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 1d7q_8_A DATA FIRST_RESID 15 DATA SEQUENCE PKNKGKGGKN RRRGKNENES EKRELVFKED GQEYAQVIKM LGNGRLEAMC DATA SEQUENCE FDGVKRLCHI RGKLRKKVWI NTSDIILVGL RDYQDNKADV ILKYNADEAR DATA SEQUENCE SLKAYGELPE HAKINETDTF GPGDDDEIQF DDIGDDDEDI DDI 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 15 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 15 P C 0.000 177.300 177.300 -0.000 0.000 1.155 15 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 15 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 16 K N 0.164 120.564 120.400 -0.000 0.000 3.071 16 K HA -0.391 3.929 4.320 0.000 0.000 0.265 16 K C -1.170 175.430 176.600 0.000 0.000 1.060 16 K CA -0.069 56.218 56.287 0.000 0.000 0.767 16 K CB -0.654 31.846 32.500 -0.000 0.000 1.241 16 K HN 0.204 8.454 8.250 -0.000 0.000 0.486 17 N N -0.963 117.737 118.700 0.000 0.000 2.344 17 N HA -0.212 4.528 4.740 0.000 0.000 0.236 17 N C 0.009 175.520 175.510 0.000 0.000 1.279 17 N CA 0.398 53.448 53.050 0.000 0.000 0.882 17 N CB 1.103 39.590 38.487 0.000 0.000 1.110 17 N HN -0.340 8.023 8.380 0.000 0.018 0.436 18 K N 1.203 121.603 120.400 0.000 0.000 2.160 18 K HA -0.315 4.005 4.320 0.000 0.000 0.263 18 K C 0.172 176.773 176.600 0.000 0.000 1.120 18 K CA 1.118 57.405 56.287 0.000 0.000 1.115 18 K CB -1.717 30.784 32.500 0.000 0.000 0.971 18 K HN 0.393 8.644 8.250 0.000 0.000 0.400 19 G N 3.266 112.067 108.800 0.000 0.000 2.302 19 G HA2 -0.153 3.807 3.960 0.001 0.000 0.276 19 G HA3 -0.153 3.807 3.960 0.001 0.000 0.276 19 G C -2.668 172.233 174.900 0.001 0.000 1.316 19 G CA -0.450 44.651 45.100 0.001 0.000 0.988 19 G HN -0.151 8.139 8.290 0.000 0.000 0.479 20 K N 0.693 121.093 120.400 0.001 0.000 2.729 20 K HA 0.178 4.498 4.320 0.001 0.000 0.269 20 K C -1.038 175.563 176.600 0.001 0.000 1.065 20 K CA 0.115 56.403 56.287 0.001 0.000 1.000 20 K CB 0.776 33.277 32.500 0.001 0.000 1.283 20 K HN 0.114 8.364 8.250 0.001 0.000 0.491 21 G N 1.440 110.240 108.800 0.001 0.000 2.435 21 G HA2 -0.139 3.822 3.960 0.001 0.000 0.603 21 G HA3 -0.139 3.822 3.960 0.001 0.000 0.603 21 G C -1.471 173.430 174.900 0.001 0.000 1.496 21 G CA -0.230 44.871 45.100 0.001 0.000 0.896 21 G HN 0.177 8.468 8.290 0.001 0.000 0.657 22 G N 0.203 109.003 108.800 0.001 0.000 2.243 22 G HA2 -0.035 3.925 3.960 0.001 0.000 0.231 22 G HA3 -0.035 3.925 3.960 0.001 0.000 0.231 22 G C -1.497 173.404 174.900 0.000 0.000 2.559 22 G CA -0.398 44.703 45.100 0.001 0.000 1.110 22 G HN -0.248 8.043 8.290 0.001 0.000 0.618 23 K N 2.523 122.923 120.400 0.001 0.000 2.764 23 K HA 0.251 4.571 4.320 0.000 0.000 0.239 23 K C -1.090 175.510 176.600 0.000 0.000 1.048 23 K CA 0.302 56.589 56.287 0.000 0.000 1.057 23 K CB 0.849 33.349 32.500 0.000 0.000 1.251 23 K HN -0.182 8.068 8.250 0.001 0.000 0.524 24 N N 2.968 121.668 118.700 0.000 0.000 2.366 24 N HA 0.113 4.853 4.740 0.000 0.000 0.277 24 N C -0.407 175.103 175.510 -0.000 0.000 1.275 24 N CA -0.272 52.778 53.050 0.000 0.000 0.964 24 N CB 1.033 39.520 38.487 -0.000 0.000 1.167 24 N HN 0.145 8.525 8.380 -0.000 0.000 0.568 25 R N 0.513 121.013 120.500 -0.000 0.000 2.316 25 R HA -0.061 4.278 4.340 -0.001 0.000 0.314 25 R C -0.081 176.219 176.300 -0.001 0.000 1.069 25 R CA 0.332 56.431 56.100 -0.001 0.000 0.959 25 R CB -0.189 30.111 30.300 -0.001 0.000 0.987 25 R HN 0.318 8.588 8.270 -0.000 0.000 0.446 26 R N 5.951 126.450 120.500 -0.001 0.000 2.505 26 R HA 0.181 4.520 4.340 -0.002 0.000 0.284 26 R C -0.286 176.012 176.300 -0.002 0.000 1.324 26 R CA -0.091 56.008 56.100 -0.002 0.000 1.432 26 R CB -0.548 29.750 30.300 -0.002 0.000 1.107 26 R HN 0.531 8.800 8.270 -0.001 0.000 0.587 27 R N 1.879 122.378 120.500 -0.002 0.000 2.144 27 R HA 0.066 4.404 4.340 -0.003 0.000 0.195 27 R C 0.652 176.951 176.300 -0.003 0.000 1.077 27 R CA 0.100 56.198 56.100 -0.003 0.000 1.120 27 R CB 0.763 31.061 30.300 -0.003 0.000 1.060 27 R HN 0.421 8.690 8.270 -0.002 0.000 0.520 28 G N -0.835 107.963 108.800 -0.003 0.000 2.906 28 G HA2 -0.232 3.727 3.960 -0.003 0.000 0.196 28 G HA3 -0.232 3.726 3.960 -0.003 0.000 0.196 28 G C -1.285 173.613 174.900 -0.003 0.000 2.215 28 G CA -0.492 44.606 45.100 -0.003 0.000 1.518 28 G HN 0.360 8.648 8.290 -0.003 0.000 0.495 29 K N 0.809 121.207 120.400 -0.003 0.000 2.428 29 K HA 0.133 4.451 4.320 -0.003 0.000 0.279 29 K C -1.407 175.191 176.600 -0.003 0.000 1.041 29 K CA -1.240 55.045 56.287 -0.003 0.000 0.887 29 K CB 1.334 33.833 32.500 -0.003 0.000 1.535 29 K HN -0.049 8.199 8.250 -0.003 0.000 0.417 30 N N -0.265 118.433 118.700 -0.003 0.000 6.224 30 N HA -0.410 4.328 4.740 -0.003 0.000 0.381 30 N C -1.499 174.009 175.510 -0.004 0.000 0.928 30 N CA 1.377 54.425 53.050 -0.004 0.000 1.356 30 N CB -0.192 38.292 38.487 -0.004 0.000 0.788 30 N HN 0.087 8.465 8.380 -0.003 0.000 0.448 31 E N -4.771 115.427 120.200 -0.004 0.000 2.388 31 E HA -0.023 4.431 4.350 -0.004 -0.107 0.269 31 E C -1.587 175.010 176.600 -0.005 0.000 1.172 31 E CA -0.390 56.007 56.400 -0.004 0.000 0.887 31 E CB 1.259 30.957 29.700 -0.003 0.000 1.544 31 E HN -0.040 8.317 8.360 -0.004 0.000 0.451 32 N N -0.908 117.789 118.700 -0.005 0.000 2.573 32 N HA -0.332 4.405 4.740 -0.005 0.000 0.275 32 N C -1.386 174.120 175.510 -0.007 0.000 1.208 32 N CA 0.729 53.776 53.050 -0.005 0.000 0.688 32 N CB -0.333 38.151 38.487 -0.005 0.000 0.882 32 N HN 0.192 8.569 8.380 -0.004 0.000 0.548 33 E N 2.414 122.610 120.200 -0.007 0.000 4.129 33 E HA 0.111 4.455 4.350 -0.010 0.000 0.222 33 E C -0.803 175.791 176.600 -0.010 0.000 1.179 33 E CA -0.234 56.161 56.400 -0.009 0.000 1.334 33 E CB 0.512 30.206 29.700 -0.009 0.000 1.202 33 E HN 0.035 8.391 8.360 -0.007 0.000 0.428 34 S N 1.013 116.707 115.700 -0.010 0.000 2.204 34 S HA 0.150 4.613 4.470 -0.012 0.000 0.147 34 S C -0.761 173.831 174.600 -0.013 0.000 1.711 34 S CA 0.393 58.587 58.200 -0.011 0.000 1.274 34 S CB 0.206 63.401 63.200 -0.009 0.000 1.257 34 S HN 0.174 8.478 8.310 -0.009 0.000 0.404 35 E N 2.559 122.750 120.200 -0.015 0.000 2.081 35 E HA 0.179 4.520 4.350 -0.015 0.000 0.276 35 E C -1.015 175.572 176.600 -0.021 0.000 0.950 35 E CA -0.108 56.282 56.400 -0.017 0.000 0.776 35 E CB 0.742 30.431 29.700 -0.019 0.000 1.094 35 E HN 0.094 8.445 8.360 -0.016 0.000 0.402 36 K N 2.815 123.203 120.400 -0.020 0.000 2.211 36 K HA 0.284 4.589 4.320 -0.026 0.000 0.237 36 K C -0.964 175.621 176.600 -0.024 0.000 1.002 36 K CA -0.604 55.669 56.287 -0.024 0.000 0.885 36 K CB 1.068 33.554 32.500 -0.025 0.000 1.136 36 K HN 0.256 8.496 8.250 -0.017 0.000 0.448 37 R N -0.728 119.755 120.500 -0.029 0.000 3.229 37 R HA -0.273 4.049 4.340 -0.030 0.000 0.558 37 R C -1.380 174.903 176.300 -0.028 0.000 0.879 37 R CA 0.731 56.815 56.100 -0.026 0.000 1.671 37 R CB 0.092 30.382 30.300 -0.017 0.000 2.047 37 R HN 0.204 8.455 8.270 -0.032 0.000 0.564 38 E N -0.296 119.888 120.200 -0.027 0.000 2.304 38 E HA 0.182 4.501 4.350 -0.052 0.000 0.277 38 E C -1.287 175.287 176.600 -0.044 0.000 0.898 38 E CA -0.401 55.971 56.400 -0.047 0.000 0.764 38 E CB 2.028 31.692 29.700 -0.060 0.000 1.216 38 E HN 0.076 8.424 8.360 -0.019 0.000 0.419 39 L N 5.322 126.497 121.223 -0.079 0.000 2.275 39 L HA 0.211 4.565 4.340 0.023 0.000 0.288 39 L C -0.952 175.711 176.870 -0.344 0.000 1.046 39 L CA -0.092 54.694 54.840 -0.090 0.000 0.805 39 L CB 0.563 42.621 42.059 -0.002 0.000 1.193 39 L HN 0.164 8.337 8.230 -0.096 0.000 0.426 40 V N 5.996 125.737 119.914 -0.290 0.000 2.680 40 V HA 0.218 3.974 4.120 -0.607 0.000 0.309 40 V C -1.380 174.491 176.094 -0.372 0.000 1.052 40 V CA -1.171 60.898 62.300 -0.385 0.000 0.908 40 V CB 2.934 34.688 31.823 -0.115 0.000 1.001 40 V HN 0.142 8.287 8.190 -0.075 0.000 0.431 41 F N 1.186 120.892 119.950 -0.407 0.000 2.572 41 F HA 0.225 4.040 4.527 -1.188 0.000 0.342 41 F C 0.082 175.813 175.800 -0.115 0.000 1.064 41 F CA -3.359 54.290 58.000 -0.584 0.000 1.008 41 F CB 1.547 40.231 39.000 -0.526 0.000 1.303 41 F HN -0.193 7.792 8.300 -0.524 0.000 0.492 42 K N 1.782 122.289 120.400 0.180 0.000 2.494 42 K HA -0.175 4.355 4.320 0.351 0.000 0.273 42 K C -0.871 175.811 176.600 0.136 0.000 0.970 42 K CA 0.784 57.216 56.287 0.242 0.000 0.963 42 K CB 0.384 33.016 32.500 0.220 0.000 0.913 42 K HN 0.367 8.610 8.250 -0.011 0.000 0.502 43 E N 2.658 122.927 120.200 0.115 0.000 2.378 43 E HA 0.266 4.652 4.350 0.059 0.000 0.265 43 E C -1.830 174.808 176.600 0.063 0.000 0.932 43 E CA -2.098 54.343 56.400 0.068 0.000 0.795 43 E CB 3.163 32.889 29.700 0.044 0.000 1.296 43 E HN 0.060 8.500 8.360 0.133 0.000 0.438 44 D N -0.146 120.281 120.400 0.045 0.000 2.493 44 D HA -0.275 4.394 4.640 0.047 0.000 0.240 44 D C 1.223 177.547 176.300 0.041 0.000 1.142 44 D CA 2.967 56.992 54.000 0.041 0.000 0.872 44 D CB 0.136 40.953 40.800 0.030 0.000 1.173 44 D HN 0.214 8.606 8.370 0.037 0.000 0.467 45 G N 3.553 112.380 108.800 0.044 0.000 2.241 45 G HA2 -0.372 3.613 3.960 0.041 0.000 0.244 45 G HA3 -0.372 3.611 3.960 0.037 0.000 0.244 45 G C -1.127 173.803 174.900 0.051 0.000 0.998 45 G CA 0.184 45.309 45.100 0.043 0.000 0.621 45 G HN 0.275 8.593 8.290 0.047 0.000 0.519 46 Q N -0.334 119.502 119.800 0.061 0.000 2.375 46 Q HA 0.321 4.733 4.340 0.057 -0.037 0.271 46 Q C -1.860 174.199 176.000 0.099 0.000 1.074 46 Q CA -0.996 54.848 55.803 0.069 0.000 0.808 46 Q CB 3.405 32.181 28.738 0.065 0.000 1.327 46 Q HN -0.213 8.000 8.270 0.064 0.095 0.441 47 E N 2.404 122.660 120.200 0.094 0.000 2.221 47 E HA 0.357 4.816 4.350 0.183 0.000 0.268 47 E C -1.318 175.383 176.600 0.169 0.000 0.933 47 E CA -2.621 53.856 56.400 0.128 0.000 0.809 47 E CB 3.862 33.595 29.700 0.055 0.000 1.190 47 E HN 0.479 8.877 8.360 0.063 0.000 0.406 48 Y N 3.315 123.686 120.300 0.119 0.000 2.300 48 Y HA 0.561 5.363 4.550 0.245 -0.105 0.328 48 Y C -1.776 174.201 175.900 0.128 0.000 1.270 48 Y CA -1.849 56.361 58.100 0.183 0.000 1.352 48 Y CB 1.193 39.764 38.460 0.184 0.000 1.286 48 Y HN 0.379 8.941 8.280 0.470 0.000 0.536 49 A N -0.726 122.111 122.820 0.028 0.000 2.588 49 A HA 0.299 4.496 4.320 -0.205 0.000 0.290 49 A C -2.752 174.950 177.584 0.197 0.000 1.136 49 A CA -0.806 51.215 52.037 -0.026 0.000 0.681 49 A CB 3.537 22.529 19.000 -0.013 0.000 1.282 49 A HN 0.860 9.066 8.150 0.294 0.120 0.421 50 Q N -2.213 117.717 119.800 0.217 0.000 2.348 50 Q HA 0.735 5.383 4.340 0.277 -0.142 0.271 50 Q C -0.898 175.175 176.000 0.122 0.000 1.067 50 Q CA -2.102 53.847 55.803 0.243 0.000 0.839 50 Q CB 4.601 33.516 28.738 0.294 0.000 1.354 50 Q HN -0.203 8.157 8.270 0.149 0.000 0.447 51 V N 2.412 122.389 119.914 0.107 0.000 2.539 51 V HA -0.041 4.108 4.120 0.048 0.000 0.292 51 V C -0.578 175.541 176.094 0.041 0.000 1.045 51 V CA 0.274 62.611 62.300 0.062 0.000 0.945 51 V CB 0.321 32.180 31.823 0.060 0.000 0.993 51 V HN -0.272 7.997 8.190 0.132 0.000 0.464 52 I N 3.471 124.054 120.570 0.021 0.000 3.366 52 I HA 0.156 4.332 4.170 0.010 0.000 0.267 52 I C -0.066 176.054 176.117 0.004 0.000 1.149 52 I CA 0.648 61.954 61.300 0.009 0.000 1.436 52 I CB 2.013 40.013 38.000 -0.000 0.000 1.379 52 I HN 0.728 8.832 8.210 0.018 0.116 0.460 53 K N -3.092 117.308 120.400 0.000 0.000 2.509 53 K HA 0.242 4.559 4.320 -0.005 0.000 0.266 53 K C -2.316 174.277 176.600 -0.011 0.000 0.987 53 K CA -1.799 54.484 56.287 -0.006 0.000 0.868 53 K CB 4.276 36.771 32.500 -0.009 0.000 1.421 53 K HN -0.311 7.820 8.250 0.001 0.120 0.444 54 M N 1.555 121.144 119.600 -0.018 0.000 2.227 54 M HA 0.267 4.730 4.480 -0.027 0.000 0.335 54 M C -1.206 175.073 176.300 -0.034 0.000 1.053 54 M CA 0.171 55.455 55.300 -0.028 0.000 0.973 54 M CB 0.571 33.151 32.600 -0.034 0.000 1.623 54 M HN 0.428 8.707 8.290 -0.018 0.000 0.434 55 L N 3.244 124.442 121.223 -0.042 0.000 2.408 55 L HA 0.642 4.960 4.340 -0.036 0.000 0.215 55 L C 0.741 177.581 176.870 -0.051 0.000 1.081 55 L CA -0.166 54.647 54.840 -0.045 0.000 0.840 55 L CB 0.554 42.581 42.059 -0.053 0.000 1.002 55 L HN 0.405 8.608 8.230 -0.046 0.000 0.468 56 G N -2.646 106.119 108.800 -0.058 0.000 2.368 56 G HA2 -0.226 3.699 3.960 -0.058 0.000 0.302 56 G HA3 -0.226 3.701 3.960 -0.054 0.000 0.302 56 G C -2.345 172.518 174.900 -0.062 0.000 1.329 56 G CA -0.701 44.364 45.100 -0.058 0.000 0.935 56 G HN -0.349 7.906 8.290 -0.060 0.000 0.590 57 N N -0.303 118.365 118.700 -0.053 0.000 2.417 57 N HA -0.302 4.416 4.740 -0.037 0.000 0.272 57 N C 0.328 175.811 175.510 -0.044 0.000 1.304 57 N CA 1.401 54.427 53.050 -0.040 0.000 0.906 57 N CB -1.020 37.451 38.487 -0.026 0.000 1.135 57 N HN 0.267 8.617 8.380 -0.050 0.000 0.483 58 G N 1.431 110.203 108.800 -0.047 0.000 2.213 58 G HA2 -0.297 3.712 3.960 -0.015 0.000 0.226 58 G HA3 -0.297 3.629 3.960 -0.057 0.000 0.226 58 G C -1.069 173.698 174.900 -0.223 0.000 0.992 58 G CA -0.057 45.001 45.100 -0.071 0.000 0.632 58 G HN 0.112 8.381 8.290 -0.034 0.000 0.511 59 R N 0.477 120.863 120.500 -0.189 0.000 2.514 59 R HA 0.465 4.581 4.340 -0.372 0.000 0.296 59 R C -2.836 173.392 176.300 -0.120 0.000 1.012 59 R CA -0.939 55.019 56.100 -0.237 0.000 0.897 59 R CB 2.336 32.507 30.300 -0.214 0.000 1.184 59 R HN 0.167 8.171 8.270 -0.120 0.194 0.440 60 L N -1.489 119.678 121.223 -0.093 0.000 2.445 60 L HA 0.500 4.897 4.340 -0.045 -0.084 0.262 60 L C -2.555 174.297 176.870 -0.030 0.000 0.974 60 L CA -0.877 53.935 54.840 -0.047 0.000 0.822 60 L CB 3.615 45.658 42.059 -0.027 0.000 1.339 60 L HN -0.058 8.106 8.230 -0.109 0.000 0.409 61 E N 1.754 121.942 120.200 -0.019 0.000 2.167 61 E HA 0.186 4.530 4.350 -0.010 0.000 0.284 61 E C -1.219 175.380 176.600 -0.001 0.000 1.016 61 E CA -0.552 55.842 56.400 -0.010 0.000 0.817 61 E CB 2.119 31.813 29.700 -0.009 0.000 1.080 61 E HN 0.511 8.755 8.360 -0.020 0.104 0.397 62 A N 5.562 128.383 122.820 0.000 0.000 2.430 62 A HA 0.394 4.844 4.320 0.019 -0.119 0.300 62 A C -2.645 174.942 177.584 0.004 0.000 1.124 62 A CA -1.663 50.380 52.037 0.011 0.000 0.766 62 A CB 3.974 22.983 19.000 0.015 0.000 1.328 62 A HN 0.875 9.022 8.150 -0.004 0.000 0.424 63 M N 0.347 119.954 119.600 0.012 0.000 2.018 63 M HA 0.406 4.997 4.480 -0.012 -0.119 0.311 63 M C -0.810 175.492 176.300 0.004 0.000 0.928 63 M CA -1.502 53.795 55.300 -0.005 0.000 0.911 63 M CB 2.061 34.646 32.600 -0.025 0.000 1.447 63 M HN 0.855 9.028 8.290 0.032 0.137 0.407 64 C N 8.206 127.498 119.300 -0.013 0.000 2.596 64 C HA -0.158 4.272 4.460 -0.049 0.000 0.414 64 C C 1.535 176.527 174.990 0.004 0.000 1.396 64 C CA 1.404 60.403 59.018 -0.032 0.000 1.698 64 C CB -0.642 27.065 27.740 -0.056 0.000 2.572 64 C HN 1.210 9.332 8.230 -0.019 0.096 0.604 65 F N 4.290 124.086 119.950 -0.257 0.000 2.225 65 F HA -0.345 4.157 4.527 -0.041 0.000 0.302 65 F C 1.231 176.999 175.800 -0.054 0.000 1.068 65 F CA 3.242 61.167 58.000 -0.124 0.000 1.327 65 F CB 0.031 38.974 39.000 -0.094 0.000 1.043 65 F HN 0.979 9.288 8.300 0.015 0.000 0.506 66 D N -3.117 117.325 120.400 0.071 0.000 2.348 66 D HA -0.109 4.583 4.640 0.086 0.000 0.216 66 D C 0.861 177.169 176.300 0.015 0.000 0.970 66 D CA 0.980 55.011 54.000 0.052 0.000 0.889 66 D CB 0.838 41.658 40.800 0.034 0.000 0.912 66 D HN -0.263 8.073 8.370 0.015 0.043 0.524 67 G N -1.020 107.773 108.800 -0.011 0.000 2.226 67 G HA2 -0.326 3.608 3.960 -0.043 0.000 0.176 67 G HA3 -0.326 3.624 3.960 -0.017 0.000 0.176 67 G C -1.238 173.652 174.900 -0.017 0.000 1.042 67 G CA -0.367 44.719 45.100 -0.024 0.000 0.732 67 G HN 0.316 8.398 8.290 -0.015 0.199 0.494 68 V N 0.940 120.844 119.914 -0.018 0.000 2.483 68 V HA 0.248 4.362 4.120 -0.010 0.000 0.297 68 V C -1.845 174.240 176.094 -0.015 0.000 1.027 68 V CA -1.131 61.161 62.300 -0.013 0.000 0.855 68 V CB 2.033 33.850 31.823 -0.010 0.000 0.995 68 V HN -0.645 7.532 8.190 -0.021 0.000 0.424 69 K N 6.804 127.197 120.400 -0.011 0.000 2.234 69 K HA 0.769 5.290 4.320 -0.011 -0.208 0.277 69 K C -0.672 175.925 176.600 -0.005 0.000 1.038 69 K CA -0.954 55.328 56.287 -0.009 0.000 0.888 69 K CB 0.837 33.333 32.500 -0.008 0.000 1.091 69 K HN 0.409 8.653 8.250 -0.009 0.000 0.467 70 R N 1.716 122.211 120.500 -0.008 0.000 2.817 70 R HA 0.236 4.580 4.340 0.006 0.000 0.268 70 R C -2.248 174.048 176.300 -0.007 0.000 1.027 70 R CA -2.052 54.044 56.100 -0.006 0.000 0.928 70 R CB 3.235 33.522 30.300 -0.022 0.000 1.228 70 R HN 0.394 8.658 8.270 -0.011 0.000 0.469 71 L N 1.303 122.533 121.223 0.011 0.000 2.268 71 L HA 0.612 5.145 4.340 0.002 -0.191 0.289 71 L C 0.278 177.172 176.870 0.040 0.000 1.064 71 L CA -1.246 53.610 54.840 0.026 0.000 0.824 71 L CB -1.607 40.489 42.059 0.063 0.000 1.202 71 L HN 0.372 8.617 8.230 0.025 0.000 0.433 72 C N 5.387 124.687 119.300 0.000 0.000 2.415 72 C HA 0.332 4.984 4.460 -0.104 -0.254 0.369 72 C C 0.113 175.145 174.990 0.070 0.000 1.279 72 C CA -2.341 56.669 59.018 -0.014 0.000 1.886 72 C CB -0.812 26.905 27.740 -0.039 0.000 2.468 72 C HN 0.269 8.492 8.230 -0.012 0.000 0.553 73 H N 4.925 123.919 119.070 -0.127 0.000 2.582 73 H HA 0.144 4.919 4.556 -0.001 -0.219 0.345 73 H C -0.078 175.247 175.328 -0.006 0.000 1.104 73 H CA 0.077 56.115 56.048 -0.018 0.000 1.390 73 H CB 1.110 30.922 29.762 0.082 0.000 1.461 73 H HN 0.027 8.384 8.280 0.129 0.000 0.551 74 I N 0.858 121.483 120.570 0.092 0.000 2.648 74 I HA -0.185 4.015 4.170 0.050 0.000 0.284 74 I C -0.086 176.081 176.117 0.084 0.000 1.153 74 I CA 0.700 62.039 61.300 0.065 0.000 1.426 74 I CB 0.979 39.005 38.000 0.044 0.000 1.381 74 I HN 0.203 8.322 8.210 0.044 0.118 0.571 75 R N 7.677 128.213 120.500 0.060 0.000 2.784 75 R HA -0.079 4.452 4.340 0.067 -0.151 0.266 75 R C 0.686 177.019 176.300 0.055 0.000 1.044 75 R CA 0.691 56.824 56.100 0.054 0.000 1.151 75 R CB 0.675 30.992 30.300 0.028 0.000 1.037 75 R HN -0.017 8.280 8.270 0.045 0.000 0.478 76 G N 0.964 109.795 108.800 0.051 0.000 2.408 76 G HA2 -0.013 3.977 3.960 0.050 0.000 0.213 76 G HA3 -0.013 3.972 3.960 0.043 0.000 0.213 76 G C -0.439 174.481 174.900 0.034 0.000 1.177 76 G CA 0.751 45.878 45.100 0.045 0.000 0.802 76 G HN 0.568 8.888 8.290 0.050 0.000 0.533 77 K N -0.123 120.292 120.400 0.025 0.000 2.076 77 K HA -0.067 4.263 4.320 0.016 0.000 0.204 77 K C 2.312 178.921 176.600 0.014 0.000 1.051 77 K CA 2.709 59.006 56.287 0.016 0.000 0.949 77 K CB -0.480 32.025 32.500 0.008 0.000 0.726 77 K HN -0.335 7.930 8.250 0.025 0.000 0.443 78 L N -2.071 119.161 121.223 0.015 0.000 2.362 78 L HA -0.166 4.174 4.340 -0.000 0.000 0.219 78 L C 1.799 178.689 176.870 0.034 0.000 1.134 78 L CA 2.213 57.060 54.840 0.012 0.000 0.807 78 L CB -1.060 41.001 42.059 0.005 0.000 0.927 78 L HN -0.019 8.220 8.230 0.016 0.000 0.447 79 R N -2.716 117.812 120.500 0.047 0.000 2.170 79 R HA -0.292 4.104 4.340 0.094 0.000 0.242 79 R C 1.768 178.117 176.300 0.080 0.000 1.145 79 R CA 2.525 58.669 56.100 0.073 0.000 0.984 79 R CB -1.076 29.261 30.300 0.062 0.000 0.869 79 R HN -0.242 7.900 8.270 0.041 0.152 0.455 80 K N -1.659 118.769 120.400 0.046 0.000 2.209 80 K HA -0.131 4.218 4.320 0.049 0.000 0.204 80 K C 1.017 177.623 176.600 0.010 0.000 1.048 80 K CA 1.668 57.975 56.287 0.033 0.000 0.940 80 K CB 0.131 32.637 32.500 0.010 0.000 0.729 80 K HN -0.624 7.608 8.250 0.033 0.037 0.451 81 K N -2.278 118.114 120.400 -0.013 0.000 3.307 81 K HA 0.188 4.403 4.320 -0.175 0.000 0.188 81 K C -2.370 174.175 176.600 -0.093 0.000 1.063 81 K CA -0.536 55.686 56.287 -0.109 0.000 0.949 81 K CB 1.399 33.822 32.500 -0.129 0.000 0.707 81 K HN -0.043 8.064 8.250 0.006 0.147 0.441 82 V N 0.235 120.176 119.914 0.045 0.000 2.376 82 V HA 0.257 4.404 4.120 0.045 0.000 0.287 82 V C -1.892 174.409 176.094 0.345 0.000 1.015 82 V CA -1.556 60.809 62.300 0.110 0.000 0.834 82 V CB 1.759 33.629 31.823 0.078 0.000 1.001 82 V HN -0.601 7.654 8.190 0.110 0.000 0.428 83 W N 8.479 129.783 121.300 0.006 0.000 2.318 83 W HA 0.226 4.890 4.660 0.007 0.000 0.315 83 W C -0.809 175.719 176.519 0.014 0.000 1.033 83 W CA -2.031 55.320 57.345 0.010 0.000 1.275 83 W CB -0.076 29.392 29.460 0.014 0.000 1.250 83 W HN 0.089 8.413 8.180 0.240 0.000 0.421 84 I N -0.526 120.148 120.570 0.173 0.000 2.532 84 I HA 0.177 4.417 4.170 0.117 0.000 0.292 84 I C -0.964 175.195 176.117 0.071 0.000 1.014 84 I CA -0.497 60.864 61.300 0.101 0.000 1.340 84 I CB 0.614 38.647 38.000 0.054 0.000 1.422 84 I HN -0.002 8.289 8.210 0.135 0.000 0.528 85 N N 3.374 122.119 118.700 0.075 0.000 2.405 85 N HA 0.211 4.968 4.740 0.029 0.000 0.285 85 N C 0.265 175.804 175.510 0.048 0.000 1.262 85 N CA -1.498 51.585 53.050 0.056 0.000 0.773 85 N CB 3.525 42.060 38.487 0.081 0.000 1.490 85 N HN -0.059 8.373 8.380 0.088 0.000 0.486 86 T N 0.110 114.684 114.554 0.033 0.000 3.118 86 T HA -0.099 4.268 4.350 0.028 0.000 0.260 86 T C -1.272 173.453 174.700 0.042 0.000 1.139 86 T CA 2.096 64.214 62.100 0.029 0.000 1.085 86 T CB 0.601 69.477 68.868 0.014 0.000 0.934 86 T HN 0.089 8.345 8.240 0.026 0.000 0.518 87 S N -0.789 114.944 115.700 0.056 0.000 2.317 87 S HA 0.175 4.685 4.470 0.066 0.000 0.144 87 S C -1.802 172.851 174.600 0.089 0.000 1.660 87 S CA -0.728 57.511 58.200 0.066 0.000 1.273 87 S CB 1.376 64.607 63.200 0.053 0.000 1.330 87 S HN -0.545 7.726 8.310 0.059 0.075 0.395 88 D N 0.491 120.958 120.400 0.112 0.000 2.694 88 D HA 0.248 4.965 4.640 0.129 0.000 0.260 88 D C -2.537 173.873 176.300 0.185 0.000 1.250 88 D CA -0.695 53.388 54.000 0.137 0.000 0.763 88 D CB 3.652 44.531 40.800 0.131 0.000 1.311 88 D HN -0.330 8.107 8.370 0.112 0.000 0.420 89 I N -0.632 120.069 120.570 0.219 0.000 2.499 89 I HA 0.386 4.872 4.170 0.327 -0.119 0.296 89 I C -0.419 175.927 176.117 0.381 0.000 0.992 89 I CA -1.605 59.882 61.300 0.312 0.000 1.297 89 I CB 0.617 38.763 38.000 0.242 0.000 1.410 89 I HN 0.206 8.529 8.210 0.188 0.000 0.507 90 I N 0.535 121.355 120.570 0.416 0.000 3.263 90 I HA 0.248 4.434 4.170 -0.118 -0.088 0.314 90 I C -2.388 173.772 176.117 0.072 0.000 1.269 90 I CA -1.459 59.908 61.300 0.111 0.000 0.942 90 I CB 4.232 42.251 38.000 0.032 0.000 1.305 90 I HN 0.788 9.266 8.210 0.448 0.000 0.474 91 L N 2.076 123.088 121.223 -0.351 0.000 2.409 91 L HA 0.593 5.159 4.340 0.198 -0.107 0.272 91 L C -2.442 174.385 176.870 -0.071 0.000 0.980 91 L CA -1.012 53.765 54.840 -0.104 0.000 0.826 91 L CB 3.134 45.051 42.059 -0.237 0.000 1.268 91 L HN -0.046 7.899 8.230 -0.475 0.000 0.407 92 V N 1.202 121.119 119.914 0.005 0.000 2.960 92 V HA 0.805 5.090 4.120 -0.036 -0.186 0.315 92 V C -1.308 174.787 176.094 0.001 0.000 1.087 92 V CA -3.932 58.354 62.300 -0.023 0.000 0.982 92 V CB 3.115 34.904 31.823 -0.056 0.000 1.039 92 V HN 0.962 9.082 8.190 0.057 0.104 0.437 93 G N -0.623 108.176 108.800 -0.001 0.000 2.389 93 G HA2 0.737 4.721 3.960 0.040 0.000 0.317 93 G HA3 0.737 4.727 3.960 0.049 0.000 0.317 93 G C -1.694 173.236 174.900 0.049 0.000 1.137 93 G CA -1.656 43.464 45.100 0.034 0.000 0.870 93 G HN 0.422 8.627 8.290 -0.016 0.076 0.496 94 L N 0.184 121.447 121.223 0.067 0.000 2.386 94 L HA 0.480 4.898 4.340 0.130 0.000 0.271 94 L C -1.034 175.891 176.870 0.091 0.000 0.993 94 L CA -0.692 54.202 54.840 0.090 0.000 0.819 94 L CB 1.715 43.809 42.059 0.057 0.000 1.294 94 L HN -0.034 8.231 8.230 0.059 0.000 0.414 95 R N 0.515 121.081 120.500 0.110 0.000 5.157 95 R HA -0.095 4.272 4.340 0.044 0.000 0.038 95 R C -0.351 175.965 176.300 0.027 0.000 0.793 95 R CA 1.074 57.208 56.100 0.057 0.000 1.875 95 R CB 0.759 31.083 30.300 0.041 0.000 1.170 95 R HN 0.196 8.565 8.270 0.166 0.000 0.436 96 D N 0.162 120.550 120.400 -0.021 0.000 2.323 96 D HA -0.091 4.504 4.640 -0.074 0.000 0.209 96 D C 0.769 176.977 176.300 -0.155 0.000 0.973 96 D CA 1.476 55.406 54.000 -0.117 0.000 0.874 96 D CB -0.026 40.648 40.800 -0.209 0.000 0.930 96 D HN 0.260 8.625 8.370 -0.008 0.000 0.521 97 Y N -2.484 117.786 120.300 -0.049 0.000 2.616 97 Y HA -0.105 4.404 4.550 -0.068 0.000 0.296 97 Y C -0.925 174.958 175.900 -0.028 0.000 1.154 97 Y CA 0.694 58.762 58.100 -0.054 0.000 1.325 97 Y CB -0.137 38.283 38.460 -0.067 0.000 1.007 97 Y HN -0.336 7.983 8.280 0.128 0.038 0.542 98 Q N -5.049 114.810 119.800 0.098 0.000 2.506 98 Q HA -0.434 3.930 4.340 0.042 0.000 0.268 98 Q C -0.102 175.939 176.000 0.068 0.000 1.002 98 Q CA 0.962 56.802 55.803 0.062 0.000 1.052 98 Q CB -2.316 26.448 28.738 0.044 0.000 1.383 98 Q HN -0.482 7.766 8.270 0.077 0.068 0.537 99 D N -3.709 116.741 120.400 0.084 0.000 3.671 99 D HA -0.540 4.132 4.640 0.053 0.000 0.204 99 D C 0.702 177.028 176.300 0.044 0.000 1.267 99 D CA 3.584 57.617 54.000 0.056 0.000 2.305 99 D CB -1.408 39.415 40.800 0.039 0.000 1.237 99 D HN 0.394 8.808 8.370 0.112 0.023 0.443 100 N N 0.096 118.825 118.700 0.049 0.000 2.182 100 N HA -0.391 4.363 4.740 0.024 0.000 0.192 100 N C -0.555 174.970 175.510 0.025 0.000 1.007 100 N CA 2.142 55.215 53.050 0.037 0.000 0.873 100 N CB 0.579 39.094 38.487 0.047 0.000 0.998 100 N HN 0.082 8.404 8.380 0.052 0.090 0.436 101 K N -4.149 116.276 120.400 0.041 0.000 2.400 101 K HA 0.161 4.421 4.320 -0.100 0.000 0.246 101 K C -2.706 173.719 176.600 -0.291 0.000 0.995 101 K CA -1.306 54.929 56.287 -0.086 0.000 0.840 101 K CB 3.467 35.986 32.500 0.032 0.000 1.293 101 K HN -0.986 7.291 8.250 0.101 0.034 0.445 102 A N -2.454 119.975 122.820 -0.651 0.000 2.568 102 A HA 0.583 4.688 4.320 -0.538 -0.108 0.291 102 A C -2.794 174.327 177.584 -0.771 0.000 1.159 102 A CA -1.503 50.162 52.037 -0.620 0.000 0.679 102 A CB 3.821 22.692 19.000 -0.215 0.000 1.285 102 A HN -0.013 7.785 8.150 -0.586 0.000 0.428 103 D N -0.905 119.292 120.400 -0.339 0.000 2.620 103 D HA 0.393 5.149 4.640 -0.130 -0.194 0.252 103 D C -0.045 176.233 176.300 -0.037 0.000 1.207 103 D CA -1.150 52.775 54.000 -0.125 0.000 0.884 103 D CB 3.208 44.053 40.800 0.075 0.000 1.262 103 D HN -0.091 8.252 8.370 -0.183 -0.082 0.552 104 V N 7.647 127.547 119.914 -0.023 0.000 2.539 104 V HA -0.401 3.789 4.120 -0.050 -0.100 0.294 104 V C -0.142 175.936 176.094 -0.026 0.000 0.994 104 V CA 2.315 64.597 62.300 -0.031 0.000 1.169 104 V CB -1.451 30.360 31.823 -0.018 0.000 0.898 104 V HN 0.435 8.617 8.190 -0.012 0.000 0.471 105 I N 4.294 124.835 120.570 -0.049 0.000 2.339 105 I HA -0.189 3.974 4.170 -0.012 0.000 0.245 105 I C -0.147 175.927 176.117 -0.070 0.000 1.096 105 I CA 0.359 61.636 61.300 -0.039 0.000 1.408 105 I CB 0.523 38.506 38.000 -0.028 0.000 1.092 105 I HN 0.762 8.812 8.210 -0.064 0.121 0.423 106 L N -6.338 114.795 121.223 -0.151 0.000 2.409 106 L HA 0.480 4.760 4.340 -0.101 0.000 0.255 106 L C -2.693 174.006 176.870 -0.285 0.000 1.027 106 L CA -1.684 53.048 54.840 -0.179 0.000 0.834 106 L CB 3.438 45.396 42.059 -0.167 0.000 1.426 106 L HN -0.759 7.351 8.230 -0.199 0.000 0.411 107 K N -1.834 118.467 120.400 -0.165 0.000 2.263 107 K HA 0.193 4.424 4.320 -0.150 0.000 0.272 107 K C -0.964 175.642 176.600 0.011 0.000 1.033 107 K CA -0.868 55.361 56.287 -0.098 0.000 0.884 107 K CB 0.166 32.677 32.500 0.018 0.000 1.107 107 K HN -0.097 8.097 8.250 -0.093 0.000 0.460 108 Y N 5.409 125.813 120.300 0.173 0.000 2.539 108 Y HA -0.064 4.670 4.550 0.307 0.000 0.352 108 Y C -0.276 175.720 175.900 0.160 0.000 1.004 108 Y CA -0.739 57.511 58.100 0.251 0.000 1.278 108 Y CB -1.132 37.538 38.460 0.350 0.000 1.136 108 Y HN -0.343 7.912 8.280 -0.043 0.000 0.528 109 N N 3.365 122.243 118.700 0.296 0.000 2.297 109 N HA -0.221 4.611 4.740 0.152 0.000 0.232 109 N C 1.034 176.618 175.510 0.123 0.000 1.311 109 N CA 0.219 53.372 53.050 0.171 0.000 0.897 109 N CB 1.751 40.316 38.487 0.130 0.000 1.137 109 N HN -0.197 8.387 8.380 0.340 0.000 0.449 110 A N -0.366 122.509 122.820 0.091 0.000 1.930 110 A HA -0.296 4.053 4.320 0.049 0.000 0.215 110 A C 0.994 178.598 177.584 0.033 0.000 1.176 110 A CA 2.693 54.765 52.037 0.059 0.000 0.632 110 A CB -0.021 19.020 19.000 0.068 0.000 0.819 110 A HN 0.436 8.643 8.150 0.095 0.000 0.445 111 D N -1.365 119.062 120.400 0.046 0.000 2.117 111 D HA -0.281 4.375 4.640 0.028 0.000 0.197 111 D C 2.011 178.326 176.300 0.026 0.000 0.987 111 D CA 2.687 56.709 54.000 0.035 0.000 0.829 111 D CB -0.459 40.366 40.800 0.042 0.000 0.961 111 D HN 0.275 8.681 8.370 0.059 0.000 0.460 112 E N -0.960 119.271 120.200 0.051 0.000 2.204 112 E HA -0.214 4.192 4.350 0.094 0.000 0.194 112 E C 1.619 178.134 176.600 -0.143 0.000 0.989 112 E CA 2.040 58.479 56.400 0.065 0.000 0.824 112 E CB -1.274 28.573 29.700 0.246 0.000 0.756 112 E HN 0.189 8.586 8.360 0.075 0.008 0.477 113 A N 0.331 123.060 122.820 -0.151 0.000 1.915 113 A HA -0.376 3.696 4.320 -0.413 0.000 0.220 113 A C 1.929 179.350 177.584 -0.271 0.000 1.198 113 A CA 3.293 55.179 52.037 -0.251 0.000 0.647 113 A CB -0.783 18.157 19.000 -0.100 0.000 0.825 113 A HN -0.217 7.735 8.150 -0.049 0.168 0.456 114 R N -4.447 115.964 120.500 -0.149 0.000 2.159 114 R HA -0.356 3.909 4.340 -0.124 0.000 0.237 114 R C 2.086 178.289 176.300 -0.162 0.000 1.131 114 R CA 2.557 58.582 56.100 -0.124 0.000 0.982 114 R CB -1.108 29.157 30.300 -0.059 0.000 0.868 114 R HN -0.358 7.855 8.270 -0.094 -0.001 0.453 115 S N -0.270 115.326 115.700 -0.172 0.000 2.453 115 S HA -0.103 4.333 4.470 -0.057 0.000 0.231 115 S C 1.809 176.188 174.600 -0.369 0.000 1.005 115 S CA 2.321 60.450 58.200 -0.118 0.000 0.949 115 S CB -0.250 63.029 63.200 0.133 0.000 0.774 115 S HN 0.202 8.254 8.310 -0.156 0.164 0.510 116 L N 0.747 121.497 121.223 -0.789 0.000 2.089 116 L HA -0.405 2.820 4.340 -1.859 0.000 0.213 116 L C 1.053 177.570 176.870 -0.589 0.000 1.079 116 L CA 3.230 57.419 54.840 -1.084 0.000 0.758 116 L CB -0.893 40.603 42.059 -0.938 0.000 0.891 116 L HN 0.239 7.857 8.230 -0.686 0.201 0.433 117 K N -2.346 117.818 120.400 -0.393 0.000 2.113 117 K HA -0.250 4.084 4.320 -0.303 -0.196 0.208 117 K C 2.998 179.422 176.600 -0.294 0.000 1.047 117 K CA 2.835 58.947 56.287 -0.293 0.000 0.928 117 K CB -0.336 32.046 32.500 -0.196 0.000 0.716 117 K HN -0.713 7.310 8.250 -0.351 0.017 0.446 118 A N -1.621 121.019 122.820 -0.300 0.000 2.072 118 A HA -0.050 4.147 4.320 -0.205 0.000 0.216 118 A C 1.223 178.322 177.584 -0.807 0.000 1.156 118 A CA 1.921 53.776 52.037 -0.303 0.000 0.701 118 A CB -0.592 18.366 19.000 -0.070 0.000 0.816 118 A HN 0.334 8.154 8.150 -0.283 0.160 0.458 119 Y N -3.595 115.904 120.300 -1.336 0.000 2.639 119 Y HA -0.295 1.767 4.550 -4.146 0.000 0.297 119 Y C 0.577 175.882 175.900 -0.992 0.000 1.151 119 Y CA -0.631 56.334 58.100 -1.891 0.000 1.335 119 Y CB -0.684 37.061 38.460 -1.192 0.000 0.994 119 Y HN -0.792 6.909 8.280 -0.591 0.225 0.548 120 G N -2.712 105.779 108.800 -0.514 0.000 2.225 120 G HA2 -0.414 3.397 3.960 -0.250 0.000 0.267 120 G HA3 -0.414 3.409 3.960 -0.229 0.000 0.267 120 G C -0.020 174.685 174.900 -0.326 0.000 1.024 120 G CA 0.901 45.815 45.100 -0.310 0.000 0.784 120 G HN -0.570 7.334 8.290 -0.503 0.084 0.507 121 E N -2.226 117.675 120.200 -0.499 0.000 2.419 121 E HA 0.277 4.327 4.350 -0.500 0.000 0.197 121 E C 0.519 176.747 176.600 -0.620 0.000 0.920 121 E CA 0.420 56.370 56.400 -0.750 0.000 1.085 121 E CB 1.469 30.259 29.700 -1.516 0.000 1.084 121 E HN -0.603 7.409 8.360 -0.529 0.030 0.490 122 L N -0.339 120.506 121.223 -0.630 0.000 2.325 122 L HA 0.531 4.775 4.340 -0.159 0.000 0.279 122 L C -2.135 174.578 176.870 -0.262 0.000 1.054 122 L CA -2.081 52.553 54.840 -0.343 0.000 0.804 122 L CB -1.251 40.616 42.059 -0.320 0.000 1.200 122 L HN -0.640 7.165 8.230 -0.709 0.000 0.436 123 P HA -0.020 4.242 4.420 -0.263 0.000 0.280 123 P C 0.469 177.527 177.300 -0.402 0.000 1.278 123 P CA -0.415 62.447 63.100 -0.397 0.000 0.787 123 P CB 0.777 31.985 31.700 -0.819 0.000 1.163 124 E N -1.275 118.720 120.200 -0.341 0.000 2.208 124 E HA -0.317 3.933 4.350 -0.166 0.000 0.193 124 E C 1.120 177.638 176.600 -0.137 0.000 0.988 124 E CA 2.394 58.683 56.400 -0.185 0.000 0.828 124 E CB -0.175 29.475 29.700 -0.083 0.000 0.763 124 E HN 0.441 8.615 8.360 -0.310 0.000 0.478 125 H N -5.088 113.981 119.070 -0.001 0.000 2.547 125 H HA 0.039 4.594 4.556 -0.000 0.000 0.266 125 H C -0.730 174.609 175.328 0.018 0.000 0.988 125 H CA -1.085 54.967 56.048 0.006 0.000 1.147 125 H CB -0.927 28.841 29.762 0.009 0.000 1.365 125 H HN 0.064 7.884 8.280 -0.718 0.029 0.589 126 A N 1.269 124.041 122.820 -0.081 0.000 2.477 126 A HA -0.069 4.336 4.320 0.142 0.000 0.246 126 A C -0.857 176.753 177.584 0.042 0.000 1.078 126 A CA 0.499 52.560 52.037 0.040 0.000 0.770 126 A CB 0.764 19.775 19.000 0.019 0.000 1.011 126 A HN -0.669 7.128 8.150 -0.266 0.193 0.494 127 K N 1.623 122.067 120.400 0.073 0.000 2.203 127 K HA 0.147 4.483 4.320 0.026 0.000 0.251 127 K C -1.469 175.162 176.600 0.051 0.000 0.944 127 K CA -1.027 55.288 56.287 0.046 0.000 0.829 127 K CB 1.222 33.748 32.500 0.044 0.000 1.125 127 K HN -0.169 8.142 8.250 0.102 0.000 0.430 128 I N 0.393 120.980 120.570 0.028 0.000 2.677 128 I HA 0.061 4.260 4.170 0.047 0.000 0.305 128 I C 0.106 176.247 176.117 0.041 0.000 0.988 128 I CA -1.201 60.117 61.300 0.031 0.000 1.260 128 I CB 0.845 38.848 38.000 0.005 0.000 1.410 128 I HN 0.188 8.408 8.210 0.016 0.000 0.523 129 N N 3.981 122.712 118.700 0.052 0.000 2.589 129 N HA 0.053 4.818 4.740 0.041 0.000 0.232 129 N C -1.299 174.240 175.510 0.048 0.000 1.015 129 N CA -0.518 52.562 53.050 0.050 0.000 0.931 129 N CB 0.128 38.651 38.487 0.060 0.000 1.150 129 N HN 0.139 8.555 8.380 0.061 0.000 0.512 130 E N 4.496 124.720 120.200 0.040 0.000 7.586 130 E HA -0.305 4.067 4.350 0.037 0.000 0.459 130 E C -1.286 175.342 176.600 0.047 0.000 0.356 130 E CA 0.331 56.756 56.400 0.043 0.000 0.644 130 E CB 0.425 30.154 29.700 0.048 0.000 0.967 130 E HN 0.219 8.600 8.360 0.035 0.000 0.271 131 T N 5.356 119.937 114.554 0.045 0.000 3.045 131 T HA 0.115 4.493 4.350 0.047 0.000 0.239 131 T C -0.734 174.006 174.700 0.066 0.000 1.008 131 T CA 0.448 62.578 62.100 0.049 0.000 1.143 131 T CB 0.600 69.491 68.868 0.038 0.000 0.894 131 T HN 0.158 8.423 8.240 0.041 0.000 0.451 132 D N 0.625 121.066 120.400 0.068 0.000 4.621 132 D HA -0.088 4.597 4.640 0.075 0.000 0.241 132 D C -0.663 175.708 176.300 0.117 0.000 1.065 132 D CA 0.376 54.430 54.000 0.090 0.000 1.247 132 D CB 0.136 41.002 40.800 0.110 0.000 0.793 132 D HN -0.232 8.170 8.370 0.055 0.000 0.391 133 T N -0.017 114.597 114.554 0.101 0.000 2.824 133 T HA -0.036 4.397 4.350 0.138 0.000 0.277 133 T C -0.758 174.058 174.700 0.194 0.000 0.975 133 T CA -0.481 61.694 62.100 0.124 0.000 0.966 133 T CB 0.767 69.677 68.868 0.070 0.000 1.054 133 T HN -0.129 8.152 8.240 0.069 0.000 0.533 134 F N 0.055 120.015 119.950 0.017 0.000 2.612 134 F HA 0.247 4.785 4.527 0.019 0.000 0.332 134 F C 0.061 175.869 175.800 0.013 0.000 1.167 134 F CA -0.054 57.956 58.000 0.017 0.000 0.970 134 F CB 2.184 41.194 39.000 0.018 0.000 1.234 134 F HN 0.064 8.498 8.300 0.223 0.000 0.453 135 G N 5.303 114.047 108.800 -0.095 0.000 2.414 135 G HA2 -0.168 3.798 3.960 0.010 0.000 0.215 135 G HA3 -0.168 3.740 3.960 -0.085 0.000 0.215 135 G C -1.615 173.312 174.900 0.046 0.000 1.188 135 G CA 0.286 45.367 45.100 -0.032 0.000 0.783 135 G HN 0.388 8.499 8.290 -0.299 0.000 0.537 136 P HA -0.117 4.355 4.420 0.087 0.000 0.270 136 P C 0.016 177.453 177.300 0.228 0.000 1.221 136 P CA 0.269 63.459 63.100 0.151 0.000 0.788 136 P CB 0.272 32.097 31.700 0.209 0.000 0.904 137 G N 1.392 110.281 108.800 0.149 0.000 2.559 137 G HA2 -0.476 3.534 3.960 0.084 0.000 0.282 137 G HA3 -0.476 3.553 3.960 0.116 0.000 0.282 137 G C 0.342 175.288 174.900 0.077 0.000 1.177 137 G CA 0.798 45.962 45.100 0.108 0.000 0.960 137 G HN 0.036 8.401 8.290 0.124 0.000 0.540 138 D N 0.600 121.043 120.400 0.072 0.000 3.059 138 D HA -0.251 4.417 4.640 0.048 0.000 0.220 138 D C -1.242 175.077 176.300 0.032 0.000 1.169 138 D CA 0.811 54.841 54.000 0.051 0.000 0.902 138 D CB -0.188 40.642 40.800 0.050 0.000 1.116 138 D HN 0.119 8.537 8.370 0.080 0.000 0.417 139 D N -5.202 115.215 120.400 0.029 0.000 2.882 139 D HA -0.304 4.348 4.640 0.020 0.000 0.229 139 D C -0.617 175.695 176.300 0.019 0.000 1.167 139 D CA 0.992 55.004 54.000 0.020 0.000 0.759 139 D CB -0.959 39.849 40.800 0.013 0.000 1.088 139 D HN 0.235 8.573 8.370 0.034 0.052 0.425 140 D N 0.535 120.948 120.400 0.023 0.000 2.255 140 D HA -0.105 4.542 4.640 0.012 0.000 0.224 140 D C 0.093 176.403 176.300 0.017 0.000 0.997 140 D CA 2.168 56.177 54.000 0.016 0.000 0.906 140 D CB 1.735 42.542 40.800 0.013 0.000 1.047 140 D HN -0.407 7.949 8.370 0.030 0.032 0.458 141 E N -1.559 118.655 120.200 0.023 0.000 2.642 141 E HA 0.039 4.408 4.350 0.031 0.000 0.374 141 E C -0.827 175.802 176.600 0.048 0.000 0.961 141 E CA 0.280 56.698 56.400 0.029 0.000 0.748 141 E CB 0.641 30.352 29.700 0.019 0.000 1.516 141 E HN -0.101 8.275 8.360 0.027 0.000 0.388 142 I N 6.289 126.894 120.570 0.058 0.000 2.213 142 I HA -0.022 4.203 4.170 0.091 0.000 0.295 142 I C -0.501 175.676 176.117 0.102 0.000 1.172 142 I CA 0.318 61.666 61.300 0.080 0.000 1.443 142 I CB -0.905 37.135 38.000 0.067 0.000 1.491 142 I HN 0.342 8.581 8.210 0.048 0.000 0.652 143 Q N 3.040 122.931 119.800 0.152 0.000 2.394 143 Q HA 0.049 4.468 4.340 0.132 0.000 0.218 143 Q C 0.345 176.527 176.000 0.303 0.000 0.907 143 Q CA 0.242 56.169 55.803 0.205 0.000 0.919 143 Q CB 1.804 30.683 28.738 0.234 0.000 1.051 143 Q HN -0.295 8.030 8.270 0.149 0.035 0.538 144 F N 0.698 120.657 119.950 0.016 0.000 2.425 144 F HA 0.101 4.636 4.527 0.013 0.000 0.354 144 F C -0.082 175.729 175.800 0.020 0.000 1.162 144 F CA -0.855 57.154 58.000 0.015 0.000 1.250 144 F CB -1.113 37.894 39.000 0.012 0.000 1.579 144 F HN -0.044 8.499 8.300 0.405 0.000 0.589 145 D N 4.295 124.742 120.400 0.079 0.000 2.096 145 D HA -0.147 4.544 4.640 0.084 0.000 0.200 145 D C -0.402 175.928 176.300 0.050 0.000 0.980 145 D CA 2.002 56.037 54.000 0.058 0.000 0.860 145 D CB 0.682 41.493 40.800 0.019 0.000 1.005 145 D HN 0.081 8.461 8.370 0.017 0.000 0.449 146 D N -2.655 117.745 120.400 0.000 0.000 2.362 146 D HA 0.180 4.836 4.640 0.027 0.000 0.232 146 D C -1.670 174.608 176.300 -0.038 0.000 1.329 146 D CA 0.464 54.465 54.000 0.003 0.000 0.944 146 D CB 0.045 40.857 40.800 0.019 0.000 1.471 146 D HN -0.126 8.223 8.370 -0.035 0.000 0.533 147 I N 2.131 122.662 120.570 -0.064 0.000 2.690 147 I HA 0.210 4.347 4.170 -0.054 0.000 0.286 147 I C -0.946 175.128 176.117 -0.073 0.000 1.313 147 I CA 0.542 61.789 61.300 -0.088 0.000 1.070 147 I CB 0.936 38.845 38.000 -0.151 0.000 1.323 147 I HN -0.333 7.849 8.210 -0.047 0.000 0.432 148 G N 6.341 115.123 108.800 -0.030 0.000 2.615 148 G HA2 -0.285 3.674 3.960 -0.003 0.000 0.218 148 G HA3 -0.285 3.672 3.960 -0.005 0.000 0.218 148 G C -1.500 173.416 174.900 0.027 0.000 1.339 148 G CA -1.025 44.074 45.100 -0.003 0.000 0.884 148 G HN 0.124 8.399 8.290 -0.025 0.000 0.559 149 D N -1.964 118.462 120.400 0.043 0.000 10.869 149 D HA -0.226 4.443 4.640 0.048 0.000 0.365 149 D C -1.410 174.908 176.300 0.030 0.000 3.075 149 D CA 0.509 54.538 54.000 0.049 0.000 2.532 149 D CB 0.382 41.226 40.800 0.074 0.000 1.131 149 D HN -0.110 8.285 8.370 0.043 0.000 0.972 150 D N 1.271 121.686 120.400 0.025 0.000 2.412 150 D HA -0.113 4.536 4.640 0.014 0.000 0.257 150 D C -0.495 175.814 176.300 0.016 0.000 1.217 150 D CA 1.282 55.292 54.000 0.016 0.000 0.897 150 D CB 0.303 41.110 40.800 0.012 0.000 1.132 150 D HN -0.088 8.298 8.370 0.027 0.000 0.493 151 D N 2.292 122.700 120.400 0.013 0.000 2.622 151 D HA 0.135 4.783 4.640 0.012 0.000 0.255 151 D C -0.668 175.639 176.300 0.010 0.000 1.246 151 D CA -0.376 53.632 54.000 0.013 0.000 0.795 151 D CB 2.274 43.084 40.800 0.015 0.000 1.369 151 D HN -0.257 8.120 8.370 0.012 0.000 0.425 152 E N 0.189 120.395 120.200 0.011 0.000 2.357 152 E HA 0.034 4.389 4.350 0.008 0.000 0.190 152 E C -0.577 176.030 176.600 0.010 0.000 1.022 152 E CA -0.134 56.272 56.400 0.010 0.000 1.068 152 E CB 0.304 30.010 29.700 0.010 0.000 1.465 152 E HN 0.168 8.536 8.360 0.013 0.000 0.503 153 D N 0.237 120.644 120.400 0.013 0.000 3.357 153 D HA -0.186 4.464 4.640 0.016 0.000 0.238 153 D C -1.213 175.093 176.300 0.011 0.000 1.126 153 D CA 0.343 54.351 54.000 0.013 0.000 0.984 153 D CB -0.075 40.733 40.800 0.012 0.000 0.925 153 D HN 0.126 8.505 8.370 0.014 0.000 0.414 154 I N 0.199 120.776 120.570 0.011 0.000 2.574 154 I HA -0.267 3.908 4.170 0.008 0.000 0.291 154 I C -0.410 175.712 176.117 0.009 0.000 1.131 154 I CA -0.872 60.434 61.300 0.009 0.000 1.352 154 I CB -1.173 36.833 38.000 0.009 0.000 1.431 154 I HN -0.079 8.138 8.210 0.013 0.000 0.543 155 D N 7.905 128.309 120.400 0.007 0.000 2.389 155 D HA -0.203 4.442 4.640 0.008 0.000 0.263 155 D C -0.506 175.798 176.300 0.007 0.000 1.255 155 D CA 0.434 54.438 54.000 0.007 0.000 0.914 155 D CB 0.795 41.598 40.800 0.005 0.000 1.116 155 D HN 0.068 8.442 8.370 0.007 0.000 0.502 156 D N 6.955 127.359 120.400 0.008 0.000 2.489 156 D HA -0.069 4.575 4.640 0.007 0.000 0.237 156 D C -0.135 176.168 176.300 0.006 0.000 1.212 156 D CA 0.240 54.244 54.000 0.007 0.000 1.058 156 D CB -0.389 40.416 40.800 0.009 0.000 1.098 156 D HN 0.049 8.425 8.370 0.009 0.000 0.509 157 I N 0.000 120.573 120.570 0.005 0.000 2.984 157 I HA 0.000 4.172 4.170 0.004 0.000 0.288 157 I CA 0.000 61.303 61.300 0.004 0.000 1.566 157 I CB 0.000 38.002 38.000 0.004 0.000 1.214 157 I HN 0.000 8.188 8.210 0.005 0.024 0.494