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 2ky9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKVGSQVIIN TSHMKGMKGA EATVTGAYDT TAYVVSYTPT NGGQRVDHHK DATA SEQUENCE WVIQEEIKDA GDKTLQPGDQ VILEASHMKG MKGATAEIDS AEKTTVYMVD DATA SEQUENCE YTSTTSGEKV KNHKWVTEDE LSAKLEHHHH HH 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 4.450 4.480 -0.049 0.000 0.227 1 M C 0.000 176.349 176.300 0.082 0.000 1.140 1 M CA 0.000 55.263 55.300 -0.061 0.000 0.988 1 M CB 0.000 32.331 32.600 -0.448 0.000 1.302 2 K N 1.434 121.856 120.400 0.038 0.000 2.118 2 K HA 0.313 4.693 4.320 0.099 0.000 0.254 2 K C -0.518 176.125 176.600 0.071 0.000 0.961 2 K CA -1.283 55.044 56.287 0.066 0.000 0.876 2 K CB 1.533 34.054 32.500 0.036 0.000 1.077 2 K HN 0.196 8.444 8.250 -0.003 0.000 0.440 3 V N 1.524 121.491 119.914 0.088 0.000 2.485 3 V HA -0.432 3.913 4.120 0.112 -0.157 0.287 3 V C 1.346 177.473 176.094 0.055 0.000 1.022 3 V CA 1.579 63.932 62.300 0.088 0.000 1.067 3 V CB -0.777 31.097 31.823 0.086 0.000 0.967 3 V HN 0.300 8.542 8.190 0.086 0.000 0.479 4 G N 7.069 115.899 108.800 0.051 0.000 2.201 4 G HA2 -0.313 3.669 3.960 0.037 0.000 0.212 4 G HA3 -0.313 3.665 3.960 0.029 0.000 0.212 4 G C -0.383 174.530 174.900 0.022 0.000 0.994 4 G CA -0.467 44.654 45.100 0.034 0.000 0.644 4 G HN 0.725 9.054 8.290 0.064 0.000 0.508 5 S N 1.707 117.416 115.700 0.015 0.000 2.601 5 S HA 0.105 4.575 4.470 -0.001 0.000 0.271 5 S C -0.511 174.084 174.600 -0.008 0.000 1.305 5 S CA 0.630 58.828 58.200 -0.003 0.000 1.022 5 S CB 1.052 64.240 63.200 -0.022 0.000 0.940 5 S HN -0.377 7.881 8.310 0.022 0.065 0.525 6 Q N 2.219 122.013 119.800 -0.009 0.000 2.243 6 Q HA 0.610 5.112 4.340 0.001 -0.161 0.252 6 Q C -0.223 175.764 176.000 -0.021 0.000 0.909 6 Q CA -0.748 55.051 55.803 -0.006 0.000 0.922 6 Q CB 1.296 30.034 28.738 0.001 0.000 1.215 6 Q HN 0.329 8.594 8.270 -0.008 0.000 0.427 7 V N -3.773 116.127 119.914 -0.023 0.000 3.049 7 V HA 0.480 4.705 4.120 -0.030 -0.123 0.309 7 V C -2.316 173.772 176.094 -0.010 0.000 1.148 7 V CA -2.352 59.925 62.300 -0.038 0.000 0.990 7 V CB 3.733 35.497 31.823 -0.098 0.000 1.039 7 V HN 0.687 8.871 8.190 -0.010 0.000 0.430 8 I N 0.813 121.381 120.570 -0.003 0.000 2.321 8 I HA 0.435 4.795 4.170 0.027 -0.175 0.291 8 I C 0.073 176.181 176.117 -0.015 0.000 0.998 8 I CA -3.143 58.169 61.300 0.020 0.000 1.227 8 I CB 0.275 38.339 38.000 0.108 0.000 1.368 8 I HN 0.314 8.513 8.210 -0.019 0.000 0.466 9 I N 8.360 128.916 120.570 -0.023 0.000 2.396 9 I HA -0.011 4.142 4.170 -0.028 0.000 0.289 9 I C 0.006 176.116 176.117 -0.013 0.000 1.056 9 I CA 0.885 62.160 61.300 -0.042 0.000 1.365 9 I CB -0.782 37.146 38.000 -0.121 0.000 1.407 9 I HN 0.539 8.737 8.210 -0.021 0.000 0.509 10 N N 8.228 126.945 118.700 0.028 0.000 2.414 10 N HA -0.007 4.758 4.740 0.041 0.000 0.189 10 N C 0.401 175.924 175.510 0.022 0.000 1.039 10 N CA 1.606 54.687 53.050 0.051 0.000 0.889 10 N CB 0.836 39.409 38.487 0.143 0.000 1.085 10 N HN 0.106 8.512 8.380 0.044 0.000 0.442 11 T N 3.041 117.613 114.554 0.031 0.000 2.875 11 T HA 0.116 4.478 4.350 0.020 0.000 0.284 11 T C -1.654 173.051 174.700 0.008 0.000 0.995 11 T CA 0.623 62.741 62.100 0.031 0.000 1.060 11 T CB 1.271 70.178 68.868 0.065 0.000 0.967 11 T HN -0.669 7.604 8.240 0.055 0.000 0.476 12 S N 3.856 119.561 115.700 0.008 0.000 2.533 12 S HA 0.212 4.591 4.470 -0.151 0.000 0.271 12 S C -0.329 174.312 174.600 0.068 0.000 1.143 12 S CA -0.715 57.451 58.200 -0.056 0.000 0.891 12 S CB 2.435 65.566 63.200 -0.115 0.000 1.105 12 S HN -0.254 8.079 8.310 0.037 0.000 0.468 13 H N 2.772 121.835 119.070 -0.012 0.000 2.372 13 H HA -0.088 4.444 4.556 -0.040 0.000 0.301 13 H C 0.169 175.490 175.328 -0.012 0.000 1.065 13 H CA 0.868 56.909 56.048 -0.012 0.000 1.364 13 H CB 0.446 30.230 29.762 0.036 0.000 1.406 13 H HN 0.409 8.573 8.280 -0.194 0.000 0.521 14 M N -2.133 117.506 119.600 0.065 0.000 2.318 14 M HA 0.108 4.624 4.480 0.060 0.000 0.347 14 M C 0.905 177.184 176.300 -0.035 0.000 1.175 14 M CA -1.713 53.596 55.300 0.016 0.000 1.075 14 M CB 1.034 33.635 32.600 0.002 0.000 1.614 14 M HN -0.396 7.887 8.290 -0.010 0.000 0.456 15 K N 4.830 125.230 120.400 0.000 0.000 2.097 15 K HA -0.294 4.019 4.320 -0.011 0.000 0.206 15 K C 1.763 178.356 176.600 -0.012 0.000 1.049 15 K CA 3.077 59.361 56.287 -0.004 0.000 0.933 15 K CB -0.043 32.465 32.500 0.014 0.000 0.717 15 K HN 0.591 8.855 8.250 0.023 0.000 0.442 16 G N -2.850 105.956 108.800 0.010 0.000 2.708 16 G HA2 -0.156 3.905 3.960 0.054 0.000 0.210 16 G HA3 -0.156 3.882 3.960 0.130 0.000 0.210 16 G C 0.526 175.412 174.900 -0.022 0.000 1.141 16 G CA 1.180 46.311 45.100 0.053 0.000 0.788 16 G HN 0.262 8.553 8.290 0.028 0.016 0.531 17 M N -1.798 117.670 119.600 -0.220 0.000 2.534 17 M HA -0.011 4.172 4.480 -0.495 0.000 0.263 17 M C -0.445 175.738 176.300 -0.195 0.000 1.152 17 M CA 0.470 55.520 55.300 -0.418 0.000 1.145 17 M CB 1.073 33.261 32.600 -0.686 0.000 1.333 17 M HN -0.559 7.435 8.290 -0.174 0.191 0.477 18 K N 1.355 121.691 120.400 -0.107 0.000 2.402 18 K HA -0.365 4.064 4.320 -0.051 -0.139 0.285 18 K C 1.050 177.641 176.600 -0.015 0.000 1.054 18 K CA 1.575 57.834 56.287 -0.048 0.000 1.001 18 K CB -0.299 32.187 32.500 -0.023 0.000 0.946 18 K HN -0.735 7.456 8.250 -0.098 0.000 0.473 19 G N 5.309 114.111 108.800 0.003 0.000 2.179 19 G HA2 -0.377 3.615 3.960 0.054 0.000 0.260 19 G HA3 -0.377 3.603 3.960 0.034 0.000 0.260 19 G C -0.901 174.016 174.900 0.028 0.000 0.977 19 G CA -0.117 45.001 45.100 0.031 0.000 0.641 19 G HN 0.365 8.654 8.290 -0.002 0.000 0.533 20 A N 0.571 123.393 122.820 0.004 0.000 2.340 20 A HA 0.122 4.471 4.320 0.048 0.000 0.268 20 A C -1.579 176.025 177.584 0.032 0.000 1.100 20 A CA -0.518 51.535 52.037 0.027 0.000 0.803 20 A CB 1.575 20.594 19.000 0.031 0.000 1.043 20 A HN -0.485 7.478 8.150 -0.029 0.169 0.488 21 E N 2.802 123.035 120.200 0.055 0.000 2.014 21 E HA 0.433 4.952 4.350 0.038 -0.146 0.275 21 E C -0.854 175.789 176.600 0.072 0.000 0.997 21 E CA -1.336 55.093 56.400 0.049 0.000 0.804 21 E CB 1.020 30.741 29.700 0.037 0.000 1.090 21 E HN 0.353 8.751 8.360 0.065 0.000 0.401 22 A N 7.535 130.391 122.820 0.061 0.000 2.264 22 A HA 0.726 5.328 4.320 0.148 -0.193 0.304 22 A C -1.103 176.515 177.584 0.057 0.000 1.100 22 A CA -1.714 50.376 52.037 0.089 0.000 0.839 22 A CB 2.507 21.549 19.000 0.070 0.000 1.121 22 A HN 0.685 8.854 8.150 0.032 0.000 0.496 23 T N 2.352 116.950 114.554 0.072 0.000 2.809 23 T HA 0.518 5.060 4.350 0.032 -0.174 0.284 23 T C -0.200 174.543 174.700 0.072 0.000 0.992 23 T CA -1.009 61.123 62.100 0.053 0.000 0.957 23 T CB 1.831 70.728 68.868 0.049 0.000 0.942 23 T HN 0.099 8.300 8.240 0.104 0.101 0.439 24 V N 9.999 129.946 119.914 0.054 0.000 2.390 24 V HA -0.189 4.012 4.120 0.135 0.000 0.260 24 V C 0.542 176.714 176.094 0.131 0.000 1.043 24 V CA 0.923 63.281 62.300 0.097 0.000 1.047 24 V CB -1.115 30.734 31.823 0.044 0.000 1.066 24 V HN 0.748 8.953 8.190 0.025 0.000 0.481 25 T N 5.439 120.089 114.554 0.160 0.000 3.081 25 T HA 0.084 4.503 4.350 0.115 0.000 0.250 25 T C 0.031 174.852 174.700 0.201 0.000 1.100 25 T CA 0.184 62.373 62.100 0.148 0.000 1.038 25 T CB 0.331 69.272 68.868 0.122 0.000 0.962 25 T HN 0.517 8.865 8.240 0.179 0.000 0.516 26 G N 0.475 109.451 108.800 0.294 0.000 2.732 26 G HA2 0.024 4.136 3.960 0.253 0.000 0.296 26 G HA3 0.024 4.320 3.960 0.560 0.000 0.296 26 G C -2.988 172.199 174.900 0.479 0.000 1.448 26 G CA 0.443 45.777 45.100 0.390 0.000 0.911 26 G HN -0.714 7.714 8.290 0.308 0.047 0.528 27 A N 2.672 125.681 122.820 0.316 0.000 2.375 27 A HA 0.412 4.854 4.320 0.204 0.000 0.291 27 A C -1.865 175.712 177.584 -0.013 0.000 1.160 27 A CA -0.438 51.715 52.037 0.194 0.000 0.747 27 A CB 2.192 21.306 19.000 0.191 0.000 1.170 27 A HN 0.041 8.273 8.150 0.137 0.000 0.458 28 Y N 1.953 122.103 120.300 -0.250 0.000 2.364 28 Y HA 0.097 4.537 4.550 -0.184 0.000 0.340 28 Y C -1.229 174.454 175.900 -0.362 0.000 0.975 28 Y CA -1.585 56.343 58.100 -0.286 0.000 1.089 28 Y CB 2.847 41.058 38.460 -0.414 0.000 1.192 28 Y HN 0.508 8.789 8.280 0.002 0.000 0.454 29 D N 1.891 122.191 120.400 -0.167 0.000 2.518 29 D HA 0.121 4.622 4.640 -0.231 0.000 0.230 29 D C -0.497 175.701 176.300 -0.170 0.000 1.138 29 D CA -0.795 53.093 54.000 -0.186 0.000 0.964 29 D CB -0.607 40.103 40.800 -0.149 0.000 1.011 29 D HN 0.323 8.596 8.370 -0.161 0.000 0.517 30 T N 1.104 115.524 114.554 -0.224 0.000 2.887 30 T HA 0.140 4.403 4.350 -0.145 0.000 0.292 30 T C -1.267 173.282 174.700 -0.253 0.000 1.087 30 T CA -2.057 59.922 62.100 -0.202 0.000 1.009 30 T CB 2.150 70.903 68.868 -0.190 0.000 1.203 30 T HN -0.508 7.557 8.240 -0.292 0.000 0.518 31 T N 5.257 119.690 114.554 -0.202 0.000 2.779 31 T HA 0.095 4.360 4.350 -0.321 -0.107 0.296 31 T C -1.076 173.395 174.700 -0.380 0.000 0.938 31 T CA 1.086 63.014 62.100 -0.288 0.000 1.119 31 T CB -0.180 68.571 68.868 -0.196 0.000 0.891 31 T HN 0.228 8.390 8.240 -0.131 0.000 0.526 32 A N 6.828 129.350 122.820 -0.496 0.000 2.320 32 A HA 0.509 4.858 4.320 -0.137 -0.111 0.334 32 A C -2.587 174.814 177.584 -0.305 0.000 1.147 32 A CA -1.737 50.106 52.037 -0.323 0.000 0.820 32 A CB 3.281 21.975 19.000 -0.510 0.000 1.218 32 A HN 0.287 8.133 8.150 -0.506 0.000 0.482 33 Y N -3.245 117.282 120.300 0.379 0.000 2.524 33 Y HA 0.367 5.206 4.550 0.262 -0.131 0.347 33 Y C -0.968 175.074 175.900 0.238 0.000 1.005 33 Y CA -1.278 56.995 58.100 0.288 0.000 1.025 33 Y CB 4.642 43.193 38.460 0.152 0.000 1.275 33 Y HN 0.276 8.864 8.280 0.514 0.000 0.460 34 V N 3.325 123.376 119.914 0.229 0.000 2.328 34 V HA 0.430 4.653 4.120 -0.132 -0.182 0.278 34 V C -1.155 174.978 176.094 0.065 0.000 1.021 34 V CA -0.601 61.685 62.300 -0.023 0.000 0.838 34 V CB 0.458 32.168 31.823 -0.187 0.000 0.999 34 V HN 0.143 8.503 8.190 0.282 0.000 0.447 35 V N 3.465 123.454 119.914 0.126 0.000 2.715 35 V HA 1.034 5.426 4.120 0.112 -0.205 0.310 35 V C -1.992 174.229 176.094 0.211 0.000 1.054 35 V CA -3.701 58.699 62.300 0.165 0.000 0.928 35 V CB 3.326 35.259 31.823 0.183 0.000 1.007 35 V HN 0.686 8.963 8.190 0.145 0.000 0.437 36 S N 2.374 118.179 115.700 0.175 0.000 2.473 36 S HA 0.838 5.506 4.470 0.020 -0.186 0.307 36 S C -1.171 173.517 174.600 0.146 0.000 1.094 36 S CA -2.257 56.006 58.200 0.106 0.000 1.070 36 S CB 1.633 64.891 63.200 0.097 0.000 1.019 36 S HN 0.059 8.454 8.310 0.142 0.000 0.480 37 Y N 2.126 122.418 120.300 -0.012 0.000 2.609 37 Y HA 0.657 5.310 4.550 -0.021 -0.116 0.336 37 Y C -2.284 173.597 175.900 -0.033 0.000 1.129 37 Y CA -2.218 55.863 58.100 -0.031 0.000 1.040 37 Y CB 2.492 40.917 38.460 -0.057 0.000 1.310 37 Y HN 0.559 8.610 8.280 -0.382 0.000 0.460 38 T N 3.519 118.142 114.554 0.115 0.000 2.770 38 T HA 0.380 4.712 4.350 -0.031 0.000 0.297 38 T C -1.990 172.782 174.700 0.120 0.000 0.997 38 T CA -2.112 60.016 62.100 0.047 0.000 0.949 38 T CB 0.235 69.116 68.868 0.022 0.000 0.941 38 T HN 0.147 8.485 8.240 0.163 0.000 0.457 39 P HA -0.004 4.635 4.420 0.170 -0.117 0.258 39 P C 1.080 178.417 177.300 0.062 0.000 1.187 39 P CA -0.033 63.140 63.100 0.122 0.000 0.767 39 P CB 0.200 31.955 31.700 0.092 0.000 0.770 40 T N 2.198 116.781 114.554 0.049 0.000 2.897 40 T HA -0.330 4.036 4.350 0.026 0.000 0.271 40 T C 0.687 175.399 174.700 0.020 0.000 1.084 40 T CA 2.337 64.453 62.100 0.027 0.000 1.123 40 T CB -0.132 68.745 68.868 0.015 0.000 0.865 40 T HN 0.248 8.520 8.240 0.053 0.000 0.496 41 N N 0.228 118.941 118.700 0.022 0.000 2.501 41 N HA -0.007 4.740 4.740 0.013 0.000 0.195 41 N C 0.061 175.580 175.510 0.015 0.000 1.213 41 N CA 0.115 53.175 53.050 0.017 0.000 0.864 41 N CB -0.051 38.447 38.487 0.018 0.000 0.999 41 N HN -0.190 8.168 8.380 0.029 0.039 0.454 42 G N -3.018 105.792 108.800 0.016 0.000 2.248 42 G HA2 -0.301 3.665 3.960 0.009 0.000 0.252 42 G HA3 -0.301 3.664 3.960 0.008 0.000 0.252 42 G C -0.615 174.291 174.900 0.009 0.000 1.085 42 G CA -0.156 44.951 45.100 0.010 0.000 0.845 42 G HN -0.427 7.764 8.290 0.019 0.110 0.494 43 G N -1.164 107.643 108.800 0.013 0.000 2.471 43 G HA2 0.146 4.109 3.960 0.005 0.000 0.332 43 G HA3 0.146 4.115 3.960 0.015 0.000 0.332 43 G C -2.031 172.864 174.900 -0.009 0.000 1.176 43 G CA -0.934 44.171 45.100 0.007 0.000 0.949 43 G HN -0.469 7.833 8.290 0.019 0.000 0.488 44 Q N -0.185 119.602 119.800 -0.021 0.000 2.337 44 Q HA -0.114 4.205 4.340 -0.036 0.000 0.270 44 Q C -0.230 175.724 176.000 -0.077 0.000 1.002 44 Q CA 0.241 56.019 55.803 -0.041 0.000 0.888 44 Q CB 1.077 29.791 28.738 -0.040 0.000 1.222 44 Q HN -0.029 8.232 8.270 -0.015 0.000 0.400 45 R N 5.262 125.709 120.500 -0.087 0.000 2.473 45 R HA -0.225 4.146 4.340 -0.150 -0.121 0.315 45 R C -0.318 175.854 176.300 -0.214 0.000 0.972 45 R CA 0.684 56.701 56.100 -0.139 0.000 1.047 45 R CB -0.085 30.156 30.300 -0.097 0.000 0.932 45 R HN 0.192 8.422 8.270 -0.065 0.000 0.411 46 V N 7.479 127.156 119.914 -0.396 0.000 2.370 46 V HA 0.019 3.979 4.120 -0.266 0.000 0.257 46 V C -1.585 174.277 176.094 -0.387 0.000 1.064 46 V CA -0.709 61.319 62.300 -0.454 0.000 0.975 46 V CB -0.190 31.181 31.823 -0.753 0.000 1.067 46 V HN 0.147 8.032 8.190 -0.509 0.000 0.485 47 D N 6.294 126.573 120.400 -0.202 0.000 2.177 47 D HA 0.181 4.776 4.640 -0.074 0.000 0.247 47 D C -0.419 175.871 176.300 -0.016 0.000 1.063 47 D CA -1.133 52.795 54.000 -0.119 0.000 0.867 47 D CB 1.556 42.245 40.800 -0.185 0.000 1.168 47 D HN 0.146 8.407 8.370 -0.181 0.000 0.445 48 H N 0.198 119.221 119.070 -0.079 0.000 2.791 48 H HA -0.522 4.173 4.556 -0.065 -0.177 0.302 48 H C -1.085 174.157 175.328 -0.143 0.000 1.198 48 H CA 0.561 56.553 56.048 -0.093 0.000 1.145 48 H CB -2.424 27.276 29.762 -0.104 0.000 1.385 48 H HN 0.484 8.930 8.280 0.276 0.000 0.409 49 H N 0.448 119.472 119.070 -0.078 0.000 2.848 49 H HA -0.122 4.307 4.556 -0.211 0.000 0.341 49 H C -1.748 173.440 175.328 -0.234 0.000 1.060 49 H CA 1.851 57.814 56.048 -0.143 0.000 1.444 49 H CB 0.865 30.635 29.762 0.014 0.000 1.446 49 H HN -0.347 7.996 8.280 0.137 0.019 0.583 50 K N 1.754 121.630 120.400 -0.874 0.000 2.551 50 K HA 0.226 4.288 4.320 -0.429 0.000 0.269 50 K C -2.178 173.869 176.600 -0.921 0.000 0.949 50 K CA -2.086 53.668 56.287 -0.888 0.000 0.849 50 K CB 3.053 34.675 32.500 -1.463 0.000 1.411 50 K HN -0.168 7.402 8.250 -1.133 0.000 0.432 51 W N -0.182 121.069 121.300 -0.082 0.000 2.520 51 W HA 0.331 5.164 4.660 0.053 -0.141 0.323 51 W C -0.193 176.462 176.519 0.226 0.000 1.062 51 W CA -1.064 56.352 57.345 0.120 0.000 1.215 51 W CB 2.357 31.960 29.460 0.238 0.000 1.340 51 W HN 0.276 8.624 8.180 0.281 0.000 0.516 52 V N -2.734 117.464 119.914 0.474 0.000 2.604 52 V HA 0.503 4.915 4.120 0.487 0.000 0.305 52 V C -1.789 174.548 176.094 0.406 0.000 1.043 52 V CA -3.147 59.408 62.300 0.425 0.000 0.888 52 V CB 2.593 34.602 31.823 0.310 0.000 0.995 52 V HN 0.006 8.480 8.190 0.473 0.000 0.429 53 I N -2.885 117.873 120.570 0.313 0.000 3.100 53 I HA 0.739 5.200 4.170 0.240 -0.147 0.312 53 I C 0.728 176.987 176.117 0.236 0.000 1.063 53 I CA -2.639 58.783 61.300 0.204 0.000 1.031 53 I CB 3.155 41.124 38.000 -0.052 0.000 1.243 53 I HN -0.339 8.073 8.210 0.337 0.000 0.483 54 Q N 0.020 119.946 119.800 0.210 0.000 2.096 54 Q HA -0.373 4.082 4.340 0.192 0.000 0.208 54 Q C 2.228 178.288 176.000 0.100 0.000 0.993 54 Q CA 3.718 59.620 55.803 0.165 0.000 0.862 54 Q CB -0.292 28.522 28.738 0.127 0.000 0.915 54 Q HN 0.128 8.499 8.270 0.168 0.000 0.416 55 E N -4.915 115.340 120.200 0.093 0.000 2.502 55 E HA -0.096 4.294 4.350 0.068 0.000 0.194 55 E C 0.123 176.785 176.600 0.104 0.000 1.062 55 E CA 0.927 57.379 56.400 0.086 0.000 0.867 55 E CB -1.586 28.168 29.700 0.089 0.000 0.888 55 E HN 0.122 8.534 8.360 0.087 0.000 0.510 56 E N -0.372 119.908 120.200 0.133 0.000 2.299 56 E HA -0.048 4.389 4.350 0.145 0.000 0.193 56 E C -1.454 175.196 176.600 0.084 0.000 0.998 56 E CA 0.853 57.342 56.400 0.148 0.000 0.851 56 E CB 1.012 30.856 29.700 0.240 0.000 0.795 56 E HN -0.500 7.748 8.360 0.143 0.198 0.492 57 I N -2.871 117.733 120.570 0.057 0.000 2.474 57 I HA 0.161 4.328 4.170 -0.006 0.000 0.294 57 I C -0.571 175.545 176.117 -0.001 0.000 1.005 57 I CA -0.980 60.324 61.300 0.007 0.000 1.113 57 I CB 1.952 39.935 38.000 -0.029 0.000 1.289 57 I HN -0.857 7.338 8.210 0.071 0.058 0.436 58 K N 5.510 125.901 120.400 -0.015 0.000 1.991 58 K HA -0.267 4.052 4.320 -0.002 0.000 0.207 58 K C 1.598 178.187 176.600 -0.019 0.000 1.045 58 K CA 3.462 59.742 56.287 -0.012 0.000 0.937 58 K CB 0.437 32.927 32.500 -0.016 0.000 0.720 58 K HN -0.197 8.039 8.250 -0.024 0.000 0.438 59 D N -0.323 120.058 120.400 -0.032 0.000 2.392 59 D HA -0.152 4.472 4.640 -0.026 0.000 0.228 59 D C 1.229 177.502 176.300 -0.045 0.000 1.003 59 D CA 2.256 56.234 54.000 -0.036 0.000 0.917 59 D CB -0.715 40.059 40.800 -0.043 0.000 0.890 59 D HN -0.217 8.131 8.370 -0.038 0.000 0.532 60 A N -1.368 121.422 122.820 -0.049 0.000 1.859 60 A HA -0.261 4.009 4.320 -0.083 0.000 0.217 60 A C 1.111 178.685 177.584 -0.016 0.000 1.198 60 A CA 1.871 53.880 52.037 -0.047 0.000 0.629 60 A CB -0.005 18.980 19.000 -0.024 0.000 0.830 60 A HN -0.114 7.949 8.150 -0.045 0.060 0.446 61 G N -3.506 105.291 108.800 -0.004 0.000 2.187 61 G HA2 -0.380 3.582 3.960 0.003 0.000 0.261 61 G HA3 -0.380 3.578 3.960 -0.002 0.000 0.261 61 G C -1.075 173.831 174.900 0.010 0.000 1.000 61 G CA 0.707 45.808 45.100 0.002 0.000 0.718 61 G HN -0.412 7.876 8.290 -0.004 0.000 0.519 62 D N -5.818 114.593 120.400 0.020 0.000 3.012 62 D HA -0.415 4.249 4.640 0.040 0.000 0.222 62 D C -0.306 176.012 176.300 0.030 0.000 1.167 62 D CA 1.515 55.532 54.000 0.028 0.000 0.854 62 D CB -1.017 39.795 40.800 0.020 0.000 1.107 62 D HN 0.198 8.549 8.370 0.021 0.032 0.421 63 K N -0.744 119.673 120.400 0.028 0.000 2.106 63 K HA 0.226 4.565 4.320 0.030 0.000 0.246 63 K C -0.521 176.116 176.600 0.062 0.000 0.987 63 K CA -1.231 55.075 56.287 0.032 0.000 0.904 63 K CB 1.591 34.100 32.500 0.015 0.000 1.071 63 K HN -0.483 7.612 8.250 0.019 0.166 0.453 64 T N 3.400 117.997 114.554 0.072 0.000 2.738 64 T HA -0.073 4.404 4.350 0.212 0.000 0.293 64 T C -0.237 174.526 174.700 0.105 0.000 0.913 64 T CA 1.012 63.188 62.100 0.128 0.000 1.103 64 T CB -0.118 68.806 68.868 0.093 0.000 0.880 64 T HN 0.038 8.309 8.240 0.051 0.000 0.526 65 L N 8.508 129.795 121.223 0.107 0.000 2.456 65 L HA -0.137 4.173 4.340 -0.049 0.000 0.277 65 L C -0.068 176.848 176.870 0.076 0.000 1.124 65 L CA 0.236 55.047 54.840 -0.049 0.000 0.880 65 L CB -0.495 41.299 42.059 -0.442 0.000 1.192 65 L HN -0.182 8.181 8.230 0.222 0.000 0.463 66 Q N 3.436 123.262 119.800 0.043 0.000 2.299 66 Q HA 0.213 4.608 4.340 0.091 0.000 0.246 66 Q C -1.947 174.082 176.000 0.049 0.000 0.935 66 Q CA -3.490 52.348 55.803 0.059 0.000 0.887 66 Q CB -0.221 28.538 28.738 0.035 0.000 1.223 66 Q HN 0.170 8.447 8.270 0.012 0.000 0.439 67 P HA -0.417 4.232 4.420 0.047 -0.201 0.257 67 P C 0.094 177.409 177.300 0.025 0.000 1.189 67 P CA 1.023 64.148 63.100 0.042 0.000 0.780 67 P CB -0.701 31.021 31.700 0.037 0.000 0.772 68 G N 5.858 114.669 108.800 0.019 0.000 2.231 68 G HA2 -0.394 3.575 3.960 0.016 0.000 0.206 68 G HA3 -0.394 3.574 3.960 0.014 0.000 0.206 68 G C -0.732 174.171 174.900 0.005 0.000 0.996 68 G CA -0.451 44.657 45.100 0.014 0.000 0.645 68 G HN 0.410 8.712 8.290 0.021 0.000 0.498 69 D N 2.173 122.571 120.400 -0.004 0.000 2.345 69 D HA 0.090 4.721 4.640 -0.014 0.000 0.247 69 D C -1.372 174.912 176.300 -0.028 0.000 1.108 69 D CA 0.134 54.122 54.000 -0.020 0.000 0.894 69 D CB 1.450 42.228 40.800 -0.036 0.000 1.203 69 D HN -0.195 8.111 8.370 0.000 0.065 0.430 70 Q N 1.521 121.305 119.800 -0.026 0.000 2.316 70 Q HA 0.895 5.421 4.340 -0.021 -0.198 0.264 70 Q C -1.244 174.732 176.000 -0.040 0.000 0.987 70 Q CA -1.935 53.854 55.803 -0.024 0.000 0.852 70 Q CB 2.465 31.198 28.738 -0.008 0.000 1.287 70 Q HN 0.018 8.274 8.270 -0.023 0.000 0.448 71 V N -3.950 115.934 119.914 -0.050 0.000 3.114 71 V HA 0.508 4.595 4.120 -0.055 0.000 0.308 71 V C -2.688 173.369 176.094 -0.062 0.000 1.168 71 V CA -2.415 59.847 62.300 -0.064 0.000 1.015 71 V CB 3.603 35.365 31.823 -0.102 0.000 1.050 71 V HN 0.700 8.865 8.190 -0.041 0.000 0.433 72 I N 1.409 121.943 120.570 -0.060 0.000 2.392 72 I HA 0.341 4.636 4.170 -0.080 -0.173 0.295 72 I C -0.508 175.561 176.117 -0.080 0.000 0.985 72 I CA -1.914 59.345 61.300 -0.068 0.000 1.221 72 I CB 1.624 39.596 38.000 -0.048 0.000 1.366 72 I HN -0.191 8.254 8.210 -0.054 -0.267 0.467 73 L N 6.259 127.411 121.223 -0.119 0.000 2.281 73 L HA 0.150 4.443 4.340 -0.078 0.000 0.285 73 L C 0.440 177.267 176.870 -0.072 0.000 1.074 73 L CA 0.137 54.907 54.840 -0.116 0.000 0.817 73 L CB -0.545 41.374 42.059 -0.232 0.000 1.168 73 L HN -0.184 7.957 8.230 -0.149 0.000 0.434 74 E N 4.551 124.732 120.200 -0.031 0.000 2.122 74 E HA -0.119 4.217 4.350 -0.024 0.000 0.190 74 E C 0.546 177.141 176.600 -0.009 0.000 0.977 74 E CA 1.752 58.143 56.400 -0.016 0.000 0.820 74 E CB 0.393 30.094 29.700 0.000 0.000 0.770 74 E HN -0.054 8.294 8.360 -0.019 0.000 0.462 75 A N -0.071 122.755 122.820 0.010 0.000 2.287 75 A HA 0.120 4.435 4.320 -0.009 0.000 0.273 75 A C -2.284 175.309 177.584 0.015 0.000 1.091 75 A CA -0.044 52.001 52.037 0.013 0.000 0.817 75 A CB 0.830 19.857 19.000 0.046 0.000 1.069 75 A HN -0.690 7.475 8.150 0.025 0.000 0.492 76 S N -1.020 114.679 115.700 -0.001 0.000 2.677 76 S HA 0.077 4.597 4.470 0.083 0.000 0.283 76 S C -0.517 174.098 174.600 0.025 0.000 1.159 76 S CA -0.783 57.440 58.200 0.039 0.000 1.001 76 S CB 0.826 64.030 63.200 0.007 0.000 1.032 76 S HN -0.352 7.926 8.310 -0.053 0.000 0.487 77 H N 5.880 124.970 119.070 0.034 0.000 2.539 77 H HA 0.140 4.715 4.556 0.031 0.000 0.269 77 H C -0.741 174.630 175.328 0.072 0.000 0.980 77 H CA 1.190 57.277 56.048 0.065 0.000 1.152 77 H CB 0.601 30.448 29.762 0.142 0.000 1.407 77 H HN 0.463 8.988 8.280 0.408 0.000 0.564 78 M N -4.497 115.199 119.600 0.160 0.000 3.084 78 M HA 0.322 4.858 4.480 0.093 0.000 0.273 78 M C -1.882 174.463 176.300 0.074 0.000 1.242 78 M CA -0.973 54.394 55.300 0.113 0.000 0.819 78 M CB 2.392 35.072 32.600 0.135 0.000 1.625 78 M HN -0.914 7.392 8.290 0.145 0.071 0.493 79 K N 0.796 121.231 120.400 0.059 0.000 2.316 79 K HA 0.001 4.341 4.320 0.033 0.000 0.289 79 K C 0.505 177.133 176.600 0.046 0.000 1.070 79 K CA 0.694 57.006 56.287 0.042 0.000 0.928 79 K CB -0.665 31.855 32.500 0.033 0.000 1.039 79 K HN 0.327 8.615 8.250 0.062 0.000 0.480 80 G N 3.473 112.297 108.800 0.039 0.000 2.192 80 G HA2 -0.256 3.983 3.960 0.030 0.000 0.193 80 G HA3 -0.256 3.736 3.960 0.052 0.000 0.193 80 G C -0.190 174.741 174.900 0.052 0.000 0.999 80 G CA -0.140 44.986 45.100 0.044 0.000 0.659 80 G HN 0.489 8.796 8.290 0.028 0.000 0.503 81 M N 0.931 120.552 119.600 0.035 0.000 2.191 81 M HA -0.099 4.394 4.480 0.021 0.000 0.262 81 M C -0.842 175.373 176.300 -0.142 0.000 1.083 81 M CA 2.446 57.721 55.300 -0.041 0.000 1.154 81 M CB 0.751 33.330 32.600 -0.036 0.000 1.344 81 M HN -0.772 7.539 8.290 0.035 0.000 0.431 82 K N -0.658 119.696 120.400 -0.077 0.000 2.447 82 K HA -0.421 3.993 4.320 -0.103 -0.156 0.281 82 K C 0.759 177.322 176.600 -0.062 0.000 1.031 82 K CA 1.564 57.807 56.287 -0.074 0.000 1.019 82 K CB -0.061 32.416 32.500 -0.038 0.000 0.918 82 K HN -0.220 8.007 8.250 -0.039 0.000 0.476 83 G N 5.255 114.012 108.800 -0.072 0.000 2.213 83 G HA2 -0.360 3.573 3.960 -0.044 0.000 0.236 83 G HA3 -0.360 3.580 3.960 -0.033 0.000 0.236 83 G C -0.879 173.991 174.900 -0.051 0.000 0.991 83 G CA -0.344 44.727 45.100 -0.049 0.000 0.629 83 G HN 0.170 8.407 8.290 -0.089 0.000 0.517 84 A N 1.506 124.278 122.820 -0.080 0.000 2.371 84 A HA 0.015 4.333 4.320 -0.002 0.000 0.257 84 A C -0.961 176.587 177.584 -0.060 0.000 1.089 84 A CA 0.004 52.013 52.037 -0.048 0.000 0.794 84 A CB 1.367 20.358 19.000 -0.015 0.000 1.029 84 A HN -0.691 7.309 8.150 -0.120 0.078 0.488 85 T N 4.617 119.174 114.554 0.004 0.000 2.737 85 T HA 0.076 4.414 4.350 -0.020 0.000 0.296 85 T C -0.953 173.779 174.700 0.054 0.000 0.922 85 T CA 1.767 63.873 62.100 0.009 0.000 1.079 85 T CB -0.172 68.705 68.868 0.016 0.000 0.892 85 T HN 0.451 8.709 8.240 0.031 0.000 0.514 86 A N 6.819 129.653 122.820 0.022 0.000 2.340 86 A HA 0.673 5.298 4.320 0.187 -0.193 0.331 86 A C -2.341 175.270 177.584 0.045 0.000 1.140 86 A CA -2.650 49.433 52.037 0.076 0.000 0.801 86 A CB 3.381 22.385 19.000 0.006 0.000 1.234 86 A HN 0.787 8.926 8.150 -0.020 0.000 0.469 87 E N 1.898 122.138 120.200 0.068 0.000 2.234 87 E HA 0.791 5.341 4.350 0.010 -0.193 0.266 87 E C -0.551 176.072 176.600 0.039 0.000 0.877 87 E CA -2.907 53.515 56.400 0.037 0.000 0.758 87 E CB 4.032 33.755 29.700 0.040 0.000 1.170 87 E HN 0.130 8.557 8.360 0.112 0.000 0.415 88 I N 7.840 128.417 120.570 0.012 0.000 2.576 88 I HA -0.187 4.133 4.170 0.056 -0.117 0.288 88 I C 0.126 176.263 176.117 0.034 0.000 1.126 88 I CA -0.077 61.242 61.300 0.032 0.000 1.362 88 I CB -2.557 35.452 38.000 0.016 0.000 1.419 88 I HN 0.633 8.838 8.210 -0.009 0.000 0.533 89 D N 8.945 129.352 120.400 0.011 0.000 2.162 89 D HA -0.013 4.602 4.640 -0.041 0.000 0.203 89 D C 0.236 176.506 176.300 -0.049 0.000 0.967 89 D CA 2.865 56.823 54.000 -0.070 0.000 0.840 89 D CB 1.364 42.001 40.800 -0.272 0.000 0.972 89 D HN 0.587 8.971 8.370 0.023 0.000 0.482 90 S N -3.135 112.575 115.700 0.016 0.000 2.533 90 S HA 0.122 4.620 4.470 0.048 0.000 0.271 90 S C -2.470 172.232 174.600 0.169 0.000 1.143 90 S CA -0.105 58.130 58.200 0.057 0.000 0.891 90 S CB 1.860 65.064 63.200 0.006 0.000 1.105 90 S HN -0.738 7.604 8.310 0.054 0.000 0.468 91 A N 4.196 127.100 122.820 0.139 0.000 2.304 91 A HA 0.377 4.741 4.320 0.073 0.000 0.323 91 A C -1.065 176.489 177.584 -0.051 0.000 1.195 91 A CA -0.871 51.215 52.037 0.080 0.000 0.826 91 A CB 1.414 20.511 19.000 0.161 0.000 1.184 91 A HN 0.242 8.449 8.150 0.096 0.000 0.496 92 E N 3.557 123.637 120.200 -0.201 0.000 2.272 92 E HA 0.223 4.521 4.350 -0.088 0.000 0.269 92 E C -1.158 175.281 176.600 -0.268 0.000 0.877 92 E CA -1.244 55.062 56.400 -0.157 0.000 0.755 92 E CB 3.540 33.211 29.700 -0.048 0.000 1.192 92 E HN 0.254 8.346 8.360 -0.447 0.000 0.422 93 K N 5.476 125.754 120.400 -0.203 0.000 2.414 93 K HA 0.315 4.485 4.320 -0.250 0.000 0.251 93 K C -0.701 175.767 176.600 -0.220 0.000 1.037 93 K CA -1.131 55.031 56.287 -0.209 0.000 0.980 93 K CB -0.594 31.822 32.500 -0.141 0.000 1.280 93 K HN 0.279 8.441 8.250 -0.147 0.000 0.451 94 T N 2.569 116.938 114.554 -0.309 0.000 2.896 94 T HA 0.207 4.422 4.350 -0.226 0.000 0.297 94 T C -1.047 173.438 174.700 -0.359 0.000 1.108 94 T CA -1.508 60.399 62.100 -0.322 0.000 1.004 94 T CB 2.406 71.012 68.868 -0.436 0.000 1.159 94 T HN -0.054 7.969 8.240 -0.362 0.000 0.499 95 T N 7.822 122.184 114.554 -0.321 0.000 2.729 95 T HA 0.171 4.405 4.350 -0.413 -0.132 0.296 95 T C -0.474 173.855 174.700 -0.617 0.000 0.928 95 T CA 0.867 62.702 62.100 -0.441 0.000 1.045 95 T CB 0.206 68.837 68.868 -0.395 0.000 0.902 95 T HN 0.385 8.483 8.240 -0.236 0.000 0.500 96 V N 3.813 123.351 119.914 -0.626 0.000 2.435 96 V HA 0.698 4.792 4.120 -0.333 -0.174 0.290 96 V C -1.787 174.118 176.094 -0.316 0.000 1.030 96 V CA -2.366 59.645 62.300 -0.482 0.000 0.881 96 V CB 1.233 32.671 31.823 -0.641 0.000 0.983 96 V HN 0.391 8.244 8.190 -0.563 0.000 0.445 97 Y N 5.068 125.516 120.300 0.247 0.000 2.409 97 Y HA 0.401 5.308 4.550 0.361 -0.141 0.339 97 Y C -0.863 175.292 175.900 0.424 0.000 1.033 97 Y CA -1.760 56.536 58.100 0.326 0.000 1.094 97 Y CB 3.253 41.829 38.460 0.194 0.000 1.210 97 Y HN 0.819 9.289 8.280 0.316 0.000 0.456 98 M N 5.013 124.927 119.600 0.524 0.000 2.084 98 M HA 0.705 5.461 4.480 0.071 -0.234 0.351 98 M C -1.592 174.859 176.300 0.251 0.000 1.240 98 M CA -0.877 54.570 55.300 0.245 0.000 1.083 98 M CB 1.601 34.312 32.600 0.186 0.000 1.593 98 M HN 0.103 8.643 8.290 0.600 0.110 0.463 99 V N 0.196 120.245 119.914 0.224 0.000 3.001 99 V HA 0.852 5.268 4.120 0.183 -0.186 0.314 99 V C -2.429 173.796 176.094 0.217 0.000 1.099 99 V CA -3.303 59.128 62.300 0.218 0.000 0.989 99 V CB 4.099 36.051 31.823 0.215 0.000 1.040 99 V HN 0.143 8.462 8.190 0.215 0.000 0.434 100 D N 1.623 122.121 120.400 0.162 0.000 2.381 100 D HA 0.448 5.252 4.640 0.073 -0.120 0.235 100 D C -1.273 175.109 176.300 0.137 0.000 1.068 100 D CA -1.159 52.904 54.000 0.104 0.000 0.832 100 D CB 2.780 43.610 40.800 0.050 0.000 1.101 100 D HN 0.020 8.367 8.370 0.138 0.106 0.515 101 Y N 1.896 122.200 120.300 0.006 0.000 2.634 101 Y HA 0.563 5.250 4.550 -0.009 -0.143 0.340 101 Y C -2.143 173.748 175.900 -0.014 0.000 1.058 101 Y CA -2.545 55.546 58.100 -0.014 0.000 1.081 101 Y CB 2.610 41.042 38.460 -0.047 0.000 1.295 101 Y HN 0.332 8.519 8.280 -0.156 0.000 0.487 102 T N 3.616 118.205 114.554 0.059 0.000 2.756 102 T HA 0.327 4.713 4.350 -0.161 -0.132 0.290 102 T C 0.187 174.977 174.700 0.151 0.000 0.985 102 T CA -0.426 61.666 62.100 -0.014 0.000 0.955 102 T CB 0.622 69.498 68.868 0.012 0.000 0.930 102 T HN 0.344 8.693 8.240 0.182 0.000 0.451 103 S N 9.152 124.896 115.700 0.074 0.000 2.643 103 S HA -0.182 4.736 4.470 0.414 -0.200 0.329 103 S C 1.366 176.033 174.600 0.112 0.000 1.193 103 S CA 0.982 59.304 58.200 0.203 0.000 1.293 103 S CB -1.041 62.232 63.200 0.121 0.000 1.205 103 S HN 0.512 8.748 8.310 -0.124 0.000 0.550 104 T N 4.494 119.115 114.554 0.112 0.000 2.849 104 T HA -0.266 4.117 4.350 0.055 0.000 0.270 104 T C 1.133 175.861 174.700 0.046 0.000 1.066 104 T CA 2.943 65.081 62.100 0.063 0.000 1.130 104 T CB -0.049 68.849 68.868 0.050 0.000 0.864 104 T HN 0.253 8.499 8.240 0.148 0.082 0.481 105 T N 2.288 116.872 114.554 0.050 0.000 2.788 105 T HA -0.188 4.180 4.350 0.030 0.000 0.268 105 T C 0.642 175.361 174.700 0.031 0.000 1.044 105 T CA 2.268 64.391 62.100 0.037 0.000 1.139 105 T CB 0.233 69.126 68.868 0.040 0.000 0.867 105 T HN 0.146 8.395 8.240 0.065 0.030 0.454 106 S N -0.762 114.958 115.700 0.034 0.000 2.748 106 S HA 0.126 4.608 4.470 0.020 0.000 0.241 106 S C 1.123 175.733 174.600 0.017 0.000 1.064 106 S CA 0.222 58.435 58.200 0.023 0.000 0.892 106 S CB 2.397 65.609 63.200 0.022 0.000 0.810 106 S HN -0.523 7.813 8.310 0.043 0.000 0.555 107 G N 2.306 111.117 108.800 0.017 0.000 2.151 107 G HA2 -0.291 3.677 3.960 0.013 0.000 0.140 107 G HA3 -0.291 3.673 3.960 0.007 0.000 0.140 107 G C -1.378 173.518 174.900 -0.007 0.000 1.020 107 G CA -0.389 44.716 45.100 0.008 0.000 0.688 107 G HN -0.004 8.301 8.290 0.025 0.000 0.500 108 E N 1.410 121.602 120.200 -0.014 0.000 2.301 108 E HA 0.125 4.455 4.350 -0.033 0.000 0.275 108 E C -1.154 175.395 176.600 -0.086 0.000 1.030 108 E CA -1.392 54.984 56.400 -0.039 0.000 0.852 108 E CB 1.760 31.442 29.700 -0.031 0.000 1.060 108 E HN -0.541 7.819 8.360 -0.000 0.000 0.401 109 K N 3.853 124.197 120.400 -0.094 0.000 2.285 109 K HA 0.030 4.254 4.320 -0.160 0.000 0.286 109 K C -0.796 175.688 176.600 -0.192 0.000 1.072 109 K CA -0.289 55.917 56.287 -0.135 0.000 0.913 109 K CB -0.156 32.295 32.500 -0.082 0.000 1.067 109 K HN 0.178 8.388 8.250 -0.067 0.000 0.479 110 V N 7.685 127.387 119.914 -0.354 0.000 2.540 110 V HA 0.235 4.224 4.120 -0.219 0.000 0.302 110 V C -1.414 174.497 176.094 -0.305 0.000 1.035 110 V CA -1.582 60.486 62.300 -0.387 0.000 0.873 110 V CB 2.250 33.676 31.823 -0.661 0.000 0.992 110 V HN 0.591 8.510 8.190 -0.452 0.000 0.428 111 K N 6.198 126.520 120.400 -0.131 0.000 2.306 111 K HA 0.279 4.659 4.320 -0.032 -0.079 0.236 111 K C -0.819 175.786 176.600 0.008 0.000 1.013 111 K CA -1.863 54.397 56.287 -0.044 0.000 0.857 111 K CB 1.845 34.328 32.500 -0.028 0.000 1.214 111 K HN 0.086 8.273 8.250 -0.106 0.000 0.449 112 N N -5.201 113.519 118.700 0.032 0.000 2.701 112 N HA -0.550 4.207 4.740 0.029 0.000 0.250 112 N C -0.668 174.818 175.510 -0.040 0.000 1.046 112 N CA 1.005 54.056 53.050 0.002 0.000 0.733 112 N CB -1.723 36.744 38.487 -0.034 0.000 0.973 112 N HN 0.225 8.630 8.380 0.042 0.000 0.541 113 H N 0.611 119.685 119.070 0.008 0.000 2.964 113 H HA -0.186 4.380 4.556 0.016 0.000 0.328 113 H C -1.642 173.611 175.328 -0.124 0.000 1.030 113 H CA 2.092 58.161 56.048 0.035 0.000 1.445 113 H CB 1.137 31.058 29.762 0.265 0.000 1.449 113 H HN -0.330 8.061 8.280 0.233 0.029 0.581 114 K N 6.195 126.055 120.400 -0.900 0.000 2.482 114 K HA 0.198 4.014 4.320 -0.839 0.000 0.251 114 K C -1.550 174.719 176.600 -0.552 0.000 0.936 114 K CA -1.199 54.477 56.287 -1.018 0.000 0.791 114 K CB 2.665 34.202 32.500 -1.605 0.000 1.213 114 K HN 0.123 7.792 8.250 -0.967 0.000 0.428 115 W N 1.838 123.219 121.300 0.135 0.000 2.706 115 W HA 0.309 4.991 4.660 0.036 0.000 0.346 115 W C -0.387 176.294 176.519 0.270 0.000 1.071 115 W CA -1.294 56.140 57.345 0.149 0.000 1.206 115 W CB 2.974 32.518 29.460 0.140 0.000 1.413 115 W HN 0.181 8.613 8.180 0.420 0.000 0.542 116 V N -3.827 116.364 119.914 0.461 0.000 2.680 116 V HA 0.825 5.287 4.120 0.317 -0.152 0.309 116 V C -0.795 175.481 176.094 0.303 0.000 1.052 116 V CA -2.497 60.002 62.300 0.332 0.000 0.908 116 V CB 3.198 35.163 31.823 0.238 0.000 1.001 116 V HN -0.043 8.453 8.190 0.510 0.000 0.431 117 T N -0.723 113.969 114.554 0.231 0.000 2.948 117 T HA 0.745 5.321 4.350 0.062 -0.189 0.285 117 T C 1.740 176.580 174.700 0.234 0.000 1.019 117 T CA -3.081 59.091 62.100 0.120 0.000 1.013 117 T CB 3.473 72.289 68.868 -0.087 0.000 1.117 117 T HN -0.093 8.537 8.240 0.285 -0.219 0.533 118 E N 0.857 121.195 120.200 0.230 0.000 2.118 118 E HA -0.421 4.065 4.350 0.226 0.000 0.195 118 E C 1.932 178.621 176.600 0.149 0.000 0.992 118 E CA 3.294 59.819 56.400 0.208 0.000 0.804 118 E CB -0.397 29.400 29.700 0.162 0.000 0.741 118 E HN 0.496 8.941 8.360 0.141 0.000 0.458 119 D N -1.295 119.193 120.400 0.147 0.000 2.123 119 D HA -0.232 4.510 4.640 0.169 0.000 0.196 119 D C 1.019 177.426 176.300 0.179 0.000 0.992 119 D CA 2.621 56.720 54.000 0.166 0.000 0.833 119 D CB 0.089 40.989 40.800 0.167 0.000 0.954 119 D HN 0.308 8.738 8.370 0.122 0.014 0.455 120 E N -3.189 117.118 120.200 0.179 0.000 2.489 120 E HA -0.016 4.414 4.350 0.134 0.000 0.193 120 E C -0.737 175.927 176.600 0.106 0.000 1.057 120 E CA -0.140 56.349 56.400 0.149 0.000 0.866 120 E CB 0.460 30.264 29.700 0.174 0.000 0.916 120 E HN -0.415 7.927 8.360 0.191 0.132 0.500 121 L N -2.543 118.741 121.223 0.101 0.000 2.341 121 L HA 0.243 4.590 4.340 0.012 0.000 0.267 121 L C -1.261 175.601 176.870 -0.012 0.000 1.009 121 L CA -1.068 53.786 54.840 0.024 0.000 0.819 121 L CB 3.341 45.374 42.059 -0.042 0.000 1.323 121 L HN -0.899 7.228 8.230 0.128 0.179 0.425 122 S N -0.668 114.976 115.700 -0.093 0.000 2.536 122 S HA 0.496 4.782 4.470 -0.306 0.000 0.298 122 S C -0.889 173.622 174.600 -0.150 0.000 1.083 122 S CA -1.459 56.600 58.200 -0.235 0.000 0.995 122 S CB 2.985 65.957 63.200 -0.381 0.000 1.058 122 S HN 0.219 8.488 8.310 -0.068 0.000 0.488 123 A N 2.689 125.438 122.820 -0.119 0.000 2.351 123 A HA 0.093 4.376 4.320 -0.061 0.000 0.257 123 A C -0.504 177.079 177.584 -0.002 0.000 1.087 123 A CA -0.435 51.572 52.037 -0.050 0.000 0.798 123 A CB 0.861 19.854 19.000 -0.012 0.000 1.033 123 A HN 0.343 8.410 8.150 -0.137 0.000 0.488 124 K N 2.685 123.093 120.400 0.012 0.000 2.025 124 K HA -0.260 4.110 4.320 0.083 0.000 0.207 124 K C 1.974 178.591 176.600 0.028 0.000 1.049 124 K CA 2.365 58.674 56.287 0.036 0.000 0.933 124 K CB -0.113 32.392 32.500 0.008 0.000 0.714 124 K HN -0.126 8.118 8.250 -0.010 0.000 0.438 125 L N -1.127 120.101 121.223 0.009 0.000 1.993 125 L HA -0.153 4.184 4.340 -0.005 0.000 0.206 125 L C 0.606 177.482 176.870 0.010 0.000 1.074 125 L CA 2.136 56.977 54.840 0.001 0.000 0.746 125 L CB 0.010 42.064 42.059 -0.009 0.000 0.896 125 L HN 0.022 8.254 8.230 0.002 0.000 0.435 126 E N -1.510 118.694 120.200 0.008 0.000 1.972 126 E HA -0.043 4.304 4.350 -0.004 0.000 0.292 126 E C -1.082 175.536 176.600 0.031 0.000 1.193 126 E CA -1.171 55.235 56.400 0.010 0.000 1.228 126 E CB -1.496 28.194 29.700 -0.016 0.000 1.167 126 E HN -0.069 8.294 8.360 0.005 0.000 0.479 127 H N 2.822 121.841 119.070 -0.085 0.000 2.629 127 H HA -0.021 4.550 4.556 -0.176 -0.119 0.357 127 H C 0.313 175.538 175.328 -0.171 0.000 1.121 127 H CA 1.966 57.896 56.048 -0.196 0.000 1.406 127 H CB 0.718 30.299 29.762 -0.301 0.000 1.456 127 H HN -0.480 7.810 8.280 0.094 0.047 0.579 128 H N -2.968 115.879 119.070 -0.372 0.000 4.515 128 H HA -0.406 4.055 4.556 -0.159 0.000 0.114 128 H C -1.243 173.996 175.328 -0.148 0.000 0.658 128 H CA 2.434 58.391 56.048 -0.152 0.000 1.231 128 H CB -1.774 28.017 29.762 0.049 0.000 0.647 128 H HN 0.356 8.000 8.280 -1.060 0.000 0.590 129 H N 3.043 122.017 119.070 -0.160 0.000 3.086 129 H HA -0.119 4.438 4.556 0.002 0.000 0.265 129 H C -0.874 174.287 175.328 -0.278 0.000 1.092 129 H CA -0.129 55.849 56.048 -0.116 0.000 1.487 129 H CB -0.126 29.602 29.762 -0.058 0.000 1.514 129 H HN -0.407 7.759 8.280 0.018 0.126 0.497 130 H N 6.604 125.562 119.070 -0.187 0.000 2.529 130 H HA 0.315 4.769 4.556 -0.169 0.000 0.348 130 H C -0.340 174.871 175.328 -0.195 0.000 1.152 130 H CA -1.060 54.886 56.048 -0.171 0.000 1.202 130 H CB 2.476 32.209 29.762 -0.048 0.000 1.562 130 H HN -0.293 7.990 8.280 0.004 0.000 0.515 131 H N 4.180 123.203 119.070 -0.078 0.000 2.519 131 H HA 0.240 4.773 4.556 -0.039 0.000 0.316 131 H C -1.174 174.202 175.328 0.080 0.000 1.065 131 H CA -0.162 55.867 56.048 -0.033 0.000 1.264 131 H CB 0.564 30.290 29.762 -0.061 0.000 1.413 131 H HN 0.265 8.613 8.280 0.113 0.000 0.465 132 H N 0.000 118.810 119.070 -0.433 0.000 2.539 132 H HA 0.000 4.440 4.556 -0.193 0.000 0.296 132 H CA 0.000 55.876 56.048 -0.287 0.000 1.023 132 H CB 0.000 29.683 29.762 -0.132 0.000 1.292 132 H HN 0.000 8.083 8.280 -0.329 0.000 0.496