HA 0.594 4.912 4.320 -0.004 0.000 0.248 12 K C -1.103 175.488 176.600 -0.015 0.000 0.955 12 K CA -0.898 55.374 56.287 -0.025 0.000 0.816 12 K CB 2.245 34.721 32.500 -0.042 0.000 1.250 12 K HN 0.675 8.925 8.250 -0.000 0.000 0.434 13 K N 1.261 121.651 120.400 -0.017 0.000 2.174 13 K HA 0.389 4.707 4.320 -0.004 0.000 0.275 13 K C -2.571 174.023 176.600 -0.010 0.000 1.015 13 K CA -1.890 54.391 56.287 -0.011 0.000 0.933 13 K CB -0.295 32.197 32.500 -0.012 0.000 1.025 13 K HN 0.156 8.406 8.250 -0.000 0.000 0.463 14 P HA -0.028 4.392 4.420 -0.000 0.000 0.263 14 P C 0.741 178.037 177.300 -0.007 0.000 1.175 14 P CA 1.166 64.265 63.100 -0.002 0.000 0.761 14 P CB 0.498 32.200 31.700 0.002 0.000 0.794 15 G N 1.258 110.054 108.800 -0.007 0.000 2.284 15 G HA2 -0.235 3.722 3.960 -0.004 0.000 0.247 15 G HA3 -0.235 3.722 3.960 -0.004 0.000 0.247 15 G C 0.584 175.471 174.900 -0.020 0.000 1.012 15 G CA 0.164 45.257 45.100 -0.011 0.000 0.618 15 G HN 0.860 9.150 8.290 -0.000 0.000 0.521 16 A N -0.013 122.792 122.820 -0.024 0.000 2.292 16 A HA 0.802 5.120 4.320 -0.004 0.000 0.265 16 A C 0.882 178.437 177.584 -0.049 0.000 1.133 16 A CA 1.154 53.170 52.037 -0.035 0.000 0.807 16 A CB 0.467 19.446 19.000 -0.035 0.000 1.102 16 A HN 2.059 10.209 8.150 -0.000 0.000 0.502 17 S N -1.600 114.062 115.700 -0.063 0.000 2.568 17 S HA 0.658 5.125 4.470 -0.004 0.000 0.293 17 S C -0.905 173.631 174.600 -0.108 0.000 1.089 17 S CA -0.500 57.648 58.200 -0.087 0.000 0.945 17 S CB 1.359 64.508 63.200 -0.086 0.000 1.077 17 S HN 1.746 10.056 8.310 -0.000 0.000 0.485 18 V N 1.505 121.329 119.914 -0.151 0.000 2.656 18 V HA 0.713 4.831 4.120 -0.004 0.000 0.307 18 V C -1.110 174.860 176.094 -0.205 0.000 1.051 18 V CA -0.756 61.439 62.300 -0.175 0.000 0.893 18 V CB 1.828 33.517 31.823 -0.223 0.000 0.999 18 V HN 1.077 9.267 8.190 -0.000 0.000 0.426 19 K N 5.414 125.717 120.400 -0.162 0.000 2.449 19 K HA 0.657 4.974 4.320 -0.004 0.000 0.257 19 K C -1.558 174.983 176.600 -0.098 0.000 0.989 19 K CA -0.492 55.706 56.287 -0.149 0.000 0.916 19 K CB 1.594 34.024 32.500 -0.115 0.000 1.136 19 K HN 0.581 8.831 8.250 -0.000 0.000 0.439 20 V N 3.630 123.445 119.914 -0.164 0.000 2.439 20 V HA 0.275 4.393 4.120 -0.004 0.000 0.282 20 V C 0.141 176.284 176.094 0.081 0.000 1.039 20 V CA -0.623 61.639 62.300 -0.064 0.000 0.913 20 V CB 1.260 33.014 31.823 -0.114 0.000 0.983 20 V HN 0.905 9.095 8.190 -0.000 0.000 0.460 21 S N 3.487 119.307 115.700 0.199 0.000 2.651 21 S HA 0.629 5.097 4.470 -0.004 0.000 0.291 21 S C -0.482 174.238 174.600 0.200 0.000 1.141 21 S CA -0.688 57.603 58.200 0.152 0.000 1.027 21 S CB 1.738 65.011 63.200 0.123 0.000 1.043 21 S HN 0.904 9.214 8.310 -0.000 0.000 0.530 22 c N 2.652 121.280 118.600 0.048 0.000 2.919 22 c HA 0.559 5.127 4.570 -0.004 0.000 0.337 22 c C -0.571 173.447 174.090 -0.120 0.000 1.039 22 c CA -0.598 55.743 56.329 0.020 0.000 1.373 22 c CB -0.489 42.020 42.510 -0.002 0.000 1.843 22 c HN 1.078 9.308 8.230 -0.000 0.000 0.493 23 K N 4.027 124.347 120.400 -0.134 0.000 2.227 23 K HA 0.746 5.064 4.320 -0.004 0.000 0.280 23 K C -0.021 176.472 176.600 -0.178 0.000 1.041 23 K CA -0.009 56.142 56.287 -0.227 0.000 0.905 23 K CB 1.161 33.557 32.500 -0.174 0.000 1.068 23 K HN 0.813 9.063 8.250 -0.000 0.000 0.470 24 A N 2.523 125.166 122.820 -0.295 0.000 2.320 24 A HA 0.705 5.023 4.320 -0.004 0.000 0.334 24 A C -1.043 176.400 177.584 -0.236 0.000 1.147 24 A CA -0.554 51.398 52.037 -0.141 0.000 0.820 24 A CB 1.216 20.244 19.000 0.047 0.000 1.218 24 A HN 0.821 8.971 8.150 -0.000 0.000 0.482 25 S N -0.758 114.861 115.700 -0.134 0.000 2.552 25 S HA 0.698 5.166 4.470 -0.004 0.000 0.272 25 S C 0.217 174.786 174.600 -0.052 0.000 1.150 25 S CA 0.223 58.332 58.200 -0.152 0.000 0.849 25 S CB 1.003 64.141 63.200 -0.103 0.000 1.113 25 S HN 2.658 10.968 8.310 -0.000 0.000 0.458 26 G N 0.373 109.138 108.800 -0.058 0.000 2.278 26 G HA2 -0.070 3.888 3.960 -0.004 0.000 0.210 26 G HA3 -0.070 3.888 3.960 -0.004 0.000 0.210 26 G C -0.278 174.674 174.900 0.087 0.000 1.000 26 G CA 0.624 45.734 45.100 0.017 0.000 0.635 26 G HN 2.055 10.345 8.290 -0.000 0.000 0.495 27 Y N -0.725 119.550 120.300 -0.041 0.000 2.805 27 Y HA 0.781 5.329 4.550 -0.003 0.000 0.323 27 Y C 0.048 176.005 175.900 0.094 0.000 1.279 27 Y CA -0.759 57.349 58.100 0.013 0.000 1.103 27 Y CB 0.410 38.839 38.460 -0.053 0.000 1.324 27 Y HN 0.055 8.335 8.280 -0.000 0.000 0.498 28 T N 3.289 117.961 114.554 0.195 0.000 2.855 28 T HA 0.072 4.420 4.350 -0.004 0.000 0.290 28 T C 0.532 175.256 174.700 0.040 0.000 0.941 28 T CA -0.147 61.994 62.100 0.067 0.000 1.030 28 T CB -0.563 68.378 68.868 0.121 0.000 0.935 28 T HN 0.621 8.861 8.240 -0.000 0.000 0.564 29 F N 3.921 123.605 119.950 -0.444 0.000 2.115 29 F HA -0.244 4.280 4.527 -0.004 0.000 0.300 29 F C 2.457 178.177 175.800 -0.133 0.000 1.092 29 F CA 2.201 59.986 58.000 -0.359 0.000 1.245 29 F CB -0.667 38.122 39.000 -0.352 0.000 0.995 29 F HN 0.563 8.863 8.300 -0.000 0.000 0.481 30 T N -2.755 111.605 114.554 -0.323 0.000 3.160 30 T HA -0.001 4.346 4.350 -0.004 0.000 0.257 30 T C 1.513 175.831 174.700 -0.636 0.000 1.147 30 T CA 0.665 62.427 62.100 -0.563 0.000 1.064 30 T CB -0.811 67.864 68.868 -0.321 0.000 0.949 30 T HN 0.359 8.599 8.240 -0.000 0.000 0.526 31 S N -0.726 114.748 115.700 -0.377 0.000 2.568 31 S HA 0.381 4.849 4.470 -0.004 0.000 0.232 31 S C -0.527 173.758 174.600 -0.525 0.000 0.975 31 S CA -0.889 57.065 58.200 -0.410 0.000 0.949 31 S CB -0.423 62.553 63.200 -0.374 0.000 0.829 31 S HN 0.531 8.841 8.310 -0.000 0.000 0.479 32 Y N -0.624 119.605 120.300 -0.118 0.000 2.524 32 Y HA 0.557 5.105 4.550 -0.004 0.000 0.347 32 Y C -0.732 175.160 175.900 -0.013 0.000 1.005 32 Y CA -1.701 56.440 58.100 0.069 0.000 1.025 32 Y CB 0.744 39.263 38.460 0.098 0.000 1.275 32 Y HN 0.166 8.446 8.280 -0.000 0.000 0.460 33 W N 3.316 124.808 121.300 0.320 0.000 2.218 33 W HA 0.455 5.113 4.660 -0.003 0.000 0.326 33 W C -0.134 176.463 176.519 0.130 0.000 1.276 33 W CA -0.203 57.269 57.345 0.211 0.000 1.210 33 W CB 0.683 30.266 29.460 0.204 0.000 1.143 33 W HN 0.273 8.453 8.180 -0.000 0.000 0.563 34 M N 4.791 124.488 119.600 0.163 0.000 2.167 34 M HA 0.298 4.776 4.480 -0.004 0.000 0.333 34 M C -0.854 175.455 176.300 0.015 0.000 1.030 34 M CA -0.209 55.151 55.300 0.101 0.000 0.963 34 M CB 0.467 33.096 32.600 0.047 0.000 1.589 34 M HN 0.368 8.658 8.290 -0.000 0.000 0.431 35 H N 2.544 121.661 119.070 0.077 0.000 2.616 35 H HA 0.426 4.980 4.556 -0.003 0.000 0.353 35 H C -1.491 173.600 175.328 -0.395 0.000 1.170 35 H CA -0.487 55.599 56.048 0.063 0.000 1.212 35 H CB 1.230 31.224 29.762 0.386 0.000 1.653 35 H HN 0.688 8.968 8.280 -0.000 0.000 0.537 36 W N 1.171 122.417 121.300 -0.091 0.000 2.532 36 W HA 0.467 5.125 4.660 -0.004 0.000 0.321 36 W C -0.817 175.568 176.519 -0.224 0.000 1.037 36 W CA -0.443 56.825 57.345 -0.128 0.000 1.220 36 W CB 1.550 30.948 29.460 -0.104 0.000 1.361 36 W HN 0.155 8.335 8.180 -0.000 0.000 0.468 37 V N 4.186 124.112 119.914 0.021 0.000 2.735 37 V HA 0.640 4.758 4.120 -0.004 0.000 0.310 37 V C -0.210 175.954 176.094 0.116 0.000 1.061 37 V CA -1.375 60.945 62.300 0.033 0.000 0.913 37 V CB 1.986 33.796 31.823 -0.021 0.000 1.005 37 V HN 0.557 8.747 8.190 -0.000 0.000 0.428 38 R N 2.809 123.308 120.500 -0.002 0.000 2.803 38 R HA 0.679 5.016 4.340 -0.004 0.000 0.276 38 R C -0.823 175.466 176.300 -0.018 0.000 0.978 38 R CA -0.825 55.168 56.100 -0.179 0.000 0.939 38 R CB 2.078 31.973 30.300 -0.676 0.000 1.179 38 R HN 0.675 8.945 8.270 -0.000 0.000 0.472 39 Q N 2.540 122.331 119.800 -0.015 0.000 2.509 39 Q HA 0.435 4.772 4.340 -0.004 0.000 0.236 39 Q C -1.495 174.495 176.000 -0.017 0.000 1.073 39 Q CA -0.468 55.373 55.803 0.063 0.000 0.867 39 Q CB 1.360 30.211 28.738 0.189 0.000 1.181 39 Q HN 0.739 9.009 8.270 -0.000 0.000 0.526 40 A N 4.632 127.450 122.820 -0.003 0.000 2.337 40 A HA 0.687 5.005 4.320 -0.004 0.000 0.329 40 A C -2.529 175.076 177.584 0.035 0.000 1.146 40 A CA -1.883 50.160 52.037 0.009 0.000 0.800 40 A CB 0.774 19.790 19.000 0.026 0.000 1.220 40 A HN 0.593 8.743 8.150 -0.000 0.000 0.472 41 P HA 0.120 4.540 4.420 -0.000 0.000 0.257 41 P C 0.918 178.240 177.300 0.037 0.000 1.162 41 P CA 2.292 65.412 63.100 0.035 0.000 0.762 41 P CB 0.262 31.982 31.700 0.034 0.000 0.753 42 G N 2.844 111.664 108.800 0.033 0.000 2.323 42 G HA2 -0.255 3.702 3.960 -0.004 0.000 0.292 42 G HA3 -0.255 3.702 3.960 -0.004 0.000 0.292 42 G C 0.447 175.371 174.900 0.040 0.000 1.040 42 G CA 0.590 45.709 45.100 0.032 0.000 0.942 42 G HN 0.599 8.889 8.290 -0.000 0.000 0.506 43 Q N -1.552 118.276 119.800 0.047 0.000 1.859 43 Q HA 0.414 4.752 4.340 -0.004 0.000 0.180 43 Q C 1.771 177.812 176.000 0.068 0.000 0.765 43 Q CA 1.466 57.307 55.803 0.062 0.000 0.888 43 Q CB -0.155 28.629 28.738 0.076 0.000 1.230 43 Q HN 1.801 10.071 8.270 -0.000 0.000 0.402 44 G N 1.345 110.178 108.800 0.054 0.000 2.698 44 G HA2 -0.349 3.609 3.960 -0.004 0.000 0.346 44 G HA3 -0.349 3.609 3.960 -0.004 0.000 0.346 44 G C -0.240 174.705 174.900 0.074 0.000 1.287 44 G CA 0.745 45.877 45.100 0.054 0.000 0.990 44 G HN 0.336 8.626 8.290 -0.000 0.000 0.545 45 L N 1.700 122.977 121.223 0.090 0.000 2.334 45 L HA 0.661 4.999 4.340 -0.004 0.000 0.276 45 L C -0.017 176.946 176.870 0.156 0.000 1.014 45 L CA -0.574 54.342 54.840 0.127 0.000 0.815 45 L CB 1.865 44.008 42.059 0.141 0.000 1.268 45 L HN 0.871 9.101 8.230 -0.000 0.000 0.428 46 E N 1.633 121.942 120.200 0.180 0.000 2.290 46 E HA 0.196 4.543 4.350 -0.004 0.000 0.274 46 E C -1.669 175.105 176.600 0.290 0.000 0.889 46 E CA -0.915 55.635 56.400 0.248 0.000 0.760 46 E CB 1.525 31.389 29.700 0.274 0.000 1.206 46 E HN 0.432 8.792 8.360 -0.000 0.000 0.419 47 W N 4.257 125.652 121.300 0.158 0.000 2.181 47 W HA 0.194 4.851 4.660 -0.004 0.000 0.335 47 W C 0.376 177.021 176.519 0.210 0.000 1.310 47 W CA 0.077 57.521 57.345 0.164 0.000 1.226 47 W CB 0.951 30.527 29.460 0.193 0.000 1.155 47 W HN 0.728 8.908 8.180 -0.000 0.000 0.565 48 M N 3.866 123.238 119.600 -0.380 0.000 2.638 48 M HA 0.350 4.828 4.480 -0.004 0.000 0.256 48 M C 0.858 176.823 176.300 -0.559 0.000 1.282 48 M CA 0.859 55.913 55.300 -0.410 0.000 1.155 48 M CB 0.558 32.831 32.600 -0.545 0.000 1.345 48 M HN 0.570 8.860 8.290 -0.000 0.000 0.523 49 G N 1.057 109.079 108.800 -1.296 0.000 2.327 49 G HA2 0.212 4.169 3.960 -0.004 0.000 0.291 49 G HA3 0.212 4.169 3.960 -0.004 0.000 0.291 49 G C -2.123 172.415 174.900 -0.603 0.000 1.290 49 G CA -0.756 43.683 45.100 -1.102 0.000 0.857 49 G HN 0.495 8.785 8.290 -0.000 0.000 0.520 50 N N -1.830 116.895 118.700 0.041 0.000 3.020 50 N HA 0.744 5.482 4.740 -0.004 0.000 0.248 50 N C -1.406 174.352 175.510 0.414 0.000 1.480 50 N CA -1.104 52.114 53.050 0.280 0.000 0.874 50 N CB 2.684 41.335 38.487 0.273 0.000 1.433 50 N HN 1.026 9.406 8.380 -0.000 0.000 0.530 51 I N -0.402 120.418 120.570 0.417 0.000 2.841 51 I HA 0.407 4.575 4.170 -0.004 0.000 0.298 51 I C -1.989 173.966 176.117 -0.270 0.000 1.304 51 I CA -0.839 60.583 61.300 0.204 0.000 1.019 51 I CB 2.229 40.331 38.000 0.170 0.000 1.282 51 I HN 0.752 8.962 8.210 -0.000 0.000 0.432 52 Y N 8.698 128.429 120.300 -0.948 0.000 2.417 52 Y HA 0.516 5.064 4.550 -0.004 0.000 0.336 52 Y C -2.223 173.274 175.900 -0.671 0.000 0.961 52 Y CA -2.177 55.122 58.100 -1.334 0.000 1.215 52 Y CB 1.293 38.676 38.460 -1.794 0.000 1.120 52 Y HN 0.404 8.684 8.280 -0.000 0.000 0.499 53 P HA -0.195 4.225 4.420 -0.000 0.000 0.216 53 P C 1.475 178.397 177.300 -0.630 0.000 1.154 53 P CA 2.574 65.192 63.100 -0.802 0.000 0.865 53 P CB 0.243 31.073 31.700 -1.450 0.000 0.789 54 G N -1.473 106.745 108.800 -0.969 0.000 2.422 54 G HA2 -0.211 3.746 3.960 -0.004 0.000 0.218 54 G HA3 -0.211 3.746 3.960 -0.004 0.000 0.218 54 G C 1.673 176.515 174.900 -0.097 0.000 1.140 54 G CA 1.165 45.971 45.100 -0.490 0.000 0.775 54 G HN 0.370 8.660 8.290 -0.000 0.000 0.545 55 S N -1.366 114.373 115.700 0.065 0.000 2.526 55 S HA 0.371 4.838 4.470 -0.004 0.000 0.220 55 S C 1.853 176.468 174.600 0.024 0.000 1.017 55 S CA 1.036 59.293 58.200 0.094 0.000 0.930 55 S CB -0.080 63.211 63.200 0.152 0.000 0.856 55 S HN 1.337 9.647 8.310 -0.000 0.000 0.497 56 G N 0.842 109.620 108.800 -0.037 0.000 2.189 56 G HA2 -0.213 3.744 3.960 -0.004 0.000 0.267 56 G HA3 -0.213 3.744 3.960 -0.004 0.000 0.267 56 G C 0.482 175.398 174.900 0.027 0.000 0.975 56 G CA 0.202 45.297 45.100 -0.008 0.000 0.644 56 G HN 1.028 9.318 8.290 -0.000 0.000 0.537 57 G N 0.016 108.838 108.800 0.036 0.000 2.441 57 G HA2 0.626 4.583 3.960 -0.004 0.000 0.243 57 G HA3 0.626 4.583 3.960 -0.004 0.000 0.243 57 G C 0.394 175.389 174.900 0.158 0.000 1.281 57 G CA 1.272 46.434 45.100 0.102 0.000 0.854 57 G HN 1.454 9.744 8.290 -0.000 0.000 0.560 58 T N -0.856 113.763 114.554 0.109 0.000 2.888 58 T HA 0.688 5.036 4.350 -0.004 0.000 0.288 58 T C -0.626 174.006 174.700 -0.113 0.000 1.063 58 T CA -1.186 60.927 62.100 0.022 0.000 1.010 58 T CB 2.315 71.031 68.868 -0.253 0.000 1.214 58 T HN 0.438 8.678 8.240 -0.000 0.000 0.533 59 N N 0.012 118.562 118.700 -0.249 0.000 2.406 59 N HA 0.334 5.071 4.740 -0.004 0.000 0.283 59 N C -2.015 173.402 175.510 -0.154 0.000 1.074 59 N CA -0.436 52.537 53.050 -0.128 0.000 0.916 59 N CB 2.354 40.966 38.487 0.209 0.000 1.639 59 N HN 0.751 9.131 8.380 -0.000 0.000 0.485 60 Y N 0.106 120.522 120.300 0.194 0.000 2.442 60 Y HA 0.583 5.130 4.550 -0.005 0.000 0.344 60 Y C 0.486 176.528 175.900 0.237 0.000 0.976 60 Y CA -1.261 56.913 58.100 0.122 0.000 1.040 60 Y CB 1.700 40.224 38.460 0.106 0.000 1.228 60 Y HN 0.522 8.802 8.280 -0.000 0.000 0.451 61 A N 2.143 125.231 122.820 0.446 0.000 2.483 61 A HA 0.067 4.385 4.320 -0.004 0.000 0.238 61 A C 1.016 178.803 177.584 0.339 0.000 1.070 61 A CA -0.219 52.107 52.037 0.481 0.000 0.770 61 A CB 0.289 19.638 19.000 0.581 0.000 1.008 61 A HN 1.001 9.151 8.150 -0.000 0.000 0.497 62 E N 1.146 121.481 120.200 0.225 0.000 2.160 62 E HA -0.215 4.133 4.350 -0.004 0.000 0.195 62 E C 1.613 178.227 176.600 0.024 0.000 0.991 62 E CA 1.417 57.893 56.400 0.127 0.000 0.810 62 E CB -0.064 29.688 29.700 0.088 0.000 0.742 62 E HN 0.770 9.130 8.360 -0.000 0.000 0.466 63 K N 0.099 120.450 120.400 -0.081 0.000 2.281 63 K HA -0.150 4.168 4.320 -0.004 0.000 0.203 63 K C 0.697 176.891 176.600 -0.676 0.000 1.046 63 K CA 1.145 57.172 56.287 -0.434 0.000 0.938 63 K CB 0.093 32.185 32.500 -0.680 0.000 0.737 63 K HN 0.099 8.349 8.250 -0.000 0.000 0.458 64 F N -1.147 118.835 119.950 0.055 0.000 2.856 64 F HA 0.253 4.777 4.527 -0.005 0.000 0.338 64 F C 1.449 177.226 175.800 -0.038 0.000 1.100 64 F CA -0.567 57.435 58.000 0.004 0.000 1.150 64 F CB 0.288 39.280 39.000 -0.013 0.000 1.101 64 F HN -0.222 8.078 8.300 -0.000 0.000 0.548 65 K N 1.530 122.031 120.400 0.169 0.000 2.281 65 K HA -0.206 4.112 4.320 -0.004 0.000 0.203 65 K C 1.200 177.829 176.600 0.049 0.000 1.046 65 K CA 1.864 58.228 56.287 0.129 0.000 0.938 65 K CB -0.204 32.425 32.500 0.215 0.000 0.737 65 K HN 0.480 8.730 8.250 -0.000 0.000 0.458 66 N N -1.019 117.703 118.700 0.037 0.000 2.336 66 N HA -0.020 4.717 4.740 -0.004 0.000 0.189 66 N C 1.021 176.527 175.510 -0.006 0.000 1.113 66 N CA 0.122 53.182 53.050 0.016 0.000 0.858 66 N CB 0.468 38.964 38.487 0.015 0.000 0.970 66 N HN 0.046 8.426 8.380 -0.000 0.000 0.471 67 R N -0.387 120.106 120.500 -0.012 0.000 2.576 67 R HA 0.203 4.540 4.340 -0.004 0.000 0.237 67 R C 0.016 176.259 176.300 -0.095 0.000 0.917 67 R CA 0.226 56.310 56.100 -0.027 0.000 1.002 67 R CB 0.839 31.154 30.300 0.025 0.000 1.428 67 R HN 0.211 8.481 8.270 -0.000 0.000 0.603 68 V N -0.843 118.973 119.914 -0.164 0.000 3.109 68 V HA 0.692 4.810 4.120 -0.004 0.000 0.317 68 V C -0.274 175.523 176.094 -0.497 0.000 1.074 68 V CA -0.216 61.888 62.300 -0.327 0.000 1.033 68 V CB 1.928 33.518 31.823 -0.389 0.000 1.111 68 V HN -0.059 8.131 8.190 -0.000 0.000 0.458 69 T N 3.524 117.795 114.554 -0.471 0.000 3.193 69 T HA 0.534 4.882 4.350 -0.004 0.000 0.332 69 T C -0.774 173.821 174.700 -0.176 0.000 1.208 69 T CA -0.374 61.529 62.100 -0.328 0.000 1.080 69 T CB 1.261 70.043 68.868 -0.144 0.000 1.180 69 T HN 0.800 9.040 8.240 -0.000 0.000 0.469 70 M N 2.763 122.424 119.600 0.101 0.000 2.456 70 M HA 0.708 5.185 4.480 -0.004 0.000 0.324 70 M C 0.024 176.453 176.300 0.216 0.000 1.124 70 M CA -0.610 54.789 55.300 0.165 0.000 0.959 70 M CB 2.427 35.233 32.600 0.342 0.000 1.692 70 M HN 0.828 9.118 8.290 -0.000 0.000 0.444 71 T N -0.827 113.859 114.554 0.220 0.000 2.754 71 T HA 0.893 5.240 4.350 -0.004 0.000 0.296 71 T C -1.205 173.683 174.700 0.314 0.000 1.205 71 T CA -1.084 61.154 62.100 0.231 0.000 1.009 71 T CB 2.360 71.338 68.868 0.184 0.000 1.368 71 T HN 0.815 9.055 8.240 -0.000 0.000 0.509 72 R N 0.426 121.100 120.500 0.290 0.000 2.692 72 R HA 0.570 4.908 4.340 -0.004 0.000 0.269 72 R C -2.554 173.917 176.300 0.285 0.000 1.030 72 R CA -0.528 55.759 56.100 0.311 0.000 0.882 72 R CB 1.328 31.780 30.300 0.253 0.000 1.250 72 R HN 0.790 9.060 8.270 -0.000 0.000 0.465 73 D N 1.178 121.745 120.400 0.278 0.000 2.421 73 D HA 0.270 4.908 4.640 -0.004 0.000 0.254 73 D C -0.187 176.200 176.300 0.146 0.000 1.238 73 D CA -0.316 53.800 54.000 0.193 0.000 0.919 73 D CB 1.809 42.731 40.800 0.205 0.000 1.152 73 D HN 0.533 8.903 8.370 -0.000 0.000 0.552 74 T N 0.884 115.534 114.554 0.159 0.000 3.007 74 T HA -0.115 4.232 4.350 -0.004 0.000 0.270 74 T C 1.864 176.596 174.700 0.053 0.000 1.107 74 T CA 1.501 63.698 62.100 0.161 0.000 1.118 74 T CB 0.127 69.058 68.868 0.105 0.000 0.889 74 T HN 0.488 8.728 8.240 -0.000 0.000 0.506 75 S N 1.847 117.563 115.700 0.027 0.000 2.453 75 S HA 0.022 4.489 4.470 -0.004 0.000 0.231 75 S C 1.592 176.169 174.600 -0.037 0.000 1.005 75 S CA 0.360 58.559 58.200 -0.002 0.000 0.949 75 S CB -0.610 62.594 63.200 0.007 0.000 0.774 75 S HN 0.754 9.064 8.310 -0.000 0.000 0.510 76 I N -2.664 117.869 120.570 -0.062 0.000 3.947 76 I HA 0.449 4.617 4.170 -0.004 0.000 0.327 76 I C -0.181 175.774 176.117 -0.270 0.000 1.519 76 I CA -0.643 60.588 61.300 -0.115 0.000 1.122 76 I CB -0.109 37.857 38.000 -0.055 0.000 1.146 76 I HN 0.003 8.213 8.210 -0.000 0.000 0.442 77 S N 1.499 116.963 115.700 -0.392 0.000 3.447 77 S HA -0.159 4.309 4.470 -0.004 0.000 0.371 77 S C 0.220 174.041 174.600 -1.297 0.000 0.951 77 S CA 1.225 58.803 58.200 -1.035 0.000 1.269 77 S CB -1.709 61.034 63.200 -0.761 0.000 0.919 77 S HN 0.784 9.094 8.310 -0.000 0.000 0.516 78 T N 0.992 115.035 114.554 -0.852 0.000 2.912 78 T HA 0.753 5.100 4.350 -0.004 0.000 0.299 78 T C -0.146 174.360 174.700 -0.323 0.000 1.052 78 T CA -0.038 61.713 62.100 -0.581 0.000 0.996 78 T CB 2.044 70.638 68.868 -0.457 0.000 1.070 78 T HN 0.592 8.832 8.240 -0.000 0.000 0.465 79 A N 2.169 124.847 122.820 -0.236 0.000 2.356 79 A HA 0.908 5.226 4.320 -0.004 0.000 0.323 79 A C -1.762 175.715 177.584 -0.177 0.000 1.119 79 A CA -0.705 51.353 52.037 0.035 0.000 0.790 79 A CB 0.912 20.141 19.000 0.382 0.000 1.273 79 A HN 0.791 8.941 8.150 -0.000 0.000 0.452 80 Y N -0.039 120.423 120.300 0.270 0.000 2.545 80 Y HA 0.655 5.203 4.550 -0.004 0.000 0.348 80 Y C -0.134 175.584 175.900 -0.304 0.000 1.002 80 Y CA -0.915 57.199 58.100 0.023 0.000 1.039 80 Y CB 2.412 40.857 38.460 -0.025 0.000 1.271 80 Y HN 0.748 9.028 8.280 -0.000 0.000 0.467 81 M N 1.402 120.669 119.600 -0.554 0.000 2.213 81 M HA 0.522 5.000 4.480 -0.004 0.000 0.286 81 M C -2.057 173.931 176.300 -0.520 0.000 1.008 81 M CA -0.489 54.324 55.300 -0.812 0.000 0.937 81 M CB 1.978 33.517 32.600 -1.768 0.000 1.600 81 M HN 0.561 8.851 8.290 -0.000 0.000 0.450 82 E N 4.224 124.207 120.200 -0.361 0.000 2.133 82 E HA 0.413 4.760 4.350 -0.004 0.000 0.274 82 E C -1.400 175.036 176.600 -0.273 0.000 0.930 82 E CA -0.554 55.679 56.400 -0.279 0.000 0.770 82 E CB 2.164 31.747 29.700 -0.196 0.000 1.104 82 E HN 0.791 9.151 8.360 -0.000 0.000 0.403 83 L N 3.220 124.284 121.223 -0.266 0.000 2.283 83 L HA 0.277 4.615 4.340 -0.004 0.000 0.281 83 L C -0.363 176.429 176.870 -0.131 0.000 1.033 83 L CA -0.173 54.551 54.840 -0.194 0.000 0.848 83 L CB 1.054 42.980 42.059 -0.221 0.000 1.226 83 L HN 0.461 8.691 8.230 -0.000 0.000 0.429 84 S N 3.573 119.216 115.700 -0.096 0.000 2.632 84 S HA 0.405 4.873 4.470 -0.004 0.000 0.267 84 S C 0.013 174.591 174.600 -0.036 0.000 1.276 84 S CA -0.596 57.562 58.200 -0.069 0.000 0.998 84 S CB 0.938 64.100 63.200 -0.065 0.000 0.953 84 S HN 0.663 8.973 8.310 -0.000 0.000 0.547 85 R N 0.209 120.691 120.500 -0.032 0.000 3.146 85 R HA -0.170 4.168 4.340 -0.004 0.000 0.250 85 R C -0.874 175.424 176.300 -0.003 0.000 0.912 85 R CA 0.013 56.104 56.100 -0.016 0.000 0.633 85 R CB -2.138 28.156 30.300 -0.009 0.000 1.180 85 R HN 0.430 8.700 8.270 -0.000 0.000 0.464 86 L N 1.567 122.784 121.223 -0.011 0.000 2.464 86 L HA 0.335 4.673 4.340 -0.004 0.000 0.264 86 L C 1.262 178.142 176.870 0.016 0.000 1.199 86 L CA 0.106 54.949 54.840 0.005 0.000 0.818 86 L CB 0.330 42.379 42.059 -0.016 0.000 1.102 86 L HN 0.356 8.586 8.230 -0.000 0.000 0.473 87 R N 0.064 120.585 120.500 0.035 0.000 2.752 87 R HA 0.262 4.600 4.340 -0.004 0.000 0.271 87 R C 0.355 176.682 176.300 0.045 0.000 1.026 87 R CA -0.594 55.526 56.100 0.033 0.000 0.901 87 R CB 0.931 31.250 30.300 0.032 0.000 1.243 87 R HN 0.478 8.748 8.270 -0.000 0.000 0.463 88 S N 0.478 116.200 115.700 0.036 0.000 2.378 88 S HA -0.268 4.200 4.470 -0.004 0.000 0.229 88 S C 1.051 175.684 174.600 0.055 0.000 1.052 88 S CA 2.685 60.909 58.200 0.040 0.000 1.084 88 S CB -0.643 62.575 63.200 0.030 0.000 0.950 88 S HN 0.756 9.066 8.310 -0.000 0.000 0.440 89 D N 0.532 120.966 120.400 0.058 0.000 2.311 89 D HA -0.110 4.528 4.640 -0.004 0.000 0.212 89 D C 1.090 177.453 176.300 0.106 0.000 0.972 89 D CA 1.186 55.229 54.000 0.071 0.000 0.887 89 D CB -0.485 40.352 40.800 0.062 0.000 0.915 89 D HN 0.433 8.803 8.370 -0.000 0.000 0.497 90 D N -0.005 120.472 120.400 0.128 0.000 2.355 90 D HA -0.036 4.601 4.640 -0.004 0.000 0.218 90 D C 0.148 176.575 176.300 0.212 0.000 1.004 90 D CA 0.465 54.585 54.000 0.201 0.000 0.880 90 D CB -0.204 40.716 40.800 0.200 0.000 0.911 90 D HN 0.148 8.518 8.370 -0.000 0.000 0.528 91 T N 1.800 116.435 114.554 0.134 0.000 2.736 91 T HA 0.340 4.688 4.350 -0.004 0.000 0.275 91 T C 0.213 174.981 174.700 0.114 0.000 0.962 91 T CA 0.119 62.291 62.100 0.119 0.000 1.214 91 T CB 0.225 69.136 68.868 0.072 0.000 0.904 91 T HN 0.144 8.384 8.240 -0.000 0.000 0.529 92 A N 3.377 126.292 122.820 0.159 0.000 2.544 92 A HA 0.617 4.934 4.320 -0.004 0.000 0.291 92 A C -0.982 176.628 177.584 0.044 0.000 1.055 92 A CA -0.827 51.232 52.037 0.037 0.000 0.651 92 A CB 0.921 19.852 19.000 -0.115 0.000 1.296 92 A HN 0.487 8.637 8.150 -0.000 0.000 0.431 93 V N 1.321 121.181 119.914 -0.090 0.000 2.461 93 V HA 0.387 4.505 4.120 -0.004 0.000 0.275 93 V C -0.970 174.932 176.094 -0.320 0.000 1.047 93 V CA 0.038 62.247 62.300 -0.153 0.000 0.955 93 V CB 0.298 31.955 31.823 -0.277 0.000 0.988 93 V HN 0.635 8.825 8.190 -0.000 0.000 0.471 94 Y N 4.455 124.635 120.300 -0.201 0.000 2.342 94 Y HA 0.623 5.172 4.550 -0.002 0.000 0.334 94 Y C -0.264 175.577 175.900 -0.097 0.000 1.067 94 Y CA -0.596 57.477 58.100 -0.044 0.000 1.128 94 Y CB 1.186 39.685 38.460 0.065 0.000 1.200 94 Y HN 0.522 8.802 8.280 -0.000 0.000 0.464 95 Y N 1.175 121.638 120.300 0.273 0.000 2.524 95 Y HA 0.602 5.150 4.550 -0.003 0.000 0.344 95 Y C -0.137 175.676 175.900 -0.145 0.000 1.012 95 Y CA -1.448 56.741 58.100 0.149 0.000 1.068 95 Y CB 1.556 40.167 38.460 0.251 0.000 1.249 95 Y HN 0.699 8.979 8.280 -0.000 0.000 0.468 96 c N 0.510 118.950 118.600 -0.266 0.000 2.529 96 c HA 1.034 5.602 4.570 -0.004 0.000 0.329 96 c C -0.298 173.484 174.090 -0.514 0.000 1.194 96 c CA -0.999 54.806 56.329 -0.873 0.000 1.779 96 c CB 0.545 42.269 42.510 -1.311 0.000 2.322 96 c HN 1.047 9.277 8.230 -0.000 0.000 0.500 97 A N 2.456 124.939 122.820 -0.561 0.000 2.513 97 A HA 0.789 5.106 4.320 -0.004 0.000 0.296 97 A C -0.470 177.058 177.584 -0.093 0.000 1.052 97 A CA -0.768 50.936 52.037 -0.555 0.000 0.714 97 A CB 0.916 19.038 19.000 -1.463 0.000 1.279 97 A HN 1.135 9.285 8.150 -0.000 0.000 0.397 98 R N 0.893 121.410 120.500 0.029 0.000 2.528 98 R HA 0.728 5.065 4.340 -0.004 0.000 0.271 98 R C -0.076 176.401 176.300 0.296 0.000 1.056 98 R CA 0.142 56.366 56.100 0.208 0.000 1.117 98 R CB 0.882 31.192 30.300 0.017 0.000 1.085 98 R HN 0.721 8.991 8.270 -0.000 0.000 0.530 99 S N 0.163 116.094 115.700 0.386 0.000 2.501 99 S HA 0.413 4.881 4.470 -0.004 0.000 0.301 99 S C 0.727 175.388 174.600 0.102 0.000 1.096 99 S CA -0.554 57.760 58.200 0.189 0.000 1.063 99 S CB 1.920 65.220 63.200 0.167 0.000 1.042 99 S HN 0.775 9.085 8.310 -0.000 0.000 0.494 100 G N 0.752 109.526 108.800 -0.044 0.000 2.408 100 G HA2 0.446 4.403 3.960 -0.004 0.000 0.213 100 G HA3 0.446 4.403 3.960 -0.004 0.000 0.213 100 G C 0.853 175.596 174.900 -0.262 0.000 1.177 100 G CA 0.500 45.517 45.100 -0.138 0.000 0.802 100 G HN 1.579 9.869 8.290 -0.000 0.000 0.533 101 G N 0.190 108.683 108.800 -0.512 0.000 2.893 101 G HA2 -0.102 3.855 3.960 -0.004 0.000 0.160 101 G HA3 -0.102 3.855 3.960 -0.004 0.000 0.160 101 G C -0.812 173.779 174.900 -0.515 0.000 2.432 101 G CA 0.520 45.362 45.100 -0.430 0.000 1.388 101 G HN 0.304 8.594 8.290 -0.000 0.000 0.415 102 P HA 0.170 4.590 4.420 -0.000 0.000 0.225 102 P C 0.161 177.294 177.300 -0.278 0.000 1.156 102 P CA 1.225 64.113 63.100 -0.352 0.000 0.787 102 P CB -0.080 31.453 31.700 -0.278 0.000 0.802 103 Y N -4.646 115.544 120.300 -0.183 0.000 2.665 103 Y HA 0.576 5.123 4.550 -0.004 0.000 0.336 103 Y C 0.730 176.418 175.900 -0.354 0.000 1.085 103 Y CA -1.479 56.530 58.100 -0.151 0.000 1.096 103 Y CB -0.140 38.275 38.460 -0.075 0.000 1.301 103 Y HN -0.371 7.909 8.280 -0.000 0.000 0.493 104 F N -0.475 119.429 119.950 -0.077 0.000 2.506 104 F HA 0.357 4.882 4.527 -0.003 0.000 0.215 104 F C 0.375 176.015 175.800 -0.266 0.000 1.168 104 F CA -0.256 57.477 58.000 -0.444 0.000 0.942 104 F CB -0.135 38.182 39.000 -1.138 0.000 1.083 104 F HN 0.300 8.600 8.300 -0.000 0.000 0.661 105 F N 2.716 122.785 119.950 0.198 0.000 2.650 105 F HA 0.028 4.552 4.527 -0.006 0.000 0.338 105 F C 1.100 176.941 175.800 0.068 0.000 1.311 105 F CA -0.645 57.333 58.000 -0.036 0.000 1.106 105 F CB -0.539 38.307 39.000 -0.257 0.000 1.500 105 F HN 0.274 8.574 8.300 -0.000 0.000 0.670 106 D N 0.568 121.031 120.400 0.105 0.000 2.249 106 D HA -0.115 4.522 4.640 -0.004 0.000 0.205 106 D C -0.122 175.897 176.300 -0.468 0.000 0.962 106 D CA 0.747 54.628 54.000 -0.198 0.000 0.860 106 D CB -0.136 40.511 40.800 -0.255 0.000 0.955 106 D HN 0.347 8.717 8.370 -0.000 0.000 0.505 107 Y N -1.075 119.273 120.300 0.079 0.000 2.391 107 Y HA 0.422 4.971 4.550 -0.002 0.000 0.341 107 Y C -0.779 175.152 175.900 0.051 0.000 0.965 107 Y CA -1.287 56.864 58.100 0.086 0.000 1.067 107 Y CB 1.435 39.857 38.460 -0.063 0.000 1.199 107 Y HN -0.236 8.044 8.280 -0.000 0.000 0.450 108 W N 1.150 122.510 121.300 0.101 0.000 2.706 108 W HA 0.701 5.359 4.660 -0.004 0.000 0.346 108 W C 0.394 176.957 176.519 0.073 0.000 1.071 108 W CA -1.079 56.286 57.345 0.033 0.000 1.206 108 W CB 1.432 30.847 29.460 -0.074 0.000 1.413 108 W HN 0.665 8.845 8.180 -0.000 0.000 0.542 109 G N 1.098 110.075 108.800 0.294 0.000 2.599 109 G HA2 0.204 4.161 3.960 -0.004 0.000 0.264 109 G HA3 0.204 4.161 3.960 -0.004 0.000 0.264 109 G C 0.672 175.779 174.900 0.344 0.000 1.200 109 G CA -0.390 44.849 45.100 0.233 0.000 0.896 109 G HN 0.535 8.825 8.290 -0.000 0.000 0.536 110 Q N -0.111 119.834 119.800 0.242 0.000 2.369 110 Q HA 0.211 4.549 4.340 -0.004 0.000 0.206 110 Q C 0.838 176.997 176.000 0.265 0.000 0.963 110 Q CA 1.083 57.027 55.803 0.235 0.000 0.894 110 Q CB -0.268 28.553 28.738 0.138 0.000 0.965 110 Q HN 1.812 10.082 8.270 -0.000 0.000 0.475 111 G N -0.047 108.870 108.800 0.196 0.000 2.650 111 G HA2 -0.100 3.858 3.960 -0.004 0.000 0.686 111 G HA3 -0.100 3.858 3.960 -0.004 0.000 0.686 111 G C -0.980 173.877 174.900 -0.071 0.000 1.205 111 G CA -0.314 44.688 45.100 -0.163 0.000 0.781 111 G HN 0.169 8.459 8.290 -0.000 0.000 0.648 112 T N 1.794 116.303 114.554 -0.076 0.000 2.906 112 T HA 0.494 4.842 4.350 -0.004 0.000 0.302 112 T C -0.021 174.704 174.700 0.042 0.000 1.002 112 T CA -0.434 61.683 62.100 0.027 0.000 0.988 112 T CB 1.443 70.369 68.868 0.097 0.000 0.972 112 T HN 1.120 9.360 8.240 -0.000 0.000 0.447 113 L N 5.456 126.691 121.223 0.020 0.000 2.367 113 L HA 0.632 4.969 4.340 -0.004 0.000 0.275 113 L C -0.863 176.041 176.870 0.056 0.000 1.129 113 L CA 0.147 55.013 54.840 0.043 0.000 0.839 113 L CB 0.501 42.572 42.059 0.019 0.000 1.133 113 L HN 0.424 8.654 8.230 -0.000 0.000 0.453 114 V N 4.663 124.638 119.914 0.101 0.000 2.483 114 V HA 0.576 4.693 4.120 -0.004 0.000 0.297 114 V C 0.212 176.347 176.094 0.069 0.000 1.027 114 V CA -0.142 62.186 62.300 0.046 0.000 0.855 114 V CB 1.605 33.403 31.823 -0.042 0.000 0.995 114 V HN 0.969 9.159 8.190 -0.000 0.000 0.424 115 T N 0.000 114.574 114.554 0.034 0.000 3.816 115 T HA 0.000 4.348 4.350 -0.004 0.000 0.228 115 T CA 0.000 62.122 62.100 0.036 0.000 1.349 115 T CB 0.000 68.884 68.868 0.026 0.000 0.612 115 T HN 0.000 8.240 8.240 -0.000 0.000 0.658