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 1wki_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLMPRRMKYR KQQRGRLKGA TKGGDYVAFG DYGLVALEPA WITAQQIEAA DATA SEQUENCE RVAMVRHFRR GGKIFIRIFP DKPYTKKPLE VRMGKGKGNV EGYVAVVKPG DATA SEQUENCE RVMFEVAGVT EEQAMEALRI AGHKLPIKTK IVRRDAYDEA Q 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 4.483 4.480 0.005 0.000 0.227 1 M C 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.303 55.300 0.004 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 L N 2.418 123.647 121.223 0.010 0.000 2.624 2 L HA 0.383 4.732 4.340 0.014 0.000 0.222 2 L C -0.365 176.516 176.870 0.019 0.000 1.046 2 L CA 0.683 55.531 54.840 0.014 0.000 0.872 2 L CB 0.468 42.536 42.059 0.015 0.000 1.190 2 L HN 0.388 8.624 8.230 0.009 0.000 0.487 3 M N -0.113 119.498 119.600 0.017 0.000 1.988 3 M HA 0.341 4.837 4.480 0.026 0.000 0.243 3 M C -2.134 174.175 176.300 0.015 0.000 0.897 3 M CA -2.164 53.149 55.300 0.022 0.000 0.935 3 M CB -0.874 31.742 32.600 0.027 0.000 1.956 3 M HN -0.586 7.712 8.290 0.014 0.000 0.389 4 P HA 0.047 4.469 4.420 0.003 0.000 0.272 4 P C -1.061 176.243 177.300 0.007 0.000 1.243 4 P CA -0.081 63.021 63.100 0.004 0.000 0.803 4 P CB 0.481 32.179 31.700 -0.003 0.000 0.974 5 R N -1.454 119.049 120.500 0.004 0.000 2.935 5 R HA 0.120 4.466 4.340 0.009 0.000 0.354 5 R C -0.656 175.646 176.300 0.003 0.000 1.206 5 R CA 0.312 56.415 56.100 0.005 0.000 1.082 5 R CB -0.861 29.442 30.300 0.005 0.000 1.431 5 R HN 0.282 8.553 8.270 0.002 0.000 0.582 6 R N -2.868 117.632 120.500 0.001 0.000 3.054 6 R HA -0.018 4.322 4.340 0.000 0.000 0.112 6 R C -0.352 175.944 176.300 -0.006 0.000 0.821 6 R CA -0.348 55.751 56.100 -0.002 0.000 2.011 6 R CB -0.348 29.949 30.300 -0.006 0.000 1.632 6 R HN -0.180 8.020 8.270 0.001 0.071 0.493 7 M N 2.767 122.359 119.600 -0.013 0.000 2.252 7 M HA -0.079 4.381 4.480 -0.034 0.000 0.333 7 M C -0.807 175.484 176.300 -0.015 0.000 1.111 7 M CA 0.720 56.003 55.300 -0.028 0.000 1.140 7 M CB 0.626 33.199 32.600 -0.046 0.000 1.538 7 M HN -0.392 7.891 8.290 -0.011 0.000 0.448 8 K N 2.148 122.532 120.400 -0.027 0.000 2.543 8 K HA 0.228 4.580 4.320 0.052 0.000 0.255 8 K C -1.144 175.459 176.600 0.005 0.000 0.934 8 K CA -0.701 55.596 56.287 0.017 0.000 0.810 8 K CB 2.672 35.189 32.500 0.029 0.000 1.315 8 K HN 0.002 8.221 8.250 -0.052 0.000 0.433 9 Y N 3.070 123.371 120.300 0.002 0.000 2.730 9 Y HA -0.176 4.375 4.550 0.002 0.000 0.354 9 Y C -0.239 175.662 175.900 0.002 0.000 1.139 9 Y CA 0.721 58.822 58.100 0.002 0.000 1.516 9 Y CB -0.141 38.320 38.460 0.002 0.000 1.204 9 Y HN 0.258 8.688 8.280 0.250 0.000 0.520 10 R N 5.510 126.062 120.500 0.087 0.000 2.457 10 R HA 0.220 4.604 4.340 0.074 0.000 0.284 10 R C -1.064 175.288 176.300 0.087 0.000 1.024 10 R CA -0.071 56.070 56.100 0.068 0.000 1.025 10 R CB 1.072 31.384 30.300 0.020 0.000 1.063 10 R HN 0.418 8.681 8.270 -0.012 0.000 0.493 11 K N 1.481 121.923 120.400 0.069 0.000 2.499 11 K HA 0.235 4.593 4.320 0.062 0.000 0.277 11 K C -1.612 175.011 176.600 0.038 0.000 1.025 11 K CA -0.892 55.431 56.287 0.061 0.000 0.900 11 K CB 1.439 33.980 32.500 0.068 0.000 1.494 11 K HN 0.164 8.448 8.250 0.057 0.000 0.442 12 Q N -0.193 119.626 119.800 0.032 0.000 2.382 12 Q HA 0.027 4.380 4.340 0.021 0.000 0.229 12 Q C -1.359 174.654 176.000 0.021 0.000 1.006 12 Q CA 0.040 55.857 55.803 0.023 0.000 0.916 12 Q CB 1.330 30.080 28.738 0.021 0.000 1.235 12 Q HN 0.067 8.358 8.270 0.035 0.000 0.512 13 Q N 1.015 120.825 119.800 0.016 0.000 2.314 13 Q HA 0.241 4.590 4.340 0.015 0.000 0.259 13 Q C -0.472 175.536 176.000 0.013 0.000 0.951 13 Q CA -0.420 55.391 55.803 0.014 0.000 0.909 13 Q CB 0.610 29.355 28.738 0.012 0.000 1.236 13 Q HN 0.412 8.691 8.270 0.015 0.000 0.444 14 R N 1.791 122.299 120.500 0.013 0.000 3.683 14 R HA -0.243 4.104 4.340 0.013 0.000 0.557 14 R C -0.447 175.861 176.300 0.014 0.000 0.304 14 R CA 0.231 56.339 56.100 0.013 0.000 1.724 14 R CB -0.390 29.917 30.300 0.011 0.000 1.069 14 R HN 0.353 8.631 8.270 0.013 0.000 0.564 15 G N 0.685 109.494 108.800 0.016 0.000 2.559 15 G HA2 -0.103 3.867 3.960 0.017 0.000 0.209 15 G HA3 -0.103 3.868 3.960 0.019 0.000 0.209 15 G C -0.792 174.118 174.900 0.018 0.000 1.151 15 G CA 0.863 45.973 45.100 0.018 0.000 0.824 15 G HN 0.304 8.604 8.290 0.016 0.000 0.543 16 R N 0.300 120.811 120.500 0.017 0.000 2.774 16 R HA 0.100 4.451 4.340 0.018 0.000 0.269 16 R C -1.056 175.250 176.300 0.010 0.000 1.068 16 R CA 0.038 56.148 56.100 0.015 0.000 1.180 16 R CB 0.533 30.842 30.300 0.014 0.000 1.077 16 R HN -0.250 8.031 8.270 0.018 0.000 0.513 17 L N 0.809 122.036 121.223 0.007 0.000 2.516 17 L HA 0.185 4.527 4.340 0.004 0.000 0.267 17 L C -0.366 176.504 176.870 -0.000 0.000 0.957 17 L CA -0.442 54.400 54.840 0.005 0.000 0.860 17 L CB 2.684 44.748 42.059 0.007 0.000 1.265 17 L HN 0.129 8.363 8.230 0.007 0.000 0.403 18 K N 3.010 123.407 120.400 -0.004 0.000 2.243 18 K HA -0.057 4.256 4.320 -0.013 0.000 0.201 18 K C 1.555 178.151 176.600 -0.006 0.000 1.051 18 K CA 1.253 57.535 56.287 -0.009 0.000 0.970 18 K CB 0.423 32.916 32.500 -0.012 0.000 0.755 18 K HN 0.355 8.604 8.250 -0.002 0.000 0.465 19 G N 0.303 109.102 108.800 -0.003 0.000 2.705 19 G HA2 -0.181 3.777 3.960 -0.003 0.000 0.214 19 G HA3 -0.181 3.779 3.960 0.000 0.000 0.214 19 G C -0.337 174.564 174.900 0.001 0.000 1.321 19 G CA 0.542 45.642 45.100 -0.001 0.000 0.826 19 G HN -0.200 8.089 8.290 -0.001 0.000 0.595 20 A N 2.542 125.364 122.820 0.004 0.000 2.475 20 A HA 0.126 4.450 4.320 0.006 0.000 0.293 20 A C -0.909 176.680 177.584 0.008 0.000 1.252 20 A CA 0.711 52.752 52.037 0.007 0.000 0.920 20 A CB -1.411 17.595 19.000 0.008 0.000 1.125 20 A HN 0.027 8.180 8.150 0.004 0.000 0.528 21 T N 1.130 115.689 114.554 0.009 0.000 3.583 21 T HA 0.081 4.440 4.350 0.014 0.000 0.266 21 T C -0.944 173.766 174.700 0.017 0.000 1.296 21 T CA -0.715 61.392 62.100 0.012 0.000 1.668 21 T CB 0.464 69.336 68.868 0.006 0.000 0.832 21 T HN -0.060 8.184 8.240 0.007 0.000 0.649 22 K N 5.120 125.530 120.400 0.018 0.000 2.414 22 K HA 0.157 4.489 4.320 0.020 0.000 0.251 22 K C -0.113 176.499 176.600 0.021 0.000 1.037 22 K CA -0.256 56.042 56.287 0.019 0.000 0.980 22 K CB -0.300 32.209 32.500 0.015 0.000 1.280 22 K HN -0.149 8.111 8.250 0.017 0.000 0.451 23 G N 4.554 113.368 108.800 0.024 0.000 2.155 23 G HA2 -0.107 3.861 3.960 0.013 0.000 0.135 23 G HA3 -0.107 3.866 3.960 0.021 0.000 0.135 23 G C -0.307 174.606 174.900 0.022 0.000 1.023 23 G CA -0.443 44.669 45.100 0.020 0.000 0.688 23 G HN 0.083 8.390 8.290 0.028 0.000 0.499 24 G N 0.589 109.410 108.800 0.035 0.000 2.807 24 G HA2 0.117 4.099 3.960 0.037 0.000 0.316 24 G HA3 0.117 4.112 3.960 0.058 0.000 0.316 24 G C -0.898 174.029 174.900 0.045 0.000 0.900 24 G CA -0.593 44.535 45.100 0.047 0.000 1.499 24 G HN -0.109 8.207 8.290 0.043 0.000 0.484 25 D N 3.680 124.063 120.400 -0.028 0.000 2.425 25 D HA -0.072 4.339 4.640 -0.382 0.000 0.247 25 D C -0.730 175.511 176.300 -0.098 0.000 1.147 25 D CA 0.638 54.537 54.000 -0.168 0.000 0.879 25 D CB 0.715 41.456 40.800 -0.098 0.000 1.179 25 D HN -0.501 7.867 8.370 -0.004 0.000 0.456 26 Y N -1.227 119.061 120.300 -0.020 0.000 2.594 26 Y HA 0.061 4.542 4.550 -0.115 0.000 0.283 26 Y C -0.653 175.336 175.900 0.148 0.000 1.140 26 Y CA 1.135 59.202 58.100 -0.055 0.000 1.261 26 Y CB 1.086 39.420 38.460 -0.210 0.000 1.358 26 Y HN 0.119 7.621 8.280 -1.297 0.000 0.513 27 V N -1.564 118.334 119.914 -0.026 0.000 5.138 27 V HA -0.065 4.156 4.120 0.169 0.000 0.125 27 V C -1.236 174.842 176.094 -0.027 0.000 1.240 27 V CA 0.485 62.858 62.300 0.122 0.000 0.974 27 V CB 2.392 34.389 31.823 0.290 0.000 1.164 27 V HN -0.475 7.277 8.190 -0.731 0.000 0.660 28 A N -1.005 121.765 122.820 -0.083 0.000 2.202 28 A HA -0.236 3.966 4.320 -0.196 0.000 0.597 28 A C -1.851 175.722 177.584 -0.019 0.000 0.318 28 A CA 0.730 52.675 52.037 -0.153 0.000 0.265 28 A CB -0.485 18.393 19.000 -0.203 0.000 3.467 28 A HN -0.288 7.910 8.150 0.079 0.000 0.477 29 F N -1.842 118.015 119.950 -0.155 0.000 2.095 29 F HA -0.442 3.859 4.527 -0.376 0.000 0.467 29 F C -0.047 175.581 175.800 -0.288 0.000 1.231 29 F CA 0.623 58.396 58.000 -0.377 0.000 1.498 29 F CB -0.156 38.455 39.000 -0.649 0.000 2.433 29 F HN 0.049 8.055 8.300 -0.489 0.000 0.721 30 G N 2.402 111.132 108.800 -0.115 0.000 2.741 30 G HA2 -0.325 3.726 3.960 0.151 0.000 0.222 30 G HA3 -0.325 3.846 3.960 0.235 -0.070 0.222 30 G C -1.994 172.941 174.900 0.058 0.000 1.364 30 G CA -0.273 44.882 45.100 0.090 0.000 0.866 30 G HN -0.076 8.095 8.290 -0.199 0.000 0.555 31 D N -0.239 120.192 120.400 0.050 0.000 2.379 31 D HA 0.392 4.982 4.640 -0.084 0.000 0.218 31 D C 0.181 176.389 176.300 -0.154 0.000 1.006 31 D CA 1.561 55.497 54.000 -0.106 0.000 0.893 31 D CB 2.177 42.840 40.800 -0.228 0.000 1.019 31 D HN 0.110 8.428 8.370 0.114 0.120 0.503 32 Y N -1.694 118.691 120.300 0.140 0.000 2.621 32 Y HA 0.472 5.229 4.550 0.133 -0.127 0.334 32 Y C -0.116 175.892 175.900 0.180 0.000 1.074 32 Y CA -1.234 56.954 58.100 0.146 0.000 1.149 32 Y CB 4.382 42.923 38.460 0.136 0.000 1.302 32 Y HN 0.043 8.449 8.280 0.210 0.000 0.501 33 G N -1.658 107.377 108.800 0.391 0.000 2.753 33 G HA2 0.225 4.563 3.960 0.313 0.000 0.295 33 G HA3 0.225 4.356 3.960 0.285 0.000 0.295 33 G C -2.915 172.129 174.900 0.240 0.000 1.437 33 G CA -0.036 45.245 45.100 0.301 0.000 1.094 33 G HN 0.749 9.209 8.290 0.420 0.082 0.540 34 L N 6.479 127.852 121.223 0.250 0.000 2.261 34 L HA 0.580 5.153 4.340 0.118 -0.162 0.289 34 L C -2.200 174.788 176.870 0.197 0.000 1.059 34 L CA -0.707 54.249 54.840 0.192 0.000 0.816 34 L CB 0.945 43.126 42.059 0.203 0.000 1.191 34 L HN 0.873 9.138 8.230 0.313 0.153 0.431 35 V N 7.297 127.297 119.914 0.145 0.000 2.612 35 V HA 0.622 4.978 4.120 0.159 -0.141 0.301 35 V C -2.514 173.645 176.094 0.108 0.000 1.046 35 V CA -3.472 58.915 62.300 0.146 0.000 0.946 35 V CB 3.738 35.667 31.823 0.176 0.000 1.003 35 V HN 0.011 8.265 8.190 0.105 0.000 0.459 36 A N 6.723 129.607 122.820 0.107 0.000 2.260 36 A HA 0.372 4.859 4.320 0.068 -0.126 0.312 36 A C 0.174 177.796 177.584 0.064 0.000 1.321 36 A CA -1.658 50.427 52.037 0.080 0.000 0.928 36 A CB 0.558 19.609 19.000 0.085 0.000 1.158 36 A HN 0.712 8.814 8.150 0.116 0.118 0.542 37 L N 2.190 123.441 121.223 0.046 0.000 2.627 37 L HA -0.063 4.309 4.340 0.053 0.000 0.233 37 L C 0.110 176.994 176.870 0.022 0.000 1.144 37 L CA 1.501 56.364 54.840 0.038 0.000 0.892 37 L CB -0.099 41.975 42.059 0.026 0.000 1.039 37 L HN 0.880 9.028 8.230 0.037 0.104 0.442 38 E N -2.830 117.380 120.200 0.016 0.000 2.366 38 E HA 0.263 4.609 4.350 -0.006 0.000 0.278 38 E C -2.562 174.029 176.600 -0.016 0.000 0.923 38 E CA -3.419 52.978 56.400 -0.005 0.000 0.761 38 E CB 3.810 33.500 29.700 -0.017 0.000 1.231 38 E HN -0.590 7.694 8.360 0.025 0.091 0.443 39 P HA 0.085 4.614 4.420 -0.035 -0.130 0.276 39 P C -1.875 175.334 177.300 -0.153 0.000 1.235 39 P CA -0.352 62.703 63.100 -0.076 0.000 0.772 39 P CB 0.486 32.132 31.700 -0.090 0.000 0.871 40 A N 2.606 125.335 122.820 -0.152 0.000 2.564 40 A HA 0.270 4.327 4.320 -0.439 0.000 0.291 40 A C -2.503 175.036 177.584 -0.075 0.000 1.102 40 A CA -0.123 51.785 52.037 -0.215 0.000 0.660 40 A CB 2.642 21.603 19.000 -0.064 0.000 1.283 40 A HN -0.444 7.665 8.150 -0.069 0.000 0.430 41 W N -1.094 120.268 121.300 0.104 0.000 2.296 41 W HA 0.295 5.027 4.660 0.119 0.000 0.316 41 W C -1.012 175.591 176.519 0.141 0.000 1.022 41 W CA -3.062 54.367 57.345 0.139 0.000 1.324 41 W CB 0.608 30.186 29.460 0.198 0.000 1.227 41 W HN 0.102 8.310 8.180 0.047 0.000 0.409 42 I N 6.075 126.837 120.570 0.319 0.000 2.396 42 I HA 0.184 4.705 4.170 0.191 -0.236 0.289 42 I C 0.867 177.087 176.117 0.171 0.000 1.056 42 I CA -1.721 59.704 61.300 0.209 0.000 1.365 42 I CB -0.555 37.544 38.000 0.166 0.000 1.407 42 I HN -0.135 8.266 8.210 0.319 0.000 0.509 43 T N 4.350 118.975 114.554 0.118 0.000 2.754 43 T HA 0.241 4.797 4.350 0.065 -0.166 0.286 43 T C 0.910 175.629 174.700 0.031 0.000 0.997 43 T CA -1.136 60.995 62.100 0.051 0.000 0.982 43 T CB 0.916 69.770 68.868 -0.023 0.000 1.027 43 T HN 0.178 8.619 8.240 0.116 -0.131 0.529 44 A N 0.894 123.720 122.820 0.011 0.000 1.877 44 A HA -0.353 3.948 4.320 -0.031 0.000 0.216 44 A C 1.786 179.361 177.584 -0.014 0.000 1.186 44 A CA 3.611 55.643 52.037 -0.008 0.000 0.620 44 A CB -0.761 18.245 19.000 0.010 0.000 0.822 44 A HN 0.439 8.593 8.150 0.006 0.000 0.443 45 Q N -2.064 117.730 119.800 -0.010 0.000 2.124 45 Q HA -0.390 3.946 4.340 -0.008 0.000 0.202 45 Q C 2.516 178.525 176.000 0.015 0.000 0.977 45 Q CA 3.709 59.508 55.803 -0.006 0.000 0.850 45 Q CB -0.471 28.256 28.738 -0.019 0.000 0.901 45 Q HN 0.224 8.484 8.270 -0.018 0.000 0.429 46 Q N -1.973 117.846 119.800 0.032 0.000 2.181 46 Q HA -0.301 4.065 4.340 0.043 0.000 0.205 46 Q C 2.741 178.825 176.000 0.141 0.000 0.980 46 Q CA 3.023 58.867 55.803 0.069 0.000 0.862 46 Q CB -0.303 28.488 28.738 0.089 0.000 0.905 46 Q HN 0.061 8.251 8.270 0.024 0.094 0.429 47 I N -1.241 119.394 120.570 0.108 0.000 2.193 47 I HA -0.443 3.925 4.170 0.331 0.000 0.240 47 I C 2.029 178.221 176.117 0.126 0.000 1.084 47 I CA 3.674 65.049 61.300 0.125 0.000 1.365 47 I CB -0.019 37.918 38.000 -0.105 0.000 1.064 47 I HN -0.753 7.372 8.210 0.048 0.115 0.410 48 E N -0.627 119.597 120.200 0.038 0.000 2.060 48 E HA -0.185 4.189 4.350 0.041 0.000 0.189 48 E C 2.010 178.634 176.600 0.039 0.000 0.974 48 E CA 2.829 59.247 56.400 0.031 0.000 0.808 48 E CB 0.118 29.816 29.700 -0.003 0.000 0.768 48 E HN -0.539 7.826 8.360 0.008 0.000 0.453 49 A N -1.027 121.807 122.820 0.023 0.000 1.892 49 A HA -0.265 4.053 4.320 -0.003 0.000 0.218 49 A C 1.871 179.450 177.584 -0.008 0.000 1.188 49 A CA 3.263 55.302 52.037 0.003 0.000 0.631 49 A CB -0.870 18.125 19.000 -0.008 0.000 0.822 49 A HN 0.740 8.783 8.150 0.021 0.119 0.447 50 A N -2.546 120.275 122.820 0.000 0.000 1.898 50 A HA -0.340 3.917 4.320 -0.105 0.000 0.216 50 A C 1.745 179.292 177.584 -0.061 0.000 1.181 50 A CA 2.642 54.633 52.037 -0.076 0.000 0.620 50 A CB -0.667 18.239 19.000 -0.157 0.000 0.819 50 A HN -0.587 7.586 8.150 0.039 0.000 0.442 51 R N -1.105 119.439 120.500 0.073 0.000 2.091 51 R HA -0.325 4.105 4.340 0.149 0.000 0.238 51 R C 2.270 178.607 176.300 0.061 0.000 1.136 51 R CA 3.184 59.361 56.100 0.128 0.000 0.959 51 R CB -0.018 30.392 30.300 0.184 0.000 0.856 51 R HN -0.675 7.602 8.270 0.133 0.072 0.437 52 V N -0.399 119.533 119.914 0.031 0.000 2.287 52 V HA -0.538 3.602 4.120 0.032 0.000 0.248 52 V C 1.489 177.577 176.094 -0.010 0.000 1.053 52 V CA 4.184 66.494 62.300 0.016 0.000 1.027 52 V CB -0.291 31.535 31.823 0.005 0.000 0.646 52 V HN 0.144 8.353 8.190 0.032 0.000 0.447 53 A N -1.174 121.618 122.820 -0.046 0.000 1.933 53 A HA -0.316 3.968 4.320 -0.061 0.000 0.218 53 A C 2.244 179.745 177.584 -0.139 0.000 1.175 53 A CA 3.049 55.035 52.037 -0.086 0.000 0.628 53 A CB -0.702 18.227 19.000 -0.117 0.000 0.814 53 A HN -0.588 7.534 8.150 -0.045 0.000 0.444 54 M N -1.643 117.863 119.600 -0.158 0.000 2.123 54 M HA -0.428 3.767 4.480 -0.474 0.000 0.263 54 M C 2.064 178.177 176.300 -0.312 0.000 1.069 54 M CA 4.275 59.395 55.300 -0.299 0.000 1.133 54 M CB 0.275 32.808 32.600 -0.111 0.000 1.356 54 M HN -0.389 7.739 8.290 -0.105 0.099 0.415 55 V N -1.024 118.944 119.914 0.090 0.000 2.392 55 V HA -0.432 4.088 4.120 0.668 0.000 0.249 55 V C 1.836 178.033 176.094 0.172 0.000 1.059 55 V CA 3.549 66.022 62.300 0.287 0.000 1.051 55 V CB -0.776 31.153 31.823 0.176 0.000 0.658 55 V HN 0.403 8.536 8.190 0.085 0.108 0.455 56 R N -4.035 116.488 120.500 0.039 0.000 2.153 56 R HA -0.284 4.086 4.340 0.049 0.000 0.218 56 R C 1.794 178.085 176.300 -0.015 0.000 1.072 56 R CA 2.398 58.512 56.100 0.023 0.000 0.990 56 R CB -0.030 30.275 30.300 0.008 0.000 0.889 56 R HN -0.689 7.577 8.270 0.010 0.010 0.452 57 H N 0.552 119.471 119.070 -0.253 0.000 2.290 57 H HA -0.227 4.210 4.556 -0.197 0.000 0.298 57 H C 1.059 176.239 175.328 -0.247 0.000 1.087 57 H CA 2.780 58.632 56.048 -0.326 0.000 1.291 57 H CB 0.350 29.794 29.762 -0.531 0.000 1.369 57 H HN -0.711 7.369 8.280 -0.117 0.130 0.492 58 F N -2.342 117.632 119.950 0.039 0.000 2.452 58 F HA -0.229 4.389 4.527 -0.044 -0.117 0.358 58 F C 1.554 177.327 175.800 -0.045 0.000 1.141 58 F CA 1.318 59.310 58.000 -0.013 0.000 1.004 58 F CB -2.339 36.682 39.000 0.035 0.000 1.046 58 F HN -0.592 7.221 8.300 -0.810 0.000 0.575 59 R N 4.158 124.680 120.500 0.037 0.000 2.120 59 R HA -0.269 4.068 4.340 -0.004 0.000 0.234 59 R C 1.105 177.436 176.300 0.051 0.000 1.123 59 R CA 2.592 58.698 56.100 0.010 0.000 0.975 59 R CB 0.043 30.321 30.300 -0.036 0.000 0.866 59 R HN 0.287 8.876 8.270 -0.031 -0.338 0.446 60 R N -2.847 117.702 120.500 0.082 0.000 2.702 60 R HA 0.154 4.521 4.340 0.044 0.000 0.314 60 R C -0.139 176.201 176.300 0.066 0.000 1.152 60 R CA -1.055 55.083 56.100 0.062 0.000 1.097 60 R CB -1.335 28.995 30.300 0.049 0.000 1.343 60 R HN -0.162 8.154 8.270 0.112 0.022 0.575 61 G N 0.283 109.146 108.800 0.105 0.000 2.880 61 G HA2 -0.274 3.762 3.960 0.128 0.000 0.617 61 G HA3 -0.274 3.709 3.960 0.039 0.000 0.617 61 G C -2.094 172.802 174.900 -0.007 0.000 1.493 61 G CA 0.150 45.300 45.100 0.083 0.000 0.916 61 G HN -0.280 7.924 8.290 0.129 0.163 0.553 62 G N -1.496 107.238 108.800 -0.109 0.000 2.355 62 G HA2 0.125 3.888 3.960 -0.328 0.000 0.296 62 G HA3 0.125 3.474 3.960 -1.019 0.000 0.296 62 G C -2.084 172.625 174.900 -0.318 0.000 1.507 62 G CA -0.411 44.429 45.100 -0.433 0.000 0.823 62 G HN -0.342 7.937 8.290 -0.018 0.000 0.569 63 K N 0.350 120.544 120.400 -0.343 0.000 2.378 63 K HA 0.486 4.683 4.320 -0.205 0.000 0.252 63 K C -1.368 175.050 176.600 -0.303 0.000 0.931 63 K CA -1.248 54.869 56.287 -0.283 0.000 0.794 63 K CB 2.664 34.984 32.500 -0.300 0.000 1.181 63 K HN 0.060 8.086 8.250 -0.373 0.000 0.425 64 I N -0.050 120.361 120.570 -0.265 0.000 2.603 64 I HA 0.328 4.645 4.170 0.023 -0.133 0.300 64 I C -0.693 175.210 176.117 -0.356 0.000 1.017 64 I CA -1.692 59.544 61.300 -0.106 0.000 1.098 64 I CB 2.753 40.868 38.000 0.190 0.000 1.279 64 I HN 0.158 8.229 8.210 -0.232 0.000 0.437 65 F N 4.140 124.140 119.950 0.082 0.000 2.427 65 F HA 0.262 4.759 4.527 -0.050 0.000 0.348 65 F C -1.444 174.319 175.800 -0.062 0.000 1.125 65 F CA -0.939 57.055 58.000 -0.009 0.000 0.989 65 F CB 2.249 41.242 39.000 -0.012 0.000 1.165 65 F HN 0.312 8.708 8.300 0.330 0.102 0.442 66 I N 1.668 122.234 120.570 -0.007 0.000 2.441 66 I HA 0.314 4.414 4.170 -0.357 -0.144 0.295 66 I C -0.002 176.072 176.117 -0.072 0.000 0.994 66 I CA -2.325 58.847 61.300 -0.213 0.000 1.144 66 I CB 0.453 38.234 38.000 -0.365 0.000 1.314 66 I HN 0.426 8.635 8.210 -0.001 0.000 0.445 67 R N 7.414 127.865 120.500 -0.082 0.000 2.342 67 R HA 0.166 4.580 4.340 0.124 0.000 0.204 67 R C 0.143 176.499 176.300 0.094 0.000 0.882 67 R CA -0.136 55.996 56.100 0.054 0.000 1.041 67 R CB 1.525 31.858 30.300 0.056 0.000 1.188 67 R HN 0.535 8.690 8.270 -0.191 0.000 0.598 68 I N -0.879 119.665 120.570 -0.044 0.000 2.710 68 I HA -0.166 4.047 4.170 0.071 0.000 0.286 68 I C -2.215 173.885 176.117 -0.027 0.000 1.181 68 I CA 0.756 62.051 61.300 -0.009 0.000 1.430 68 I CB 0.379 38.339 38.000 -0.067 0.000 1.367 68 I HN -0.621 7.494 8.210 -0.159 0.000 0.577 69 F N 3.874 123.817 119.950 -0.011 0.000 2.581 69 F HA 0.366 4.888 4.527 -0.007 0.000 0.311 69 F C -2.216 173.592 175.800 0.013 0.000 1.113 69 F CA -3.626 54.369 58.000 -0.007 0.000 0.935 69 F CB 4.184 43.170 39.000 -0.023 0.000 1.232 69 F HN -0.145 8.278 8.300 0.204 0.000 0.445 70 P HA 0.004 4.663 4.420 0.148 -0.151 0.276 70 P C -1.864 175.490 177.300 0.089 0.000 1.253 70 P CA 0.010 63.202 63.100 0.154 0.000 0.766 70 P CB 0.307 32.108 31.700 0.168 0.000 0.845 71 D N 3.319 123.744 120.400 0.041 0.000 2.259 71 D HA 0.050 4.538 4.640 -0.253 0.000 0.301 71 D C -0.541 175.722 176.300 -0.062 0.000 1.149 71 D CA 0.715 54.660 54.000 -0.092 0.000 1.012 71 D CB 2.051 42.828 40.800 -0.039 0.000 1.797 71 D HN 0.301 8.725 8.370 0.089 0.000 0.513 72 K N 2.344 122.757 120.400 0.022 0.000 2.412 72 K HA 0.238 4.555 4.320 -0.004 0.000 0.284 72 K C -2.018 174.627 176.600 0.074 0.000 1.046 72 K CA -1.791 54.498 56.287 0.003 0.000 0.999 72 K CB 0.224 32.688 32.500 -0.060 0.000 0.941 72 K HN -0.600 7.675 8.250 0.042 0.000 0.474 73 P HA -0.166 4.491 4.420 0.394 0.000 0.267 73 P C -1.310 175.947 177.300 -0.073 0.000 1.201 73 P CA 0.464 63.655 63.100 0.152 0.000 0.775 73 P CB 0.325 32.074 31.700 0.080 0.000 0.854 74 Y N 4.247 124.422 120.300 -0.207 0.000 2.555 74 Y HA 0.221 4.522 4.550 -0.414 0.000 0.326 74 Y C -2.408 173.375 175.900 -0.195 0.000 0.984 74 Y CA -1.616 56.321 58.100 -0.272 0.000 1.298 74 Y CB 1.874 40.207 38.460 -0.211 0.000 1.094 74 Y HN -0.113 8.154 8.280 -0.021 0.000 0.500 75 T N 3.164 117.584 114.554 -0.224 0.000 2.856 75 T HA 0.395 4.760 4.350 0.025 0.000 0.283 75 T C -0.141 174.478 174.700 -0.134 0.000 1.008 75 T CA -2.033 60.012 62.100 -0.093 0.000 0.997 75 T CB 2.576 71.393 68.868 -0.085 0.000 0.992 75 T HN -0.160 7.824 8.240 -0.428 0.000 0.454 76 K N 2.551 122.946 120.400 -0.008 0.000 2.684 76 K HA 0.126 4.432 4.320 -0.024 0.000 0.215 76 K C -0.777 175.825 176.600 0.004 0.000 1.073 76 K CA -0.155 56.139 56.287 0.012 0.000 1.197 76 K CB -0.389 32.161 32.500 0.083 0.000 0.955 76 K HN 0.378 8.648 8.250 0.033 0.000 0.473 77 K N 1.070 121.459 120.400 -0.017 0.000 2.307 77 K HA 0.372 4.693 4.320 0.002 0.000 0.263 77 K C -0.788 175.807 176.600 -0.008 0.000 0.973 77 K CA -2.623 53.660 56.287 -0.008 0.000 0.846 77 K CB 0.479 32.973 32.500 -0.010 0.000 1.100 77 K HN -0.700 7.424 8.250 -0.042 0.101 0.438 78 P HA -0.151 4.277 4.420 0.014 0.000 0.213 78 P C -0.287 177.017 177.300 0.006 0.000 1.170 78 P CA 1.124 64.229 63.100 0.009 0.000 0.893 78 P CB 0.317 32.025 31.700 0.012 0.000 0.784 79 L N -0.392 120.833 121.223 0.004 0.000 2.322 79 L HA 0.196 4.538 4.340 0.004 0.000 0.281 79 L C -0.416 176.454 176.870 0.000 0.000 1.014 79 L CA -0.028 54.814 54.840 0.003 0.000 0.815 79 L CB 1.515 43.577 42.059 0.005 0.000 1.247 79 L HN -0.463 7.769 8.230 0.005 0.000 0.421 80 E N 2.528 122.727 120.200 -0.001 0.000 3.279 80 E HA 0.022 4.371 4.350 -0.001 0.000 0.132 80 E C -1.533 175.066 176.600 -0.002 0.000 0.907 80 E CA 0.229 56.627 56.400 -0.003 0.000 1.491 80 E CB 0.750 30.446 29.700 -0.007 0.000 1.021 80 E HN 0.271 8.631 8.360 -0.000 0.000 0.390 81 V N 1.071 120.985 119.914 0.000 0.000 2.389 81 V HA -0.004 4.116 4.120 0.001 0.000 0.264 81 V C -0.122 175.973 176.094 0.002 0.000 1.049 81 V CA 0.355 62.656 62.300 0.001 0.000 0.932 81 V CB -0.233 31.592 31.823 0.003 0.000 1.011 81 V HN -0.240 7.951 8.190 0.001 0.000 0.475 82 R N 4.042 124.543 120.500 0.002 0.000 3.651 82 R HA -0.375 3.966 4.340 0.002 0.000 0.292 82 R C -1.516 174.785 176.300 0.002 0.000 1.161 82 R CA 0.898 57.000 56.100 0.002 0.000 0.787 82 R CB -2.007 28.295 30.300 0.002 0.000 1.249 82 R HN 0.554 8.825 8.270 0.001 0.000 0.476 83 M N 0.505 120.106 119.600 0.001 0.000 2.326 83 M HA 0.136 4.617 4.480 0.001 0.000 0.292 83 M C -1.159 175.142 176.300 0.001 0.000 1.081 83 M CA -0.501 54.800 55.300 0.001 0.000 0.919 83 M CB 2.170 34.771 32.600 0.001 0.000 1.634 83 M HN -0.496 7.773 8.290 0.001 0.021 0.451 84 G N 2.183 110.983 108.800 0.001 0.000 2.333 84 G HA2 -0.029 3.931 3.960 0.000 0.000 0.330 84 G HA3 -0.029 3.931 3.960 0.000 0.000 0.330 84 G C -1.135 173.765 174.900 0.001 0.000 1.465 84 G CA -0.259 44.842 45.100 0.001 0.000 0.996 84 G HN -0.219 8.071 8.290 0.001 0.000 0.655 85 K N -0.063 120.337 120.400 0.001 0.000 2.446 85 K HA 0.431 4.752 4.320 0.001 0.000 0.203 85 K C 1.006 177.607 176.600 0.001 0.000 1.027 85 K CA 1.502 57.790 56.287 0.001 0.000 1.166 85 K CB 0.004 32.505 32.500 0.001 0.000 0.869 85 K HN 0.661 8.911 8.250 0.000 0.000 0.504 86 G N -1.555 107.246 108.800 0.001 0.000 3.957 86 G HA2 -0.093 3.868 3.960 0.002 0.000 0.131 86 G HA3 -0.093 3.868 3.960 0.002 0.000 0.131 86 G C -1.418 173.484 174.900 0.002 0.000 2.236 86 G CA -0.427 44.675 45.100 0.002 0.000 1.096 86 G HN -0.087 8.108 8.290 0.001 0.096 0.322 87 K N 2.289 122.689 120.400 0.001 0.000 2.594 87 K HA 0.081 4.401 4.320 -0.000 0.000 0.262 87 K C -1.042 175.556 176.600 -0.003 0.000 0.954 87 K CA 0.277 56.564 56.287 0.000 0.000 0.917 87 K CB 1.566 34.068 32.500 0.004 0.000 1.343 87 K HN -0.189 8.061 8.250 0.000 0.000 0.428 88 G N 1.728 110.524 108.800 -0.006 0.000 2.569 88 G HA2 -0.012 3.944 3.960 -0.007 0.000 0.249 88 G HA3 -0.012 3.943 3.960 -0.009 0.000 0.249 88 G C -0.949 173.943 174.900 -0.014 0.000 1.216 88 G CA -0.494 44.601 45.100 -0.008 0.000 0.845 88 G HN 0.311 8.598 8.290 -0.006 0.000 0.568 89 N N 0.765 119.456 118.700 -0.016 0.000 2.416 89 N HA -0.117 4.605 4.740 -0.030 0.000 0.265 89 N C -0.387 175.099 175.510 -0.039 0.000 1.195 89 N CA -0.266 52.767 53.050 -0.027 0.000 0.943 89 N CB 0.104 38.577 38.487 -0.023 0.000 1.115 89 N HN -0.001 8.372 8.380 -0.012 0.000 0.481 90 V N 4.826 124.699 119.914 -0.068 0.000 2.740 90 V HA -0.131 3.955 4.120 -0.058 0.000 0.303 90 V C 0.555 176.577 176.094 -0.119 0.000 1.054 90 V CA 0.104 62.343 62.300 -0.103 0.000 1.106 90 V CB 1.112 32.814 31.823 -0.202 0.000 0.957 90 V HN 0.262 8.411 8.190 -0.069 0.000 0.486 91 E N 9.227 129.388 120.200 -0.064 0.000 2.354 91 E HA 0.070 4.354 4.350 -0.110 0.000 0.260 91 E C -0.370 176.089 176.600 -0.235 0.000 1.405 91 E CA -0.909 55.429 56.400 -0.103 0.000 1.728 91 E CB -0.896 28.795 29.700 -0.016 0.000 1.471 91 E HN 0.135 8.506 8.360 0.019 0.000 0.441 92 G N -1.948 106.671 108.800 -0.303 0.000 2.728 92 G HA2 -0.393 3.321 3.960 -0.409 0.000 0.294 92 G HA3 -0.393 3.408 3.960 -0.265 0.000 0.294 92 G C -2.595 172.046 174.900 -0.432 0.000 1.342 92 G CA -0.446 44.434 45.100 -0.367 0.000 0.866 92 G HN -0.735 7.272 8.290 -0.315 0.094 0.534 93 Y N -2.169 118.121 120.300 -0.016 0.000 2.549 93 Y HA 0.340 4.908 4.550 0.031 0.000 0.339 93 Y C -0.159 175.757 175.900 0.026 0.000 1.053 93 Y CA -0.812 57.297 58.100 0.016 0.000 1.105 93 Y CB 3.186 41.660 38.460 0.023 0.000 1.258 93 Y HN -0.178 8.087 8.280 -0.025 0.000 0.478 94 V N -7.054 113.001 119.914 0.235 0.000 3.167 94 V HA 0.902 5.285 4.120 0.175 -0.158 0.310 94 V C -2.058 174.142 176.094 0.177 0.000 1.207 94 V CA -3.439 58.980 62.300 0.198 0.000 1.059 94 V CB 4.719 36.715 31.823 0.288 0.000 1.079 94 V HN 0.101 8.439 8.190 0.248 0.000 0.446 95 A N 1.226 124.170 122.820 0.207 0.000 2.328 95 A HA 0.492 4.911 4.320 0.164 0.000 0.318 95 A C -0.511 177.234 177.584 0.267 0.000 1.347 95 A CA -1.814 50.338 52.037 0.191 0.000 0.842 95 A CB 1.017 20.099 19.000 0.137 0.000 1.148 95 A HN 0.423 8.665 8.150 0.230 0.046 0.499 96 V N 6.445 126.543 119.914 0.306 0.000 2.617 96 V HA -0.025 4.613 4.120 0.596 -0.160 0.304 96 V C -0.409 175.813 176.094 0.214 0.000 1.040 96 V CA 1.289 63.820 62.300 0.384 0.000 1.149 96 V CB -0.410 31.629 31.823 0.359 0.000 0.914 96 V HN 0.413 8.744 8.190 0.235 0.000 0.487 97 V N 7.657 127.669 119.914 0.164 0.000 3.074 97 V HA 0.334 4.516 4.120 0.103 0.000 0.314 97 V C -1.361 174.771 176.094 0.064 0.000 1.117 97 V CA -2.354 60.008 62.300 0.104 0.000 1.014 97 V CB 3.238 35.120 31.823 0.100 0.000 1.057 97 V HN 0.329 8.616 8.190 0.162 0.000 0.438 98 K N 1.728 122.162 120.400 0.057 0.000 2.444 98 K HA 0.496 4.831 4.320 0.024 0.000 0.252 98 K C -2.843 173.783 176.600 0.044 0.000 0.993 98 K CA -3.245 53.066 56.287 0.040 0.000 0.847 98 K CB 2.519 35.044 32.500 0.042 0.000 1.340 98 K HN 0.106 8.395 8.250 0.064 0.000 0.446 99 P HA -0.183 4.462 4.420 0.046 -0.197 0.261 99 P C 0.093 177.431 177.300 0.064 0.000 1.203 99 P CA -0.035 63.092 63.100 0.045 0.000 0.767 99 P CB -0.167 31.553 31.700 0.034 0.000 0.785 100 G N 3.782 112.633 108.800 0.086 0.000 2.145 100 G HA2 -0.377 3.678 3.960 0.158 0.000 0.176 100 G HA3 -0.377 3.645 3.960 0.103 0.000 0.176 100 G C -1.271 173.690 174.900 0.101 0.000 1.013 100 G CA -0.217 44.952 45.100 0.115 0.000 0.689 100 G HN 0.815 9.024 8.290 0.084 0.132 0.506 101 R N -0.098 120.457 120.500 0.092 0.000 2.295 101 R HA 0.343 4.716 4.340 0.056 0.000 0.324 101 R C -1.198 175.161 176.300 0.098 0.000 0.968 101 R CA -2.058 54.088 56.100 0.077 0.000 0.837 101 R CB 1.786 32.128 30.300 0.070 0.000 1.133 101 R HN -0.779 7.546 8.270 0.093 0.000 0.450 102 V N 7.507 127.469 119.914 0.081 0.000 2.370 102 V HA 0.032 4.457 4.120 0.157 -0.211 0.257 102 V C -0.219 175.932 176.094 0.095 0.000 1.064 102 V CA 0.313 62.679 62.300 0.111 0.000 0.975 102 V CB -1.028 30.845 31.823 0.083 0.000 1.067 102 V HN 0.758 8.972 8.190 0.039 0.000 0.485 103 M N 4.654 124.344 119.600 0.150 0.000 2.476 103 M HA -0.049 4.408 4.480 -0.038 0.000 0.262 103 M C -0.618 175.581 176.300 -0.167 0.000 1.111 103 M CA 2.427 57.759 55.300 0.054 0.000 1.127 103 M CB 0.965 33.694 32.600 0.216 0.000 1.376 103 M HN 0.314 8.731 8.290 0.212 0.000 0.465 104 F N -4.426 115.590 119.950 0.109 0.000 2.643 104 F HA 0.517 5.286 4.527 0.143 -0.156 0.314 104 F C -1.705 174.205 175.800 0.184 0.000 1.096 104 F CA -1.893 56.190 58.000 0.137 0.000 0.953 104 F CB 4.739 43.808 39.000 0.115 0.000 1.345 104 F HN -0.672 7.820 8.300 0.373 0.031 0.468 105 E N -1.361 119.097 120.200 0.431 0.000 2.506 105 E HA 0.276 4.870 4.350 0.378 -0.017 0.308 105 E C -2.764 174.107 176.600 0.452 0.000 0.931 105 E CA -0.387 56.252 56.400 0.399 0.000 0.800 105 E CB 2.451 32.352 29.700 0.336 0.000 1.292 105 E HN -0.021 8.616 8.360 0.461 0.000 0.401 106 V N -2.390 117.759 119.914 0.392 0.000 3.093 106 V HA 1.006 5.454 4.120 0.273 -0.165 0.320 106 V C -2.233 174.020 176.094 0.264 0.000 1.093 106 V CA -3.234 59.243 62.300 0.295 0.000 1.016 106 V CB 3.233 35.181 31.823 0.208 0.000 1.096 106 V HN 0.142 8.573 8.190 0.403 0.000 0.452 107 A N -1.027 121.884 122.820 0.152 0.000 2.566 107 A HA 0.392 4.760 4.320 0.080 0.000 0.297 107 A C -0.782 176.814 177.584 0.021 0.000 1.059 107 A CA 0.231 52.336 52.037 0.113 0.000 0.691 107 A CB 2.298 21.417 19.000 0.199 0.000 1.282 107 A HN -0.347 7.829 8.150 0.043 0.000 0.401 108 G N 1.091 109.896 108.800 0.008 0.000 2.358 108 G HA2 -0.284 3.676 3.960 0.001 0.000 0.224 108 G HA3 -0.284 3.659 3.960 -0.027 0.000 0.224 108 G C -0.557 174.333 174.900 -0.017 0.000 1.073 108 G CA 0.512 45.604 45.100 -0.012 0.000 0.635 108 G HN 0.515 8.811 8.290 0.010 0.000 0.509 109 V N -2.520 117.367 119.914 -0.046 0.000 3.133 109 V HA 0.047 4.171 4.120 0.008 0.000 0.305 109 V C -0.147 176.021 176.094 0.124 0.000 1.084 109 V CA -1.170 61.135 62.300 0.008 0.000 1.089 109 V CB 0.900 32.681 31.823 -0.070 0.000 1.073 109 V HN -0.711 7.336 8.190 -0.089 0.090 0.477 110 T N -3.899 110.743 114.554 0.147 0.000 2.813 110 T HA -0.018 4.416 4.350 0.139 0.000 0.297 110 T C 0.884 175.725 174.700 0.235 0.000 1.036 110 T CA -0.972 61.223 62.100 0.159 0.000 1.044 110 T CB 1.657 70.593 68.868 0.114 0.000 0.993 110 T HN -0.081 8.242 8.240 0.139 0.000 0.535 111 E N 2.680 123.022 120.200 0.236 0.000 2.085 111 E HA -0.481 4.123 4.350 0.425 0.000 0.194 111 E C 2.038 178.690 176.600 0.085 0.000 0.994 111 E CA 4.332 60.876 56.400 0.241 0.000 0.801 111 E CB -0.099 29.728 29.700 0.212 0.000 0.743 111 E HN 0.619 9.092 8.360 0.188 0.000 0.453 112 E N -1.459 118.792 120.200 0.086 0.000 2.072 112 E HA -0.257 4.110 4.350 0.027 0.000 0.191 112 E C 2.789 179.443 176.600 0.089 0.000 0.985 112 E CA 3.050 59.484 56.400 0.057 0.000 0.801 112 E CB -0.539 29.190 29.700 0.048 0.000 0.750 112 E HN 0.305 8.725 8.360 0.099 0.000 0.452 113 Q N -1.154 118.732 119.800 0.143 0.000 2.137 113 Q HA -0.195 4.238 4.340 0.156 0.000 0.198 113 Q C 2.494 178.710 176.000 0.360 0.000 0.960 113 Q CA 2.453 58.392 55.803 0.228 0.000 0.847 113 Q CB 0.069 28.979 28.738 0.287 0.000 0.915 113 Q HN -0.561 7.794 8.270 0.143 0.000 0.448 114 A N 0.966 123.982 122.820 0.326 0.000 1.872 114 A HA -0.206 4.494 4.320 0.633 0.000 0.214 114 A C 2.224 179.834 177.584 0.042 0.000 1.187 114 A CA 3.244 55.478 52.037 0.330 0.000 0.614 114 A CB -0.747 18.480 19.000 0.379 0.000 0.826 114 A HN 0.798 8.989 8.150 0.264 0.117 0.442 115 M N -2.110 117.400 119.600 -0.150 0.000 2.117 115 M HA -0.414 3.866 4.480 -0.335 0.000 0.262 115 M C 2.479 178.709 176.300 -0.118 0.000 1.065 115 M CA 3.908 59.071 55.300 -0.228 0.000 1.114 115 M CB -0.368 32.095 32.600 -0.227 0.000 1.361 115 M HN 0.386 8.486 8.290 -0.116 0.120 0.408 116 E N -0.551 119.623 120.200 -0.043 0.000 2.047 116 E HA -0.313 3.970 4.350 -0.111 0.000 0.191 116 E C 1.941 178.415 176.600 -0.210 0.000 0.987 116 E CA 3.175 59.533 56.400 -0.071 0.000 0.799 116 E CB -0.037 29.732 29.700 0.115 0.000 0.752 116 E HN -0.515 7.852 8.360 0.011 0.000 0.449 117 A N 0.096 122.835 122.820 -0.136 0.000 1.883 117 A HA -0.308 3.668 4.320 -0.573 0.000 0.217 117 A C 2.131 179.594 177.584 -0.202 0.000 1.186 117 A CA 3.265 55.122 52.037 -0.299 0.000 0.624 117 A CB -0.508 18.268 19.000 -0.373 0.000 0.822 117 A HN -0.145 7.929 8.150 0.053 0.108 0.444 118 L N -2.554 118.626 121.223 -0.072 0.000 2.131 118 L HA -0.203 4.076 4.340 -0.101 0.000 0.210 118 L C 2.492 179.260 176.870 -0.170 0.000 1.092 118 L CA 2.288 57.075 54.840 -0.088 0.000 0.759 118 L CB -1.037 41.013 42.059 -0.016 0.000 0.903 118 L HN 0.102 8.331 8.230 -0.001 0.000 0.435 119 R N -1.014 119.379 120.500 -0.179 0.000 2.090 119 R HA -0.233 4.006 4.340 -0.168 0.000 0.228 119 R C 2.625 178.806 176.300 -0.198 0.000 1.110 119 R CA 3.285 59.270 56.100 -0.192 0.000 0.973 119 R CB -0.086 30.092 30.300 -0.203 0.000 0.869 119 R HN -0.692 7.344 8.270 -0.171 0.131 0.440 120 I N -1.103 119.323 120.570 -0.240 0.000 2.264 120 I HA -0.558 3.557 4.170 -0.091 0.000 0.248 120 I C 1.494 177.504 176.117 -0.179 0.000 1.111 120 I CA 4.193 65.370 61.300 -0.206 0.000 1.382 120 I CB -0.228 37.562 38.000 -0.352 0.000 1.060 120 I HN 0.111 8.057 8.210 -0.289 0.091 0.418 121 A N -1.689 120.958 122.820 -0.288 0.000 1.873 121 A HA -0.252 3.873 4.320 -0.324 0.000 0.215 121 A C 2.238 179.684 177.584 -0.229 0.000 1.186 121 A CA 2.667 54.472 52.037 -0.387 0.000 0.616 121 A CB -0.662 17.814 19.000 -0.874 0.000 0.823 121 A HN -0.621 7.324 8.150 -0.319 0.014 0.442 122 G N -3.027 105.669 108.800 -0.174 0.000 2.484 122 G HA2 -0.241 3.694 3.960 -0.042 0.000 0.218 122 G HA3 -0.241 3.678 3.960 -0.069 0.000 0.218 122 G C 1.730 176.632 174.900 0.003 0.000 1.130 122 G CA 1.248 46.306 45.100 -0.069 0.000 0.784 122 G HN -0.593 7.500 8.290 -0.210 0.071 0.543 123 H N 2.749 121.748 119.070 -0.119 0.000 2.352 123 H HA -0.184 4.324 4.556 -0.080 0.000 0.299 123 H C 0.938 176.221 175.328 -0.074 0.000 1.097 123 H CA 2.277 58.268 56.048 -0.096 0.000 1.311 123 H CB -0.084 29.608 29.762 -0.117 0.000 1.377 123 H HN 0.032 8.173 8.280 0.011 0.145 0.504 124 K N -4.244 116.172 120.400 0.026 0.000 2.404 124 K HA -0.043 4.242 4.320 -0.058 0.000 0.194 124 K C -0.451 176.151 176.600 0.003 0.000 1.023 124 K CA -0.551 55.718 56.287 -0.029 0.000 1.094 124 K CB -0.434 32.031 32.500 -0.058 0.000 0.841 124 K HN -0.400 7.849 8.250 0.012 0.009 0.523 125 L N 2.291 123.527 121.223 0.023 0.000 2.439 125 L HA 0.185 4.554 4.340 0.047 0.000 0.261 125 L C -0.938 175.954 176.870 0.037 0.000 1.153 125 L CA -2.148 52.715 54.840 0.038 0.000 0.808 125 L CB -0.303 41.782 42.059 0.044 0.000 1.126 125 L HN -0.684 7.340 8.230 0.028 0.224 0.460 126 P HA 0.216 4.650 4.420 0.024 0.000 0.256 126 P C -1.527 175.777 177.300 0.007 0.000 1.384 126 P CA -0.277 62.838 63.100 0.026 0.000 0.879 126 P CB -0.359 31.364 31.700 0.037 0.000 1.403 127 I N -6.295 114.284 120.570 0.013 0.000 3.195 127 I HA 0.227 4.393 4.170 -0.008 0.000 0.313 127 I C -2.342 173.779 176.117 0.008 0.000 1.237 127 I CA -2.351 58.951 61.300 0.003 0.000 0.963 127 I CB 1.957 39.957 38.000 -0.001 0.000 1.278 127 I HN -0.833 7.288 8.210 0.026 0.104 0.460 128 K N 1.038 121.438 120.400 0.001 0.000 2.249 128 K HA 0.183 4.495 4.320 -0.012 0.000 0.280 128 K C -0.746 175.855 176.600 0.001 0.000 1.033 128 K CA -0.198 56.085 56.287 -0.006 0.000 0.946 128 K CB 0.852 33.345 32.500 -0.011 0.000 1.005 128 K HN 0.245 8.493 8.250 -0.003 0.000 0.469 129 T N 0.665 115.211 114.554 -0.012 0.000 2.916 129 T HA 0.825 5.335 4.350 0.017 -0.150 0.305 129 T C -1.568 173.112 174.700 -0.032 0.000 1.119 129 T CA -2.293 59.806 62.100 -0.002 0.000 1.008 129 T CB 3.214 72.089 68.868 0.011 0.000 1.129 129 T HN -0.114 8.107 8.240 -0.030 0.000 0.480 130 K N 1.351 121.736 120.400 -0.026 0.000 2.443 130 K HA 0.467 4.741 4.320 -0.077 0.000 0.251 130 K C -1.393 175.170 176.600 -0.061 0.000 0.972 130 K CA -2.241 54.010 56.287 -0.061 0.000 0.833 130 K CB 3.017 35.473 32.500 -0.074 0.000 1.317 130 K HN -0.088 8.163 8.250 0.002 0.000 0.441 131 I N 0.366 120.876 120.570 -0.100 0.000 2.428 131 I HA 0.270 4.409 4.170 -0.052 0.000 0.289 131 I C 0.181 176.236 176.117 -0.103 0.000 1.019 131 I CA -1.877 59.357 61.300 -0.110 0.000 1.351 131 I CB -1.148 36.718 38.000 -0.223 0.000 1.412 131 I HN 0.200 8.341 8.210 -0.114 0.000 0.513 132 V N 0.822 120.741 119.914 0.008 0.000 2.932 132 V HA 0.425 4.532 4.120 -0.022 0.000 0.307 132 V C -2.109 174.196 176.094 0.352 0.000 1.147 132 V CA -2.111 60.208 62.300 0.032 0.000 0.951 132 V CB 4.094 35.732 31.823 -0.308 0.000 1.031 132 V HN 0.261 8.503 8.190 0.087 0.000 0.426 133 R N 2.799 123.519 120.500 0.366 0.000 2.649 133 R HA 0.176 4.825 4.340 0.278 -0.142 0.270 133 R C 0.564 177.007 176.300 0.238 0.000 1.105 133 R CA -0.602 55.660 56.100 0.268 0.000 1.193 133 R CB 1.420 31.782 30.300 0.104 0.000 1.120 133 R HN 0.359 8.780 8.270 0.252 0.000 0.561 134 R N 2.895 123.469 120.500 0.122 0.000 3.253 134 R HA -0.334 4.137 4.340 0.219 0.000 0.319 134 R C -0.750 175.639 176.300 0.148 0.000 1.047 134 R CA 2.261 58.448 56.100 0.145 0.000 0.970 134 R CB -0.984 29.345 30.300 0.047 0.000 1.000 134 R HN 0.364 8.556 8.270 0.004 0.080 0.423 135 D N 0.248 120.799 120.400 0.253 0.000 2.775 135 D HA -0.381 4.296 4.640 0.062 0.000 0.235 135 D C -1.897 174.523 176.300 0.201 0.000 1.120 135 D CA 0.968 55.029 54.000 0.102 0.000 0.708 135 D CB -0.695 40.004 40.800 -0.168 0.000 1.084 135 D HN -0.022 8.583 8.370 0.389 -0.001 0.434 136 A N -0.536 122.546 122.820 0.436 0.000 2.511 136 A HA 0.277 4.732 4.320 0.225 0.000 0.340 136 A C -2.016 175.835 177.584 0.445 0.000 1.396 136 A CA -0.869 51.368 52.037 0.334 0.000 0.887 136 A CB 0.743 19.860 19.000 0.195 0.000 1.145 136 A HN 0.026 8.444 8.150 0.561 0.068 0.497 137 Y N 2.202 122.530 120.300 0.047 0.000 2.332 137 Y HA 0.194 4.778 4.550 0.057 0.000 0.326 137 Y C -0.752 175.167 175.900 0.031 0.000 0.978 137 Y CA -1.090 57.038 58.100 0.046 0.000 1.205 137 Y CB 0.979 39.467 38.460 0.048 0.000 1.131 137 Y HN 0.165 8.684 8.280 0.397 0.000 0.462 138 D N 3.380 123.836 120.400 0.092 0.000 2.326 138 D HA 0.120 4.805 4.640 0.075 0.000 0.251 138 D C -0.380 175.952 176.300 0.053 0.000 1.023 138 D CA -0.604 53.434 54.000 0.063 0.000 0.966 138 D CB 1.650 42.469 40.800 0.033 0.000 1.156 138 D HN 0.019 8.401 8.370 0.019 0.000 0.494 139 E N 0.285 120.511 120.200 0.043 0.000 2.383 139 E HA -0.024 4.353 4.350 0.045 0.000 0.264 139 E C -0.359 176.253 176.600 0.020 0.000 1.050 139 E CA -0.051 56.370 56.400 0.035 0.000 0.896 139 E CB 0.913 30.630 29.700 0.028 0.000 0.982 139 E HN 0.165 8.549 8.360 0.040 0.000 0.424 140 A N 3.804 126.635 122.820 0.018 0.000 2.341 140 A HA 0.209 4.531 4.320 0.003 0.000 0.326 140 A C -0.404 177.184 177.584 0.006 0.000 1.402 140 A CA -0.398 51.643 52.037 0.008 0.000 0.957 140 A CB 0.152 19.155 19.000 0.005 0.000 1.151 140 A HN 0.246 8.410 8.150 0.024 0.000 0.533 141 Q N 0.000 119.802 119.800 0.004 0.000 2.315 141 Q HA 0.000 4.343 4.340 0.004 0.000 0.214 141 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 141 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 141 Q HN 0.000 8.272 8.270 0.003 0.000 0.481