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 1b4m_12_A DATA FIRST_RESID 1 DATA SEQUENCE MTKDQNGTWE MESNENFEGY MKALDIDFAT RKIAVRLTQT KIIVQDGDNF DATA SEQUENCE KTKTNSTFRN YDLDFTVGVE FDEHTKGLDG RNVKTLVTWE GNTLVCVQKG DATA SEQUENCE EKENRGWKQW VEGDKLYLEL TCGDQVCRQV FKKK 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 4.465 4.480 -0.025 0.000 0.227 1 M C 0.000 176.284 176.300 -0.026 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 T N -1.625 112.895 114.554 -0.056 0.000 2.853 2 T HA 0.133 4.448 4.350 -0.059 0.000 0.311 2 T C -0.787 173.811 174.700 -0.169 0.000 1.307 2 T CA -0.082 61.963 62.100 -0.092 0.000 1.019 2 T CB 2.062 70.865 68.868 -0.108 0.000 1.264 2 T HN -0.026 8.178 8.240 -0.060 0.000 0.497 3 K N -1.573 118.670 120.400 -0.263 0.000 3.077 3 K HA -0.516 3.539 4.320 -0.442 0.000 0.254 3 K C -1.457 174.974 176.600 -0.282 0.000 0.879 3 K CA 1.054 57.046 56.287 -0.492 0.000 0.647 3 K CB -0.599 31.219 32.500 -1.136 0.000 1.373 3 K HN 0.368 8.503 8.250 -0.191 0.000 0.478 4 D N -1.612 118.725 120.400 -0.105 0.000 2.714 4 D HA 0.213 5.019 4.640 0.003 -0.165 0.264 4 D C -1.231 175.092 176.300 0.039 0.000 1.231 4 D CA -0.549 53.437 54.000 -0.024 0.000 0.802 4 D CB 0.497 41.275 40.800 -0.037 0.000 1.319 4 D HN -0.341 7.957 8.370 -0.072 0.029 0.528 5 Q N 1.011 120.873 119.800 0.104 0.000 2.484 5 Q HA 0.351 4.749 4.340 0.096 0.000 0.285 5 Q C -2.100 174.018 176.000 0.196 0.000 1.097 5 Q CA -0.954 54.937 55.803 0.146 0.000 0.802 5 Q CB 3.419 32.277 28.738 0.201 0.000 1.444 5 Q HN -0.167 8.187 8.270 0.140 0.000 0.429 6 N N -1.005 117.776 118.700 0.134 0.000 2.732 6 N HA 0.103 4.946 4.740 0.171 0.000 0.259 6 N C -1.258 174.161 175.510 -0.152 0.000 1.402 6 N CA -0.285 52.807 53.050 0.070 0.000 0.829 6 N CB 2.472 40.968 38.487 0.015 0.000 1.495 6 N HN 0.297 8.728 8.380 0.084 0.000 0.511 7 G N -0.977 107.662 108.800 -0.269 0.000 2.435 7 G HA2 0.157 3.844 3.960 -0.456 0.000 0.228 7 G HA3 0.157 3.368 3.960 -1.249 0.000 0.228 7 G C -2.141 172.503 174.900 -0.428 0.000 1.198 7 G CA 1.040 45.776 45.100 -0.606 0.000 0.948 7 G HN 0.037 8.256 8.290 -0.119 0.000 0.487 8 T N 0.863 115.100 114.554 -0.529 0.000 4.469 8 T HA 0.242 4.547 4.350 -0.075 0.000 0.289 8 T C -1.021 173.646 174.700 -0.055 0.000 0.921 8 T CA -0.831 61.162 62.100 -0.178 0.000 1.040 8 T CB 0.266 69.070 68.868 -0.106 0.000 0.995 8 T HN 0.070 7.807 8.240 -0.840 0.000 0.461 9 W N 1.778 123.128 121.300 0.083 0.000 2.707 9 W HA -0.280 4.656 4.660 0.164 -0.178 0.377 9 W C 0.456 177.130 176.519 0.259 0.000 1.191 9 W CA -1.553 55.906 57.345 0.190 0.000 1.218 9 W CB -2.404 27.160 29.460 0.173 0.000 1.291 9 W HN 0.074 7.794 8.180 -0.767 0.000 0.593 10 E N 3.513 123.908 120.200 0.325 0.000 2.049 10 E HA -0.424 4.026 4.350 0.166 0.000 0.198 10 E C 0.528 177.249 176.600 0.202 0.000 1.007 10 E CA 3.165 59.691 56.400 0.210 0.000 0.809 10 E CB 0.599 30.374 29.700 0.124 0.000 0.749 10 E HN 0.226 8.738 8.360 0.253 0.000 0.450 11 M N -4.633 115.064 119.600 0.161 0.000 4.002 11 M HA -0.250 4.010 4.480 -0.653 -0.172 0.158 11 M C -1.817 174.399 176.300 -0.139 0.000 1.523 11 M CA 0.079 55.237 55.300 -0.237 0.000 1.083 11 M CB -0.886 31.575 32.600 -0.232 0.000 1.343 11 M HN -0.198 8.247 8.290 0.259 0.000 0.246 12 E N 0.709 120.846 120.200 -0.105 0.000 2.108 12 E HA -0.415 3.933 4.350 -0.004 0.000 0.203 12 E C 0.076 176.646 176.600 -0.051 0.000 1.022 12 E CA 2.554 58.930 56.400 -0.041 0.000 0.823 12 E CB 0.397 30.092 29.700 -0.008 0.000 0.744 12 E HN 0.363 8.663 8.360 -0.099 0.000 0.456 13 S N -5.876 109.762 115.700 -0.104 0.000 2.727 13 S HA 0.098 4.549 4.470 -0.033 0.000 0.278 13 S C -2.403 172.140 174.600 -0.095 0.000 1.186 13 S CA -0.858 57.304 58.200 -0.063 0.000 0.836 13 S CB 2.433 65.620 63.200 -0.021 0.000 1.186 13 S HN -0.690 7.499 8.310 -0.189 0.008 0.499 14 N N -2.575 116.110 118.700 -0.025 0.000 2.598 14 N HA 0.086 4.798 4.740 -0.047 0.000 0.263 14 N C -1.132 174.400 175.510 0.036 0.000 1.254 14 N CA -0.098 52.950 53.050 -0.004 0.000 0.863 14 N CB 2.692 41.206 38.487 0.044 0.000 1.586 14 N HN -0.001 8.381 8.380 0.002 0.000 0.491 15 E N 1.085 121.298 120.200 0.022 0.000 3.466 15 E HA 0.202 4.577 4.350 0.042 0.000 0.265 15 E C -0.450 176.193 176.600 0.072 0.000 1.291 15 E CA -0.808 55.615 56.400 0.038 0.000 1.226 15 E CB 1.774 31.482 29.700 0.014 0.000 1.404 15 E HN 0.038 8.393 8.360 -0.008 0.000 0.697 16 N N -0.608 118.132 118.700 0.067 0.000 2.095 16 N HA -0.201 4.601 4.740 0.103 0.000 0.278 16 N C 0.685 176.272 175.510 0.129 0.000 1.338 16 N CA 0.176 53.282 53.050 0.092 0.000 1.091 16 N CB -1.116 37.407 38.487 0.059 0.000 1.500 16 N HN 0.308 8.716 8.380 0.046 0.000 0.478 17 F N 2.190 122.162 119.950 0.037 0.000 2.234 17 F HA -0.330 4.237 4.527 0.066 0.000 0.299 17 F C 1.081 176.941 175.800 0.100 0.000 1.087 17 F CA 3.025 61.063 58.000 0.063 0.000 1.340 17 F CB 0.600 39.620 39.000 0.034 0.000 1.031 17 F HN 0.175 8.648 8.300 0.290 0.000 0.500 18 E N 0.861 121.255 120.200 0.324 0.000 2.046 18 E HA -0.293 4.187 4.350 0.217 0.000 0.190 18 E C 2.029 178.685 176.600 0.093 0.000 0.982 18 E CA 3.317 59.832 56.400 0.191 0.000 0.800 18 E CB -0.968 28.799 29.700 0.112 0.000 0.756 18 E HN 0.067 8.576 8.360 0.281 0.019 0.449 19 G N -1.293 107.558 108.800 0.085 0.000 2.499 19 G HA2 -0.322 3.649 3.960 0.019 0.000 0.221 19 G HA3 -0.322 3.669 3.960 0.051 0.000 0.221 19 G C 1.071 176.003 174.900 0.053 0.000 1.109 19 G CA 1.953 47.082 45.100 0.049 0.000 0.749 19 G HN 0.116 8.404 8.290 0.103 0.064 0.568 20 Y N 1.518 121.775 120.300 -0.071 0.000 2.286 20 Y HA -0.032 4.464 4.550 -0.090 0.000 0.293 20 Y C 0.941 176.780 175.900 -0.101 0.000 1.124 20 Y CA 1.801 59.834 58.100 -0.112 0.000 1.178 20 Y CB 0.331 38.667 38.460 -0.206 0.000 1.010 20 Y HN -0.745 7.491 8.280 0.166 0.144 0.536 21 M N -1.168 118.270 119.600 -0.271 0.000 2.419 21 M HA -0.290 3.842 4.480 -0.579 0.000 0.264 21 M C 1.746 177.896 176.300 -0.249 0.000 1.082 21 M CA 2.930 58.020 55.300 -0.350 0.000 1.119 21 M CB -0.141 32.385 32.600 -0.124 0.000 1.398 21 M HN -0.257 7.918 8.290 -0.024 0.100 0.453 22 K N 0.385 120.696 120.400 -0.149 0.000 2.103 22 K HA -0.225 4.022 4.320 -0.123 0.000 0.204 22 K C 2.384 178.916 176.600 -0.113 0.000 1.052 22 K CA 3.212 59.436 56.287 -0.106 0.000 0.945 22 K CB -0.031 32.442 32.500 -0.045 0.000 0.722 22 K HN 0.487 8.504 8.250 -0.101 0.173 0.443 23 A N -0.497 122.253 122.820 -0.116 0.000 1.898 23 A HA -0.236 4.046 4.320 -0.063 0.000 0.216 23 A C 1.656 179.162 177.584 -0.130 0.000 1.181 23 A CA 2.825 54.806 52.037 -0.095 0.000 0.620 23 A CB -0.488 18.477 19.000 -0.058 0.000 0.819 23 A HN -0.367 7.494 8.150 -0.119 0.218 0.442 24 L N -5.571 115.522 121.223 -0.217 0.000 2.217 24 L HA -0.260 3.973 4.340 -0.179 0.000 0.211 24 L C -0.014 176.737 176.870 -0.198 0.000 1.107 24 L CA 1.207 55.908 54.840 -0.232 0.000 0.783 24 L CB 0.291 42.144 42.059 -0.345 0.000 0.919 24 L HN -0.717 7.255 8.230 -0.275 0.093 0.442 25 D N -3.837 116.440 120.400 -0.206 0.000 2.723 25 D HA -0.284 4.293 4.640 -0.184 -0.048 0.236 25 D C 0.211 176.341 176.300 -0.284 0.000 1.138 25 D CA 1.012 54.894 54.000 -0.197 0.000 0.676 25 D CB -1.331 39.388 40.800 -0.134 0.000 1.069 25 D HN -0.731 7.363 8.370 -0.213 0.148 0.430 26 I N -1.498 118.856 120.570 -0.360 0.000 3.176 26 I HA -0.299 3.601 4.170 -0.451 0.000 0.275 26 I C 0.459 175.916 176.117 -1.101 0.000 1.298 26 I CA 1.443 62.422 61.300 -0.535 0.000 1.445 26 I CB 0.763 38.529 38.000 -0.389 0.000 1.075 26 I HN 0.439 8.356 8.210 -0.318 0.102 0.482 27 D N -1.176 118.791 120.400 -0.721 0.000 3.565 27 D HA -0.408 4.037 4.640 -0.326 0.000 0.257 27 D C 0.040 175.932 176.300 -0.680 0.000 1.938 27 D CA 2.631 56.243 54.000 -0.647 0.000 1.130 27 D CB -0.063 40.422 40.800 -0.525 0.000 0.859 27 D HN -0.537 7.494 8.370 -0.443 0.073 1.039 28 F N -5.540 114.397 119.950 -0.022 0.000 2.558 28 F HA -0.334 4.182 4.527 -0.018 0.000 0.554 28 F C -1.183 174.605 175.800 -0.020 0.000 0.517 28 F CA 0.449 58.436 58.000 -0.020 0.000 1.084 28 F CB -1.723 37.264 39.000 -0.023 0.000 1.821 28 F HN -0.052 8.314 8.300 0.109 0.000 0.262 29 A N -1.526 121.360 122.820 0.110 0.000 2.475 29 A HA -0.265 4.069 4.320 0.024 0.000 0.295 29 A C -0.931 176.691 177.584 0.064 0.000 1.457 29 A CA 1.157 53.227 52.037 0.056 0.000 0.734 29 A CB -1.349 17.678 19.000 0.045 0.000 1.118 29 A HN -0.052 8.006 8.150 0.017 0.102 0.400 30 T N -0.981 113.616 114.554 0.073 0.000 3.448 30 T HA 0.126 4.482 4.350 0.011 0.000 0.271 30 T C -0.524 174.193 174.700 0.027 0.000 1.002 30 T CA 0.353 62.485 62.100 0.053 0.000 0.995 30 T CB 0.335 69.290 68.868 0.144 0.000 1.153 30 T HN 0.051 8.325 8.240 0.057 0.000 0.510 31 R N -0.257 120.254 120.500 0.019 0.000 2.310 31 R HA 0.044 4.494 4.340 0.185 0.000 0.199 31 R C 0.092 176.321 176.300 -0.118 0.000 0.891 31 R CA 0.229 56.368 56.100 0.065 0.000 1.060 31 R CB 0.527 30.928 30.300 0.169 0.000 1.188 31 R HN -0.183 8.017 8.270 0.009 0.076 0.607 32 K N 1.092 121.436 120.400 -0.094 0.000 2.997 32 K HA 0.068 4.291 4.320 -0.162 0.000 0.249 32 K C -1.542 174.981 176.600 -0.129 0.000 1.284 32 K CA -0.443 55.773 56.287 -0.120 0.000 1.245 32 K CB -1.307 31.165 32.500 -0.047 0.000 1.670 32 K HN 0.017 8.241 8.250 -0.044 0.000 0.385 33 I N -1.301 119.134 120.570 -0.225 0.000 4.505 33 I HA -0.021 4.089 4.170 -0.101 0.000 0.294 33 I C -0.453 175.453 176.117 -0.352 0.000 1.144 33 I CA 1.106 62.278 61.300 -0.213 0.000 1.325 33 I CB 1.717 39.584 38.000 -0.222 0.000 1.663 33 I HN -0.531 7.379 8.210 -0.332 0.101 0.454 34 A N -0.436 122.009 122.820 -0.624 0.000 2.302 34 A HA -0.025 3.763 4.320 -0.886 0.000 0.219 34 A C 0.505 177.714 177.584 -0.625 0.000 1.243 34 A CA 0.381 51.977 52.037 -0.736 0.000 0.856 34 A CB -0.953 17.707 19.000 -0.566 0.000 0.893 34 A HN 0.011 7.833 8.150 -0.546 0.000 0.491 35 V N -2.582 116.921 119.914 -0.685 0.000 2.277 35 V HA -0.383 3.051 4.120 -1.142 0.000 0.255 35 V C 0.463 176.407 176.094 -0.249 0.000 1.074 35 V CA 2.891 64.817 62.300 -0.623 0.000 1.058 35 V CB 0.055 31.709 31.823 -0.280 0.000 0.656 35 V HN -0.231 7.612 8.190 -0.523 0.033 0.449 36 R N -2.651 117.820 120.500 -0.048 0.000 3.963 36 R HA -0.087 4.326 4.340 0.120 0.000 0.314 36 R C -0.811 175.541 176.300 0.087 0.000 0.853 36 R CA 0.149 56.288 56.100 0.066 0.000 1.136 36 R CB -0.251 30.070 30.300 0.034 0.000 1.382 36 R HN -0.664 7.580 8.270 -0.018 0.015 0.465 37 L N 0.699 121.989 121.223 0.111 0.000 2.585 37 L HA 0.306 4.621 4.340 -0.041 0.000 0.226 37 L C -0.669 176.152 176.870 -0.082 0.000 1.113 37 L CA -0.225 54.568 54.840 -0.079 0.000 0.876 37 L CB 0.493 42.244 42.059 -0.513 0.000 1.072 37 L HN 0.787 9.144 8.230 0.212 0.000 0.468 38 T N -1.546 113.001 114.554 -0.012 0.000 3.488 38 T HA -0.062 4.296 4.350 0.014 0.000 0.379 38 T C -2.562 172.162 174.700 0.039 0.000 0.898 38 T CA 0.902 63.003 62.100 0.002 0.000 1.017 38 T CB 0.722 69.572 68.868 -0.030 0.000 1.353 38 T HN -0.552 7.650 8.240 0.043 0.064 0.431 39 Q N 5.582 125.418 119.800 0.061 0.000 2.394 39 Q HA 0.252 4.646 4.340 0.089 0.000 0.273 39 Q C -2.739 173.317 176.000 0.093 0.000 1.089 39 Q CA -1.148 54.709 55.803 0.090 0.000 0.812 39 Q CB 3.461 32.272 28.738 0.121 0.000 1.353 39 Q HN 0.245 8.547 8.270 0.053 0.000 0.438 40 T N 4.087 118.707 114.554 0.111 0.000 3.031 40 T HA 0.210 4.823 4.350 0.163 -0.165 0.305 40 T C -2.033 172.768 174.700 0.168 0.000 0.985 40 T CA -0.561 61.619 62.100 0.134 0.000 1.008 40 T CB 2.159 71.079 68.868 0.088 0.000 1.005 40 T HN 0.262 8.567 8.240 0.109 0.000 0.444 41 K N 8.297 128.860 120.400 0.271 0.000 2.292 41 K HA 0.248 4.678 4.320 0.184 0.000 0.270 41 K C -1.208 175.565 176.600 0.288 0.000 1.062 41 K CA -1.663 54.793 56.287 0.282 0.000 0.916 41 K CB 0.669 33.451 32.500 0.470 0.000 1.166 41 K HN 0.701 9.044 8.250 0.332 0.106 0.458 42 I N 6.169 126.840 120.570 0.168 0.000 2.664 42 I HA 0.026 4.295 4.170 0.165 0.000 0.308 42 I C -1.493 174.702 176.117 0.131 0.000 0.984 42 I CA -0.981 60.401 61.300 0.138 0.000 1.213 42 I CB 2.710 40.741 38.000 0.052 0.000 1.379 42 I HN 0.860 9.036 8.210 0.114 0.103 0.501 43 I N 2.469 123.131 120.570 0.153 0.000 2.647 43 I HA 0.326 4.478 4.170 -0.030 0.000 0.295 43 I C -2.099 174.055 176.117 0.061 0.000 1.078 43 I CA -1.776 59.606 61.300 0.137 0.000 1.048 43 I CB 3.792 42.083 38.000 0.484 0.000 1.239 43 I HN 0.092 8.371 8.210 0.116 0.000 0.421 44 V N 5.284 125.153 119.914 -0.075 0.000 2.670 44 V HA 0.221 4.372 4.120 0.051 0.000 0.258 44 V C -1.921 174.192 176.094 0.033 0.000 0.906 44 V CA -1.156 61.135 62.300 -0.014 0.000 0.887 44 V CB 0.438 32.226 31.823 -0.058 0.000 1.059 44 V HN 0.391 8.375 8.190 -0.343 0.000 0.484 45 Q N 6.021 125.977 119.800 0.260 0.000 2.354 45 Q HA -0.076 4.647 4.340 0.638 0.000 0.244 45 Q C -1.545 174.603 176.000 0.247 0.000 0.969 45 Q CA 0.712 56.782 55.803 0.446 0.000 0.885 45 Q CB 1.457 30.509 28.738 0.522 0.000 1.241 45 Q HN 0.346 8.787 8.270 0.286 0.000 0.461 46 D N 3.494 124.051 120.400 0.262 0.000 2.362 46 D HA 0.115 4.827 4.640 0.119 0.000 0.228 46 D C -0.485 175.902 176.300 0.145 0.000 1.326 46 D CA -0.026 54.067 54.000 0.155 0.000 0.927 46 D CB 1.441 42.313 40.800 0.120 0.000 1.501 46 D HN -0.475 8.122 8.370 0.379 0.000 0.519 47 G N 6.250 115.111 108.800 0.101 0.000 3.773 47 G HA2 -0.658 3.313 3.960 0.018 0.000 0.355 47 G HA3 -0.658 3.342 3.960 0.067 0.000 0.355 47 G C -0.214 174.770 174.900 0.140 0.000 1.323 47 G CA 2.121 47.266 45.100 0.074 0.000 1.103 47 G HN 0.032 8.472 8.290 0.076 -0.104 0.716 48 D N 3.541 124.032 120.400 0.153 0.000 2.323 48 D HA 0.063 4.843 4.640 0.233 0.000 0.218 48 D C -0.400 176.042 176.300 0.237 0.000 0.973 48 D CA 0.507 54.622 54.000 0.191 0.000 0.890 48 D CB 1.115 41.991 40.800 0.127 0.000 1.011 48 D HN -0.322 8.107 8.370 0.120 0.014 0.499 49 N N 0.150 118.973 118.700 0.206 0.000 2.406 49 N HA 0.042 4.911 4.740 0.215 0.000 0.251 49 N C -1.185 174.499 175.510 0.291 0.000 1.069 49 N CA -0.151 53.027 53.050 0.213 0.000 0.947 49 N CB 0.325 38.894 38.487 0.138 0.000 1.111 49 N HN -0.619 7.861 8.380 0.165 0.000 0.497 50 F N 8.774 128.832 119.950 0.180 0.000 2.311 50 F HA 0.214 4.850 4.527 0.181 0.000 0.371 50 F C -2.159 173.740 175.800 0.166 0.000 1.083 50 F CA -1.557 56.556 58.000 0.189 0.000 1.113 50 F CB 1.555 40.687 39.000 0.219 0.000 1.349 50 F HN -0.128 8.412 8.300 0.400 0.000 0.470 51 K N 9.679 129.792 120.400 -0.477 0.000 2.484 51 K HA 0.562 4.913 4.320 -0.315 -0.221 0.226 51 K C -0.663 175.636 176.600 -0.501 0.000 1.031 51 K CA -1.477 54.567 56.287 -0.406 0.000 1.026 51 K CB 0.148 32.577 32.500 -0.118 0.000 1.412 51 K HN 0.029 8.093 8.250 -0.309 0.000 0.492 52 T N 5.142 119.280 114.554 -0.695 0.000 2.868 52 T HA -0.106 4.147 4.350 -0.296 -0.081 0.292 52 T C -1.302 173.285 174.700 -0.189 0.000 1.028 52 T CA 1.109 62.978 62.100 -0.385 0.000 1.059 52 T CB 1.199 69.912 68.868 -0.258 0.000 0.991 52 T HN -0.265 7.468 8.240 -0.845 0.000 0.531 53 K N 2.862 123.208 120.400 -0.089 0.000 2.562 53 K HA 0.368 4.655 4.320 -0.054 0.000 0.267 53 K C -2.655 173.951 176.600 0.010 0.000 0.938 53 K CA -1.023 55.240 56.287 -0.040 0.000 0.840 53 K CB 3.723 36.207 32.500 -0.027 0.000 1.390 53 K HN 1.016 9.094 8.250 -0.049 0.143 0.428 54 T N 4.570 119.139 114.554 0.026 0.000 2.756 54 T HA 0.427 5.043 4.350 0.078 -0.220 0.290 54 T C -0.203 174.533 174.700 0.060 0.000 0.985 54 T CA -1.171 60.965 62.100 0.060 0.000 0.955 54 T CB 0.809 69.716 68.868 0.065 0.000 0.930 54 T HN 0.380 8.629 8.240 0.016 0.000 0.451 55 N N 7.391 126.127 118.700 0.060 0.000 2.421 55 N HA -0.056 4.706 4.740 0.036 0.000 0.201 55 N C -0.756 174.780 175.510 0.044 0.000 1.198 55 N CA 0.626 53.703 53.050 0.044 0.000 0.838 55 N CB 0.371 38.879 38.487 0.035 0.000 1.011 55 N HN -0.009 8.414 8.380 0.071 0.000 0.463 56 S N -2.421 113.320 115.700 0.068 0.000 2.569 56 S HA -0.110 4.543 4.470 0.050 -0.153 0.274 56 S C 1.035 175.661 174.600 0.044 0.000 1.353 56 S CA 1.506 59.751 58.200 0.075 0.000 1.023 56 S CB 0.683 63.973 63.200 0.150 0.000 0.876 56 S HN -0.414 7.850 8.310 0.084 0.096 0.540 57 T N 1.544 116.092 114.554 -0.011 0.000 3.009 57 T HA -0.022 4.315 4.350 -0.022 0.000 0.258 57 T C 1.191 175.890 174.700 -0.000 0.000 1.063 57 T CA 1.412 63.479 62.100 -0.055 0.000 1.139 57 T CB 0.434 69.215 68.868 -0.145 0.000 0.890 57 T HN 0.385 8.597 8.240 -0.046 0.000 0.471 58 F N 2.380 122.339 119.950 0.015 0.000 2.010 58 F HA -0.263 4.269 4.527 0.008 0.000 0.296 58 F C 0.098 175.909 175.800 0.018 0.000 1.146 58 F CA 2.758 60.769 58.000 0.019 0.000 1.181 58 F CB 0.342 39.362 39.000 0.034 0.000 0.965 58 F HN -0.828 7.450 8.300 -0.004 0.020 0.480 59 R N -2.221 118.449 120.500 0.283 0.000 2.549 59 R HA 0.101 4.491 4.340 0.084 0.000 0.291 59 R C -1.931 174.439 176.300 0.118 0.000 1.164 59 R CA -0.284 55.906 56.100 0.148 0.000 0.973 59 R CB 1.085 31.464 30.300 0.133 0.000 1.210 59 R HN -0.249 8.223 8.270 0.337 0.000 0.422 60 N N 4.911 123.648 118.700 0.061 0.000 2.816 60 N HA 0.213 5.082 4.740 0.091 -0.074 0.236 60 N C -1.172 174.373 175.510 0.058 0.000 1.076 60 N CA -0.463 52.626 53.050 0.064 0.000 0.902 60 N CB -0.222 38.291 38.487 0.043 0.000 1.149 60 N HN 0.287 8.683 8.380 0.027 0.000 0.506 61 Y N 3.655 123.962 120.300 0.010 0.000 2.177 61 Y HA -0.246 4.316 4.550 0.020 0.000 0.291 61 Y C -0.022 175.864 175.900 -0.023 0.000 1.117 61 Y CA 1.159 59.258 58.100 -0.002 0.000 1.114 61 Y CB 0.997 39.443 38.460 -0.024 0.000 1.017 61 Y HN 0.217 8.620 8.280 0.205 0.000 0.505 62 D N -4.444 116.052 120.400 0.160 0.000 10.664 62 D HA -0.196 4.426 4.640 -0.031 0.000 0.333 62 D C -1.801 174.434 176.300 -0.108 0.000 3.148 62 D CA 0.609 54.617 54.000 0.013 0.000 2.717 62 D CB 0.007 40.827 40.800 0.034 0.000 1.239 62 D HN -0.418 8.047 8.370 0.158 0.000 0.949 63 L N 1.720 122.833 121.223 -0.184 0.000 3.035 63 L HA 0.208 4.264 4.340 -0.474 0.000 0.232 63 L C -1.574 175.192 176.870 -0.173 0.000 1.341 63 L CA -1.385 53.269 54.840 -0.311 0.000 1.177 63 L CB -0.145 41.724 42.059 -0.316 0.000 1.555 63 L HN 0.330 8.358 8.230 -0.149 0.113 0.473 64 D N 1.025 121.410 120.400 -0.025 0.000 2.398 64 D HA -0.088 4.575 4.640 0.039 0.000 0.250 64 D C -1.284 175.228 176.300 0.354 0.000 1.287 64 D CA 0.777 54.841 54.000 0.107 0.000 0.992 64 D CB -0.415 40.455 40.800 0.117 0.000 1.071 64 D HN -0.666 7.882 8.370 -0.023 -0.191 0.514 65 F N 3.651 123.603 119.950 0.003 0.000 2.679 65 F HA 0.264 4.842 4.527 0.086 0.000 0.341 65 F C -1.696 174.192 175.800 0.146 0.000 1.095 65 F CA -2.011 56.035 58.000 0.076 0.000 1.004 65 F CB 4.801 43.854 39.000 0.089 0.000 1.388 65 F HN -0.556 7.902 8.300 0.262 0.000 0.505 66 T N 0.852 115.524 114.554 0.196 0.000 2.982 66 T HA 0.258 4.881 4.350 0.250 -0.122 0.321 66 T C -1.275 173.477 174.700 0.086 0.000 1.229 66 T CA -0.273 61.925 62.100 0.163 0.000 1.044 66 T CB 2.950 71.875 68.868 0.096 0.000 1.184 66 T HN 0.025 8.244 8.240 -0.034 0.000 0.477 67 V N 3.896 123.887 119.914 0.128 0.000 2.924 67 V HA -0.357 3.730 4.120 -0.055 0.000 0.305 67 V C 0.521 176.628 176.094 0.021 0.000 1.073 67 V CA 1.500 63.822 62.300 0.037 0.000 1.098 67 V CB 0.601 32.495 31.823 0.118 0.000 1.000 67 V HN 0.758 9.029 8.190 0.211 0.046 0.484 68 G N 6.603 115.387 108.800 -0.026 0.000 2.379 68 G HA2 -0.334 3.645 3.960 -0.030 0.000 0.297 68 G HA3 -0.334 3.635 3.960 0.014 0.000 0.297 68 G C -0.389 174.500 174.900 -0.019 0.000 1.004 68 G CA 1.677 46.768 45.100 -0.014 0.000 0.921 68 G HN 0.453 8.574 8.290 -0.075 0.124 0.511 69 V N -1.110 118.776 119.914 -0.047 0.000 3.590 69 V HA -0.019 4.082 4.120 -0.031 0.000 0.265 69 V C -0.136 175.921 176.094 -0.061 0.000 1.239 69 V CA -0.903 61.366 62.300 -0.052 0.000 1.117 69 V CB 0.636 32.410 31.823 -0.080 0.000 0.818 69 V HN -0.733 7.404 8.190 -0.077 0.007 0.451 70 E N -0.320 119.847 120.200 -0.056 0.000 2.414 70 E HA -0.341 4.005 4.350 -0.007 0.000 0.173 70 E C -1.506 175.077 176.600 -0.028 0.000 1.551 70 E CA 0.578 56.961 56.400 -0.029 0.000 0.661 70 E CB -1.149 28.535 29.700 -0.027 0.000 1.108 70 E HN 0.108 8.391 8.360 -0.064 0.038 0.365 71 F N 4.125 123.960 119.950 -0.192 0.000 2.624 71 F HA -0.156 4.250 4.527 -0.203 0.000 0.352 71 F C -0.601 175.189 175.800 -0.018 0.000 1.275 71 F CA -0.295 57.602 58.000 -0.170 0.000 1.220 71 F CB -0.746 38.099 39.000 -0.257 0.000 1.674 71 F HN -0.151 8.120 8.300 0.050 0.059 0.683 72 D N 7.059 127.371 120.400 -0.147 0.000 2.449 72 D HA -0.278 4.359 4.640 -0.005 0.000 0.278 72 D C -0.310 175.940 176.300 -0.083 0.000 1.417 72 D CA 1.161 55.108 54.000 -0.088 0.000 1.192 72 D CB -0.548 40.188 40.800 -0.106 0.000 1.129 72 D HN 0.180 8.380 8.370 -0.186 0.058 0.539 73 E N 1.427 121.657 120.200 0.051 0.000 4.365 73 E HA -0.655 3.959 4.350 0.185 -0.153 0.209 73 E C -1.447 175.243 176.600 0.150 0.000 1.515 73 E CA 1.548 58.020 56.400 0.120 0.000 2.510 73 E CB -0.732 29.014 29.700 0.078 0.000 2.124 73 E HN 0.030 8.385 8.360 0.103 0.067 0.439 74 H N 0.363 119.459 119.070 0.044 0.000 3.810 74 H HA -0.218 4.454 4.556 0.039 -0.092 0.389 74 H C -1.541 173.860 175.328 0.121 0.000 1.139 74 H CA 0.720 56.796 56.048 0.047 0.000 1.286 74 H CB -1.200 28.542 29.762 -0.033 0.000 1.398 74 H HN -0.037 8.459 8.280 0.101 -0.155 0.406 75 T N 3.354 117.828 114.554 -0.135 0.000 2.894 75 T HA 0.292 4.657 4.350 0.024 0.000 0.309 75 T C -2.255 172.391 174.700 -0.091 0.000 1.208 75 T CA -0.781 61.292 62.100 -0.045 0.000 1.016 75 T CB 2.338 71.208 68.868 0.004 0.000 1.192 75 T HN -0.154 7.939 8.240 -0.245 0.000 0.491 76 K N 3.876 124.277 120.400 0.002 0.000 2.688 76 K HA 0.157 4.485 4.320 0.014 0.000 0.270 76 K C -0.625 176.045 176.600 0.115 0.000 1.013 76 K CA 0.556 56.860 56.287 0.029 0.000 0.924 76 K CB 1.025 33.520 32.500 -0.009 0.000 1.378 76 K HN 0.420 8.698 8.250 0.047 0.000 0.402 77 G N 1.602 110.464 108.800 0.103 0.000 2.163 77 G HA2 -0.186 3.849 3.960 0.124 0.000 0.213 77 G HA3 -0.186 3.873 3.960 0.165 0.000 0.213 77 G C -0.700 174.288 174.900 0.147 0.000 0.991 77 G CA -0.051 45.132 45.100 0.138 0.000 0.653 77 G HN 0.553 8.885 8.290 0.070 0.000 0.518 78 L N -2.520 118.757 121.223 0.089 0.000 3.188 78 L HA 0.157 4.502 4.340 0.008 0.000 0.353 78 L C -2.154 174.681 176.870 -0.058 0.000 1.308 78 L CA 0.569 55.422 54.840 0.022 0.000 0.822 78 L CB 0.850 42.940 42.059 0.052 0.000 1.228 78 L HN -0.246 7.961 8.230 0.068 0.063 0.583 79 D N -1.601 118.773 120.400 -0.043 0.000 1.499 79 D HA -0.031 4.546 4.640 -0.105 0.000 0.588 79 D C -0.297 175.982 176.300 -0.034 0.000 0.837 79 D CA 0.651 54.613 54.000 -0.064 0.000 0.556 79 D CB 0.750 41.517 40.800 -0.056 0.000 3.208 79 D HN -0.210 8.158 8.370 -0.003 0.000 0.235 80 G N 1.296 110.084 108.800 -0.020 0.000 2.689 80 G HA2 -0.382 3.561 3.960 -0.028 0.000 0.273 80 G HA3 -0.382 3.575 3.960 -0.005 0.000 0.273 80 G C -1.113 173.773 174.900 -0.023 0.000 1.062 80 G CA 0.506 45.595 45.100 -0.018 0.000 1.279 80 G HN -0.240 8.039 8.290 -0.019 0.000 0.547 81 R N 2.448 122.931 120.500 -0.029 0.000 3.853 81 R HA 0.234 4.564 4.340 -0.015 0.000 0.253 81 R C -2.584 173.707 176.300 -0.015 0.000 1.046 81 R CA -0.799 55.291 56.100 -0.017 0.000 0.856 81 R CB 2.762 33.059 30.300 -0.006 0.000 1.667 81 R HN -0.590 7.656 8.270 -0.039 0.000 0.400 82 N N -0.661 118.045 118.700 0.011 0.000 2.697 82 N HA 0.334 5.097 4.740 0.037 0.000 0.271 82 N C -2.332 173.210 175.510 0.053 0.000 1.149 82 N CA 0.007 53.075 53.050 0.030 0.000 0.939 82 N CB 1.843 40.342 38.487 0.021 0.000 1.534 82 N HN 0.316 8.706 8.380 0.017 0.000 0.556 83 V N 1.657 121.625 119.914 0.090 0.000 2.777 83 V HA 0.072 4.236 4.120 0.074 0.000 0.306 83 V C -1.011 175.170 176.094 0.144 0.000 1.112 83 V CA -1.268 61.093 62.300 0.102 0.000 0.917 83 V CB 3.523 35.411 31.823 0.109 0.000 1.018 83 V HN 0.112 8.369 8.190 0.111 0.000 0.426 84 K N 8.110 128.572 120.400 0.104 0.000 2.419 84 K HA -0.130 4.255 4.320 0.109 0.000 0.282 84 K C -0.922 175.769 176.600 0.152 0.000 1.056 84 K CA 1.321 57.672 56.287 0.107 0.000 1.035 84 K CB -0.105 32.430 32.500 0.059 0.000 0.921 84 K HN 0.436 8.731 8.250 0.075 0.000 0.472 85 T N 7.945 122.644 114.554 0.243 0.000 3.390 85 T HA 0.337 5.028 4.350 0.203 -0.219 0.351 85 T C -0.718 174.123 174.700 0.235 0.000 1.759 85 T CA -0.335 61.947 62.100 0.303 0.000 1.561 85 T CB 0.214 69.402 68.868 0.533 0.000 1.011 85 T HN 0.235 8.508 8.240 0.267 0.127 0.689 86 L N 5.856 127.133 121.223 0.089 0.000 2.456 86 L HA 0.077 4.415 4.340 -0.004 0.000 0.272 86 L C -2.216 174.628 176.870 -0.044 0.000 1.189 86 L CA 0.547 55.391 54.840 0.007 0.000 0.846 86 L CB 1.465 43.511 42.059 -0.021 0.000 1.111 86 L HN -0.444 7.831 8.230 0.074 0.000 0.475 87 V N 2.416 122.281 119.914 -0.081 0.000 2.540 87 V HA 0.719 4.857 4.120 -0.219 -0.149 0.302 87 V C -0.540 175.424 176.094 -0.218 0.000 1.035 87 V CA -2.491 59.721 62.300 -0.148 0.000 0.873 87 V CB 1.653 33.462 31.823 -0.023 0.000 0.992 87 V HN 0.087 8.228 8.190 -0.080 0.000 0.428 88 T N 7.038 121.383 114.554 -0.348 0.000 2.853 88 T HA 0.228 4.429 4.350 -0.250 0.000 0.311 88 T C -2.478 171.882 174.700 -0.565 0.000 1.307 88 T CA -0.454 61.447 62.100 -0.333 0.000 1.019 88 T CB 3.770 72.542 68.868 -0.160 0.000 1.264 88 T HN 0.854 8.845 8.240 -0.415 0.000 0.497 89 W N 2.260 123.524 121.300 -0.060 0.000 2.316 89 W HA 0.227 5.018 4.660 -0.098 -0.189 0.321 89 W C 0.380 176.873 176.519 -0.043 0.000 1.203 89 W CA -0.489 56.816 57.345 -0.066 0.000 1.214 89 W CB 1.327 30.758 29.460 -0.049 0.000 1.169 89 W HN 0.277 8.444 8.180 -0.022 0.000 0.561 90 E N 3.264 123.629 120.200 0.274 0.000 2.166 90 E HA 0.048 4.450 4.350 0.086 0.000 0.192 90 E C 0.270 176.955 176.600 0.141 0.000 0.967 90 E CA 0.355 56.843 56.400 0.147 0.000 0.840 90 E CB 0.686 30.461 29.700 0.126 0.000 0.795 90 E HN 0.630 9.133 8.360 0.412 0.104 0.470 91 G N -2.493 106.422 108.800 0.192 0.000 3.914 91 G HA2 -0.135 3.876 3.960 0.085 0.000 0.187 91 G HA3 -0.135 3.866 3.960 0.068 0.000 0.187 91 G C -1.829 173.117 174.900 0.076 0.000 0.927 91 G CA -0.117 45.044 45.100 0.101 0.000 0.893 91 G HN -0.159 8.315 8.290 0.306 0.000 0.354 92 N N -0.169 118.612 118.700 0.135 0.000 2.732 92 N HA 0.090 4.858 4.740 0.046 0.000 0.230 92 N C -2.471 173.172 175.510 0.222 0.000 1.487 92 N CA -0.337 52.782 53.050 0.115 0.000 0.765 92 N CB 2.070 40.591 38.487 0.057 0.000 1.384 92 N HN -0.216 8.263 8.380 0.166 0.000 0.530 93 T N -1.585 113.234 114.554 0.441 0.000 3.163 93 T HA -0.090 4.464 4.350 0.341 0.000 0.378 93 T C -2.470 172.211 174.700 -0.030 0.000 1.794 93 T CA 0.248 62.551 62.100 0.339 0.000 1.055 93 T CB 2.037 71.045 68.868 0.233 0.000 1.792 93 T HN -0.567 8.069 8.240 0.660 0.000 0.504 94 L N 6.863 127.807 121.223 -0.464 0.000 2.387 94 L HA 0.240 3.836 4.340 -1.478 -0.142 0.267 94 L C -1.602 174.877 176.870 -0.652 0.000 1.197 94 L CA -0.176 54.097 54.840 -0.945 0.000 1.070 94 L CB 0.036 41.444 42.059 -1.086 0.000 1.349 94 L HN 0.264 8.335 8.230 -0.266 0.000 0.422 95 V N 6.319 125.920 119.914 -0.521 0.000 2.583 95 V HA 0.003 3.879 4.120 -0.406 0.000 0.287 95 V C -1.259 174.554 176.094 -0.469 0.000 1.051 95 V CA 0.727 62.787 62.300 -0.399 0.000 1.010 95 V CB 1.045 32.748 31.823 -0.199 0.000 0.988 95 V HN 0.426 8.296 8.190 -0.533 0.000 0.478 96 C N 5.653 124.612 119.300 -0.568 0.000 2.686 96 C HA 0.700 5.050 4.460 -0.342 -0.096 0.318 96 C C -1.491 173.261 174.990 -0.397 0.000 1.160 96 C CA -2.343 56.355 59.018 -0.534 0.000 1.396 96 C CB 4.023 31.227 27.740 -0.892 0.000 1.924 96 C HN -0.097 7.767 8.230 -0.610 0.000 0.471 97 V N 0.801 120.594 119.914 -0.202 0.000 2.357 97 V HA 0.292 4.352 4.120 -0.100 0.000 0.284 97 V C -1.602 174.487 176.094 -0.008 0.000 1.018 97 V CA -2.213 60.032 62.300 -0.092 0.000 0.841 97 V CB 1.079 32.867 31.823 -0.059 0.000 0.991 97 V HN 0.515 8.604 8.190 -0.167 0.000 0.437 98 Q N 6.080 125.897 119.800 0.029 0.000 2.441 98 Q HA 0.223 4.845 4.340 0.123 -0.209 0.234 98 Q C -0.025 176.012 176.000 0.062 0.000 1.078 98 Q CA -0.806 55.050 55.803 0.090 0.000 0.907 98 Q CB 0.329 29.145 28.738 0.130 0.000 1.269 98 Q HN 0.414 8.688 8.270 0.007 0.000 0.502 99 K N 7.401 127.836 120.400 0.059 0.000 2.222 99 K HA 0.174 4.513 4.320 0.032 0.000 0.243 99 K C -0.413 176.215 176.600 0.045 0.000 1.160 99 K CA -2.219 54.093 56.287 0.041 0.000 1.090 99 K CB -0.930 31.588 32.500 0.030 0.000 1.694 99 K HN 0.726 8.911 8.250 0.071 0.108 0.361 100 G N 2.771 111.598 108.800 0.045 0.000 3.197 100 G HA2 0.081 4.069 3.960 0.047 0.000 0.167 100 G HA3 0.081 4.065 3.960 0.041 0.000 0.167 100 G C -0.906 174.010 174.900 0.026 0.000 1.914 100 G CA -0.221 44.904 45.100 0.040 0.000 0.956 100 G HN -0.255 8.012 8.290 0.046 0.051 0.480 101 E N 0.977 121.189 120.200 0.020 0.000 2.804 101 E HA 0.023 4.380 4.350 0.012 0.000 0.340 101 E C -1.483 175.122 176.600 0.008 0.000 1.066 101 E CA 0.337 56.745 56.400 0.013 0.000 0.659 101 E CB 0.519 30.226 29.700 0.011 0.000 1.350 101 E HN 0.104 8.477 8.360 0.021 0.000 0.419 102 K N 3.267 123.671 120.400 0.006 0.000 3.349 102 K HA -0.166 4.155 4.320 0.001 0.000 0.304 102 K C -2.280 174.322 176.600 0.003 0.000 0.735 102 K CA 1.223 57.511 56.287 0.002 0.000 1.296 102 K CB -0.420 32.078 32.500 -0.003 0.000 1.140 102 K HN 0.392 8.647 8.250 0.009 0.000 0.653 103 E N -3.218 116.987 120.200 0.008 0.000 2.445 103 E HA 0.145 4.501 4.350 0.010 0.000 0.273 103 E C -2.089 174.525 176.600 0.023 0.000 0.961 103 E CA -1.398 55.010 56.400 0.013 0.000 0.807 103 E CB 1.750 31.457 29.700 0.011 0.000 1.362 103 E HN -0.335 7.948 8.360 0.011 0.083 0.453 104 N N -0.146 118.571 118.700 0.030 0.000 2.623 104 N HA 0.216 4.978 4.740 0.037 0.000 0.256 104 N C -0.351 175.194 175.510 0.057 0.000 1.045 104 N CA -0.443 52.630 53.050 0.038 0.000 0.863 104 N CB 0.997 39.502 38.487 0.030 0.000 1.182 104 N HN 0.194 8.686 8.380 0.028 -0.095 0.523 105 R N 1.552 122.098 120.500 0.077 0.000 2.334 105 R HA 0.315 4.967 4.340 0.117 -0.241 0.220 105 R C 0.629 177.024 176.300 0.159 0.000 0.917 105 R CA -1.922 54.251 56.100 0.122 0.000 1.073 105 R CB -0.162 30.218 30.300 0.133 0.000 1.056 105 R HN -0.506 7.807 8.270 0.073 0.000 0.506 106 G N 1.042 109.892 108.800 0.083 0.000 2.230 106 G HA2 -0.285 3.807 3.960 -0.041 0.000 0.282 106 G HA3 -0.285 3.667 3.960 -0.012 0.000 0.282 106 G C -1.240 173.667 174.900 0.010 0.000 0.999 106 G CA 0.379 45.486 45.100 0.013 0.000 1.326 106 G HN -0.015 8.211 8.290 0.063 0.102 0.397 107 W N 6.970 128.206 121.300 -0.105 0.000 2.469 107 W HA 0.286 4.839 4.660 -0.178 0.000 0.320 107 W C -2.643 173.720 176.519 -0.259 0.000 1.086 107 W CA -2.178 55.056 57.345 -0.185 0.000 1.211 107 W CB 2.026 31.360 29.460 -0.208 0.000 1.298 107 W HN -0.654 7.559 8.180 0.055 0.000 0.525 108 K N 0.999 120.989 120.400 -0.682 0.000 2.428 108 K HA 0.385 4.005 4.320 -1.167 0.000 0.279 108 K C -1.476 174.601 176.600 -0.871 0.000 1.041 108 K CA -1.376 54.359 56.287 -0.920 0.000 0.887 108 K CB 3.086 35.067 32.500 -0.866 0.000 1.535 108 K HN -0.591 7.512 8.250 -0.244 0.000 0.417 109 Q N -3.831 115.363 119.800 -1.010 0.000 2.683 109 Q HA 0.244 4.104 4.340 -1.095 -0.177 0.302 109 Q C -2.416 173.063 176.000 -0.868 0.000 1.042 109 Q CA -1.194 54.026 55.803 -0.971 0.000 0.773 109 Q CB 3.703 32.138 28.738 -0.504 0.000 1.508 109 Q HN -0.219 7.536 8.270 -0.859 0.000 0.459 110 W N -6.070 115.172 121.300 -0.097 0.000 3.977 110 W HA 0.182 4.805 4.660 -0.061 0.000 0.282 110 W C -1.781 174.706 176.519 -0.053 0.000 1.202 110 W CA -1.399 55.915 57.345 -0.051 0.000 1.382 110 W CB -0.532 28.921 29.460 -0.012 0.000 0.956 110 W HN 0.104 8.063 8.180 -0.369 0.000 0.377 111 V N 3.858 123.831 119.914 0.099 0.000 2.568 111 V HA -0.346 3.808 4.120 -0.153 -0.126 0.270 111 V C 0.149 176.288 176.094 0.076 0.000 0.963 111 V CA 1.282 63.589 62.300 0.013 0.000 1.161 111 V CB -1.546 30.310 31.823 0.054 0.000 0.969 111 V HN 0.258 8.496 8.190 0.079 0.000 0.464 112 E N 8.520 128.745 120.200 0.041 0.000 2.070 112 E HA 0.103 4.504 4.350 0.085 0.000 0.261 112 E C -0.612 175.974 176.600 -0.023 0.000 0.926 112 E CA -1.412 55.017 56.400 0.049 0.000 0.760 112 E CB 0.198 30.018 29.700 0.201 0.000 1.133 112 E HN -0.150 8.177 8.360 -0.055 0.000 0.420 113 G N 5.996 114.815 108.800 0.030 0.000 2.354 113 G HA2 -0.403 3.585 3.960 0.047 0.000 0.278 113 G HA3 -0.403 3.574 3.960 0.029 0.000 0.278 113 G C -1.023 173.906 174.900 0.048 0.000 0.953 113 G CA 0.150 45.272 45.100 0.036 0.000 1.346 113 G HN 0.282 8.601 8.290 0.048 0.000 0.467 114 D N -0.713 119.747 120.400 0.099 0.000 2.803 114 D HA -0.394 4.387 4.640 0.234 0.000 0.233 114 D C -1.364 175.075 176.300 0.231 0.000 1.182 114 D CA 1.338 55.439 54.000 0.167 0.000 0.726 114 D CB -0.917 39.945 40.800 0.102 0.000 0.987 114 D HN 0.282 8.712 8.370 0.100 0.000 0.412 115 K N -8.650 111.926 120.400 0.294 0.000 2.976 115 K HA -0.015 4.731 4.320 0.711 0.000 0.326 115 K C -2.548 173.875 176.600 -0.296 0.000 1.180 115 K CA -0.681 55.739 56.287 0.220 0.000 0.936 115 K CB 1.629 34.207 32.500 0.129 0.000 1.355 115 K HN -0.505 7.890 8.250 0.241 0.000 0.388 116 L N -1.467 119.331 121.223 -0.707 0.000 2.600 116 L HA 0.155 4.096 4.340 -0.665 0.000 0.221 116 L C -1.522 175.196 176.870 -0.255 0.000 1.197 116 L CA -0.435 53.883 54.840 -0.870 0.000 0.838 116 L CB 0.798 41.852 42.059 -1.675 0.000 1.474 116 L HN 0.009 7.914 8.230 -0.542 0.000 0.514 117 Y N -3.811 116.357 120.300 -0.220 0.000 2.643 117 Y HA 0.094 4.851 4.550 0.345 0.000 0.290 117 Y C -0.753 175.055 175.900 -0.153 0.000 1.064 117 Y CA -1.992 56.170 58.100 0.103 0.000 1.205 117 Y CB 0.155 38.851 38.460 0.392 0.000 1.130 117 Y HN 0.047 8.119 8.280 -0.347 0.000 0.593 118 L N 4.131 125.456 121.223 0.169 0.000 2.652 118 L HA 0.041 4.495 4.340 -0.221 -0.246 0.284 118 L C -0.843 176.050 176.870 0.039 0.000 1.204 118 L CA 0.447 55.300 54.840 0.021 0.000 1.105 118 L CB -0.448 41.722 42.059 0.185 0.000 1.393 118 L HN 0.314 8.823 8.230 0.466 0.000 0.452 119 E N 4.410 124.546 120.200 -0.107 0.000 2.070 119 E HA 0.436 4.997 4.350 0.029 -0.194 0.261 119 E C -0.476 176.112 176.600 -0.020 0.000 0.926 119 E CA -1.357 55.044 56.400 0.002 0.000 0.760 119 E CB 0.779 30.616 29.700 0.227 0.000 1.133 119 E HN -0.119 7.987 8.360 -0.404 0.011 0.420 120 L N 3.098 124.321 121.223 0.000 0.000 2.358 120 L HA 0.487 4.868 4.340 0.069 0.000 0.268 120 L C -1.603 175.292 176.870 0.041 0.000 1.032 120 L CA -1.556 53.307 54.840 0.037 0.000 0.805 120 L CB 2.804 44.867 42.059 0.007 0.000 1.253 120 L HN -0.153 8.063 8.230 -0.023 0.000 0.452 121 T N 0.425 115.021 114.554 0.069 0.000 2.883 121 T HA 0.349 4.733 4.350 0.056 0.000 0.296 121 T C -2.108 172.641 174.700 0.083 0.000 1.117 121 T CA -1.173 60.966 62.100 0.065 0.000 1.006 121 T CB 2.165 71.065 68.868 0.054 0.000 1.191 121 T HN -0.024 8.273 8.240 0.095 0.000 0.508 122 C N 0.363 119.704 119.300 0.068 0.000 3.104 122 C HA 0.450 5.010 4.460 0.062 -0.063 0.206 122 C C -0.243 174.765 174.990 0.030 0.000 1.429 122 C CA -1.718 57.337 59.018 0.061 0.000 1.105 122 C CB 1.187 28.977 27.740 0.085 0.000 1.904 122 C HN 0.275 8.537 8.230 0.053 0.000 0.626 123 G N 4.659 113.476 108.800 0.028 0.000 4.165 123 G HA2 -0.332 3.637 3.960 0.015 0.000 0.211 123 G HA3 -0.332 3.634 3.960 0.009 0.000 0.211 123 G C -1.527 173.381 174.900 0.014 0.000 1.469 123 G CA 0.855 45.964 45.100 0.016 0.000 0.964 123 G HN -0.003 8.309 8.290 0.036 0.000 0.613 124 D N 0.485 120.893 120.400 0.013 0.000 3.449 124 D HA 0.057 4.705 4.640 0.014 0.000 0.262 124 D C -1.611 174.697 176.300 0.013 0.000 1.343 124 D CA -0.336 53.670 54.000 0.012 0.000 0.787 124 D CB 0.928 41.731 40.800 0.005 0.000 1.412 124 D HN -0.307 8.014 8.370 0.013 0.057 0.652 125 Q N -0.331 119.482 119.800 0.023 0.000 2.163 125 Q HA 0.123 4.476 4.340 0.021 0.000 0.267 125 Q C -0.638 175.384 176.000 0.037 0.000 0.833 125 Q CA -0.602 55.218 55.803 0.027 0.000 1.033 125 Q CB 1.135 29.890 28.738 0.029 0.000 1.318 125 Q HN 0.196 8.482 8.270 0.028 0.000 0.396 126 V N 1.568 121.499 119.914 0.029 0.000 2.699 126 V HA -0.367 3.902 4.120 0.035 -0.127 0.296 126 V C -0.415 175.689 176.094 0.017 0.000 1.030 126 V CA 0.493 62.809 62.300 0.026 0.000 1.219 126 V CB -0.363 31.471 31.823 0.020 0.000 0.848 126 V HN -0.184 8.020 8.190 0.024 0.000 0.468 127 C N 9.639 128.943 119.300 0.006 0.000 2.373 127 C HA 0.072 4.713 4.460 -0.014 -0.190 0.354 127 C C -1.486 173.491 174.990 -0.023 0.000 1.249 127 C CA -1.594 57.408 59.018 -0.027 0.000 1.784 127 C CB 0.195 27.873 27.740 -0.102 0.000 2.408 127 C HN 0.483 8.606 8.230 0.011 0.114 0.542 128 R N 8.225 128.715 120.500 -0.017 0.000 2.246 128 R HA 0.220 4.554 4.340 -0.010 0.000 0.332 128 R C -1.605 174.694 176.300 -0.001 0.000 0.974 128 R CA -0.850 55.242 56.100 -0.015 0.000 0.837 128 R CB 0.822 31.105 30.300 -0.027 0.000 1.145 128 R HN 0.361 8.623 8.270 -0.012 0.000 0.467 129 Q N 5.273 125.098 119.800 0.041 0.000 2.241 129 Q HA 0.172 4.487 4.340 -0.041 0.000 0.262 129 Q C -1.344 174.740 176.000 0.140 0.000 1.014 129 Q CA -1.070 54.743 55.803 0.018 0.000 0.885 129 Q CB 3.685 32.410 28.738 -0.021 0.000 1.311 129 Q HN -0.304 8.011 8.270 0.074 0.000 0.461 130 V N -2.443 117.412 119.914 -0.099 0.000 3.001 130 V HA 0.291 4.671 4.120 0.434 0.000 0.314 130 V C -1.377 174.391 176.094 -0.544 0.000 1.099 130 V CA -2.169 60.150 62.300 0.032 0.000 0.989 130 V CB 2.691 34.557 31.823 0.071 0.000 1.040 130 V HN -0.290 7.727 8.190 -0.288 0.000 0.434 131 F N 2.149 122.119 119.950 0.032 0.000 2.675 131 F HA 0.183 4.775 4.527 0.108 0.000 0.324 131 F C -1.632 174.223 175.800 0.091 0.000 1.106 131 F CA -1.486 56.550 58.000 0.059 0.000 0.970 131 F CB 4.196 43.188 39.000 -0.012 0.000 1.385 131 F HN 0.250 8.602 8.300 0.087 0.000 0.489 132 K N 0.932 121.614 120.400 0.470 0.000 2.739 132 K HA 0.306 4.789 4.320 0.271 0.000 0.288 132 K C 0.287 177.107 176.600 0.366 0.000 1.142 132 K CA -0.950 55.527 56.287 0.317 0.000 1.060 132 K CB 0.046 32.652 32.500 0.176 0.000 1.338 132 K HN -0.147 8.530 8.250 0.712 0.000 0.514 133 K N 4.595 125.239 120.400 0.408 0.000 2.148 133 K HA -0.512 3.448 4.320 -0.601 0.000 0.213 133 K C -0.728 175.720 176.600 -0.253 0.000 1.050 133 K CA 3.566 59.744 56.287 -0.182 0.000 0.932 133 K CB 0.321 32.485 32.500 -0.560 0.000 0.717 133 K HN 0.475 9.035 8.250 0.516 0.000 0.462 134 K N 0.000 120.348 120.400 -0.087 0.000 2.780 134 K HA 0.000 4.290 4.320 -0.051 0.000 0.191 134 K CA 0.000 56.240 56.287 -0.078 0.000 0.838 134 K CB 0.000 32.406 32.500 -0.156 0.000 1.064 134 K HN 0.000 8.219 8.250 -0.017 0.020 0.543