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 2bw2_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEVEHYEPLQ VHVQLEKVYL DGDVSIEHKH EKVFSMDDFW AAYAGWTLVE DATA SEQUENCE QKKGYVLFRK QMDDISPLSK VNGYIGVSDN GVISTFHGRP EPASEPIQSF DATA SEQUENCE FQIDLERLES HMQKNLLKGI PFRTKAEFED VIEHMKTYSG 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 A HA 0.000 4.346 4.320 0.044 0.000 0.244 1 A C 0.000 177.632 177.584 0.081 0.000 1.274 1 A CA 0.000 52.071 52.037 0.057 0.000 0.836 1 A CB 0.000 19.030 19.000 0.050 0.000 0.831 2 E N 0.827 121.098 120.200 0.118 0.000 2.415 2 E HA -0.025 4.405 4.350 0.133 0.000 0.262 2 E C -1.485 175.169 176.600 0.090 0.000 1.038 2 E CA -0.518 55.965 56.400 0.137 0.000 0.921 2 E CB 0.269 30.087 29.700 0.197 0.000 0.950 2 E HN -0.097 8.345 8.360 0.137 0.000 0.438 3 V N 2.193 122.118 119.914 0.018 0.000 3.096 3 V HA 0.123 4.191 4.120 -0.087 0.000 0.319 3 V C -0.439 175.444 176.094 -0.351 0.000 1.103 3 V CA -1.716 60.467 62.300 -0.196 0.000 1.016 3 V CB 1.859 33.471 31.823 -0.350 0.000 1.090 3 V HN 0.135 8.393 8.190 0.114 0.000 0.449 4 E N 1.838 121.829 120.200 -0.349 0.000 2.167 4 E HA 0.116 4.372 4.350 -0.157 0.000 0.284 4 E C -1.276 175.086 176.600 -0.397 0.000 1.016 4 E CA -0.459 55.782 56.400 -0.265 0.000 0.817 4 E CB 0.162 29.771 29.700 -0.151 0.000 1.080 4 E HN 0.106 8.299 8.360 -0.279 0.000 0.397 5 H N 3.739 122.778 119.070 -0.052 0.000 2.927 5 H HA 0.286 4.899 4.556 0.095 0.000 0.316 5 H C -0.177 175.061 175.328 -0.151 0.000 1.403 5 H CA -1.566 54.488 56.048 0.010 0.000 1.288 5 H CB 2.098 31.928 29.762 0.113 0.000 1.944 5 H HN 0.526 8.809 8.280 0.005 0.000 0.629 6 Y N -3.243 117.196 120.300 0.233 0.000 2.581 6 Y HA 0.032 4.601 4.550 0.032 0.000 0.271 6 Y C 0.121 176.107 175.900 0.142 0.000 1.100 6 Y CA 0.494 58.650 58.100 0.093 0.000 1.281 6 Y CB 0.910 39.379 38.460 0.016 0.000 1.237 6 Y HN 0.335 8.990 8.280 0.624 0.000 0.514 7 E N 0.095 120.498 120.200 0.338 0.000 2.289 7 E HA 0.299 4.801 4.350 0.252 0.000 0.278 7 E C -1.470 175.291 176.600 0.268 0.000 1.032 7 E CA -2.352 54.195 56.400 0.245 0.000 0.854 7 E CB -0.207 29.560 29.700 0.111 0.000 1.046 7 E HN -0.199 8.382 8.360 0.368 0.000 0.409 8 P HA -0.028 4.591 4.420 0.055 -0.167 0.271 8 P C -1.347 175.931 177.300 -0.038 0.000 1.233 8 P CA -0.757 62.388 63.100 0.075 0.000 0.789 8 P CB 0.979 32.641 31.700 -0.064 0.000 0.951 9 L N 1.135 122.289 121.223 -0.115 0.000 2.343 9 L HA 0.297 4.573 4.340 -0.106 0.000 0.278 9 L C -1.365 175.412 176.870 -0.154 0.000 0.996 9 L CA -1.376 53.389 54.840 -0.125 0.000 0.831 9 L CB 2.307 44.289 42.059 -0.128 0.000 1.232 9 L HN 0.493 8.582 8.230 -0.189 0.028 0.413 10 Q N 6.584 126.320 119.800 -0.106 0.000 2.381 10 Q HA -0.030 4.407 4.340 -0.073 -0.142 0.243 10 Q C -0.953 174.998 176.000 -0.083 0.000 1.154 10 Q CA 0.404 56.163 55.803 -0.073 0.000 0.899 10 Q CB -0.350 28.367 28.738 -0.034 0.000 1.396 10 Q HN 0.540 8.757 8.270 -0.088 0.000 0.485 11 V N 5.073 124.899 119.914 -0.147 0.000 2.407 11 V HA 0.090 4.273 4.120 -0.173 -0.167 0.278 11 V C -1.207 174.857 176.094 -0.050 0.000 1.037 11 V CA -0.715 61.460 62.300 -0.208 0.000 0.900 11 V CB 0.668 32.144 31.823 -0.579 0.000 0.983 11 V HN 0.840 8.827 8.190 -0.162 0.105 0.459 12 H N 9.164 128.212 119.070 -0.035 0.000 2.787 12 H HA 0.498 5.299 4.556 0.087 -0.193 0.275 12 H C -1.177 174.150 175.328 -0.001 0.000 1.183 12 H CA -1.565 54.521 56.048 0.062 0.000 1.290 12 H CB 1.206 31.050 29.762 0.138 0.000 1.438 12 H HN 1.073 9.319 8.280 0.129 0.111 0.487 13 V N 8.122 127.947 119.914 -0.149 0.000 2.350 13 V HA 0.774 5.002 4.120 -0.203 -0.229 0.276 13 V C -2.203 173.813 176.094 -0.130 0.000 1.028 13 V CA -2.305 59.902 62.300 -0.155 0.000 0.860 13 V CB 2.082 33.837 31.823 -0.113 0.000 0.990 13 V HN 0.978 8.935 8.190 -0.231 0.095 0.453 14 Q N 10.215 130.000 119.800 -0.025 0.000 2.294 14 Q HA 0.455 5.108 4.340 0.225 -0.177 0.257 14 Q C -1.743 174.298 176.000 0.070 0.000 0.955 14 Q CA -1.349 54.548 55.803 0.157 0.000 0.936 14 Q CB 1.664 30.614 28.738 0.353 0.000 1.188 14 Q HN 0.782 8.946 8.270 -0.176 0.000 0.420 15 L N 8.387 129.654 121.223 0.073 0.000 2.276 15 L HA 0.548 5.142 4.340 0.140 -0.170 0.286 15 L C -0.825 176.205 176.870 0.267 0.000 1.024 15 L CA -1.222 53.697 54.840 0.133 0.000 0.826 15 L CB 0.628 42.686 42.059 -0.002 0.000 1.211 15 L HN 0.778 8.951 8.230 0.093 0.114 0.422 16 E N 5.105 125.494 120.200 0.315 0.000 2.277 16 E HA 0.460 5.072 4.350 0.163 -0.163 0.274 16 E C -0.668 176.024 176.600 0.154 0.000 1.022 16 E CA -0.964 55.560 56.400 0.207 0.000 0.853 16 E CB 2.469 32.266 29.700 0.160 0.000 1.086 16 E HN 0.851 9.323 8.360 0.374 0.113 0.397 17 K N 4.227 124.634 120.400 0.012 0.000 2.449 17 K HA 0.825 5.272 4.320 -0.264 -0.285 0.257 17 K C -1.489 174.837 176.600 -0.456 0.000 0.989 17 K CA -2.471 53.662 56.287 -0.257 0.000 0.916 17 K CB 0.932 33.272 32.500 -0.267 0.000 1.136 17 K HN 0.151 8.434 8.250 0.055 0.000 0.439 18 V N 4.617 124.300 119.914 -0.385 0.000 2.407 18 V HA 0.096 4.151 4.120 -0.109 0.000 0.278 18 V C -0.906 174.976 176.094 -0.353 0.000 1.037 18 V CA -1.062 61.098 62.300 -0.234 0.000 0.900 18 V CB -0.229 31.557 31.823 -0.060 0.000 0.983 18 V HN 0.169 8.053 8.190 -0.334 0.106 0.459 19 Y N 4.986 125.278 120.300 -0.013 0.000 2.568 19 Y HA 0.253 4.818 4.550 -0.064 -0.054 0.327 19 Y C 0.498 176.363 175.900 -0.057 0.000 1.163 19 Y CA -0.703 57.363 58.100 -0.056 0.000 1.219 19 Y CB 2.334 40.744 38.460 -0.083 0.000 1.308 19 Y HN -0.330 8.063 8.280 0.188 0.000 0.503 20 L N -0.965 120.267 121.223 0.014 0.000 2.083 20 L HA -0.361 4.008 4.340 0.047 0.000 0.209 20 L C 1.402 178.113 176.870 -0.264 0.000 1.083 20 L CA 2.435 57.201 54.840 -0.123 0.000 0.752 20 L CB -0.083 41.795 42.059 -0.301 0.000 0.899 20 L HN 0.309 8.552 8.230 0.023 0.000 0.433 21 D N -3.153 116.960 120.400 -0.478 0.000 2.133 21 D HA -0.290 3.751 4.640 -0.999 0.000 0.192 21 D C 0.833 177.309 176.300 0.294 0.000 1.001 21 D CA 2.366 56.143 54.000 -0.372 0.000 0.844 21 D CB 0.648 41.316 40.800 -0.220 0.000 0.944 21 D HN -0.020 8.120 8.370 -0.345 0.022 0.447 22 G N -3.863 105.094 108.800 0.260 0.000 2.380 22 G HA2 -0.315 3.692 3.960 0.078 0.000 0.197 22 G HA3 -0.315 3.724 3.960 0.132 0.000 0.197 22 G C -1.374 173.550 174.900 0.040 0.000 1.001 22 G CA -0.606 44.583 45.100 0.148 0.000 0.668 22 G HN -0.681 7.705 8.290 0.185 0.014 0.483 23 D N 1.258 121.700 120.400 0.070 0.000 2.372 23 D HA -0.043 4.628 4.640 0.052 0.000 0.243 23 D C -1.617 174.842 176.300 0.264 0.000 1.121 23 D CA 0.706 54.759 54.000 0.088 0.000 0.898 23 D CB 1.696 42.502 40.800 0.009 0.000 1.202 23 D HN -0.511 8.041 8.370 0.053 -0.150 0.428 24 V N 2.156 122.213 119.914 0.239 0.000 2.711 24 V HA 0.631 5.223 4.120 0.449 -0.203 0.304 24 V C -1.625 174.616 176.094 0.245 0.000 1.097 24 V CA -2.244 60.222 62.300 0.277 0.000 0.906 24 V CB 3.252 35.152 31.823 0.128 0.000 1.015 24 V HN -0.090 8.194 8.190 0.157 0.000 0.427 25 S N 9.043 124.946 115.700 0.339 0.000 2.448 25 S HA 0.105 4.672 4.470 0.162 0.000 0.279 25 S C -1.017 173.658 174.600 0.125 0.000 1.195 25 S CA -0.556 57.777 58.200 0.222 0.000 1.051 25 S CB 0.047 63.419 63.200 0.287 0.000 0.948 25 S HN -0.087 8.519 8.310 0.494 0.000 0.493 26 I N 6.444 127.052 120.570 0.063 0.000 2.312 26 I HA 0.092 4.305 4.170 0.072 0.000 0.291 26 I C -0.247 175.809 176.117 -0.102 0.000 1.031 26 I CA -1.965 59.341 61.300 0.011 0.000 1.293 26 I CB -0.813 37.185 38.000 -0.003 0.000 1.403 26 I HN 0.388 8.629 8.210 0.052 0.000 0.484 27 E N 8.025 128.202 120.200 -0.039 0.000 2.207 27 E HA 0.320 4.591 4.350 -0.131 0.000 0.270 27 E C -2.165 174.431 176.600 -0.007 0.000 0.927 27 E CA -2.758 53.606 56.400 -0.061 0.000 0.799 27 E CB 3.773 33.500 29.700 0.046 0.000 1.172 27 E HN 0.508 8.902 8.360 0.056 0.000 0.404 28 H N 4.264 123.355 119.070 0.034 0.000 2.708 28 H HA 0.322 4.847 4.556 -0.051 0.000 0.320 28 H C -0.913 174.306 175.328 -0.182 0.000 0.991 28 H CA -0.944 55.084 56.048 -0.033 0.000 1.243 28 H CB 1.577 31.430 29.762 0.151 0.000 1.446 28 H HN 0.328 8.604 8.280 -0.007 0.000 0.502 29 K N 4.813 125.092 120.400 -0.202 0.000 2.270 29 K HA 0.435 4.623 4.320 -0.221 0.000 0.255 29 K C -1.693 174.713 176.600 -0.325 0.000 0.936 29 K CA -1.608 54.531 56.287 -0.246 0.000 0.809 29 K CB 3.393 35.779 32.500 -0.189 0.000 1.131 29 K HN 0.650 8.759 8.250 -0.235 0.000 0.427 30 H N 2.714 121.660 119.070 -0.208 0.000 2.708 30 H HA 0.969 5.694 4.556 -0.181 -0.278 0.320 30 H C -0.628 174.651 175.328 -0.082 0.000 0.991 30 H CA -2.694 53.269 56.048 -0.140 0.000 1.243 30 H CB 1.203 30.953 29.762 -0.021 0.000 1.446 30 H HN 0.459 8.425 8.280 -0.523 0.000 0.502 31 E N 3.451 123.636 120.200 -0.026 0.000 2.317 31 E HA 0.397 4.712 4.350 -0.058 0.000 0.270 31 E C -1.137 175.410 176.600 -0.088 0.000 0.885 31 E CA -2.009 54.360 56.400 -0.053 0.000 0.760 31 E CB 3.703 33.387 29.700 -0.026 0.000 1.227 31 E HN 0.547 8.887 8.360 -0.033 0.000 0.434 32 K N 3.761 124.086 120.400 -0.127 0.000 2.227 32 K HA 0.698 5.136 4.320 -0.194 -0.235 0.280 32 K C -0.491 175.885 176.600 -0.373 0.000 1.041 32 K CA -0.697 55.457 56.287 -0.222 0.000 0.905 32 K CB 1.148 33.523 32.500 -0.208 0.000 1.068 32 K HN 0.399 8.584 8.250 -0.108 0.000 0.470 33 V N 1.782 121.464 119.914 -0.387 0.000 2.735 33 V HA 0.390 4.179 4.120 -0.552 0.000 0.310 33 V C -1.412 174.454 176.094 -0.380 0.000 1.061 33 V CA -2.396 59.656 62.300 -0.413 0.000 0.913 33 V CB 3.127 34.822 31.823 -0.215 0.000 1.005 33 V HN 0.323 8.274 8.190 -0.310 0.053 0.428 34 F N 4.016 123.949 119.950 -0.029 0.000 2.274 34 F HA 0.135 4.665 4.527 0.005 0.000 0.288 34 F C -0.032 175.734 175.800 -0.056 0.000 1.069 34 F CA 1.067 59.050 58.000 -0.028 0.000 1.343 34 F CB 0.049 39.023 39.000 -0.044 0.000 1.089 34 F HN 0.585 8.690 8.300 -0.326 0.000 0.517 35 S N -0.576 115.187 115.700 0.106 0.000 2.438 35 S HA 0.357 4.866 4.470 -0.016 -0.049 0.316 35 S C 0.201 174.781 174.600 -0.033 0.000 1.084 35 S CA -0.579 57.630 58.200 0.015 0.000 1.107 35 S CB 0.209 63.418 63.200 0.015 0.000 0.981 35 S HN -0.306 8.081 8.310 0.128 0.000 0.466 36 M N 6.958 126.512 119.600 -0.076 0.000 2.279 36 M HA -0.412 3.846 4.480 -0.370 0.000 0.264 36 M C 1.332 177.477 176.300 -0.258 0.000 1.062 36 M CA 3.939 59.086 55.300 -0.254 0.000 1.099 36 M CB -0.322 32.178 32.600 -0.166 0.000 1.394 36 M HN 0.093 8.439 8.290 -0.040 -0.080 0.426 37 D N -0.363 120.075 120.400 0.064 0.000 2.178 37 D HA -0.348 4.627 4.640 0.559 0.000 0.201 37 D C 1.377 177.767 176.300 0.150 0.000 0.980 37 D CA 4.248 58.393 54.000 0.242 0.000 0.842 37 D CB -0.064 40.848 40.800 0.186 0.000 0.948 37 D HN 0.318 9.103 8.370 0.057 -0.380 0.472 38 D N -1.154 119.282 120.400 0.059 0.000 2.194 38 D HA -0.227 4.439 4.640 0.043 0.000 0.204 38 D C 1.811 178.114 176.300 0.005 0.000 0.964 38 D CA 2.652 56.673 54.000 0.036 0.000 0.846 38 D CB 0.317 41.133 40.800 0.028 0.000 0.962 38 D HN -0.587 7.665 8.370 0.035 0.139 0.490 39 F N 2.571 122.401 119.950 -0.200 0.000 2.134 39 F HA -0.323 4.115 4.527 -0.149 0.000 0.299 39 F C 1.083 176.818 175.800 -0.108 0.000 1.097 39 F CA 3.538 61.390 58.000 -0.247 0.000 1.264 39 F CB 0.070 38.770 39.000 -0.501 0.000 1.001 39 F HN -0.744 7.482 8.300 0.027 0.091 0.479 40 W N -2.343 119.108 121.300 0.251 0.000 2.363 40 W HA -0.575 4.226 4.660 0.234 0.000 0.296 40 W C 1.570 178.099 176.519 0.017 0.000 1.212 40 W CA 2.326 59.780 57.345 0.181 0.000 1.260 40 W CB -0.086 29.508 29.460 0.223 0.000 1.131 40 W HN 0.336 8.356 8.180 -0.092 0.105 0.530 41 A N -3.129 119.801 122.820 0.184 0.000 1.969 41 A HA -0.305 4.072 4.320 0.095 0.000 0.218 41 A C 1.002 178.528 177.584 -0.097 0.000 1.169 41 A CA 2.086 54.157 52.037 0.057 0.000 0.635 41 A CB -0.842 18.182 19.000 0.040 0.000 0.810 41 A HN -0.302 7.874 8.150 0.195 0.091 0.445 42 A N -2.186 120.483 122.820 -0.251 0.000 1.898 42 A HA -0.138 3.938 4.320 -0.406 0.000 0.216 42 A C 1.303 178.403 177.584 -0.808 0.000 1.181 42 A CA 2.424 54.127 52.037 -0.557 0.000 0.620 42 A CB 0.359 18.904 19.000 -0.757 0.000 0.819 42 A HN -0.377 7.530 8.150 -0.197 0.124 0.442 43 Y N -5.346 114.619 120.300 -0.558 0.000 2.636 43 Y HA 0.053 4.360 4.550 -0.405 0.000 0.260 43 Y C 1.030 176.749 175.900 -0.302 0.000 1.177 43 Y CA -1.196 56.447 58.100 -0.762 0.000 1.209 43 Y CB -0.486 36.762 38.460 -2.020 0.000 1.166 43 Y HN -0.495 7.513 8.280 -0.454 0.000 0.531 44 A N 0.888 123.727 122.820 0.032 0.000 1.948 44 A HA -0.320 4.159 4.320 0.253 -0.007 0.220 44 A C 0.800 178.492 177.584 0.180 0.000 1.177 44 A CA 2.732 54.863 52.037 0.158 0.000 0.636 44 A CB -0.615 18.447 19.000 0.104 0.000 0.815 44 A HN -0.619 7.322 8.150 -0.044 0.182 0.449 45 G N -3.915 104.978 108.800 0.155 0.000 2.403 45 G HA2 -0.129 3.841 3.960 0.017 0.000 0.216 45 G HA3 -0.129 3.870 3.960 0.065 0.000 0.216 45 G C 0.437 175.419 174.900 0.137 0.000 1.154 45 G CA -0.393 44.763 45.100 0.093 0.000 0.784 45 G HN 0.107 8.456 8.290 0.137 0.024 0.538 46 W N 1.000 122.308 121.300 0.015 0.000 2.137 46 W HA -0.088 4.702 4.660 0.097 -0.071 0.344 46 W C 0.266 176.988 176.519 0.339 0.000 1.286 46 W CA 0.270 57.695 57.345 0.134 0.000 1.240 46 W CB -0.066 29.422 29.460 0.045 0.000 1.141 46 W HN -0.710 7.740 8.180 0.613 0.098 0.579 47 T N 3.527 118.391 114.554 0.517 0.000 2.729 47 T HA 0.083 4.601 4.350 0.281 0.000 0.296 47 T C -0.584 174.302 174.700 0.310 0.000 0.928 47 T CA 0.510 62.815 62.100 0.341 0.000 1.045 47 T CB 0.337 69.315 68.868 0.183 0.000 0.902 47 T HN 0.911 9.311 8.240 0.437 0.102 0.500 48 L N 9.393 130.673 121.223 0.095 0.000 2.385 48 L HA -0.054 3.822 4.340 -0.970 -0.119 0.281 48 L C -0.929 175.815 176.870 -0.211 0.000 1.106 48 L CA 0.602 55.195 54.840 -0.411 0.000 0.856 48 L CB -0.717 41.085 42.059 -0.428 0.000 1.186 48 L HN 0.624 8.963 8.230 0.182 0.000 0.453 49 V N 8.084 127.878 119.914 -0.200 0.000 2.500 49 V HA -0.054 4.035 4.120 -0.051 0.000 0.243 49 V C -0.605 175.432 176.094 -0.095 0.000 1.039 49 V CA 2.171 64.421 62.300 -0.085 0.000 1.053 49 V CB 1.051 32.865 31.823 -0.013 0.000 0.695 49 V HN 0.787 8.804 8.190 -0.289 0.000 0.463 50 E N -4.110 116.006 120.200 -0.141 0.000 2.401 50 E HA 0.314 4.610 4.350 -0.090 0.000 0.280 50 E C -2.500 174.020 176.600 -0.132 0.000 1.039 50 E CA -1.094 55.252 56.400 -0.090 0.000 0.814 50 E CB 2.466 32.175 29.700 0.014 0.000 1.275 50 E HN -0.608 7.624 8.360 -0.214 0.000 0.448 51 Q N -0.571 119.192 119.800 -0.062 0.000 2.309 51 Q HA 0.619 5.058 4.340 -0.059 -0.134 0.273 51 Q C -1.418 174.618 176.000 0.060 0.000 1.040 51 Q CA -1.064 54.734 55.803 -0.008 0.000 0.834 51 Q CB 4.049 32.822 28.738 0.059 0.000 1.345 51 Q HN 0.286 8.530 8.270 -0.044 0.000 0.414 52 K N 0.468 120.932 120.400 0.106 0.000 2.443 52 K HA 0.447 4.816 4.320 0.083 0.000 0.251 52 K C -1.146 175.515 176.600 0.101 0.000 0.972 52 K CA -2.422 53.932 56.287 0.112 0.000 0.833 52 K CB 2.866 35.453 32.500 0.144 0.000 1.317 52 K HN 0.910 9.222 8.250 0.103 0.000 0.441 53 K N 2.424 122.870 120.400 0.076 0.000 2.351 53 K HA -0.271 4.083 4.320 0.057 0.000 0.287 53 K C 0.546 177.173 176.600 0.045 0.000 1.068 53 K CA 1.549 57.871 56.287 0.057 0.000 0.998 53 K CB -1.640 30.890 32.500 0.050 0.000 0.968 53 K HN 0.345 8.635 8.250 0.067 0.000 0.464 54 G N 4.819 113.635 108.800 0.027 0.000 2.541 54 G HA2 -0.302 3.683 3.960 0.040 0.000 0.201 54 G HA3 -0.302 3.651 3.960 -0.013 0.000 0.201 54 G C -2.521 172.435 174.900 0.094 0.000 1.026 54 G CA -0.058 45.060 45.100 0.030 0.000 0.687 54 G HN 0.116 8.407 8.290 0.001 0.000 0.492 55 Y N 3.374 123.664 120.300 -0.017 0.000 2.406 55 Y HA 0.843 5.609 4.550 0.053 -0.184 0.340 55 Y C -2.667 173.251 175.900 0.031 0.000 0.975 55 Y CA -1.571 56.542 58.100 0.022 0.000 1.056 55 Y CB 3.053 41.520 38.460 0.012 0.000 1.210 55 Y HN -0.579 7.815 8.280 0.190 0.000 0.448 56 V N 6.116 125.687 119.914 -0.572 0.000 2.656 56 V HA 0.306 4.294 4.120 -0.383 -0.098 0.307 56 V C -2.588 173.097 176.094 -0.682 0.000 1.051 56 V CA -1.750 60.273 62.300 -0.461 0.000 0.893 56 V CB 4.128 35.940 31.823 -0.019 0.000 0.999 56 V HN 0.928 8.717 8.190 -0.472 0.117 0.426 57 L N 6.948 127.835 121.223 -0.559 0.000 2.319 57 L HA 0.605 4.926 4.340 -0.270 -0.143 0.281 57 L C -2.638 174.073 176.870 -0.264 0.000 1.005 57 L CA -1.403 53.238 54.840 -0.332 0.000 0.828 57 L CB 2.190 44.151 42.059 -0.163 0.000 1.227 57 L HN 0.915 8.761 8.230 -0.460 0.108 0.415 58 F N 6.673 126.593 119.950 -0.051 0.000 2.561 58 F HA 0.978 5.794 4.527 0.122 -0.215 0.321 58 F C -1.202 174.743 175.800 0.241 0.000 1.065 58 F CA -1.981 56.064 58.000 0.075 0.000 0.934 58 F CB 4.899 43.848 39.000 -0.086 0.000 1.215 58 F HN 1.072 9.424 8.300 0.087 0.000 0.471 59 R N -1.354 119.494 120.500 0.579 0.000 2.686 59 R HA 0.651 5.516 4.340 0.477 -0.238 0.283 59 R C -2.065 174.442 176.300 0.344 0.000 0.978 59 R CA -1.556 54.803 56.100 0.431 0.000 0.897 59 R CB 3.593 34.014 30.300 0.202 0.000 1.192 59 R HN 0.963 9.481 8.270 0.591 0.106 0.457 60 K N 3.085 123.498 120.400 0.022 0.000 2.426 60 K HA 0.446 4.563 4.320 -0.339 0.000 0.254 60 K C -2.186 174.214 176.600 -0.334 0.000 0.936 60 K CA -1.365 54.655 56.287 -0.445 0.000 0.801 60 K CB 3.457 35.113 32.500 -1.407 0.000 1.139 60 K HN 0.891 9.079 8.250 0.086 0.114 0.424 61 Q N 3.045 122.686 119.800 -0.265 0.000 2.387 61 Q HA 0.684 4.989 4.340 -0.330 -0.163 0.273 61 Q C -1.549 174.318 176.000 -0.221 0.000 1.089 61 Q CA -1.728 53.931 55.803 -0.240 0.000 0.824 61 Q CB 2.987 31.645 28.738 -0.134 0.000 1.367 61 Q HN 0.158 8.285 8.270 -0.240 0.000 0.443 62 M N 0.520 119.988 119.600 -0.219 0.000 2.796 62 M HA 0.335 4.736 4.480 -0.131 0.000 0.303 62 M C -0.498 175.759 176.300 -0.073 0.000 1.240 62 M CA -1.653 53.563 55.300 -0.141 0.000 0.831 62 M CB 2.877 35.401 32.600 -0.127 0.000 1.750 62 M HN 0.464 8.588 8.290 -0.275 0.000 0.484 63 D N -1.863 118.511 120.400 -0.044 0.000 2.395 63 D HA -0.097 4.531 4.640 -0.020 0.000 0.226 63 D C -1.307 174.984 176.300 -0.014 0.000 1.146 63 D CA 0.159 54.145 54.000 -0.023 0.000 0.830 63 D CB -0.464 40.324 40.800 -0.019 0.000 0.958 63 D HN 0.073 8.414 8.370 -0.048 0.000 0.501 64 D N -2.340 118.065 120.400 0.009 0.000 2.272 64 D HA 0.114 4.744 4.640 -0.015 0.000 0.247 64 D C 0.757 177.075 176.300 0.031 0.000 0.990 64 D CA -1.882 52.132 54.000 0.024 0.000 0.931 64 D CB 3.406 44.245 40.800 0.064 0.000 1.195 64 D HN -0.843 7.418 8.370 0.013 0.117 0.477 65 I N -5.594 114.926 120.570 -0.083 0.000 3.728 65 I HA 0.099 4.133 4.170 -0.227 0.000 0.307 65 I C -0.811 175.149 176.117 -0.262 0.000 1.276 65 I CA 0.041 61.211 61.300 -0.217 0.000 1.285 65 I CB 0.543 38.318 38.000 -0.376 0.000 1.038 65 I HN 0.118 8.275 8.210 -0.087 0.000 0.445 66 S N -1.214 114.334 115.700 -0.254 0.000 3.052 66 S HA -0.087 4.195 4.470 -0.415 -0.060 0.831 66 S C -1.176 173.273 174.600 -0.252 0.000 0.941 66 S CA -0.094 57.768 58.200 -0.564 0.000 1.352 66 S CB -1.625 60.841 63.200 -1.224 0.000 0.958 66 S HN -0.416 8.220 8.310 -0.059 -0.362 0.243 67 P HA -0.108 4.290 4.420 -0.038 0.000 0.218 67 P C 0.601 177.869 177.300 -0.054 0.000 1.149 67 P CA 2.084 65.143 63.100 -0.068 0.000 0.817 67 P CB 0.115 31.796 31.700 -0.032 0.000 0.785 68 L N -1.521 119.648 121.223 -0.090 0.000 2.156 68 L HA -0.103 4.245 4.340 0.013 0.000 0.208 68 L C 1.171 178.039 176.870 -0.002 0.000 1.095 68 L CA 1.829 56.656 54.840 -0.022 0.000 0.770 68 L CB -0.965 41.088 42.059 -0.009 0.000 0.914 68 L HN -0.288 7.822 8.230 -0.162 0.023 0.439 69 S N -1.600 114.048 115.700 -0.086 0.000 2.442 69 S HA -0.301 4.152 4.470 -0.028 0.000 0.236 69 S C 1.036 175.586 174.600 -0.082 0.000 1.007 69 S CA 3.638 61.785 58.200 -0.088 0.000 0.965 69 S CB -0.076 63.017 63.200 -0.178 0.000 0.773 69 S HN -0.368 7.754 8.310 -0.171 0.085 0.504 70 K N -1.763 118.607 120.400 -0.050 0.000 2.487 70 K HA -0.064 4.133 4.320 -0.206 0.000 0.192 70 K C 0.940 177.684 176.600 0.240 0.000 1.027 70 K CA 1.087 57.385 56.287 0.019 0.000 1.054 70 K CB -0.237 32.314 32.500 0.086 0.000 0.824 70 K HN -0.808 7.288 8.250 -0.049 0.125 0.510 71 V N -2.485 117.530 119.914 0.168 0.000 3.212 71 V HA 0.099 4.374 4.120 0.257 0.000 0.244 71 V C 0.544 176.786 176.094 0.248 0.000 1.151 71 V CA 1.136 63.559 62.300 0.206 0.000 1.119 71 V CB 1.368 33.267 31.823 0.126 0.000 0.838 71 V HN -0.169 7.879 8.190 0.098 0.201 0.470 72 N N 0.941 119.773 118.700 0.220 0.000 2.358 72 N HA -0.059 4.881 4.740 0.334 0.000 0.209 72 N C 0.469 176.204 175.510 0.375 0.000 1.033 72 N CA 1.494 54.725 53.050 0.301 0.000 1.021 72 N CB 2.005 40.632 38.487 0.235 0.000 1.244 72 N HN -0.053 8.340 8.380 0.153 0.079 0.523 73 G N -0.591 108.316 108.800 0.177 0.000 2.198 73 G HA2 -0.335 3.637 3.960 -0.091 0.000 0.257 73 G HA3 -0.335 3.624 3.960 -0.013 -0.006 0.257 73 G C -0.673 174.282 174.900 0.092 0.000 1.042 73 G CA 0.965 46.091 45.100 0.043 0.000 0.791 73 G HN 0.180 8.535 8.290 0.108 0.000 0.502 74 Y N -0.801 119.542 120.300 0.072 0.000 2.417 74 Y HA 0.250 5.087 4.550 0.094 -0.231 0.336 74 Y C -1.251 174.737 175.900 0.146 0.000 0.961 74 Y CA -1.505 56.657 58.100 0.103 0.000 1.215 74 Y CB 0.411 38.938 38.460 0.112 0.000 1.120 74 Y HN -0.529 7.958 8.280 0.344 0.000 0.499 75 I N 4.434 125.127 120.570 0.204 0.000 2.331 75 I HA 0.089 4.432 4.170 0.288 0.000 0.292 75 I C -1.297 174.946 176.117 0.210 0.000 0.998 75 I CA -0.343 61.083 61.300 0.209 0.000 1.267 75 I CB 1.857 39.901 38.000 0.074 0.000 1.386 75 I HN 0.128 8.383 8.210 0.075 0.000 0.476 76 G N 6.061 115.064 108.800 0.338 0.000 2.643 76 G HA2 0.627 4.654 3.960 0.112 0.000 0.305 76 G HA3 0.627 4.856 3.960 0.091 -0.215 0.305 76 G C -2.874 172.176 174.900 0.249 0.000 1.387 76 G CA -1.094 44.134 45.100 0.214 0.000 0.982 76 G HN 0.783 9.355 8.290 0.470 0.000 0.501 77 V N -0.487 119.486 119.914 0.098 0.000 2.630 77 V HA 1.183 5.760 4.120 0.215 -0.329 0.305 77 V C -0.628 175.496 176.094 0.051 0.000 1.046 77 V CA -3.560 58.806 62.300 0.112 0.000 0.934 77 V CB 2.665 34.522 31.823 0.057 0.000 1.003 77 V HN -0.075 8.015 8.190 0.028 0.117 0.451 78 S N 4.015 119.773 115.700 0.097 0.000 2.693 78 S HA 0.163 4.630 4.470 -0.005 0.000 0.276 78 S C 0.782 175.395 174.600 0.022 0.000 1.192 78 S CA -1.449 56.782 58.200 0.051 0.000 0.994 78 S CB 1.176 64.442 63.200 0.110 0.000 1.012 78 S HN -0.272 8.130 8.310 0.153 0.000 0.550 79 D N 0.687 121.088 120.400 0.002 0.000 2.203 79 D HA -0.308 4.317 4.640 -0.025 0.000 0.199 79 D C 0.605 176.901 176.300 -0.008 0.000 0.997 79 D CA 3.166 57.158 54.000 -0.012 0.000 0.863 79 D CB 0.129 40.920 40.800 -0.014 0.000 0.928 79 D HN 0.496 8.866 8.370 -0.000 0.000 0.458 80 N N -4.713 113.993 118.700 0.009 0.000 2.434 80 N HA -0.177 4.562 4.740 -0.002 0.000 0.196 80 N C 0.071 175.592 175.510 0.018 0.000 1.183 80 N CA 0.502 53.557 53.050 0.009 0.000 0.849 80 N CB 0.059 38.553 38.487 0.012 0.000 0.992 80 N HN -0.273 8.076 8.380 0.020 0.043 0.460 81 G N -0.738 108.073 108.800 0.018 0.000 2.225 81 G HA2 -0.440 3.762 3.960 0.020 0.000 0.264 81 G HA3 -0.440 3.524 3.960 0.008 0.000 0.264 81 G C -0.921 174.032 174.900 0.088 0.000 1.060 81 G CA 0.449 45.567 45.100 0.030 0.000 0.833 81 G HN 0.302 8.399 8.290 0.010 0.199 0.498 82 V N 1.629 121.603 119.914 0.100 0.000 2.427 82 V HA 0.088 4.507 4.120 0.141 -0.215 0.268 82 V C 0.215 176.428 176.094 0.197 0.000 1.046 82 V CA 0.224 62.610 62.300 0.144 0.000 0.970 82 V CB -0.133 31.773 31.823 0.139 0.000 1.001 82 V HN -0.683 7.545 8.190 0.081 0.011 0.476 83 I N 7.428 128.139 120.570 0.235 0.000 3.702 83 I HA -0.120 4.164 4.170 0.191 0.000 0.305 83 I C -1.058 175.275 176.117 0.360 0.000 1.346 83 I CA -1.644 59.812 61.300 0.261 0.000 1.258 83 I CB -3.400 34.752 38.000 0.254 0.000 1.121 83 I HN 0.315 8.674 8.210 0.248 0.000 0.437 84 S N 1.851 117.734 115.700 0.306 0.000 2.616 84 S HA 0.424 5.234 4.470 0.203 -0.218 0.277 84 S C -0.080 174.654 174.600 0.223 0.000 1.234 84 S CA 0.099 58.409 58.200 0.183 0.000 1.028 84 S CB 2.092 65.242 63.200 -0.084 0.000 0.988 84 S HN -0.464 7.967 8.310 0.323 0.073 0.522 85 T N 0.113 114.734 114.554 0.111 0.000 2.909 85 T HA 0.347 4.979 4.350 0.329 -0.084 0.286 85 T C -0.927 173.716 174.700 -0.095 0.000 1.002 85 T CA -0.786 61.409 62.100 0.158 0.000 1.074 85 T CB 0.937 69.921 68.868 0.192 0.000 0.984 85 T HN 0.274 8.844 8.240 0.066 -0.290 0.495 86 F N -0.264 119.703 119.950 0.027 0.000 2.613 86 F HA 0.415 4.924 4.527 -0.030 0.000 0.314 86 F C 0.030 175.773 175.800 -0.096 0.000 1.075 86 F CA -1.273 56.719 58.000 -0.013 0.000 0.945 86 F CB 4.820 43.851 39.000 0.053 0.000 1.310 86 F HN 0.330 8.854 8.300 0.373 0.000 0.467 87 H N 2.004 121.193 119.070 0.200 0.000 2.820 87 H HA 0.040 4.799 4.556 0.050 -0.173 0.278 87 H C 0.147 175.425 175.328 -0.083 0.000 1.142 87 H CA 0.970 57.048 56.048 0.049 0.000 1.346 87 H CB -0.289 29.486 29.762 0.021 0.000 1.438 87 H HN 0.684 9.137 8.280 0.289 0.000 0.473 88 G N 5.476 114.103 108.800 -0.289 0.000 2.632 88 G HA2 -0.424 3.308 3.960 -0.380 0.000 0.224 88 G HA3 -0.424 2.587 3.960 -1.581 0.000 0.224 88 G C -1.550 173.097 174.900 -0.421 0.000 1.341 88 G CA -0.432 44.241 45.100 -0.712 0.000 0.880 88 G HN 0.128 8.524 8.290 -0.302 -0.286 0.566 89 R N 0.875 121.231 120.500 -0.240 0.000 2.486 89 R HA -0.036 4.523 4.340 0.089 -0.165 0.303 89 R C -0.919 175.306 176.300 -0.125 0.000 0.958 89 R CA -1.604 54.468 56.100 -0.047 0.000 1.077 89 R CB -0.714 29.566 30.300 -0.033 0.000 0.921 89 R HN 0.110 8.219 8.270 -0.269 0.000 0.406 90 P HA -0.026 3.674 4.420 -1.199 0.000 0.268 90 P C -1.140 175.839 177.300 -0.535 0.000 1.485 90 P CA -0.307 62.300 63.100 -0.821 0.000 1.102 90 P CB -0.593 30.524 31.700 -0.971 0.000 1.501 91 E N 2.433 122.423 120.200 -0.350 0.000 2.429 91 E HA 0.363 4.611 4.350 -0.170 0.000 0.276 91 E C -0.933 175.634 176.600 -0.056 0.000 0.953 91 E CA -3.054 53.249 56.400 -0.162 0.000 0.787 91 E CB 0.071 29.719 29.700 -0.087 0.000 1.307 91 E HN -0.734 7.447 8.360 -0.299 0.000 0.458 92 P HA -0.078 4.390 4.420 0.079 0.000 0.225 92 P C -0.802 176.529 177.300 0.051 0.000 1.148 92 P CA 1.617 64.741 63.100 0.041 0.000 0.779 92 P CB 0.072 31.787 31.700 0.024 0.000 0.780 93 A N -3.886 118.952 122.820 0.031 0.000 2.208 93 A HA 0.037 4.378 4.320 0.034 0.000 0.209 93 A C -0.015 177.602 177.584 0.055 0.000 1.161 93 A CA 0.183 52.240 52.037 0.033 0.000 0.782 93 A CB -0.093 18.916 19.000 0.014 0.000 0.816 93 A HN -0.012 8.093 8.150 0.010 0.051 0.477 94 S N -2.200 113.553 115.700 0.089 0.000 2.768 94 S HA 0.154 4.694 4.470 0.116 0.000 0.300 94 S C -2.120 172.617 174.600 0.229 0.000 1.122 94 S CA -1.449 56.845 58.200 0.156 0.000 0.995 94 S CB 1.258 64.570 63.200 0.188 0.000 1.195 94 S HN -0.330 7.828 8.310 0.078 0.198 0.547 95 E N -1.539 118.815 120.200 0.258 0.000 2.238 95 E HA 0.433 4.883 4.350 0.167 0.000 0.267 95 E C -2.570 174.041 176.600 0.019 0.000 0.887 95 E CA -3.771 52.726 56.400 0.163 0.000 0.769 95 E CB 1.270 31.022 29.700 0.087 0.000 1.187 95 E HN 0.191 8.717 8.360 0.277 0.000 0.416 96 P HA 0.181 3.591 4.420 -1.683 0.000 0.282 96 P C -0.895 176.168 177.300 -0.394 0.000 1.262 96 P CA -0.870 61.797 63.100 -0.722 0.000 0.773 96 P CB 0.672 32.098 31.700 -0.458 0.000 0.879 97 I N 3.587 123.901 120.570 -0.426 0.000 2.252 97 I HA -0.281 3.820 4.170 -0.115 0.000 0.245 97 I C 0.372 176.371 176.117 -0.198 0.000 1.102 97 I CA 2.250 63.421 61.300 -0.215 0.000 1.385 97 I CB 0.495 38.377 38.000 -0.197 0.000 1.064 97 I HN 0.455 8.270 8.210 -0.658 0.000 0.414 98 Q N -4.339 115.295 119.800 -0.276 0.000 2.833 98 Q HA 0.165 4.380 4.340 -0.209 0.000 0.340 98 Q C -2.358 173.467 176.000 -0.292 0.000 0.800 98 Q CA -1.102 54.529 55.803 -0.286 0.000 0.821 98 Q CB 1.944 30.439 28.738 -0.404 0.000 1.340 98 Q HN -0.504 7.561 8.270 -0.342 0.000 0.515 99 S N -0.958 114.566 115.700 -0.294 0.000 2.720 99 S HA 0.375 4.764 4.470 -0.134 0.000 0.278 99 S C -0.933 173.583 174.600 -0.141 0.000 1.172 99 S CA -0.774 57.327 58.200 -0.165 0.000 1.019 99 S CB 0.482 63.639 63.200 -0.072 0.000 1.049 99 S HN -0.084 8.035 8.310 -0.318 0.000 0.483 100 F N 7.687 127.695 119.950 0.097 0.000 2.092 100 F HA -0.079 4.533 4.527 0.142 0.000 0.286 100 F C -0.788 175.155 175.800 0.239 0.000 1.116 100 F CA 1.902 59.998 58.000 0.159 0.000 1.185 100 F CB 0.573 39.673 39.000 0.167 0.000 1.034 100 F HN 0.570 8.979 8.300 0.181 0.000 0.479 101 F N -5.125 114.978 119.950 0.255 0.000 2.745 101 F HA 0.201 4.802 4.527 0.124 0.000 0.316 101 F C -2.426 173.442 175.800 0.113 0.000 1.155 101 F CA -0.897 57.194 58.000 0.151 0.000 0.937 101 F CB 2.807 41.888 39.000 0.136 0.000 1.361 101 F HN -0.807 7.787 8.300 0.490 0.000 0.472 102 Q N 0.388 120.204 119.800 0.027 0.000 2.375 102 Q HA 0.773 5.388 4.340 0.140 -0.191 0.271 102 Q C -1.401 174.716 176.000 0.196 0.000 1.074 102 Q CA -1.712 54.138 55.803 0.079 0.000 0.808 102 Q CB 3.969 32.679 28.738 -0.046 0.000 1.327 102 Q HN 0.173 8.107 8.270 -0.560 0.000 0.441 103 I N -5.228 115.437 120.570 0.158 0.000 3.095 103 I HA 0.465 4.894 4.170 0.192 -0.144 0.310 103 I C -1.572 174.557 176.117 0.020 0.000 1.196 103 I CA -2.715 58.671 61.300 0.143 0.000 0.985 103 I CB 4.008 42.105 38.000 0.163 0.000 1.250 103 I HN -0.521 7.631 8.210 0.106 0.121 0.446 104 D N 2.501 122.895 120.400 -0.012 0.000 2.325 104 D HA 0.262 4.878 4.640 -0.041 0.000 0.251 104 D C 0.309 176.509 176.300 -0.166 0.000 1.196 104 D CA 0.288 54.252 54.000 -0.060 0.000 0.866 104 D CB 1.172 41.959 40.800 -0.021 0.000 1.101 104 D HN 0.458 8.720 8.370 0.036 0.130 0.476 105 L N 3.454 124.593 121.223 -0.140 0.000 2.217 105 L HA -0.295 3.880 4.340 -0.275 0.000 0.211 105 L C 1.087 177.866 176.870 -0.151 0.000 1.107 105 L CA 2.094 56.827 54.840 -0.179 0.000 0.783 105 L CB -0.163 41.823 42.059 -0.121 0.000 0.919 105 L HN 0.359 8.535 8.230 -0.090 0.000 0.442 106 E N -4.944 115.197 120.200 -0.098 0.000 2.268 106 E HA -0.291 4.020 4.350 -0.065 0.000 0.195 106 E C 0.578 177.145 176.600 -0.056 0.000 0.995 106 E CA 1.769 58.130 56.400 -0.065 0.000 0.836 106 E CB -0.394 29.284 29.700 -0.037 0.000 0.763 106 E HN 0.187 8.480 8.360 -0.082 0.018 0.491 107 R N -1.829 118.624 120.500 -0.078 0.000 2.280 107 R HA -0.039 4.314 4.340 0.021 0.000 0.195 107 R C 0.339 176.599 176.300 -0.067 0.000 0.935 107 R CA 0.094 56.181 56.100 -0.022 0.000 1.033 107 R CB 0.255 30.580 30.300 0.041 0.000 0.964 107 R HN -0.795 7.245 8.270 -0.111 0.164 0.489 108 L N -0.258 120.771 121.223 -0.324 0.000 2.482 108 L HA -0.171 3.678 4.340 -0.818 0.000 0.273 108 L C 0.034 176.877 176.870 -0.045 0.000 1.228 108 L CA 0.637 55.224 54.840 -0.422 0.000 0.827 108 L CB 0.811 42.609 42.059 -0.436 0.000 1.099 108 L HN -0.655 7.213 8.230 -0.314 0.174 0.494 109 E N 2.277 122.534 120.200 0.095 0.000 2.344 109 E HA -0.056 4.349 4.350 0.092 0.000 0.270 109 E C 0.879 177.491 176.600 0.021 0.000 1.021 109 E CA 0.114 56.574 56.400 0.100 0.000 0.887 109 E CB 0.620 30.420 29.700 0.167 0.000 0.997 109 E HN -0.326 8.170 8.360 0.225 0.000 0.429 110 S N 4.877 120.576 115.700 -0.001 0.000 2.372 110 S HA -0.392 4.005 4.470 -0.122 0.000 0.227 110 S C 1.413 175.903 174.600 -0.184 0.000 1.044 110 S CA 4.261 62.392 58.200 -0.115 0.000 1.050 110 S CB -0.194 62.909 63.200 -0.162 0.000 0.901 110 S HN 0.688 9.018 8.310 0.033 0.000 0.447 111 H N -1.590 117.469 119.070 -0.019 0.000 2.529 111 H HA -0.080 4.461 4.556 -0.026 0.000 0.277 111 H C 1.964 177.267 175.328 -0.041 0.000 0.999 111 H CA 2.147 58.181 56.048 -0.024 0.000 1.256 111 H CB -0.300 29.455 29.762 -0.012 0.000 1.402 111 H HN 0.145 8.524 8.280 0.186 0.013 0.566 112 M N -0.188 119.430 119.600 0.031 0.000 2.077 112 M HA -0.325 4.127 4.480 -0.047 0.000 0.261 112 M C 2.066 178.319 176.300 -0.079 0.000 1.070 112 M CA 2.842 58.112 55.300 -0.050 0.000 1.125 112 M CB -0.677 31.863 32.600 -0.100 0.000 1.339 112 M HN -0.152 8.012 8.290 0.045 0.152 0.409 113 Q N -1.619 118.121 119.800 -0.099 0.000 2.084 113 Q HA -0.391 3.885 4.340 -0.106 0.000 0.202 113 Q C 2.614 178.566 176.000 -0.080 0.000 0.978 113 Q CA 3.078 58.818 55.803 -0.105 0.000 0.844 113 Q CB -0.792 27.872 28.738 -0.124 0.000 0.898 113 Q HN -0.440 7.770 8.270 -0.101 0.000 0.426 114 K N -1.252 119.098 120.400 -0.083 0.000 2.103 114 K HA -0.356 3.922 4.320 -0.070 0.000 0.207 114 K C 2.578 179.157 176.600 -0.034 0.000 1.048 114 K CA 2.410 58.657 56.287 -0.066 0.000 0.930 114 K CB -0.861 31.587 32.500 -0.087 0.000 0.716 114 K HN -0.424 7.764 8.250 -0.103 0.000 0.444 115 N N -0.811 117.875 118.700 -0.023 0.000 2.166 115 N HA -0.199 4.534 4.740 -0.012 0.000 0.186 115 N C 2.128 177.618 175.510 -0.034 0.000 1.019 115 N CA 2.668 55.705 53.050 -0.022 0.000 0.856 115 N CB -0.267 38.206 38.487 -0.024 0.000 0.993 115 N HN -0.629 7.727 8.380 -0.023 0.011 0.426 116 L N -0.714 120.485 121.223 -0.040 0.000 2.217 116 L HA -0.162 4.166 4.340 -0.019 0.000 0.211 116 L C 2.674 179.527 176.870 -0.028 0.000 1.107 116 L CA 2.481 57.304 54.840 -0.029 0.000 0.783 116 L CB -0.315 41.723 42.059 -0.035 0.000 0.919 116 L HN -0.548 7.550 8.230 -0.049 0.103 0.442 117 L N -2.651 118.548 121.223 -0.041 0.000 2.056 117 L HA -0.192 4.109 4.340 -0.065 0.000 0.207 117 L C 1.614 178.457 176.870 -0.045 0.000 1.078 117 L CA 2.155 56.964 54.840 -0.052 0.000 0.749 117 L CB 0.006 42.034 42.059 -0.051 0.000 0.901 117 L HN 0.039 8.110 8.230 -0.044 0.133 0.433 118 K N -5.927 114.464 120.400 -0.016 0.000 2.379 118 K HA 0.002 4.324 4.320 0.003 0.000 0.194 118 K C 0.267 176.917 176.600 0.083 0.000 1.031 118 K CA -0.519 55.780 56.287 0.019 0.000 1.037 118 K CB 1.851 34.369 32.500 0.031 0.000 0.824 118 K HN -0.586 7.654 8.250 -0.017 0.000 0.516 119 G N 0.275 109.103 108.800 0.048 0.000 2.907 119 G HA2 -0.305 3.859 3.960 0.340 0.000 0.686 119 G HA3 -0.305 3.950 3.960 0.074 -0.250 0.686 119 G C -1.765 173.033 174.900 -0.170 0.000 1.115 119 G CA -0.642 44.509 45.100 0.085 0.000 0.760 119 G HN -0.348 7.860 8.290 0.005 0.086 0.620 120 I N 1.792 122.208 120.570 -0.256 0.000 2.533 120 I HA 0.168 4.204 4.170 -0.224 0.000 0.284 120 I C -0.356 175.304 176.117 -0.762 0.000 1.109 120 I CA -3.764 57.339 61.300 -0.328 0.000 1.412 120 I CB -1.073 36.827 38.000 -0.167 0.000 1.396 120 I HN -0.484 7.654 8.210 -0.120 0.000 0.543 121 P HA -0.125 3.743 4.420 -0.921 0.000 0.226 121 P C -1.312 175.938 177.300 -0.083 0.000 1.153 121 P CA 0.988 63.808 63.100 -0.467 0.000 0.777 121 P CB 0.291 31.935 31.700 -0.094 0.000 0.794 122 F N -3.937 115.887 119.950 -0.209 0.000 2.725 122 F HA -0.006 4.520 4.527 -0.002 0.000 0.311 122 F C -2.697 173.089 175.800 -0.023 0.000 1.121 122 F CA -0.235 57.734 58.000 -0.052 0.000 0.978 122 F CB 2.484 41.477 39.000 -0.012 0.000 1.274 122 F HN -0.793 7.371 8.300 -0.105 0.073 0.440 123 R N 2.700 122.757 120.500 -0.738 0.000 2.584 123 R HA 0.369 4.568 4.340 -0.235 0.000 0.276 123 R C -1.745 174.159 176.300 -0.660 0.000 1.046 123 R CA -2.080 53.752 56.100 -0.447 0.000 0.906 123 R CB 4.911 35.147 30.300 -0.106 0.000 1.215 123 R HN 0.525 8.068 8.270 -1.212 0.000 0.449 124 T N 2.877 117.238 114.554 -0.321 0.000 2.923 124 T HA 0.279 4.462 4.350 -0.278 0.000 0.281 124 T C 0.856 175.524 174.700 -0.052 0.000 0.995 124 T CA -1.640 60.351 62.100 -0.183 0.000 0.985 124 T CB 1.990 70.849 68.868 -0.015 0.000 1.114 124 T HN 0.034 8.394 8.240 -0.161 -0.217 0.548 125 K N 2.387 122.768 120.400 -0.033 0.000 2.063 125 K HA -0.338 3.964 4.320 -0.030 0.000 0.208 125 K C 1.876 178.522 176.600 0.078 0.000 1.048 125 K CA 3.866 60.153 56.287 0.000 0.000 0.928 125 K CB -0.652 31.835 32.500 -0.022 0.000 0.713 125 K HN 0.543 8.771 8.250 -0.037 0.000 0.442 126 A N -2.366 120.485 122.820 0.051 0.000 2.067 126 A HA -0.045 4.458 4.320 0.056 -0.150 0.217 126 A C 2.064 179.681 177.584 0.055 0.000 1.156 126 A CA 2.472 54.540 52.037 0.051 0.000 0.683 126 A CB -1.176 17.843 19.000 0.031 0.000 0.808 126 A HN 0.263 8.433 8.150 0.032 0.000 0.455 127 E N -0.776 119.459 120.200 0.058 0.000 2.170 127 E HA -0.240 4.127 4.350 0.029 0.000 0.191 127 E C 2.193 178.820 176.600 0.045 0.000 0.981 127 E CA 2.154 58.578 56.400 0.041 0.000 0.830 127 E CB -0.100 29.618 29.700 0.031 0.000 0.775 127 E HN -0.711 7.544 8.360 0.052 0.136 0.470 128 F N 2.101 122.010 119.950 -0.067 0.000 2.084 128 F HA -0.414 4.071 4.527 -0.070 0.000 0.296 128 F C 0.876 176.634 175.800 -0.071 0.000 1.111 128 F CA 3.786 61.743 58.000 -0.072 0.000 1.224 128 F CB 0.586 39.540 39.000 -0.077 0.000 0.991 128 F HN 0.206 8.538 8.300 0.205 0.091 0.471 129 E N -2.967 117.337 120.200 0.173 0.000 2.268 129 E HA -0.444 3.858 4.350 -0.079 0.000 0.195 129 E C 2.122 178.680 176.600 -0.069 0.000 0.995 129 E CA 2.654 59.073 56.400 0.033 0.000 0.836 129 E CB -0.860 28.906 29.700 0.110 0.000 0.763 129 E HN 0.039 8.584 8.360 0.307 0.000 0.491 130 D N 1.027 121.402 120.400 -0.040 0.000 2.084 130 D HA -0.245 4.562 4.640 -0.030 -0.186 0.196 130 D C 2.046 178.326 176.300 -0.034 0.000 0.985 130 D CA 3.133 57.115 54.000 -0.030 0.000 0.826 130 D CB 0.522 41.322 40.800 -0.000 0.000 0.978 130 D HN -0.504 7.739 8.370 -0.003 0.125 0.456 131 V N 0.621 120.482 119.914 -0.088 0.000 2.427 131 V HA -0.342 3.779 4.120 0.001 0.000 0.248 131 V C 1.284 177.284 176.094 -0.157 0.000 1.051 131 V CA 3.094 65.333 62.300 -0.103 0.000 1.048 131 V CB -0.304 31.425 31.823 -0.157 0.000 0.666 131 V HN -0.391 7.736 8.190 -0.105 0.000 0.456 132 I N 0.295 120.678 120.570 -0.312 0.000 2.252 132 I HA -0.465 3.511 4.170 -0.324 0.000 0.245 132 I C 1.374 177.375 176.117 -0.194 0.000 1.102 132 I CA 3.389 64.479 61.300 -0.349 0.000 1.385 132 I CB -0.322 37.325 38.000 -0.587 0.000 1.064 132 I HN 0.244 8.145 8.210 -0.388 0.076 0.414 133 E N -0.291 119.825 120.200 -0.138 0.000 2.204 133 E HA -0.445 3.821 4.350 -0.140 0.000 0.194 133 E C 2.103 178.656 176.600 -0.079 0.000 0.989 133 E CA 2.969 59.301 56.400 -0.113 0.000 0.824 133 E CB -0.692 28.948 29.700 -0.099 0.000 0.756 133 E HN 0.363 8.524 8.360 -0.138 0.116 0.477 134 H N 0.015 119.003 119.070 -0.136 0.000 2.395 134 H HA -0.293 4.154 4.556 -0.181 0.000 0.299 134 H C 2.086 177.373 175.328 -0.067 0.000 1.070 134 H CA 2.621 58.594 56.048 -0.125 0.000 1.356 134 H CB 0.546 30.271 29.762 -0.061 0.000 1.401 134 H HN -0.635 7.559 8.280 0.051 0.117 0.524 135 M N -2.347 117.344 119.600 0.153 0.000 2.099 135 M HA -0.335 4.394 4.480 0.415 0.000 0.262 135 M C 2.001 178.367 176.300 0.111 0.000 1.067 135 M CA 1.994 57.407 55.300 0.189 0.000 1.124 135 M CB -0.383 32.237 32.600 0.033 0.000 1.353 135 M HN -0.085 8.156 8.290 0.068 0.090 0.410 136 K N -4.063 116.281 120.400 -0.094 0.000 2.362 136 K HA -0.148 3.944 4.320 -0.380 0.000 0.200 136 K C 2.061 178.556 176.600 -0.174 0.000 1.046 136 K CA 2.377 58.509 56.287 -0.257 0.000 0.952 136 K CB -0.839 31.455 32.500 -0.342 0.000 0.753 136 K HN 0.153 8.338 8.250 -0.110 0.000 0.466 137 T N -0.151 114.312 114.554 -0.151 0.000 2.915 137 T HA -0.205 4.035 4.350 -0.183 0.000 0.269 137 T C 0.677 175.245 174.700 -0.220 0.000 1.071 137 T CA 2.833 64.799 62.100 -0.224 0.000 1.132 137 T CB 0.053 68.724 68.868 -0.327 0.000 0.878 137 T HN -0.429 7.585 8.240 -0.120 0.154 0.479 138 Y N -1.463 118.842 120.300 0.008 0.000 2.205 138 Y HA -0.237 4.336 4.550 0.037 0.000 0.292 138 Y C 0.578 176.511 175.900 0.056 0.000 1.119 138 Y CA 2.167 60.291 58.100 0.040 0.000 1.117 138 Y CB 0.664 39.163 38.460 0.064 0.000 1.037 138 Y HN -0.500 7.694 8.280 0.087 0.138 0.510 139 S N -4.029 111.821 115.700 0.249 0.000 3.358 139 S HA -0.367 4.324 4.470 0.368 0.000 0.309 139 S C -0.401 174.458 174.600 0.433 0.000 1.247 139 S CA 1.449 59.832 58.200 0.305 0.000 0.961 139 S CB -0.792 62.454 63.200 0.077 0.000 1.074 139 S HN -0.201 8.264 8.310 0.258 0.000 0.625 140 G N 0.000 108.981 108.800 0.302 0.000 5.446 140 G HA2 0.000 nan 3.960 nan 0.000 0.244 140 G HA3 0.000 4.060 3.960 0.167 0.000 0.244 140 G CA 0.000 45.217 45.100 0.195 0.000 0.502 140 G HN 0.000 8.422 8.290 0.296 0.046 0.925