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 1dis_1_A DATA FIRST_RESID 1 DATA SEQUENCE TAFLWAQDRD GLIGKDGHLP WHLPDDLHYF RAQTVGKIMV VGRRTYESFP DATA SEQUENCE KRPLPERTNV VLTHQEDYQA QGAVVVHDVA AVFAYAKQHP DQELVIAGGA DATA SEQUENCE QIFTAFKDDV DTLLVTRLAG SFEGDTKMIP LNWDDFTKVS SRTVEDTNPA DATA SEQUENCE LTHTYEVWQK KA 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 T HA 0.000 4.420 4.350 0.117 0.000 0.228 1 T C 0.000 174.787 174.700 0.146 0.000 1.109 1 T CA 0.000 62.189 62.100 0.148 0.000 1.349 1 T CB 0.000 68.999 68.868 0.219 0.000 0.612 2 A N 4.546 127.463 122.820 0.162 0.000 2.340 2 A HA 0.838 5.464 4.320 0.198 -0.187 0.331 2 A C -2.335 175.491 177.584 0.404 0.000 1.140 2 A CA -2.540 49.630 52.037 0.222 0.000 0.801 2 A CB 3.197 22.307 19.000 0.183 0.000 1.234 2 A HN 0.885 9.112 8.150 0.129 0.000 0.469 3 F N 0.417 120.513 119.950 0.243 0.000 2.411 3 F HA 0.592 5.533 4.527 0.388 -0.181 0.355 3 F C -1.038 175.051 175.800 0.482 0.000 1.117 3 F CA -3.158 55.059 58.000 0.363 0.000 1.139 3 F CB 1.059 40.183 39.000 0.206 0.000 1.120 3 F HN 0.364 8.907 8.300 0.405 0.000 0.493 4 L N 5.566 127.180 121.223 0.650 0.000 2.257 4 L HA 0.336 5.113 4.340 0.500 -0.137 0.290 4 L C -1.723 175.641 176.870 0.823 0.000 1.044 4 L CA -0.915 54.281 54.840 0.593 0.000 0.810 4 L CB 1.517 43.811 42.059 0.392 0.000 1.193 4 L HN 0.694 9.186 8.230 0.630 0.116 0.425 5 W N 3.927 125.448 121.300 0.368 0.000 3.025 5 W HA 0.519 5.429 4.660 0.416 0.000 0.343 5 W C -3.304 173.395 176.519 0.301 0.000 1.246 5 W CA -0.999 56.544 57.345 0.331 0.000 1.178 5 W CB 2.592 32.141 29.460 0.149 0.000 1.463 5 W HN 0.542 9.022 8.180 0.500 0.000 0.578 6 A N 0.485 123.558 122.820 0.422 0.000 2.398 6 A HA 0.669 5.156 4.320 -0.042 -0.192 0.301 6 A C -1.937 175.930 177.584 0.472 0.000 1.041 6 A CA -1.490 50.691 52.037 0.241 0.000 0.711 6 A CB 2.855 22.033 19.000 0.297 0.000 1.240 6 A HN 0.005 8.550 8.150 0.659 0.000 0.420 7 Q N 1.428 121.350 119.800 0.202 0.000 2.399 7 Q HA 1.041 5.948 4.340 0.607 -0.203 0.276 7 Q C -0.731 175.222 176.000 -0.079 0.000 1.098 7 Q CA -3.115 52.875 55.803 0.311 0.000 0.827 7 Q CB 4.075 33.068 28.738 0.425 0.000 1.386 7 Q HN 0.807 9.046 8.270 -0.050 0.000 0.443 8 D N -0.002 120.442 120.400 0.073 0.000 2.398 8 D HA 0.110 4.683 4.640 -0.112 0.000 0.247 8 D C 1.882 178.222 176.300 0.066 0.000 1.227 8 D CA -1.056 52.978 54.000 0.056 0.000 0.980 8 D CB 1.622 42.626 40.800 0.340 0.000 1.106 8 D HN 0.153 8.730 8.370 0.346 0.000 0.493 9 R N -0.728 119.797 120.500 0.041 0.000 2.134 9 R HA -0.402 3.931 4.340 -0.010 0.000 0.248 9 R C 1.307 177.630 176.300 0.038 0.000 1.143 9 R CA 3.000 59.110 56.100 0.017 0.000 0.957 9 R CB -0.639 29.659 30.300 -0.003 0.000 0.867 9 R HN 0.119 8.421 8.270 0.054 0.000 0.441 10 D N -2.609 117.835 120.400 0.073 0.000 2.349 10 D HA 0.040 4.712 4.640 0.053 0.000 0.224 10 D C -0.113 176.253 176.300 0.109 0.000 1.029 10 D CA 0.597 54.643 54.000 0.077 0.000 0.879 10 D CB 0.170 41.017 40.800 0.078 0.000 0.906 10 D HN -0.517 8.078 8.370 0.095 -0.168 0.528 11 G N -1.466 107.422 108.800 0.147 0.000 2.147 11 G HA2 -0.477 3.824 3.960 0.264 0.000 0.244 11 G HA3 -0.477 3.592 3.960 0.182 0.000 0.244 11 G C -1.506 173.524 174.900 0.217 0.000 1.005 11 G CA 0.298 45.520 45.100 0.204 0.000 0.713 11 G HN 0.003 8.186 8.290 0.138 0.190 0.515 12 L N -0.059 121.310 121.223 0.243 0.000 2.380 12 L HA 0.126 4.683 4.340 0.179 -0.110 0.273 12 L C -0.385 176.704 176.870 0.365 0.000 1.138 12 L CA 0.397 55.391 54.840 0.256 0.000 0.832 12 L CB 1.098 43.318 42.059 0.268 0.000 1.124 12 L HN -0.618 8.015 8.230 0.230 -0.265 0.454 13 I N -2.497 118.214 120.570 0.235 0.000 4.124 13 I HA 0.706 5.134 4.170 0.429 0.000 0.311 13 I C -0.585 175.488 176.117 -0.073 0.000 1.259 13 I CA -0.721 60.710 61.300 0.218 0.000 1.315 13 I CB 2.730 40.884 38.000 0.256 0.000 1.223 13 I HN 0.656 8.838 8.210 0.147 0.116 0.441 14 G N -2.044 106.694 108.800 -0.104 0.000 2.704 14 G HA2 0.424 4.287 3.960 -0.343 0.000 0.293 14 G HA3 0.424 4.275 3.960 -0.182 0.000 0.293 14 G C -3.541 171.230 174.900 -0.216 0.000 1.421 14 G CA -0.161 44.806 45.100 -0.221 0.000 0.870 14 G HN -0.572 7.708 8.290 -0.017 0.000 0.492 15 K N 0.556 120.747 120.400 -0.347 0.000 2.513 15 K HA 0.377 4.558 4.320 -0.233 0.000 0.251 15 K C -0.929 175.289 176.600 -0.636 0.000 0.939 15 K CA -1.847 54.211 56.287 -0.382 0.000 0.793 15 K CB 3.005 35.301 32.500 -0.340 0.000 1.241 15 K HN 0.780 8.772 8.250 -0.431 0.000 0.431 16 D N 7.162 127.330 120.400 -0.386 0.000 2.811 16 D HA -0.346 4.200 4.640 -0.158 0.000 0.231 16 D C 0.135 176.303 176.300 -0.219 0.000 1.157 16 D CA 1.620 55.449 54.000 -0.286 0.000 0.716 16 D CB -1.528 39.168 40.800 -0.172 0.000 1.077 16 D HN 0.555 9.164 8.370 -0.248 -0.389 0.428 17 G N -4.017 104.653 108.800 -0.217 0.000 2.155 17 G HA2 -0.488 3.384 3.960 -0.147 0.000 0.257 17 G HA3 -0.488 3.425 3.960 -0.079 0.000 0.257 17 G C -1.418 173.414 174.900 -0.114 0.000 0.983 17 G CA 0.734 45.747 45.100 -0.144 0.000 0.676 17 G HN 0.593 8.699 8.290 -0.245 0.037 0.528 18 H N -4.696 114.283 119.070 -0.153 0.000 2.906 18 H HA 0.425 4.866 4.556 -0.192 0.000 0.337 18 H C -0.896 174.276 175.328 -0.260 0.000 1.257 18 H CA -2.987 52.949 56.048 -0.186 0.000 1.192 18 H CB 1.967 31.637 29.762 -0.153 0.000 1.912 18 H HN -0.166 7.566 8.280 -0.605 0.186 0.573 19 L N 0.383 121.485 121.223 -0.201 0.000 2.490 19 L HA 0.043 4.011 4.340 -0.621 0.000 0.274 19 L C -0.266 176.283 176.870 -0.536 0.000 1.201 19 L CA -0.375 54.155 54.840 -0.516 0.000 0.869 19 L CB -0.120 41.567 42.059 -0.619 0.000 1.123 19 L HN 0.512 8.701 8.230 -0.068 0.000 0.484 20 P HA 0.006 4.303 4.420 -0.205 0.000 0.230 20 P C -1.740 175.355 177.300 -0.341 0.000 1.158 20 P CA 0.640 63.478 63.100 -0.437 0.000 0.769 20 P CB 0.567 32.101 31.700 -0.275 0.000 0.807 21 W N -5.634 115.485 121.300 -0.302 0.000 3.032 21 W HA 0.287 4.767 4.660 -0.299 0.000 0.341 21 W C -2.196 174.260 176.519 -0.106 0.000 1.202 21 W CA -3.109 53.988 57.345 -0.413 0.000 1.132 21 W CB 1.095 29.987 29.460 -0.946 0.000 1.465 21 W HN -1.030 6.315 8.180 -1.262 0.078 0.576 22 H N 1.583 120.706 119.070 0.088 0.000 2.708 22 H HA 0.278 4.854 4.556 0.034 0.000 0.320 22 H C -1.857 173.549 175.328 0.131 0.000 0.991 22 H CA -0.492 55.602 56.048 0.075 0.000 1.243 22 H CB 0.797 30.569 29.762 0.017 0.000 1.446 22 H HN 0.158 8.604 8.280 0.278 0.000 0.502 23 L N 8.220 129.410 121.223 -0.056 0.000 2.417 23 L HA 0.572 4.811 4.340 -0.168 0.000 0.259 23 L C -1.869 174.813 176.870 -0.313 0.000 1.023 23 L CA -3.764 50.978 54.840 -0.163 0.000 0.901 23 L CB 1.920 43.870 42.059 -0.182 0.000 1.227 23 L HN 0.076 8.309 8.230 0.004 0.000 0.454 24 P HA -0.233 3.865 4.420 -0.537 0.000 0.216 24 P C 0.949 177.984 177.300 -0.442 0.000 1.150 24 P CA 2.469 65.284 63.100 -0.476 0.000 0.837 24 P CB 0.093 31.570 31.700 -0.372 0.000 0.786 25 D N -4.813 115.514 120.400 -0.122 0.000 2.123 25 D HA -0.379 4.428 4.640 0.279 0.000 0.196 25 D C 1.851 178.279 176.300 0.214 0.000 0.992 25 D CA 3.709 57.794 54.000 0.142 0.000 0.833 25 D CB -0.200 40.768 40.800 0.279 0.000 0.954 25 D HN 0.275 8.585 8.370 -0.099 0.000 0.455 26 D N -1.704 118.718 120.400 0.037 0.000 2.144 26 D HA -0.216 4.654 4.640 0.384 0.000 0.199 26 D C 2.003 178.439 176.300 0.227 0.000 0.984 26 D CA 2.553 56.637 54.000 0.140 0.000 0.834 26 D CB 0.004 40.717 40.800 -0.146 0.000 0.955 26 D HN -0.362 7.920 8.370 -0.147 0.000 0.465 27 L N -1.891 119.371 121.223 0.066 0.000 2.270 27 L HA -0.210 4.255 4.340 0.209 0.000 0.210 27 L C 2.229 179.200 176.870 0.169 0.000 1.104 27 L CA 2.517 57.413 54.840 0.093 0.000 0.804 27 L CB -0.270 41.758 42.059 -0.052 0.000 0.937 27 L HN -0.711 7.477 8.230 -0.070 0.000 0.450 28 H N -0.297 118.875 119.070 0.169 0.000 2.387 28 H HA -0.275 4.352 4.556 0.117 0.000 0.299 28 H C 2.535 177.976 175.328 0.189 0.000 1.090 28 H CA 2.944 59.085 56.048 0.154 0.000 1.332 28 H CB -0.366 29.473 29.762 0.128 0.000 1.386 28 H HN -0.135 8.108 8.280 -0.063 0.000 0.516 29 Y N 0.505 120.921 120.300 0.193 0.000 2.373 29 Y HA -0.365 4.191 4.550 0.010 0.000 0.293 29 Y C 1.355 177.327 175.900 0.121 0.000 1.129 29 Y CA 2.387 60.528 58.100 0.067 0.000 1.226 29 Y CB -0.046 38.369 38.460 -0.075 0.000 1.000 29 Y HN -0.559 7.912 8.280 0.453 0.081 0.549 30 F N 0.562 120.617 119.950 0.176 0.000 2.095 30 F HA -0.524 4.043 4.527 0.068 0.000 0.298 30 F C 1.496 177.289 175.800 -0.012 0.000 1.104 30 F CA 3.840 61.886 58.000 0.076 0.000 1.232 30 F CB 0.055 39.118 39.000 0.106 0.000 0.987 30 F HN -0.260 8.151 8.300 0.492 0.184 0.475 31 R N -1.439 119.120 120.500 0.097 0.000 2.136 31 R HA -0.528 3.761 4.340 -0.084 0.000 0.242 31 R C 0.613 176.843 176.300 -0.116 0.000 1.131 31 R CA 3.164 59.248 56.100 -0.026 0.000 0.937 31 R CB 0.138 30.480 30.300 0.071 0.000 0.863 31 R HN -0.426 8.004 8.270 0.267 0.000 0.435 32 A N -6.233 116.529 122.820 -0.097 0.000 2.169 32 A HA 0.195 4.449 4.320 -0.110 0.000 0.210 32 A C 2.023 179.480 177.584 -0.211 0.000 1.168 32 A CA 0.843 52.804 52.037 -0.127 0.000 0.813 32 A CB 0.215 19.170 19.000 -0.074 0.000 0.861 32 A HN -0.696 7.436 8.150 -0.030 0.000 0.481 33 Q N -3.433 116.164 119.800 -0.339 0.000 2.291 33 Q HA -0.214 3.931 4.340 -0.325 0.000 0.206 33 Q C 1.246 177.094 176.000 -0.253 0.000 0.976 33 Q CA 2.058 57.644 55.803 -0.362 0.000 0.875 33 Q CB 0.410 28.834 28.738 -0.524 0.000 0.927 33 Q HN -0.210 7.860 8.270 -0.334 0.000 0.450 34 T N -5.207 109.182 114.554 -0.276 0.000 3.228 34 T HA 0.055 4.290 4.350 -0.192 0.000 0.278 34 T C -1.080 173.503 174.700 -0.194 0.000 1.014 34 T CA -1.944 60.005 62.100 -0.253 0.000 0.904 34 T CB 0.172 68.820 68.868 -0.366 0.000 1.110 34 T HN -0.621 7.309 8.240 -0.292 0.135 0.541 35 V N -0.956 118.867 119.914 -0.152 0.000 2.446 35 V HA -0.247 3.806 4.120 -0.111 0.000 0.276 35 V C 0.425 176.466 176.094 -0.088 0.000 1.030 35 V CA -0.434 61.801 62.300 -0.107 0.000 1.033 35 V CB -2.037 29.738 31.823 -0.079 0.000 0.993 35 V HN -0.975 6.994 8.190 -0.159 0.125 0.477 36 G N 6.959 115.712 108.800 -0.078 0.000 2.194 36 G HA2 -0.411 3.518 3.960 -0.052 0.000 0.236 36 G HA3 -0.411 3.518 3.960 -0.052 0.000 0.236 36 G C -1.049 173.814 174.900 -0.061 0.000 0.987 36 G CA 0.241 45.304 45.100 -0.061 0.000 0.635 36 G HN 0.162 8.309 8.290 -0.083 0.093 0.520 37 K N -0.641 119.712 120.400 -0.078 0.000 2.393 37 K HA 0.284 4.576 4.320 -0.046 0.000 0.241 37 K C -1.687 174.871 176.600 -0.069 0.000 1.055 37 K CA -1.657 54.590 56.287 -0.066 0.000 0.951 37 K CB 2.413 34.869 32.500 -0.074 0.000 1.285 37 K HN -0.940 7.250 8.250 -0.099 0.000 0.500 38 I N -0.287 120.251 120.570 -0.052 0.000 2.297 38 I HA 0.108 4.363 4.170 -0.054 -0.118 0.291 38 I C -1.269 174.795 176.117 -0.088 0.000 1.033 38 I CA -0.129 61.142 61.300 -0.049 0.000 1.253 38 I CB 0.456 38.467 38.000 0.018 0.000 1.396 38 I HN 0.430 8.616 8.210 -0.041 0.000 0.476 39 M N 9.132 128.669 119.600 -0.104 0.000 2.157 39 M HA 0.593 5.162 4.480 -0.113 -0.157 0.354 39 M C -2.099 174.139 176.300 -0.103 0.000 1.170 39 M CA -0.815 54.420 55.300 -0.110 0.000 1.060 39 M CB 2.395 34.916 32.600 -0.133 0.000 1.615 39 M HN 0.788 9.018 8.290 -0.099 0.000 0.460 40 V N 7.376 127.214 119.914 -0.127 0.000 2.513 40 V HA 0.786 5.012 4.120 -0.145 -0.193 0.299 40 V C -1.368 174.669 176.094 -0.096 0.000 1.035 40 V CA -1.612 60.591 62.300 -0.163 0.000 0.889 40 V CB 1.560 33.189 31.823 -0.324 0.000 0.988 40 V HN 0.934 9.041 8.190 -0.138 0.000 0.440 41 V N 0.455 120.330 119.914 -0.066 0.000 2.971 41 V HA 0.901 5.130 4.120 -0.106 -0.173 0.309 41 V C -0.734 175.295 176.094 -0.108 0.000 1.130 41 V CA -3.039 59.237 62.300 -0.039 0.000 0.964 41 V CB 3.522 35.444 31.823 0.165 0.000 1.029 41 V HN 0.771 8.911 8.190 -0.084 0.000 0.427 42 G N 1.577 110.281 108.800 -0.159 0.000 2.441 42 G HA2 0.070 4.037 3.960 -0.171 0.000 0.243 42 G HA3 0.070 3.920 3.960 -0.184 0.000 0.243 42 G C -0.101 174.707 174.900 -0.153 0.000 1.281 42 G CA -0.338 44.660 45.100 -0.169 0.000 0.854 42 G HN 0.634 8.698 8.290 -0.198 0.107 0.560 43 R N 6.060 126.442 120.500 -0.196 0.000 2.140 43 R HA -0.477 3.754 4.340 -0.182 0.000 0.250 43 R C 1.985 178.215 176.300 -0.117 0.000 1.150 43 R CA 3.521 59.490 56.100 -0.219 0.000 0.966 43 R CB -0.147 29.903 30.300 -0.417 0.000 0.869 43 R HN 0.106 8.242 8.270 -0.223 0.000 0.445 44 R N -2.163 118.257 120.500 -0.134 0.000 2.062 44 R HA -0.177 4.272 4.340 -0.087 -0.161 0.231 44 R C 2.262 178.449 176.300 -0.188 0.000 1.136 44 R CA 3.943 59.969 56.100 -0.124 0.000 0.948 44 R CB -0.905 29.324 30.300 -0.119 0.000 0.845 44 R HN 0.316 8.480 8.270 -0.149 0.016 0.430 45 T N 1.281 115.684 114.554 -0.251 0.000 2.737 45 T HA -0.337 3.746 4.350 -0.445 0.000 0.269 45 T C 1.699 175.957 174.700 -0.736 0.000 1.040 45 T CA 4.466 66.299 62.100 -0.444 0.000 1.142 45 T CB -0.471 68.181 68.868 -0.360 0.000 0.861 45 T HN -0.453 7.661 8.240 -0.209 0.000 0.456 46 Y N 1.647 121.660 120.300 -0.479 0.000 2.097 46 Y HA -0.481 3.841 4.550 -0.381 0.000 0.282 46 Y C 2.166 177.968 175.900 -0.164 0.000 1.152 46 Y CA 3.260 61.191 58.100 -0.280 0.000 1.136 46 Y CB -0.124 38.334 38.460 -0.003 0.000 0.975 46 Y HN 0.049 8.270 8.280 -0.098 0.000 0.498 47 E N -2.406 117.736 120.200 -0.097 0.000 2.110 47 E HA -0.453 3.845 4.350 -0.087 0.000 0.193 47 E C 1.574 178.082 176.600 -0.154 0.000 0.988 47 E CA 2.796 59.144 56.400 -0.087 0.000 0.804 47 E CB -0.077 29.637 29.700 0.023 0.000 0.745 47 E HN -0.440 7.926 8.360 0.010 0.000 0.458 48 S N -1.987 113.578 115.700 -0.226 0.000 2.607 48 S HA -0.147 4.259 4.470 -0.106 0.000 0.224 48 S C 0.519 175.033 174.600 -0.144 0.000 0.969 48 S CA 0.743 58.831 58.200 -0.186 0.000 0.927 48 S CB 0.102 63.190 63.200 -0.188 0.000 0.772 48 S HN -0.593 7.516 8.310 -0.289 0.028 0.533 49 F N 3.360 123.240 119.950 -0.117 0.000 2.506 49 F HA 0.096 4.581 4.527 -0.071 0.000 0.371 49 F C -0.923 174.811 175.800 -0.111 0.000 1.078 49 F CA -2.147 55.789 58.000 -0.108 0.000 1.195 49 F CB -1.070 37.859 39.000 -0.117 0.000 1.099 49 F HN -0.794 7.126 8.300 -0.366 0.160 0.548 50 P HA -0.262 4.165 4.420 0.011 0.000 0.216 50 P C -0.326 176.982 177.300 0.013 0.000 1.157 50 P CA 1.633 64.754 63.100 0.036 0.000 0.880 50 P CB 0.454 32.175 31.700 0.034 0.000 0.791 51 K N -1.534 118.876 120.400 0.016 0.000 2.172 51 K HA 0.034 4.347 4.320 -0.011 0.000 0.276 51 K C -1.417 175.162 176.600 -0.036 0.000 1.013 51 K CA -0.935 55.347 56.287 -0.008 0.000 0.913 51 K CB 1.126 33.623 32.500 -0.005 0.000 1.055 51 K HN -0.266 8.005 8.250 0.034 0.000 0.461 52 R N 2.619 123.083 120.500 -0.060 0.000 2.500 52 R HA 0.348 4.522 4.340 -0.277 0.000 0.299 52 R C -1.961 174.354 176.300 0.026 0.000 1.038 52 R CA -2.150 53.862 56.100 -0.147 0.000 0.903 52 R CB 1.173 31.334 30.300 -0.231 0.000 1.177 52 R HN 0.153 8.403 8.270 -0.033 0.000 0.455 53 P HA 0.088 4.641 4.420 0.223 0.000 0.272 53 P C -1.488 175.836 177.300 0.040 0.000 1.223 53 P CA -0.512 62.693 63.100 0.176 0.000 0.784 53 P CB 1.212 33.055 31.700 0.238 0.000 0.923 54 L N -3.393 117.822 121.223 -0.014 0.000 2.455 54 L HA 0.311 4.620 4.340 -0.051 0.000 0.272 54 L C -0.964 175.877 176.870 -0.048 0.000 1.174 54 L CA -2.144 52.651 54.840 -0.074 0.000 0.869 54 L CB -1.033 40.908 42.059 -0.197 0.000 1.130 54 L HN 0.069 8.309 8.230 0.017 0.000 0.474 55 P HA 0.190 4.601 4.420 -0.015 0.000 0.282 55 P C -0.014 177.260 177.300 -0.044 0.000 1.287 55 P CA -0.742 62.342 63.100 -0.027 0.000 0.792 55 P CB 1.041 32.731 31.700 -0.016 0.000 1.163 56 E N -7.285 112.894 120.200 -0.035 0.000 3.916 56 E HA -0.420 3.911 4.350 -0.032 0.000 0.331 56 E C -1.070 175.496 176.600 -0.056 0.000 0.729 56 E CA 1.575 57.951 56.400 -0.041 0.000 1.222 56 E CB -1.057 28.618 29.700 -0.041 0.000 1.633 56 E HN 0.636 8.981 8.360 -0.024 0.000 0.437 57 R N -3.628 116.833 120.500 -0.065 0.000 2.888 57 R HA 0.377 4.671 4.340 -0.077 0.000 0.264 57 R C -0.999 175.260 176.300 -0.068 0.000 1.045 57 R CA -1.901 54.151 56.100 -0.080 0.000 0.962 57 R CB 2.376 32.605 30.300 -0.119 0.000 1.210 57 R HN -0.724 7.438 8.270 -0.055 0.075 0.479 58 T N 2.809 117.317 114.554 -0.077 0.000 2.761 58 T HA 0.074 4.375 4.350 -0.082 0.000 0.296 58 T C -0.826 173.816 174.700 -0.096 0.000 0.934 58 T CA 0.807 62.854 62.100 -0.088 0.000 1.091 58 T CB 0.616 69.436 68.868 -0.079 0.000 0.896 58 T HN 0.224 8.416 8.240 -0.081 0.000 0.515 59 N N 7.505 126.155 118.700 -0.084 0.000 2.422 59 N HA 0.330 5.185 4.740 -0.045 -0.141 0.266 59 N C -1.719 173.681 175.510 -0.183 0.000 1.007 59 N CA 0.209 53.220 53.050 -0.065 0.000 0.941 59 N CB 1.799 40.332 38.487 0.077 0.000 1.115 59 N HN 0.537 8.868 8.380 -0.082 0.000 0.492 60 V N 5.707 125.502 119.914 -0.197 0.000 2.495 60 V HA 0.676 4.804 4.120 -0.332 -0.207 0.298 60 V C -1.579 174.370 176.094 -0.241 0.000 1.031 60 V CA -1.673 60.465 62.300 -0.270 0.000 0.871 60 V CB 1.857 33.519 31.823 -0.268 0.000 0.988 60 V HN 1.103 9.213 8.190 -0.134 0.000 0.432 61 V N 7.207 126.938 119.914 -0.305 0.000 2.444 61 V HA 0.613 4.776 4.120 -0.253 -0.194 0.294 61 V C -1.331 174.591 176.094 -0.287 0.000 1.022 61 V CA -1.935 60.172 62.300 -0.321 0.000 0.850 61 V CB 1.788 33.322 31.823 -0.480 0.000 0.992 61 V HN 0.958 8.951 8.190 -0.328 0.000 0.426 62 L N 8.811 129.888 121.223 -0.244 0.000 2.276 62 L HA 0.570 4.940 4.340 -0.282 -0.199 0.286 62 L C -1.214 175.469 176.870 -0.312 0.000 1.061 62 L CA -0.736 53.950 54.840 -0.257 0.000 0.807 62 L CB 1.548 43.502 42.059 -0.174 0.000 1.177 62 L HN 0.644 8.749 8.230 -0.209 0.000 0.429 63 T N 4.113 118.465 114.554 -0.338 0.000 2.993 63 T HA 0.222 4.390 4.350 -0.303 0.000 0.312 63 T C -0.435 174.171 174.700 -0.156 0.000 1.115 63 T CA -1.444 60.479 62.100 -0.295 0.000 1.027 63 T CB 2.162 70.778 68.868 -0.419 0.000 1.116 63 T HN 0.284 8.316 8.240 -0.347 0.000 0.464 64 H N 5.080 124.153 119.070 0.004 0.000 2.551 64 H HA 0.031 4.652 4.556 0.110 0.000 0.266 64 H C 0.292 175.648 175.328 0.046 0.000 0.977 64 H CA 1.282 57.361 56.048 0.052 0.000 1.163 64 H CB 0.350 30.108 29.762 -0.007 0.000 1.381 64 H HN 0.465 8.754 8.280 0.015 0.000 0.581 65 Q N 1.079 120.968 119.800 0.149 0.000 2.348 65 Q HA 0.015 4.402 4.340 0.079 0.000 0.251 65 Q C 0.796 176.872 176.000 0.127 0.000 1.113 65 Q CA -0.182 55.693 55.803 0.120 0.000 0.902 65 Q CB -0.553 28.273 28.738 0.145 0.000 1.333 65 Q HN -0.715 7.547 8.270 0.089 0.061 0.457 66 E N 5.342 125.499 120.200 -0.072 0.000 2.114 66 E HA -0.463 3.405 4.350 -0.804 0.000 0.199 66 E C 1.081 177.694 176.600 0.023 0.000 1.008 66 E CA 3.167 59.421 56.400 -0.243 0.000 0.810 66 E CB -0.063 29.517 29.700 -0.200 0.000 0.739 66 E HN 0.534 8.857 8.360 -0.061 0.000 0.456 67 D N -3.260 117.186 120.400 0.077 0.000 2.340 67 D HA -0.051 4.632 4.640 0.071 0.000 0.220 67 D C -0.298 176.083 176.300 0.135 0.000 1.039 67 D CA 0.220 54.274 54.000 0.090 0.000 0.866 67 D CB 0.021 40.853 40.800 0.053 0.000 0.913 67 D HN -0.172 8.203 8.370 0.057 0.029 0.523 68 Y N 2.340 122.686 120.300 0.076 0.000 2.610 68 Y HA -0.281 4.295 4.550 0.043 0.000 0.332 68 Y C -1.230 174.689 175.900 0.031 0.000 1.201 68 Y CA 1.278 59.410 58.100 0.053 0.000 1.465 68 Y CB 0.564 39.056 38.460 0.054 0.000 1.283 68 Y HN -0.693 7.618 8.280 0.332 0.169 0.563 69 Q N 5.930 125.424 119.800 -0.510 0.000 2.333 69 Q HA 0.232 4.478 4.340 -0.156 0.000 0.268 69 Q C -1.474 174.249 176.000 -0.462 0.000 1.007 69 Q CA -1.058 54.549 55.803 -0.327 0.000 0.810 69 Q CB 1.305 29.923 28.738 -0.199 0.000 1.264 69 Q HN 0.281 8.129 8.270 -0.704 0.000 0.452 70 A N 5.286 127.981 122.820 -0.209 0.000 2.499 70 A HA 0.297 4.600 4.320 -0.028 0.000 0.280 70 A C -1.035 176.532 177.584 -0.027 0.000 1.135 70 A CA 0.095 52.093 52.037 -0.066 0.000 0.744 70 A CB 1.508 20.496 19.000 -0.021 0.000 1.213 70 A HN 0.279 8.350 8.150 -0.132 0.000 0.434 71 Q N 5.727 125.528 119.800 0.001 0.000 2.296 71 Q HA -0.094 4.238 4.340 -0.013 0.000 0.262 71 Q C 0.845 176.861 176.000 0.025 0.000 0.981 71 Q CA 0.841 56.646 55.803 0.003 0.000 0.905 71 Q CB 0.088 28.827 28.738 0.002 0.000 1.186 71 Q HN 0.449 8.719 8.270 -0.000 0.000 0.399 72 G N 2.583 111.387 108.800 0.006 0.000 2.253 72 G HA2 -0.341 3.619 3.960 0.000 0.000 0.251 72 G HA3 -0.341 3.635 3.960 0.027 0.000 0.251 72 G C -1.144 173.748 174.900 -0.013 0.000 0.998 72 G CA -0.214 44.891 45.100 0.008 0.000 0.621 72 G HN 0.596 8.882 8.290 -0.007 0.000 0.524 73 A N -0.768 122.029 122.820 -0.038 0.000 2.269 73 A HA 0.479 4.814 4.320 -0.117 -0.085 0.319 73 A C -0.708 176.766 177.584 -0.183 0.000 1.110 73 A CA -1.508 50.450 52.037 -0.133 0.000 0.847 73 A CB 2.439 21.283 19.000 -0.260 0.000 1.161 73 A HN -0.746 7.314 8.150 -0.025 0.076 0.497 74 V N 1.488 121.241 119.914 -0.270 0.000 2.348 74 V HA 0.186 4.153 4.120 -0.256 0.000 0.270 74 V C -1.439 174.471 176.094 -0.306 0.000 1.037 74 V CA -1.005 61.095 62.300 -0.332 0.000 0.872 74 V CB -0.225 31.231 31.823 -0.611 0.000 1.002 74 V HN 0.690 8.707 8.190 -0.289 0.000 0.464 75 V N 9.169 128.939 119.914 -0.239 0.000 2.350 75 V HA 0.540 4.672 4.120 -0.264 -0.170 0.276 75 V C -0.343 175.537 176.094 -0.356 0.000 1.028 75 V CA -1.512 60.643 62.300 -0.242 0.000 0.860 75 V CB -0.082 31.685 31.823 -0.093 0.000 0.990 75 V HN 0.220 8.296 8.190 -0.190 0.000 0.453 76 V N 1.911 121.545 119.914 -0.468 0.000 3.130 76 V HA 0.530 4.293 4.120 -0.594 0.000 0.310 76 V C -1.690 174.007 176.094 -0.662 0.000 1.158 76 V CA -2.703 59.292 62.300 -0.509 0.000 1.029 76 V CB 3.209 34.892 31.823 -0.232 0.000 1.057 76 V HN 0.624 8.576 8.190 -0.396 0.000 0.436 77 H N -0.765 118.251 119.070 -0.091 0.000 2.874 77 H HA 0.606 5.254 4.556 -0.209 -0.217 0.264 77 H C -0.672 174.557 175.328 -0.165 0.000 1.007 77 H CA -0.404 55.564 56.048 -0.134 0.000 1.207 77 H CB 1.583 31.307 29.762 -0.063 0.000 1.487 77 H HN 0.450 8.594 8.280 -0.226 0.000 0.505 78 D N -5.367 115.001 120.400 -0.055 0.000 2.599 78 D HA 0.012 4.589 4.640 -0.104 0.000 0.252 78 D C 0.182 176.449 176.300 -0.054 0.000 1.232 78 D CA -0.865 53.105 54.000 -0.051 0.000 0.819 78 D CB 2.055 42.867 40.800 0.020 0.000 1.401 78 D HN -0.835 7.496 8.370 -0.065 0.000 0.429 79 V N 0.297 120.153 119.914 -0.096 0.000 2.287 79 V HA -0.401 3.632 4.120 -0.145 0.000 0.248 79 V C 1.446 177.608 176.094 0.113 0.000 1.053 79 V CA 3.104 65.334 62.300 -0.117 0.000 1.027 79 V CB -0.176 31.452 31.823 -0.324 0.000 0.646 79 V HN 0.363 8.488 8.190 -0.107 0.000 0.447 80 A N -1.364 121.538 122.820 0.135 0.000 2.032 80 A HA -0.326 4.162 4.320 0.281 0.000 0.221 80 A C 1.808 179.491 177.584 0.164 0.000 1.165 80 A CA 2.862 55.008 52.037 0.181 0.000 0.645 80 A CB -1.294 17.773 19.000 0.112 0.000 0.807 80 A HN 0.197 8.388 8.150 0.068 0.000 0.453 81 A N -2.904 119.982 122.820 0.109 0.000 2.014 81 A HA -0.161 4.232 4.320 0.120 0.000 0.218 81 A C 2.040 179.690 177.584 0.109 0.000 1.163 81 A CA 2.407 54.504 52.037 0.099 0.000 0.652 81 A CB -0.670 18.359 19.000 0.049 0.000 0.808 81 A HN -0.362 7.955 8.150 0.078 -0.121 0.449 82 V N 0.190 120.152 119.914 0.081 0.000 2.244 82 V HA -0.460 3.688 4.120 0.046 0.000 0.244 82 V C 1.725 177.848 176.094 0.049 0.000 1.042 82 V CA 3.970 66.294 62.300 0.039 0.000 1.006 82 V CB -0.263 31.589 31.823 0.049 0.000 0.641 82 V HN -0.514 7.609 8.190 0.079 0.114 0.446 83 F N -1.305 118.773 119.950 0.212 0.000 2.134 83 F HA -0.431 4.197 4.527 0.168 0.000 0.299 83 F C 1.992 177.865 175.800 0.122 0.000 1.097 83 F CA 4.112 62.210 58.000 0.164 0.000 1.264 83 F CB -1.207 37.883 39.000 0.149 0.000 1.001 83 F HN -0.133 8.265 8.300 0.164 0.000 0.479 84 A N -1.450 121.532 122.820 0.270 0.000 1.986 84 A HA -0.361 4.047 4.320 0.147 0.000 0.220 84 A C 1.976 179.654 177.584 0.158 0.000 1.171 84 A CA 2.844 54.986 52.037 0.176 0.000 0.640 84 A CB -1.159 17.928 19.000 0.145 0.000 0.811 84 A HN -0.205 8.113 8.150 0.281 0.000 0.451 85 Y N 0.059 120.413 120.300 0.091 0.000 2.133 85 Y HA -0.468 4.150 4.550 0.113 0.000 0.287 85 Y C 1.274 177.253 175.900 0.133 0.000 1.134 85 Y CA 3.199 61.358 58.100 0.097 0.000 1.133 85 Y CB 0.182 38.669 38.460 0.045 0.000 0.987 85 Y HN -0.707 7.623 8.280 0.275 0.115 0.502 86 A N -1.838 121.067 122.820 0.141 0.000 1.986 86 A HA -0.440 3.923 4.320 0.072 0.000 0.220 86 A C 1.676 179.306 177.584 0.076 0.000 1.171 86 A CA 2.911 55.009 52.037 0.102 0.000 0.640 86 A CB -0.597 18.490 19.000 0.145 0.000 0.811 86 A HN 0.128 8.412 8.150 0.225 0.000 0.451 87 K N -3.127 117.325 120.400 0.087 0.000 2.057 87 K HA -0.314 4.038 4.320 0.054 0.000 0.207 87 K C 2.225 178.799 176.600 -0.044 0.000 1.049 87 K CA 2.305 58.616 56.287 0.041 0.000 0.931 87 K CB -0.276 32.261 32.500 0.062 0.000 0.714 87 K HN 0.014 8.323 8.250 0.135 0.022 0.440 88 Q N -1.647 118.083 119.800 -0.117 0.000 2.181 88 Q HA -0.232 3.987 4.340 -0.200 0.000 0.205 88 Q C 0.649 176.400 176.000 -0.415 0.000 0.980 88 Q CA 1.916 57.561 55.803 -0.263 0.000 0.862 88 Q CB 0.659 29.209 28.738 -0.314 0.000 0.905 88 Q HN -0.484 7.636 8.270 -0.090 0.097 0.429 89 H N -2.397 116.543 119.070 -0.218 0.000 2.539 89 H HA 0.429 4.911 4.556 -0.124 0.000 0.247 89 H C -1.215 174.065 175.328 -0.080 0.000 1.363 89 H CA -2.899 53.054 56.048 -0.159 0.000 1.371 89 H CB 0.294 29.930 29.762 -0.210 0.000 1.438 89 H HN -0.593 7.572 8.280 -0.121 0.042 0.523 90 P HA 0.012 4.450 4.420 0.031 0.000 0.233 90 P C -0.458 176.859 177.300 0.030 0.000 1.167 90 P CA 0.751 63.862 63.100 0.018 0.000 0.770 90 P CB 0.590 32.288 31.700 -0.004 0.000 0.837 91 D N -3.900 116.522 120.400 0.037 0.000 2.348 91 D HA -0.051 4.604 4.640 0.024 0.000 0.211 91 D C -0.013 176.308 176.300 0.035 0.000 0.998 91 D CA 0.219 54.239 54.000 0.033 0.000 0.873 91 D CB -0.318 40.500 40.800 0.030 0.000 0.925 91 D HN -0.063 8.247 8.370 0.051 0.090 0.524 92 Q N -0.014 119.813 119.800 0.046 0.000 2.290 92 Q HA 0.082 4.427 4.340 0.009 0.000 0.259 92 Q C -0.700 175.315 176.000 0.025 0.000 0.941 92 Q CA -0.493 55.323 55.803 0.022 0.000 0.912 92 Q CB 1.263 30.003 28.738 0.004 0.000 1.244 92 Q HN -0.752 7.559 8.270 0.068 0.000 0.441 93 E N 3.495 123.702 120.200 0.013 0.000 2.383 93 E HA -0.054 4.318 4.350 0.037 0.000 0.264 93 E C -1.130 175.474 176.600 0.007 0.000 1.050 93 E CA -0.227 56.185 56.400 0.020 0.000 0.896 93 E CB 1.288 30.997 29.700 0.014 0.000 0.982 93 E HN 0.267 8.628 8.360 0.001 0.000 0.424 94 L N 3.134 124.367 121.223 0.017 0.000 2.289 94 L HA 0.552 5.029 4.340 -0.049 -0.166 0.285 94 L C -1.204 175.656 176.870 -0.016 0.000 1.049 94 L CA -0.116 54.709 54.840 -0.025 0.000 0.804 94 L CB 1.786 43.825 42.059 -0.033 0.000 1.195 94 L HN 0.216 8.473 8.230 0.044 0.000 0.428 95 V N 7.445 127.328 119.914 -0.052 0.000 2.577 95 V HA 0.562 4.910 4.120 0.076 -0.183 0.303 95 V C -1.717 174.348 176.094 -0.047 0.000 1.042 95 V CA -1.049 61.252 62.300 0.002 0.000 0.872 95 V CB 3.596 35.411 31.823 -0.013 0.000 0.998 95 V HN 1.006 9.144 8.190 -0.086 0.000 0.423 96 I N 6.165 126.763 120.570 0.046 0.000 2.330 96 I HA 0.346 4.494 4.170 -0.223 -0.112 0.286 96 I C -0.748 175.442 176.117 0.121 0.000 1.025 96 I CA -2.618 58.649 61.300 -0.055 0.000 1.197 96 I CB -1.058 36.895 38.000 -0.078 0.000 1.358 96 I HN 1.095 9.310 8.210 0.187 0.107 0.467 97 A N 5.830 128.679 122.820 0.048 0.000 2.308 97 A HA 0.570 5.391 4.320 0.474 -0.216 0.217 97 A C -0.318 177.258 177.584 -0.013 0.000 1.216 97 A CA -0.757 51.429 52.037 0.248 0.000 0.864 97 A CB 1.231 20.458 19.000 0.380 0.000 0.902 97 A HN 0.762 8.775 8.150 -0.054 0.104 0.499 98 G N -2.306 106.073 108.800 -0.701 0.000 2.498 98 G HA2 -0.250 2.184 3.960 -2.542 0.000 0.651 98 G HA3 -0.250 3.108 3.960 -1.002 0.000 0.651 98 G C -0.789 173.760 174.900 -0.584 0.000 1.284 98 G CA -0.891 43.447 45.100 -1.270 0.000 0.950 98 G HN -0.920 6.900 8.290 -0.691 0.056 0.511 99 G N -1.610 106.916 108.800 -0.456 0.000 2.624 99 G HA2 0.144 3.896 3.960 -0.347 0.000 0.217 99 G HA3 0.144 3.968 3.960 -0.228 0.000 0.217 99 G C -0.093 174.538 174.900 -0.448 0.000 1.506 99 G CA -0.694 44.166 45.100 -0.401 0.000 1.072 99 G HN -0.431 7.665 8.290 -0.323 0.000 0.568 100 A N 0.759 123.520 122.820 -0.099 0.000 1.933 100 A HA -0.366 4.088 4.320 0.224 0.000 0.218 100 A C 2.031 179.597 177.584 -0.030 0.000 1.175 100 A CA 3.023 55.078 52.037 0.029 0.000 0.628 100 A CB -0.642 18.374 19.000 0.027 0.000 0.814 100 A HN 0.660 8.766 8.150 -0.073 0.000 0.444 101 Q N -2.359 117.394 119.800 -0.079 0.000 2.167 101 Q HA -0.285 4.037 4.340 -0.030 0.000 0.202 101 Q C 2.096 178.047 176.000 -0.081 0.000 0.970 101 Q CA 2.745 58.511 55.803 -0.062 0.000 0.855 101 Q CB -0.457 28.248 28.738 -0.056 0.000 0.911 101 Q HN 0.076 8.285 8.270 -0.102 0.000 0.438 102 I N 0.378 120.848 120.570 -0.167 0.000 2.333 102 I HA -0.327 3.814 4.170 -0.048 0.000 0.246 102 I C 1.430 177.498 176.117 -0.081 0.000 1.106 102 I CA 2.278 63.496 61.300 -0.138 0.000 1.411 102 I CB -0.177 37.712 38.000 -0.184 0.000 1.082 102 I HN -0.787 7.278 8.210 -0.242 0.000 0.420 103 F N -1.476 118.340 119.950 -0.224 0.000 2.269 103 F HA -0.388 3.695 4.527 -0.741 0.000 0.301 103 F C 1.389 177.139 175.800 -0.083 0.000 1.082 103 F CA 2.876 60.606 58.000 -0.450 0.000 1.360 103 F CB -1.267 37.311 39.000 -0.703 0.000 1.041 103 F HN 0.091 8.137 8.300 -0.424 0.000 0.512 104 T N 0.671 115.296 114.554 0.118 0.000 2.674 104 T HA -0.439 3.986 4.350 0.125 0.000 0.265 104 T C 2.125 176.878 174.700 0.089 0.000 1.039 104 T CA 4.575 66.733 62.100 0.097 0.000 1.150 104 T CB -0.453 68.439 68.868 0.040 0.000 0.864 104 T HN -0.555 7.696 8.240 0.059 0.024 0.427 105 A N -0.055 122.774 122.820 0.015 0.000 2.070 105 A HA -0.170 4.091 4.320 -0.098 0.000 0.220 105 A C 0.677 178.107 177.584 -0.257 0.000 1.159 105 A CA 2.324 54.283 52.037 -0.130 0.000 0.656 105 A CB -0.485 18.378 19.000 -0.228 0.000 0.800 105 A HN -0.464 7.691 8.150 0.009 0.000 0.453 106 F N -4.966 115.104 119.950 0.199 0.000 2.668 106 F HA 0.187 4.898 4.527 0.307 0.000 0.301 106 F C 0.741 176.802 175.800 0.434 0.000 1.106 106 F CA -0.625 57.577 58.000 0.337 0.000 1.289 106 F CB -0.237 39.002 39.000 0.399 0.000 1.006 106 F HN -0.604 7.872 8.300 0.346 0.032 0.535 107 K N 2.503 123.196 120.400 0.488 0.000 2.077 107 K HA -0.422 4.163 4.320 0.442 0.000 0.213 107 K C 1.800 178.492 176.600 0.154 0.000 1.051 107 K CA 3.878 60.362 56.287 0.328 0.000 0.929 107 K CB -0.287 32.329 32.500 0.193 0.000 0.715 107 K HN -0.413 7.924 8.250 0.348 0.122 0.451 108 D N -4.619 115.868 120.400 0.146 0.000 2.234 108 D HA -0.093 4.579 4.640 0.053 0.000 0.205 108 D C 0.363 176.719 176.300 0.092 0.000 0.962 108 D CA 2.317 56.369 54.000 0.086 0.000 0.855 108 D CB -0.054 40.781 40.800 0.058 0.000 0.951 108 D HN 0.247 8.699 8.370 0.168 0.019 0.500 109 D N -2.994 117.520 120.400 0.191 0.000 2.349 109 D HA 0.105 4.805 4.640 0.101 0.000 0.214 109 D C -0.473 175.937 176.300 0.184 0.000 1.063 109 D CA -0.070 54.055 54.000 0.209 0.000 0.847 109 D CB 0.843 41.880 40.800 0.396 0.000 0.933 109 D HN -0.554 7.948 8.370 0.281 0.037 0.513 110 V N 1.766 121.710 119.914 0.051 0.000 2.637 110 V HA -0.197 3.936 4.120 0.021 0.000 0.296 110 V C -0.967 175.154 176.094 0.045 0.000 1.046 110 V CA 0.418 62.664 62.300 -0.091 0.000 1.066 110 V CB 1.260 32.616 31.823 -0.779 0.000 0.968 110 V HN -0.885 7.264 8.190 0.018 0.052 0.483 111 D N 6.531 126.990 120.400 0.099 0.000 2.454 111 D HA 0.230 4.910 4.640 0.067 0.000 0.219 111 D C -0.268 176.203 176.300 0.286 0.000 1.081 111 D CA 0.393 54.473 54.000 0.133 0.000 0.867 111 D CB 1.836 42.676 40.800 0.067 0.000 1.054 111 D HN 0.665 9.091 8.370 0.094 0.000 0.500 112 T N 0.818 115.530 114.554 0.263 0.000 2.906 112 T HA 0.762 5.529 4.350 0.400 -0.177 0.295 112 T C -1.904 172.923 174.700 0.213 0.000 1.061 112 T CA -0.515 61.757 62.100 0.287 0.000 1.000 112 T CB 3.777 72.772 68.868 0.211 0.000 1.103 112 T HN -0.542 7.802 8.240 0.174 0.000 0.486 113 L N 3.194 124.548 121.223 0.219 0.000 2.343 113 L HA 0.380 4.914 4.340 0.324 0.000 0.278 113 L C -1.615 175.390 176.870 0.224 0.000 0.996 113 L CA -0.730 54.227 54.840 0.195 0.000 0.831 113 L CB 1.855 43.872 42.059 -0.071 0.000 1.232 113 L HN 0.967 9.271 8.230 0.317 0.116 0.413 114 L N 4.860 126.212 121.223 0.215 0.000 2.360 114 L HA 0.468 5.071 4.340 0.212 -0.135 0.265 114 L C -1.818 175.028 176.870 -0.041 0.000 1.066 114 L CA -0.827 54.120 54.840 0.177 0.000 0.929 114 L CB 0.190 42.386 42.059 0.230 0.000 1.306 114 L HN 1.001 9.442 8.230 0.351 0.000 0.434 115 V N 5.290 125.062 119.914 -0.237 0.000 2.472 115 V HA 0.563 4.113 4.120 -1.185 -0.141 0.290 115 V C -1.656 174.323 176.094 -0.191 0.000 1.037 115 V CA -3.128 58.755 62.300 -0.696 0.000 0.908 115 V CB 3.586 34.810 31.823 -0.998 0.000 0.985 115 V HN 0.569 8.766 8.190 0.012 0.000 0.454 116 T N 11.410 125.842 114.554 -0.204 0.000 2.794 116 T HA 0.521 5.025 4.350 -0.075 -0.200 0.280 116 T C -1.288 173.279 174.700 -0.221 0.000 0.987 116 T CA -0.192 61.832 62.100 -0.127 0.000 0.993 116 T CB 1.137 69.963 68.868 -0.069 0.000 0.939 116 T HN 0.182 8.185 8.240 -0.394 0.000 0.449 117 R N 6.074 126.458 120.500 -0.194 0.000 2.360 117 R HA 0.400 4.743 4.340 -0.156 -0.096 0.318 117 R C -1.613 174.571 176.300 -0.195 0.000 0.950 117 R CA -0.991 55.008 56.100 -0.168 0.000 0.837 117 R CB 1.895 32.127 30.300 -0.114 0.000 1.165 117 R HN 0.899 8.961 8.270 -0.170 0.106 0.458 118 L N 3.918 124.989 121.223 -0.252 0.000 2.305 118 L HA 0.226 4.563 4.340 -0.212 -0.124 0.281 118 L C -0.098 176.707 176.870 -0.109 0.000 1.085 118 L CA -0.516 54.179 54.840 -0.242 0.000 0.813 118 L CB 0.608 42.408 42.059 -0.431 0.000 1.157 118 L HN 0.655 8.628 8.230 -0.259 0.102 0.436 119 A N 3.694 126.468 122.820 -0.077 0.000 2.070 119 A HA -0.179 4.105 4.320 -0.060 0.000 0.220 119 A C 0.180 177.740 177.584 -0.040 0.000 1.159 119 A CA 2.261 54.264 52.037 -0.055 0.000 0.656 119 A CB 0.060 19.026 19.000 -0.056 0.000 0.800 119 A HN 0.891 8.890 8.150 -0.079 0.103 0.453 120 G N -4.240 104.550 108.800 -0.018 0.000 2.532 120 G HA2 0.182 4.083 3.960 -0.100 0.000 0.291 120 G HA3 0.182 4.121 3.960 -0.141 -0.063 0.291 120 G C -2.657 172.210 174.900 -0.055 0.000 1.349 120 G CA -1.286 43.768 45.100 -0.078 0.000 1.038 120 G HN -0.502 7.761 8.290 0.019 0.038 0.518 121 S N -1.673 113.900 115.700 -0.211 0.000 2.561 121 S HA 0.187 4.820 4.470 0.075 -0.117 0.303 121 S C -1.387 173.034 174.600 -0.297 0.000 1.110 121 S CA -0.939 57.199 58.200 -0.104 0.000 1.034 121 S CB 0.424 63.587 63.200 -0.062 0.000 1.010 121 S HN -0.086 8.028 8.310 -0.326 0.000 0.482 122 F N 6.381 126.407 119.950 0.127 0.000 2.556 122 F HA 0.237 4.839 4.527 0.124 0.000 0.327 122 F C -1.254 174.613 175.800 0.110 0.000 1.059 122 F CA -1.067 57.026 58.000 0.154 0.000 0.953 122 F CB 3.019 42.194 39.000 0.292 0.000 1.227 122 F HN 0.350 9.216 8.300 0.337 -0.363 0.478 123 E N 1.863 122.205 120.200 0.236 0.000 2.283 123 E HA 0.067 4.484 4.350 0.112 0.000 0.278 123 E C -1.439 175.235 176.600 0.124 0.000 1.027 123 E CA 0.090 56.573 56.400 0.139 0.000 0.843 123 E CB 1.215 30.970 29.700 0.091 0.000 1.062 123 E HN 0.311 8.845 8.360 0.291 0.000 0.401 124 G N 1.460 110.303 108.800 0.071 0.000 2.500 124 G HA2 0.101 4.044 3.960 -0.028 0.000 0.299 124 G HA3 0.101 4.175 3.960 -0.015 -0.123 0.299 124 G C -2.008 172.891 174.900 -0.001 0.000 1.242 124 G CA 0.154 45.257 45.100 0.004 0.000 0.859 124 G HN -0.302 8.031 8.290 0.072 0.000 0.481 125 D N -3.210 117.170 120.400 -0.033 0.000 2.510 125 D HA 0.173 4.809 4.640 -0.007 0.000 0.234 125 D C -0.061 176.225 176.300 -0.024 0.000 1.178 125 D CA 0.010 53.993 54.000 -0.028 0.000 0.816 125 D CB 2.268 43.041 40.800 -0.045 0.000 1.143 125 D HN 0.150 8.478 8.370 -0.069 0.000 0.526 126 T N 3.068 117.607 114.554 -0.025 0.000 2.829 126 T HA 0.260 4.605 4.350 -0.007 0.000 0.280 126 T C -1.114 173.605 174.700 0.031 0.000 0.999 126 T CA -0.178 61.916 62.100 -0.010 0.000 0.983 126 T CB 2.372 71.217 68.868 -0.039 0.000 0.968 126 T HN 0.011 8.231 8.240 -0.033 0.000 0.446 127 K N 4.183 124.608 120.400 0.041 0.000 2.185 127 K HA 0.511 5.023 4.320 0.106 -0.129 0.240 127 K C -0.672 175.952 176.600 0.041 0.000 0.983 127 K CA -1.344 54.983 56.287 0.067 0.000 0.873 127 K CB 2.383 34.920 32.500 0.063 0.000 1.118 127 K HN 0.249 8.514 8.250 0.024 0.000 0.441 128 M N 2.200 121.816 119.600 0.027 0.000 2.249 128 M HA -0.192 4.154 4.480 -0.223 0.000 0.340 128 M C -0.188 176.053 176.300 -0.098 0.000 1.166 128 M CA 0.032 55.244 55.300 -0.147 0.000 1.115 128 M CB 0.818 33.283 32.600 -0.226 0.000 1.606 128 M HN 0.365 8.713 8.290 0.097 0.000 0.448 129 I N 1.288 121.759 120.570 -0.165 0.000 2.872 129 I HA 0.069 4.215 4.170 -0.041 0.000 0.291 129 I C -1.412 174.647 176.117 -0.097 0.000 1.216 129 I CA -1.700 59.540 61.300 -0.099 0.000 1.424 129 I CB -0.478 37.485 38.000 -0.062 0.000 1.351 129 I HN -0.087 7.962 8.210 -0.269 0.000 0.592 130 P HA 0.070 4.505 4.420 0.025 0.000 0.276 130 P C -1.717 175.521 177.300 -0.105 0.000 1.230 130 P CA -0.261 62.825 63.100 -0.022 0.000 0.776 130 P CB 0.505 32.214 31.700 0.015 0.000 0.888 131 L N 1.094 122.189 121.223 -0.214 0.000 2.371 131 L HA 0.134 4.340 4.340 -0.223 0.000 0.262 131 L C -0.525 176.150 176.870 -0.324 0.000 1.006 131 L CA -1.037 53.571 54.840 -0.387 0.000 0.818 131 L CB 3.357 44.933 42.059 -0.805 0.000 1.354 131 L HN -0.081 8.068 8.230 -0.135 0.000 0.415 132 N N 2.025 120.641 118.700 -0.141 0.000 2.671 132 N HA 0.004 4.777 4.740 0.055 0.000 0.274 132 N C 0.738 176.304 175.510 0.094 0.000 1.188 132 N CA -0.191 52.872 53.050 0.021 0.000 1.065 132 N CB -1.192 37.336 38.487 0.068 0.000 1.415 132 N HN 0.457 8.777 8.380 -0.101 0.000 0.511 133 W N 3.505 124.839 121.300 0.056 0.000 2.341 133 W HA -0.358 4.240 4.660 -0.104 0.000 0.283 133 W C 1.464 178.120 176.519 0.228 0.000 1.215 133 W CA 2.983 60.332 57.345 0.006 0.000 1.211 133 W CB -0.208 29.155 29.460 -0.161 0.000 1.131 133 W HN -0.101 8.103 8.180 0.089 0.029 0.552 134 D N -2.347 118.284 120.400 0.385 0.000 2.178 134 D HA -0.331 4.500 4.640 0.319 0.000 0.201 134 D C 1.020 177.468 176.300 0.247 0.000 0.980 134 D CA 3.288 57.462 54.000 0.291 0.000 0.842 134 D CB -0.640 40.277 40.800 0.195 0.000 0.948 134 D HN 0.059 8.575 8.370 0.329 0.051 0.472 135 D N -2.000 118.531 120.400 0.219 0.000 2.371 135 D HA -0.085 4.566 4.640 0.018 0.000 0.221 135 D C -0.911 175.372 176.300 -0.028 0.000 0.986 135 D CA 1.630 55.661 54.000 0.051 0.000 0.899 135 D CB 0.156 40.905 40.800 -0.085 0.000 0.902 135 D HN -0.307 8.170 8.370 0.267 0.053 0.530 136 F N -3.036 117.047 119.950 0.222 0.000 2.563 136 F HA 0.303 5.092 4.527 0.226 -0.126 0.316 136 F C -0.165 175.916 175.800 0.467 0.000 1.076 136 F CA -0.957 57.241 58.000 0.331 0.000 0.921 136 F CB 4.122 43.351 39.000 0.382 0.000 1.209 136 F HN -0.830 7.738 8.300 0.578 0.079 0.462 137 T N 3.915 118.759 114.554 0.483 0.000 2.875 137 T HA 0.226 4.697 4.350 0.201 0.000 0.284 137 T C -0.825 173.895 174.700 0.032 0.000 0.995 137 T CA -0.529 61.706 62.100 0.225 0.000 1.060 137 T CB 1.818 70.746 68.868 0.100 0.000 0.967 137 T HN 0.841 9.243 8.240 0.460 0.114 0.476 138 K N 7.580 127.599 120.400 -0.635 0.000 2.349 138 K HA -0.130 3.568 4.320 -1.262 -0.134 0.289 138 K C -0.750 175.606 176.600 -0.407 0.000 1.064 138 K CA 0.506 56.166 56.287 -1.046 0.000 0.947 138 K CB -0.055 31.546 32.500 -1.498 0.000 1.007 138 K HN 0.461 8.375 8.250 -0.560 0.000 0.478 139 V N 7.206 126.980 119.914 -0.234 0.000 2.300 139 V HA -0.008 4.058 4.120 -0.089 0.000 0.241 139 V C 0.159 176.191 176.094 -0.103 0.000 1.034 139 V CA 1.531 63.771 62.300 -0.099 0.000 1.021 139 V CB 0.550 32.368 31.823 -0.009 0.000 0.662 139 V HN 0.589 8.647 8.190 -0.219 0.000 0.458 140 S N -0.350 115.297 115.700 -0.087 0.000 2.538 140 S HA 0.190 4.633 4.470 -0.046 0.000 0.288 140 S C -1.906 172.670 174.600 -0.040 0.000 1.108 140 S CA -0.915 57.261 58.200 -0.040 0.000 0.971 140 S CB 1.188 64.397 63.200 0.016 0.000 1.041 140 S HN -0.599 7.653 8.310 -0.096 0.000 0.483 141 S N 4.779 120.459 115.700 -0.034 0.000 2.677 141 S HA 0.647 5.334 4.470 0.007 -0.212 0.283 141 S C -1.255 173.341 174.600 -0.006 0.000 1.159 141 S CA -0.505 57.681 58.200 -0.024 0.000 1.001 141 S CB 1.950 65.107 63.200 -0.071 0.000 1.032 141 S HN 0.385 8.675 8.310 -0.033 0.000 0.487 142 R N 8.803 129.317 120.500 0.024 0.000 2.476 142 R HA 0.391 4.725 4.340 -0.010 0.000 0.305 142 R C -1.698 174.562 176.300 -0.065 0.000 0.965 142 R CA -0.762 55.347 56.100 0.015 0.000 0.867 142 R CB 3.100 33.456 30.300 0.093 0.000 1.176 142 R HN 0.726 9.029 8.270 0.055 0.000 0.447 143 T N 7.667 122.150 114.554 -0.119 0.000 2.907 143 T HA 0.542 4.885 4.350 -0.293 -0.169 0.284 143 T C -0.658 173.876 174.700 -0.277 0.000 1.004 143 T CA -0.084 61.885 62.100 -0.218 0.000 1.063 143 T CB 1.139 69.912 68.868 -0.158 0.000 0.992 143 T HN 0.284 8.474 8.240 -0.082 0.000 0.483 144 V N 6.055 125.679 119.914 -0.485 0.000 2.577 144 V HA 0.230 4.170 4.120 -0.299 0.000 0.303 144 V C -1.972 173.867 176.094 -0.424 0.000 1.042 144 V CA -1.311 60.678 62.300 -0.519 0.000 0.872 144 V CB 2.959 34.263 31.823 -0.865 0.000 0.998 144 V HN 1.089 8.821 8.190 -0.589 0.104 0.423 145 E N 6.368 126.434 120.200 -0.223 0.000 2.197 145 E HA 0.075 4.341 4.350 -0.140 0.000 0.281 145 E C -1.812 174.739 176.600 -0.082 0.000 0.995 145 E CA -0.160 56.159 56.400 -0.134 0.000 0.808 145 E CB 1.084 30.731 29.700 -0.089 0.000 1.093 145 E HN 0.309 8.560 8.360 -0.181 0.000 0.394 146 D N 4.912 125.288 120.400 -0.040 0.000 2.252 146 D HA 0.222 4.867 4.640 0.008 0.000 0.245 146 D C 0.947 177.252 176.300 0.008 0.000 1.009 146 D CA -1.344 52.660 54.000 0.006 0.000 0.870 146 D CB 2.649 43.476 40.800 0.045 0.000 1.251 146 D HN 0.012 8.354 8.370 -0.047 0.000 0.460 147 T N -0.285 114.279 114.554 0.018 0.000 3.007 147 T HA -0.259 4.096 4.350 0.008 0.000 0.270 147 T C 0.672 175.387 174.700 0.026 0.000 1.107 147 T CA 1.682 63.793 62.100 0.018 0.000 1.118 147 T CB -0.076 68.805 68.868 0.021 0.000 0.889 147 T HN 0.101 8.355 8.240 0.024 0.000 0.506 148 N N 3.603 122.329 118.700 0.042 0.000 2.401 148 N HA 0.238 5.003 4.740 0.041 0.000 0.255 148 N C -0.504 175.029 175.510 0.038 0.000 1.110 148 N CA -2.958 50.123 53.050 0.052 0.000 0.949 148 N CB 1.148 39.690 38.487 0.091 0.000 1.110 148 N HN -0.528 8.111 8.380 0.046 -0.231 0.490 149 P HA -0.004 4.412 4.420 -0.007 0.000 0.223 149 P C 0.779 178.076 177.300 -0.005 0.000 1.151 149 P CA 1.389 64.487 63.100 -0.003 0.000 0.787 149 P CB 0.383 32.073 31.700 -0.016 0.000 0.788 150 A N -1.600 121.220 122.820 -0.001 0.000 2.084 150 A HA -0.243 4.117 4.320 -0.038 -0.063 0.221 150 A C 1.129 178.793 177.584 0.132 0.000 1.161 150 A CA 2.354 54.398 52.037 0.011 0.000 0.653 150 A CB -0.667 18.270 19.000 -0.104 0.000 0.802 150 A HN -0.508 7.801 8.150 0.005 -0.156 0.457 151 L N -6.459 114.831 121.223 0.111 0.000 2.554 151 L HA 0.078 4.404 4.340 -0.024 0.000 0.225 151 L C -0.433 176.463 176.870 0.044 0.000 1.104 151 L CA -0.978 53.892 54.840 0.049 0.000 0.866 151 L CB 0.142 42.244 42.059 0.071 0.000 1.047 151 L HN -0.594 7.626 8.230 0.089 0.064 0.468 152 T N 2.278 116.841 114.554 0.014 0.000 2.866 152 T HA -0.244 4.206 4.350 -0.072 -0.143 0.293 152 T C -1.171 173.493 174.700 -0.059 0.000 1.005 152 T CA 3.112 65.184 62.100 -0.046 0.000 1.162 152 T CB -0.313 68.515 68.868 -0.067 0.000 0.968 152 T HN -0.751 7.495 8.240 0.010 0.000 0.530 153 H N 5.221 124.138 119.070 -0.255 0.000 2.930 153 H HA 1.039 5.629 4.556 -0.299 -0.213 0.371 153 H C -1.278 173.815 175.328 -0.392 0.000 1.169 153 H CA -2.409 53.427 56.048 -0.354 0.000 1.157 153 H CB 3.841 33.319 29.762 -0.472 0.000 1.789 153 H HN 1.069 9.121 8.280 -0.380 0.000 0.547 154 T N 2.974 117.386 114.554 -0.237 0.000 2.807 154 T HA 0.522 4.871 4.350 -0.298 -0.178 0.279 154 T C -1.064 173.512 174.700 -0.207 0.000 0.993 154 T CA -0.560 61.399 62.100 -0.235 0.000 0.970 154 T CB 1.435 70.226 68.868 -0.128 0.000 0.950 154 T HN 0.570 8.708 8.240 -0.170 0.000 0.441 155 Y N 5.921 126.167 120.300 -0.090 0.000 2.350 155 Y HA 0.259 4.895 4.550 -0.101 -0.147 0.340 155 Y C -0.769 175.124 175.900 -0.013 0.000 1.006 155 Y CA -1.067 56.973 58.100 -0.101 0.000 1.166 155 Y CB 0.171 38.478 38.460 -0.254 0.000 1.168 155 Y HN 1.120 9.198 8.280 -0.160 0.106 0.502 156 E N 2.915 123.240 120.200 0.209 0.000 2.256 156 E HA 0.862 5.513 4.350 0.103 -0.240 0.268 156 E C -1.409 175.361 176.600 0.284 0.000 0.877 156 E CA -1.626 54.892 56.400 0.196 0.000 0.757 156 E CB 4.152 34.027 29.700 0.291 0.000 1.183 156 E HN 1.028 9.508 8.360 0.201 0.000 0.418 157 V N 3.071 123.099 119.914 0.190 0.000 2.370 157 V HA 0.494 4.946 4.120 0.291 -0.158 0.283 157 V C -1.291 174.945 176.094 0.236 0.000 1.023 157 V CA -1.573 60.864 62.300 0.230 0.000 0.857 157 V CB 0.862 32.773 31.823 0.147 0.000 0.985 157 V HN 0.792 9.017 8.190 0.058 0.000 0.443 158 W N 7.143 128.531 121.300 0.148 0.000 2.666 158 W HA 0.640 5.616 4.660 0.205 -0.193 0.334 158 W C -1.029 175.658 176.519 0.279 0.000 1.051 158 W CA -2.108 55.365 57.345 0.214 0.000 1.224 158 W CB 3.331 32.932 29.460 0.235 0.000 1.405 158 W HN 1.051 9.433 8.180 0.506 0.102 0.513 159 Q N 0.234 120.347 119.800 0.521 0.000 2.347 159 Q HA 0.658 5.396 4.340 0.416 -0.149 0.271 159 Q C -0.643 175.531 176.000 0.290 0.000 1.064 159 Q CA -1.433 54.595 55.803 0.376 0.000 0.800 159 Q CB 5.060 33.916 28.738 0.196 0.000 1.304 159 Q HN 0.945 9.496 8.270 0.467 0.000 0.438 160 K N 5.619 126.049 120.400 0.049 0.000 2.401 160 K HA -0.185 3.728 4.320 -0.892 -0.128 0.278 160 K C 0.048 176.541 176.600 -0.178 0.000 1.018 160 K CA 0.984 57.013 56.287 -0.431 0.000 0.981 160 K CB 0.688 32.803 32.500 -0.642 0.000 0.933 160 K HN 0.073 8.415 8.250 0.154 0.000 0.477 161 K N 4.365 124.662 120.400 -0.172 0.000 2.258 161 K HA -0.090 4.218 4.320 -0.020 0.000 0.264 161 K C 0.186 176.741 176.600 -0.075 0.000 1.007 161 K CA 0.142 56.390 56.287 -0.066 0.000 0.941 161 K CB 0.524 33.007 32.500 -0.028 0.000 0.966 161 K HN 0.475 8.456 8.250 -0.261 0.112 0.480 162 A N 0.000 122.796 122.820 -0.040 0.000 2.254 162 A HA 0.000 4.293 4.320 -0.044 0.000 0.244 162 A CA 0.000 52.015 52.037 -0.037 0.000 0.836 162 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 162 A HN 0.000 8.137 8.150 -0.022 0.000 0.486