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 2eee_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGGSR ITYVKGDLFA CPKTDSLAHC ISEDCRMGAG IAVLFKKKFG DATA SEQUENCE GVQELLNQQK KSGEVAVLKR DGRYIYYLIT KKRASHKPTY ENLQKSLEAM DATA SEQUENCE KSHCLKNGVT DLSMPRIGCG LDRLQWENVS AMIEEVFEAT DIKITVYTL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 S N 1.954 117.654 115.700 -0.000 0.000 2.571 2 S HA 0.285 4.755 4.470 -0.001 0.000 0.284 2 S C -0.485 174.115 174.600 -0.000 0.000 1.128 2 S CA -0.202 57.998 58.200 -0.000 0.000 0.970 2 S CB 2.299 65.499 63.200 -0.000 0.000 1.039 2 S HN -0.245 8.066 8.310 0.000 0.000 0.485 3 S N 4.134 119.833 115.700 -0.001 0.000 2.430 3 S HA 0.027 4.496 4.470 -0.001 0.000 0.282 3 S C 0.774 175.374 174.600 -0.001 0.000 1.186 3 S CA -0.221 57.978 58.200 -0.002 0.000 1.060 3 S CB 0.362 63.560 63.200 -0.003 0.000 0.966 3 S HN 0.267 8.576 8.310 -0.001 0.000 0.501 4 G N 3.132 111.932 108.800 0.000 0.000 2.369 4 G HA2 -0.095 3.865 3.960 0.001 0.000 0.287 4 G HA3 -0.095 3.867 3.960 0.004 0.000 0.287 4 G C -0.684 174.216 174.900 -0.001 0.000 1.009 4 G CA 0.209 45.309 45.100 0.001 0.000 1.393 4 G HN 0.333 8.624 8.290 0.001 0.000 0.432 5 S N 4.351 120.049 115.700 -0.002 0.000 2.733 5 S HA 0.103 4.568 4.470 -0.007 0.000 0.307 5 S C -0.876 173.722 174.600 -0.005 0.000 1.127 5 S CA -0.169 58.028 58.200 -0.005 0.000 1.097 5 S CB 1.017 64.213 63.200 -0.006 0.000 1.003 5 S HN -0.155 8.154 8.310 -0.002 0.000 0.477 6 S N 6.211 121.908 115.700 -0.006 0.000 2.600 6 S HA 0.212 4.679 4.470 -0.005 0.000 0.300 6 S C -0.065 174.530 174.600 -0.008 0.000 1.087 6 S CA -0.556 57.641 58.200 -0.005 0.000 0.965 6 S CB 1.918 65.117 63.200 -0.003 0.000 1.089 6 S HN 0.009 8.314 8.310 -0.007 0.000 0.496 7 G N 1.425 110.220 108.800 -0.008 0.000 2.732 7 G HA2 0.001 3.956 3.960 -0.008 0.000 0.244 7 G HA3 0.001 3.957 3.960 -0.007 0.000 0.244 7 G C -0.234 174.659 174.900 -0.012 0.000 1.226 7 G CA -0.388 44.707 45.100 -0.009 0.000 0.860 7 G HN 0.015 8.301 8.290 -0.006 0.000 0.583 8 G N 1.288 110.082 108.800 -0.012 0.000 2.594 8 G HA2 -0.466 3.487 3.960 -0.011 0.000 0.297 8 G HA3 -0.466 3.484 3.960 -0.016 0.000 0.297 8 G C 0.032 174.916 174.900 -0.027 0.000 1.273 8 G CA -0.094 44.996 45.100 -0.016 0.000 0.974 8 G HN -0.208 8.077 8.290 -0.008 0.000 0.552 9 S N -1.533 114.146 115.700 -0.035 0.000 3.462 9 S HA -0.464 3.974 4.470 -0.054 0.000 0.370 9 S C -0.199 174.356 174.600 -0.075 0.000 1.028 9 S CA 0.406 58.577 58.200 -0.049 0.000 1.119 9 S CB -0.595 62.588 63.200 -0.028 0.000 0.906 9 S HN 0.042 8.546 8.310 -0.032 -0.213 0.471 10 R N -2.579 117.876 120.500 -0.076 0.000 2.357 10 R HA -0.204 4.090 4.340 -0.077 0.000 0.202 10 R C -0.096 176.119 176.300 -0.142 0.000 1.047 10 R CA 0.494 56.540 56.100 -0.090 0.000 1.034 10 R CB 0.103 30.363 30.300 -0.067 0.000 0.875 10 R HN 0.071 8.287 8.270 -0.061 0.018 0.473 11 I N -1.631 118.833 120.570 -0.176 0.000 2.396 11 I HA -0.033 4.004 4.170 -0.222 0.000 0.289 11 I C -0.477 175.385 176.117 -0.425 0.000 1.056 11 I CA 0.473 61.619 61.300 -0.256 0.000 1.365 11 I CB 0.077 37.952 38.000 -0.207 0.000 1.407 11 I HN -0.603 7.419 8.210 -0.146 0.100 0.509 12 T N 8.864 123.173 114.554 -0.408 0.000 2.855 12 T HA 0.351 4.410 4.350 -0.484 0.000 0.281 12 T C -1.334 173.074 174.700 -0.486 0.000 1.007 12 T CA -1.167 60.672 62.100 -0.434 0.000 1.009 12 T CB 2.440 71.168 68.868 -0.233 0.000 0.983 12 T HN -0.034 8.027 8.240 -0.298 0.000 0.455 13 Y N 4.087 124.332 120.300 -0.091 0.000 2.330 13 Y HA 0.687 5.372 4.550 -0.158 -0.230 0.336 13 Y C 0.343 176.120 175.900 -0.206 0.000 1.036 13 Y CA -1.027 56.991 58.100 -0.137 0.000 1.125 13 Y CB 1.358 39.767 38.460 -0.085 0.000 1.194 13 Y HN 0.228 8.347 8.280 -0.268 0.000 0.469 14 V N 3.586 123.391 119.914 -0.182 0.000 2.864 14 V HA 0.260 4.279 4.120 -0.168 0.000 0.314 14 V C -1.768 174.231 176.094 -0.159 0.000 1.073 14 V CA -1.867 60.266 62.300 -0.278 0.000 0.956 14 V CB 4.271 35.697 31.823 -0.662 0.000 1.023 14 V HN 0.570 8.637 8.190 -0.204 0.000 0.435 15 K N 5.036 125.387 120.400 -0.082 0.000 2.307 15 K HA 0.326 4.806 4.320 -0.018 -0.170 0.263 15 K C -0.348 176.263 176.600 0.019 0.000 0.973 15 K CA -0.726 55.547 56.287 -0.024 0.000 0.846 15 K CB 1.003 33.489 32.500 -0.024 0.000 1.100 15 K HN 0.289 8.487 8.250 -0.085 0.000 0.438 16 G N 6.645 115.476 108.800 0.051 0.000 2.346 16 G HA2 -0.122 3.852 3.960 0.023 0.000 0.294 16 G HA3 -0.122 3.877 3.960 0.065 0.000 0.294 16 G C -1.871 173.065 174.900 0.061 0.000 1.294 16 G CA -0.765 44.369 45.100 0.056 0.000 0.962 16 G HN -0.411 7.905 8.290 0.044 0.000 0.508 17 D N -0.940 119.458 120.400 -0.004 0.000 2.405 17 D HA -0.138 4.415 4.640 -0.145 0.000 0.232 17 D C -0.335 175.790 176.300 -0.293 0.000 1.240 17 D CA 0.536 54.462 54.000 -0.124 0.000 0.881 17 D CB 0.740 41.483 40.800 -0.095 0.000 1.222 17 D HN 0.026 8.399 8.370 0.005 0.000 0.482 18 L N -2.445 118.378 121.223 -0.667 0.000 2.803 18 L HA 0.222 3.670 4.340 -1.486 0.000 0.246 18 L C -1.140 175.117 176.870 -1.021 0.000 1.100 18 L CA 1.566 55.732 54.840 -1.123 0.000 0.919 18 L CB 0.873 42.247 42.059 -1.140 0.000 1.285 18 L HN -0.046 7.772 8.230 -0.687 0.000 0.522 19 F N -3.830 115.934 119.950 -0.312 0.000 2.653 19 F HA 0.178 4.535 4.527 -0.283 0.000 0.288 19 F C 0.652 176.340 175.800 -0.186 0.000 1.121 19 F CA -0.155 57.687 58.000 -0.263 0.000 1.384 19 F CB -0.486 38.357 39.000 -0.262 0.000 1.115 19 F HN -0.573 7.268 8.300 -0.765 0.000 0.599 20 A N -2.374 120.432 122.820 -0.023 0.000 2.132 20 A HA 0.036 4.358 4.320 0.003 0.000 0.213 20 A C 0.625 178.183 177.584 -0.043 0.000 1.154 20 A CA 1.337 53.364 52.037 -0.017 0.000 0.753 20 A CB -0.577 18.423 19.000 -0.000 0.000 0.826 20 A HN -0.025 8.076 8.150 -0.081 0.000 0.469 21 C N -0.985 118.255 119.300 -0.100 0.000 2.541 21 C HA -0.130 4.335 4.460 0.009 0.000 0.282 21 C C -0.819 174.161 174.990 -0.016 0.000 1.263 21 C CA 1.533 60.530 59.018 -0.036 0.000 1.709 21 C CB -1.367 26.380 27.740 0.012 0.000 2.097 21 C HN 0.056 8.130 8.230 -0.191 0.041 0.480 22 P HA 0.016 4.454 4.420 0.028 0.000 0.271 22 P C -1.809 175.480 177.300 -0.018 0.000 1.216 22 P CA 0.053 63.139 63.100 -0.023 0.000 0.776 22 P CB 0.473 32.135 31.700 -0.063 0.000 0.881 23 K N -0.038 120.361 120.400 -0.002 0.000 2.365 23 K HA 0.038 4.351 4.320 -0.012 0.000 0.195 23 K C -0.036 176.555 176.600 -0.014 0.000 1.079 23 K CA 0.753 57.035 56.287 -0.008 0.000 0.979 23 K CB 0.755 33.254 32.500 -0.002 0.000 0.929 23 K HN 0.405 8.662 8.250 0.010 0.000 0.523 24 T N -5.879 108.671 114.554 -0.008 0.000 2.980 24 T HA 0.082 4.413 4.350 -0.032 0.000 0.252 24 T C -1.048 173.648 174.700 -0.007 0.000 0.962 24 T CA -0.183 61.907 62.100 -0.016 0.000 0.932 24 T CB 0.410 69.272 68.868 -0.010 0.000 1.188 24 T HN -0.534 7.708 8.240 0.003 0.000 0.500 25 D N 2.825 123.234 120.400 0.015 0.000 2.488 25 D HA -0.119 4.731 4.640 0.055 -0.177 0.238 25 D C -0.046 176.273 176.300 0.032 0.000 1.138 25 D CA 1.414 55.438 54.000 0.040 0.000 0.873 25 D CB 0.167 41.002 40.800 0.058 0.000 1.183 25 D HN -0.541 7.839 8.370 0.017 0.000 0.458 26 S N 1.790 117.531 115.700 0.069 0.000 2.686 26 S HA 0.192 4.667 4.470 0.010 0.000 0.270 26 S C -1.377 173.285 174.600 0.104 0.000 1.194 26 S CA 0.323 58.562 58.200 0.065 0.000 0.990 26 S CB 1.703 64.963 63.200 0.099 0.000 1.029 26 S HN -0.425 7.948 8.310 0.104 0.000 0.560 27 L N -1.292 119.990 121.223 0.098 0.000 2.334 27 L HA 0.879 5.556 4.340 0.195 -0.220 0.276 27 L C -1.525 175.444 176.870 0.164 0.000 1.014 27 L CA -1.328 53.622 54.840 0.182 0.000 0.815 27 L CB 3.411 45.642 42.059 0.287 0.000 1.268 27 L HN 0.097 8.346 8.230 0.031 0.000 0.428 28 A N 0.621 123.556 122.820 0.191 0.000 2.427 28 A HA 0.792 5.357 4.320 0.082 -0.196 0.298 28 A C -2.294 175.374 177.584 0.141 0.000 1.036 28 A CA -0.792 51.335 52.037 0.150 0.000 0.701 28 A CB 2.831 21.957 19.000 0.210 0.000 1.250 28 A HN -0.060 8.234 8.150 0.239 0.000 0.412 29 H N -0.994 117.976 119.070 -0.167 0.000 2.948 29 H HA 0.415 4.949 4.556 -0.037 0.000 0.315 29 H C -2.732 172.542 175.328 -0.091 0.000 1.360 29 H CA -1.376 54.573 56.048 -0.164 0.000 1.125 29 H CB 2.567 32.071 29.762 -0.430 0.000 1.844 29 H HN -0.239 8.123 8.280 0.137 0.000 0.529 30 C N -0.907 118.200 119.300 -0.321 0.000 2.358 30 C HA 0.962 5.508 4.460 -0.225 -0.221 0.342 30 C C -0.595 174.112 174.990 -0.471 0.000 1.234 30 C CA -1.774 57.065 59.018 -0.297 0.000 1.969 30 C CB 3.068 30.760 27.740 -0.079 0.000 2.346 30 C HN 0.070 8.214 8.230 -0.144 0.000 0.525 31 I N 0.084 120.477 120.570 -0.295 0.000 3.467 31 I HA 0.442 4.517 4.170 -0.158 0.000 0.314 31 I C -2.174 173.914 176.117 -0.048 0.000 1.177 31 I CA -1.759 59.436 61.300 -0.174 0.000 0.943 31 I CB 3.313 41.242 38.000 -0.118 0.000 1.338 31 I HN 0.759 8.858 8.210 -0.185 0.000 0.482 32 S N -1.453 114.244 115.700 -0.004 0.000 2.651 32 S HA 0.446 5.082 4.470 0.018 -0.155 0.291 32 S C 0.975 175.589 174.600 0.023 0.000 1.141 32 S CA -1.590 56.621 58.200 0.018 0.000 1.027 32 S CB 2.068 65.285 63.200 0.028 0.000 1.043 32 S HN -0.068 8.246 8.310 0.006 0.000 0.530 33 E N 2.339 122.557 120.200 0.029 0.000 2.153 33 E HA -0.314 4.045 4.350 0.015 0.000 0.194 33 E C 0.588 177.199 176.600 0.019 0.000 0.988 33 E CA 2.870 59.283 56.400 0.022 0.000 0.811 33 E CB 0.119 29.834 29.700 0.024 0.000 0.746 33 E HN 0.025 8.408 8.360 0.039 0.000 0.466 34 D N -4.283 116.133 120.400 0.026 0.000 2.413 34 D HA 0.152 4.800 4.640 0.013 0.000 0.237 34 D C -0.670 175.639 176.300 0.014 0.000 1.171 34 D CA 0.282 54.293 54.000 0.018 0.000 0.839 34 D CB -0.316 40.497 40.800 0.022 0.000 0.950 34 D HN -0.648 7.720 8.370 0.035 0.023 0.499 35 C N -3.439 115.871 119.300 0.017 0.000 3.860 35 C HA -0.465 4.080 4.460 0.044 -0.058 0.292 35 C C -0.014 174.994 174.990 0.030 0.000 1.445 35 C CA 0.134 59.168 59.018 0.027 0.000 2.040 35 C CB -2.442 25.302 27.740 0.007 0.000 1.314 35 C HN -0.410 7.639 8.230 0.017 0.191 0.678 36 R N -1.035 119.483 120.500 0.030 0.000 4.902 36 R HA -0.094 4.257 4.340 0.019 0.000 0.201 36 R C -0.789 175.538 176.300 0.045 0.000 2.020 36 R CA -0.630 55.486 56.100 0.027 0.000 1.674 36 R CB -1.813 28.498 30.300 0.018 0.000 1.349 36 R HN 0.104 8.379 8.270 0.029 0.013 0.813 37 M N 1.800 121.439 119.600 0.065 0.000 3.102 37 M HA -0.186 4.366 4.480 0.121 0.000 0.269 37 M C -0.295 176.051 176.300 0.077 0.000 1.551 37 M CA 0.936 56.298 55.300 0.104 0.000 1.629 37 M CB -1.230 31.461 32.600 0.151 0.000 1.324 37 M HN 0.097 8.314 8.290 0.057 0.107 0.509 38 G N 1.467 110.308 108.800 0.068 0.000 5.084 38 G HA2 0.068 4.060 3.960 0.054 0.000 0.241 38 G HA3 0.068 4.049 3.960 0.036 0.000 0.241 38 G C -1.821 173.111 174.900 0.053 0.000 0.918 38 G CA 0.490 45.621 45.100 0.052 0.000 0.754 38 G HN -0.177 8.133 8.290 0.068 0.020 0.478 39 A N -0.953 121.911 122.820 0.073 0.000 2.540 39 A HA 0.422 4.777 4.320 0.058 0.000 0.297 39 A C -0.417 177.222 177.584 0.092 0.000 1.056 39 A CA -0.398 51.680 52.037 0.068 0.000 0.700 39 A CB 2.016 21.046 19.000 0.050 0.000 1.280 39 A HN -0.241 7.964 8.150 0.093 0.000 0.398 40 G N 3.173 112.025 108.800 0.087 0.000 2.569 40 G HA2 -0.274 3.738 3.960 0.087 0.000 0.259 40 G HA3 -0.274 3.750 3.960 0.106 0.000 0.259 40 G C 0.421 175.410 174.900 0.148 0.000 1.263 40 G CA 0.277 45.440 45.100 0.105 0.000 0.928 40 G HN -0.165 8.167 8.290 0.071 0.000 0.572 41 I N 3.147 123.831 120.570 0.189 0.000 2.394 41 I HA -0.219 4.098 4.170 0.245 0.000 0.251 41 I C 0.590 176.933 176.117 0.377 0.000 1.136 41 I CA 1.849 63.317 61.300 0.280 0.000 1.425 41 I CB -0.078 38.117 38.000 0.326 0.000 1.079 41 I HN 0.322 8.633 8.210 0.169 0.000 0.425 42 A N -0.702 122.319 122.820 0.336 0.000 2.054 42 A HA -0.365 4.223 4.320 0.447 0.000 0.223 42 A C 1.537 179.321 177.584 0.334 0.000 1.169 42 A CA 2.929 55.190 52.037 0.374 0.000 0.655 42 A CB -1.089 18.073 19.000 0.271 0.000 0.812 42 A HN 0.179 8.471 8.150 0.269 0.019 0.462 43 V N -1.024 119.030 119.914 0.234 0.000 2.237 43 V HA -0.463 3.736 4.120 0.132 0.000 0.245 43 V C 1.830 178.009 176.094 0.143 0.000 1.046 43 V CA 4.622 67.015 62.300 0.156 0.000 1.007 43 V CB -0.046 31.841 31.823 0.106 0.000 0.638 43 V HN -0.783 7.493 8.190 0.215 0.043 0.445 44 L N -1.628 119.682 121.223 0.146 0.000 1.997 44 L HA -0.560 3.770 4.340 -0.016 0.000 0.216 44 L C 2.085 178.913 176.870 -0.069 0.000 1.074 44 L CA 2.958 57.808 54.840 0.017 0.000 0.763 44 L CB -0.682 41.395 42.059 0.030 0.000 0.890 44 L HN -0.686 7.655 8.230 0.185 0.000 0.434 45 F N -2.694 117.219 119.950 -0.060 0.000 2.063 45 F HA -0.527 3.930 4.527 -0.116 0.000 0.298 45 F C 1.976 177.830 175.800 0.091 0.000 1.109 45 F CA 4.756 62.767 58.000 0.019 0.000 1.212 45 F CB -0.878 38.156 39.000 0.056 0.000 0.973 45 F HN -0.690 7.870 8.300 0.434 0.000 0.480 46 K N -2.626 117.888 120.400 0.190 0.000 2.281 46 K HA -0.390 3.701 4.320 -0.382 0.000 0.203 46 K C 1.343 177.835 176.600 -0.179 0.000 1.046 46 K CA 2.573 58.793 56.287 -0.111 0.000 0.938 46 K CB -0.858 31.626 32.500 -0.027 0.000 0.737 46 K HN -0.258 8.161 8.250 0.281 0.000 0.458 47 K N -3.151 117.193 120.400 -0.094 0.000 2.202 47 K HA -0.155 4.099 4.320 -0.109 0.000 0.201 47 K C 2.252 178.779 176.600 -0.121 0.000 1.051 47 K CA 1.745 57.968 56.287 -0.106 0.000 0.977 47 K CB 0.176 32.628 32.500 -0.080 0.000 0.792 47 K HN -0.100 7.929 8.250 -0.041 0.196 0.469 48 K N -1.511 118.805 120.400 -0.140 0.000 2.002 48 K HA -0.175 4.043 4.320 -0.170 0.000 0.209 48 K C 1.813 178.430 176.600 0.028 0.000 1.048 48 K CA 2.646 58.848 56.287 -0.142 0.000 0.930 48 K CB 0.530 32.818 32.500 -0.354 0.000 0.714 48 K HN 0.041 8.105 8.250 -0.151 0.095 0.438 49 F N -5.835 114.066 119.950 -0.082 0.000 2.667 49 F HA 0.320 4.829 4.527 -0.031 0.000 0.288 49 F C 0.888 176.695 175.800 0.011 0.000 1.086 49 F CA -1.194 56.797 58.000 -0.015 0.000 1.297 49 F CB 1.847 40.873 39.000 0.044 0.000 1.059 49 F HN -0.363 8.120 8.300 0.306 0.000 0.624 50 G N 2.320 110.470 108.800 -1.083 0.000 2.396 50 G HA2 -0.379 3.000 3.960 -0.909 0.000 0.288 50 G HA3 -0.379 3.366 3.960 -0.447 -0.053 0.288 50 G C -0.107 174.374 174.900 -0.698 0.000 0.926 50 G CA 0.869 45.458 45.100 -0.853 0.000 1.211 50 G HN -0.596 7.047 8.290 -1.002 0.045 0.496 51 G N -0.328 107.861 108.800 -1.018 0.000 4.294 51 G HA2 0.225 4.114 3.960 -0.118 0.000 0.301 51 G HA3 0.225 4.309 3.960 0.208 0.000 0.301 51 G C 0.348 175.204 174.900 -0.073 0.000 1.321 51 G CA -1.673 43.326 45.100 -0.168 0.000 1.190 51 G HN -0.039 6.638 8.290 -2.689 0.000 0.600 52 V N -0.466 119.349 119.914 -0.165 0.000 2.332 52 V HA -0.534 3.551 4.120 -0.059 0.000 0.248 52 V C 1.282 177.347 176.094 -0.048 0.000 1.055 52 V CA 2.624 64.874 62.300 -0.083 0.000 1.038 52 V CB -0.770 31.004 31.823 -0.081 0.000 0.651 52 V HN -0.473 7.495 8.190 -0.253 0.071 0.450 53 Q N -0.401 119.372 119.800 -0.045 0.000 2.170 53 Q HA -0.370 3.954 4.340 -0.026 0.000 0.203 53 Q C 2.175 178.166 176.000 -0.016 0.000 0.976 53 Q CA 3.373 59.160 55.803 -0.027 0.000 0.858 53 Q CB -0.608 28.115 28.738 -0.025 0.000 0.907 53 Q HN 0.567 8.800 8.270 -0.062 0.000 0.433 54 E N -1.198 119.001 120.200 -0.003 0.000 2.112 54 E HA -0.232 4.122 4.350 0.006 0.000 0.190 54 E C 1.554 178.144 176.600 -0.016 0.000 0.979 54 E CA 2.344 58.750 56.400 0.011 0.000 0.814 54 E CB -0.285 29.448 29.700 0.054 0.000 0.762 54 E HN -0.686 7.541 8.360 -0.002 0.132 0.460 55 L N -2.169 119.029 121.223 -0.042 0.000 2.044 55 L HA -0.306 3.951 4.340 -0.139 0.000 0.205 55 L C 2.315 179.141 176.870 -0.073 0.000 1.075 55 L CA 2.901 57.672 54.840 -0.116 0.000 0.747 55 L CB 0.131 42.061 42.059 -0.216 0.000 0.903 55 L HN -0.079 8.060 8.230 -0.019 0.080 0.435 56 L N -1.953 119.240 121.223 -0.049 0.000 2.129 56 L HA -0.414 3.908 4.340 -0.031 0.000 0.212 56 L C 2.499 179.354 176.870 -0.024 0.000 1.087 56 L CA 3.167 57.989 54.840 -0.031 0.000 0.757 56 L CB -0.831 41.214 42.059 -0.023 0.000 0.896 56 L HN 0.494 8.697 8.230 -0.046 0.000 0.434 57 N N -0.882 117.805 118.700 -0.022 0.000 2.519 57 N HA -0.219 4.514 4.740 -0.012 0.000 0.186 57 N C 1.225 176.726 175.510 -0.015 0.000 1.062 57 N CA 2.415 55.456 53.050 -0.015 0.000 0.910 57 N CB -0.425 38.056 38.487 -0.010 0.000 0.958 57 N HN -0.443 7.903 8.380 -0.024 0.019 0.445 58 Q N -3.106 116.680 119.800 -0.023 0.000 2.389 58 Q HA -0.003 4.328 4.340 -0.016 0.000 0.204 58 Q C -0.952 175.040 176.000 -0.014 0.000 0.944 58 Q CA 0.364 56.155 55.803 -0.021 0.000 0.908 58 Q CB 0.697 29.416 28.738 -0.031 0.000 1.002 58 Q HN -0.273 7.770 8.270 -0.031 0.208 0.493 59 Q N -4.961 114.831 119.800 -0.014 0.000 2.451 59 Q HA -0.449 3.886 4.340 -0.009 0.000 0.305 59 Q C -1.060 174.936 176.000 -0.007 0.000 1.345 59 Q CA 0.559 56.356 55.803 -0.009 0.000 0.854 59 Q CB -2.656 26.078 28.738 -0.007 0.000 1.162 59 Q HN -0.165 7.924 8.270 -0.018 0.171 0.440 60 K N -2.105 118.290 120.400 -0.007 0.000 2.102 60 K HA -0.036 4.284 4.320 0.001 0.000 0.244 60 K C -0.527 176.074 176.600 0.002 0.000 1.021 60 K CA -0.618 55.669 56.287 0.000 0.000 0.913 60 K CB 0.827 33.331 32.500 0.007 0.000 1.062 60 K HN 0.097 8.340 8.250 -0.012 0.000 0.485 61 K N -1.649 118.753 120.400 0.004 0.000 2.428 61 K HA 0.127 4.541 4.320 0.001 -0.093 0.279 61 K C -1.009 175.593 176.600 0.003 0.000 1.041 61 K CA -1.258 55.029 56.287 0.001 0.000 0.887 61 K CB 3.354 35.851 32.500 -0.006 0.000 1.535 61 K HN -0.103 8.152 8.250 0.007 0.000 0.417 62 S N -0.025 115.673 115.700 -0.003 0.000 2.573 62 S HA -0.239 4.473 4.470 0.004 -0.240 0.297 62 S C 1.604 176.205 174.600 0.001 0.000 1.280 62 S CA 2.283 60.482 58.200 -0.002 0.000 1.061 62 S CB -0.126 63.066 63.200 -0.013 0.000 0.812 62 S HN -0.132 8.385 8.310 -0.010 -0.213 0.500 63 G N 5.518 114.322 108.800 0.007 0.000 2.225 63 G HA2 -0.341 3.624 3.960 0.007 0.000 0.254 63 G HA3 -0.341 3.620 3.960 0.001 0.000 0.254 63 G C -0.489 174.416 174.900 0.009 0.000 0.988 63 G CA 0.282 45.386 45.100 0.006 0.000 0.625 63 G HN 0.284 8.580 8.290 0.010 0.000 0.527 64 E N -0.044 120.164 120.200 0.014 0.000 2.222 64 E HA 0.399 4.759 4.350 0.017 0.000 0.267 64 E C -2.104 174.520 176.600 0.040 0.000 0.963 64 E CA -1.633 54.780 56.400 0.021 0.000 0.837 64 E CB 3.720 33.429 29.700 0.015 0.000 1.183 64 E HN -0.258 8.010 8.360 0.014 0.100 0.403 65 V N 2.298 122.244 119.914 0.053 0.000 2.656 65 V HA 0.441 4.816 4.120 0.118 -0.184 0.307 65 V C -1.830 174.329 176.094 0.109 0.000 1.051 65 V CA -3.291 59.070 62.300 0.102 0.000 0.893 65 V CB 3.352 35.244 31.823 0.115 0.000 0.999 65 V HN 0.169 8.382 8.190 0.039 0.000 0.426 66 A N 7.130 130.057 122.820 0.178 0.000 2.295 66 A HA 0.537 4.984 4.320 0.048 -0.098 0.318 66 A C -1.894 175.820 177.584 0.217 0.000 1.134 66 A CA -1.836 50.284 52.037 0.138 0.000 0.827 66 A CB 2.408 21.435 19.000 0.045 0.000 1.136 66 A HN -0.180 8.118 8.150 0.247 0.000 0.493 67 V N -0.363 119.580 119.914 0.048 0.000 2.735 67 V HA 0.974 5.333 4.120 -0.031 -0.258 0.310 67 V C -0.961 175.147 176.094 0.024 0.000 1.061 67 V CA -1.747 60.526 62.300 -0.045 0.000 0.913 67 V CB 3.130 34.768 31.823 -0.308 0.000 1.005 67 V HN -0.250 8.160 8.190 -0.007 -0.224 0.428 68 L N 4.838 126.104 121.223 0.072 0.000 2.476 68 L HA 0.383 4.763 4.340 0.067 0.000 0.269 68 L C -1.953 174.978 176.870 0.102 0.000 0.965 68 L CA -0.736 54.156 54.840 0.087 0.000 0.845 68 L CB 4.745 46.863 42.059 0.099 0.000 1.259 68 L HN 0.178 8.424 8.230 0.026 0.000 0.403 69 K N 5.800 126.285 120.400 0.142 0.000 2.231 69 K HA 0.343 4.979 4.320 0.168 -0.215 0.275 69 K C -0.219 176.425 176.600 0.074 0.000 1.105 69 K CA -1.134 55.250 56.287 0.162 0.000 0.931 69 K CB -0.478 32.169 32.500 0.246 0.000 1.296 69 K HN 0.266 8.588 8.250 0.120 0.000 0.446 70 R N 6.652 127.169 120.500 0.028 0.000 2.060 70 R HA -0.164 4.210 4.340 0.057 0.000 0.225 70 R C 0.261 176.567 176.300 0.010 0.000 1.155 70 R CA 2.434 58.550 56.100 0.026 0.000 0.930 70 R CB 0.280 30.582 30.300 0.003 0.000 0.829 70 R HN 0.393 8.664 8.270 0.001 0.000 0.433 71 D N -5.075 115.311 120.400 -0.023 0.000 3.195 71 D HA 0.110 4.743 4.640 -0.011 0.000 0.245 71 D C 0.263 176.527 176.300 -0.059 0.000 1.462 71 D CA 0.337 54.320 54.000 -0.029 0.000 1.259 71 D CB 1.590 42.373 40.800 -0.029 0.000 1.199 71 D HN -0.080 8.263 8.370 -0.044 0.000 0.345 72 G N -0.692 108.049 108.800 -0.098 0.000 4.552 72 G HA2 0.151 4.018 3.960 -0.155 0.000 0.281 72 G HA3 0.151 4.045 3.960 -0.110 0.000 0.281 72 G C -1.897 172.856 174.900 -0.245 0.000 1.037 72 G CA -0.075 44.936 45.100 -0.148 0.000 0.806 72 G HN -0.152 8.084 8.290 -0.090 0.000 0.495 73 R N -3.025 117.299 120.500 -0.294 0.000 2.680 73 R HA 0.168 4.219 4.340 -0.482 0.000 0.269 73 R C -2.478 173.610 176.300 -0.354 0.000 1.026 73 R CA -1.165 54.722 56.100 -0.354 0.000 0.889 73 R CB 2.199 32.401 30.300 -0.164 0.000 1.241 73 R HN -0.742 7.395 8.270 -0.221 0.000 0.463 74 Y N 0.084 120.320 120.300 -0.107 0.000 2.385 74 Y HA 0.306 4.897 4.550 -0.181 -0.149 0.341 74 Y C 0.122 175.728 175.900 -0.491 0.000 0.965 74 Y CA -2.183 55.766 58.100 -0.252 0.000 1.180 74 Y CB 0.081 38.409 38.460 -0.220 0.000 1.139 74 Y HN -0.242 7.872 8.280 -0.277 0.000 0.502 75 I N 4.548 124.975 120.570 -0.239 0.000 2.416 75 I HA -0.045 4.091 4.170 -0.292 -0.141 0.288 75 I C -0.693 175.141 176.117 -0.473 0.000 1.051 75 I CA 0.046 61.133 61.300 -0.354 0.000 1.375 75 I CB 0.552 38.336 38.000 -0.360 0.000 1.407 75 I HN 0.356 8.506 8.210 -0.100 0.000 0.516 76 Y N 6.007 126.177 120.300 -0.218 0.000 2.352 76 Y HA 0.639 5.450 4.550 0.021 -0.248 0.326 76 Y C 0.143 175.826 175.900 -0.361 0.000 1.166 76 Y CA -2.211 55.810 58.100 -0.132 0.000 1.182 76 Y CB 2.129 40.586 38.460 -0.005 0.000 1.216 76 Y HN 0.182 8.373 8.280 -0.148 0.000 0.474 77 Y N -0.980 119.431 120.300 0.186 0.000 2.488 77 Y HA 0.262 5.019 4.550 0.143 -0.122 0.330 77 Y C -0.291 175.634 175.900 0.041 0.000 1.013 77 Y CA -1.497 56.667 58.100 0.107 0.000 1.304 77 Y CB 0.278 38.790 38.460 0.086 0.000 1.098 77 Y HN 0.132 8.662 8.280 0.418 0.000 0.498 78 L N 3.606 124.887 121.223 0.096 0.000 2.418 78 L HA -0.018 4.368 4.340 0.077 0.000 0.274 78 L C -0.884 175.996 176.870 0.018 0.000 1.135 78 L CA 0.702 55.574 54.840 0.054 0.000 0.870 78 L CB 0.128 42.209 42.059 0.036 0.000 1.154 78 L HN 0.650 8.911 8.230 0.051 0.000 0.462 79 I N 4.101 124.691 120.570 0.033 0.000 2.339 79 I HA 0.460 4.813 4.170 0.003 -0.182 0.290 79 I C 0.153 176.277 176.117 0.012 0.000 0.994 79 I CA -0.267 61.043 61.300 0.017 0.000 1.191 79 I CB 1.341 39.356 38.000 0.025 0.000 1.343 79 I HN -0.280 7.957 8.210 0.045 0.000 0.458 80 T N 5.108 119.666 114.554 0.006 0.000 3.058 80 T HA 0.260 4.615 4.350 0.008 0.000 0.247 80 T C -0.503 174.200 174.700 0.004 0.000 0.987 80 T CA 0.188 62.291 62.100 0.006 0.000 1.062 80 T CB 2.284 71.157 68.868 0.008 0.000 1.048 80 T HN -0.186 8.053 8.240 -0.001 0.000 0.468 81 K N 0.667 121.076 120.400 0.015 0.000 2.185 81 K HA 0.275 4.611 4.320 0.026 0.000 0.240 81 K C -0.391 176.243 176.600 0.057 0.000 0.983 81 K CA -1.020 55.291 56.287 0.040 0.000 0.873 81 K CB 2.497 35.034 32.500 0.062 0.000 1.118 81 K HN -0.854 7.403 8.250 0.011 0.000 0.441 82 K N -1.341 119.125 120.400 0.110 0.000 2.168 82 K HA 0.011 4.368 4.320 0.063 0.000 0.201 82 K C 0.261 176.978 176.600 0.195 0.000 1.049 82 K CA 2.037 58.401 56.287 0.127 0.000 0.974 82 K CB 1.211 33.740 32.500 0.049 0.000 0.792 82 K HN 0.400 8.734 8.250 0.140 0.000 0.463 83 R N -4.586 116.109 120.500 0.324 0.000 2.739 83 R HA 0.159 4.529 4.340 0.051 0.000 0.271 83 R C -0.103 176.168 176.300 -0.049 0.000 1.010 83 R CA -1.125 55.017 56.100 0.070 0.000 0.897 83 R CB 2.924 33.204 30.300 -0.033 0.000 1.236 83 R HN -0.700 7.934 8.270 0.608 0.000 0.466 84 A N 1.249 124.028 122.820 -0.067 0.000 1.958 84 A HA -0.315 3.987 4.320 -0.030 0.000 0.221 84 A C 1.814 179.323 177.584 -0.125 0.000 1.178 84 A CA 3.694 55.691 52.037 -0.067 0.000 0.642 84 A CB -0.564 18.407 19.000 -0.049 0.000 0.816 84 A HN 0.605 8.726 8.150 -0.048 0.000 0.453 85 S N -3.475 112.071 115.700 -0.256 0.000 2.400 85 S HA -0.224 4.142 4.470 -0.174 0.000 0.232 85 S C -0.014 174.419 174.600 -0.278 0.000 1.025 85 S CA 2.009 60.023 58.200 -0.311 0.000 0.993 85 S CB -0.001 62.935 63.200 -0.440 0.000 0.808 85 S HN -0.024 8.107 8.310 -0.276 0.014 0.478 86 H N 0.549 119.613 119.070 -0.010 0.000 2.604 86 H HA 0.053 4.601 4.556 -0.015 0.000 0.306 86 H C -0.844 174.473 175.328 -0.020 0.000 1.075 86 H CA -1.453 54.587 56.048 -0.014 0.000 1.357 86 H CB 0.230 29.985 29.762 -0.013 0.000 1.426 86 H HN -0.123 7.705 8.280 -0.515 0.144 0.470 87 K N 5.063 125.508 120.400 0.074 0.000 2.202 87 K HA 0.127 4.452 4.320 0.009 0.000 0.264 87 K C -1.170 175.431 176.600 0.001 0.000 1.010 87 K CA -2.453 53.844 56.287 0.017 0.000 0.940 87 K CB -1.018 31.476 32.500 -0.010 0.000 0.983 87 K HN 0.242 8.538 8.250 0.077 0.000 0.475 88 P HA 0.010 4.415 4.420 -0.025 0.000 0.271 88 P C -1.469 175.758 177.300 -0.122 0.000 1.218 88 P CA -0.426 62.642 63.100 -0.053 0.000 0.780 88 P CB 0.499 32.169 31.700 -0.050 0.000 0.901 89 T N -2.444 112.049 114.554 -0.102 0.000 2.863 89 T HA 0.214 4.418 4.350 -0.244 0.000 0.285 89 T C 0.679 175.332 174.700 -0.078 0.000 1.009 89 T CA -2.096 59.923 62.100 -0.135 0.000 0.989 89 T CB 2.819 71.656 68.868 -0.052 0.000 1.004 89 T HN -0.271 7.936 8.240 -0.055 0.000 0.455 90 Y N 4.456 124.762 120.300 0.010 0.000 2.181 90 Y HA -0.411 4.143 4.550 0.006 0.000 0.288 90 Y C 2.009 177.909 175.900 -0.000 0.000 1.146 90 Y CA 3.331 61.433 58.100 0.004 0.000 1.164 90 Y CB -0.726 37.733 38.460 -0.001 0.000 0.982 90 Y HN 0.522 8.666 8.280 -0.225 0.000 0.515 91 E N -1.281 119.011 120.200 0.153 0.000 2.048 91 E HA -0.563 3.834 4.350 0.078 0.000 0.202 91 E C 2.225 178.859 176.600 0.056 0.000 1.021 91 E CA 3.627 60.076 56.400 0.081 0.000 0.825 91 E CB -0.318 29.412 29.700 0.050 0.000 0.756 91 E HN 0.409 8.857 8.360 0.148 0.000 0.454 92 N N -0.318 118.407 118.700 0.041 0.000 2.069 92 N HA -0.302 4.449 4.740 0.019 0.000 0.191 92 N C 2.387 177.921 175.510 0.040 0.000 1.031 92 N CA 2.567 55.633 53.050 0.027 0.000 0.852 92 N CB -0.215 38.279 38.487 0.012 0.000 1.018 92 N HN -0.716 7.685 8.380 0.035 0.000 0.423 93 L N 1.058 122.318 121.223 0.062 0.000 1.976 93 L HA -0.472 3.906 4.340 0.062 0.000 0.223 93 L C 1.301 178.211 176.870 0.066 0.000 1.081 93 L CA 3.592 58.479 54.840 0.078 0.000 0.784 93 L CB -0.393 41.747 42.059 0.134 0.000 0.896 93 L HN -0.259 8.010 8.230 0.066 0.000 0.438 94 Q N -1.956 117.884 119.800 0.066 0.000 2.047 94 Q HA -0.616 3.747 4.340 0.038 0.000 0.211 94 Q C 2.374 178.384 176.000 0.017 0.000 1.005 94 Q CA 3.541 59.366 55.803 0.037 0.000 0.866 94 Q CB -0.056 28.696 28.738 0.024 0.000 0.938 94 Q HN -0.203 8.121 8.270 0.090 0.000 0.414 95 K N -1.724 118.684 120.400 0.013 0.000 2.020 95 K HA -0.402 3.910 4.320 -0.014 0.000 0.212 95 K C 2.658 179.257 176.600 -0.002 0.000 1.050 95 K CA 3.301 59.588 56.287 -0.001 0.000 0.929 95 K CB -0.216 32.286 32.500 0.002 0.000 0.714 95 K HN -0.712 7.551 8.250 0.022 0.000 0.443 96 S N 0.307 116.016 115.700 0.015 0.000 2.380 96 S HA -0.419 4.061 4.470 0.017 0.000 0.229 96 S C 2.096 176.705 174.600 0.015 0.000 1.043 96 S CA 3.733 61.946 58.200 0.021 0.000 1.038 96 S CB -0.233 62.988 63.200 0.034 0.000 0.872 96 S HN -0.042 8.281 8.310 0.022 0.000 0.456 97 L N -0.837 120.402 121.223 0.026 0.000 2.083 97 L HA -0.319 4.064 4.340 0.071 0.000 0.209 97 L C 1.687 178.508 176.870 -0.081 0.000 1.083 97 L CA 3.490 58.352 54.840 0.036 0.000 0.752 97 L CB -0.529 41.594 42.059 0.106 0.000 0.899 97 L HN -0.183 7.973 8.230 0.034 0.094 0.433 98 E N -1.203 118.942 120.200 -0.092 0.000 2.150 98 E HA -0.392 3.820 4.350 -0.229 0.000 0.193 98 E C 2.354 178.887 176.600 -0.113 0.000 0.985 98 E CA 3.109 59.425 56.400 -0.139 0.000 0.814 98 E CB -0.309 29.335 29.700 -0.093 0.000 0.752 98 E HN -0.441 7.790 8.360 -0.050 0.099 0.466 99 A N -1.042 121.740 122.820 -0.063 0.000 1.970 99 A HA -0.130 4.172 4.320 -0.031 0.000 0.216 99 A C 1.816 179.375 177.584 -0.042 0.000 1.170 99 A CA 2.744 54.761 52.037 -0.035 0.000 0.645 99 A CB -0.596 18.401 19.000 -0.007 0.000 0.816 99 A HN 0.046 8.061 8.150 -0.046 0.108 0.447 100 M N -1.057 118.496 119.600 -0.079 0.000 2.064 100 M HA -0.338 4.055 4.480 -0.145 0.000 0.260 100 M C 2.043 178.181 176.300 -0.270 0.000 1.073 100 M CA 3.413 58.600 55.300 -0.189 0.000 1.124 100 M CB 0.199 32.690 32.600 -0.183 0.000 1.326 100 M HN -0.249 7.914 8.290 -0.064 0.088 0.410 101 K N -2.029 118.233 120.400 -0.230 0.000 2.044 101 K HA -0.385 3.843 4.320 -0.154 0.000 0.210 101 K C 1.957 178.477 176.600 -0.133 0.000 1.049 101 K CA 2.986 59.129 56.287 -0.239 0.000 0.927 101 K CB -1.079 31.070 32.500 -0.585 0.000 0.713 101 K HN -0.136 7.984 8.250 -0.218 0.000 0.443 102 S N -0.720 114.914 115.700 -0.110 0.000 2.409 102 S HA -0.442 3.990 4.470 -0.063 0.000 0.237 102 S C 1.846 176.471 174.600 0.041 0.000 1.060 102 S CA 3.338 61.515 58.200 -0.038 0.000 1.052 102 S CB -0.226 62.963 63.200 -0.018 0.000 0.871 102 S HN -0.441 7.782 8.310 -0.144 0.000 0.465 103 H N 1.315 120.370 119.070 -0.025 0.000 2.284 103 H HA -0.229 4.360 4.556 0.054 0.000 0.304 103 H C 1.981 177.369 175.328 0.099 0.000 1.069 103 H CA 3.683 59.773 56.048 0.070 0.000 1.327 103 H CB 0.385 30.290 29.762 0.239 0.000 1.387 103 H HN -0.471 7.742 8.280 0.115 0.136 0.498 104 C N -1.153 118.233 119.300 0.142 0.000 2.336 104 C HA -0.383 4.334 4.460 0.233 -0.118 0.272 104 C C 2.787 177.804 174.990 0.045 0.000 1.160 104 C CA 4.786 63.882 59.018 0.130 0.000 1.783 104 C CB -1.071 26.737 27.740 0.113 0.000 2.050 104 C HN -0.458 7.835 8.230 0.105 0.000 0.443 105 L N -1.089 120.141 121.223 0.012 0.000 1.994 105 L HA -0.397 3.949 4.340 0.011 0.000 0.208 105 L C 1.513 178.366 176.870 -0.027 0.000 1.071 105 L CA 3.232 58.069 54.840 -0.005 0.000 0.745 105 L CB -0.527 41.521 42.059 -0.018 0.000 0.892 105 L HN -0.553 7.680 8.230 0.004 0.000 0.431 106 K N -2.089 118.279 120.400 -0.053 0.000 2.052 106 K HA -0.395 3.897 4.320 -0.047 0.000 0.215 106 K C 1.832 178.374 176.600 -0.096 0.000 1.053 106 K CA 2.864 59.104 56.287 -0.078 0.000 0.934 106 K CB 0.108 32.544 32.500 -0.106 0.000 0.717 106 K HN -0.431 7.794 8.250 -0.041 0.000 0.450 107 N N -3.949 114.665 118.700 -0.143 0.000 2.324 107 N HA 0.030 4.731 4.740 -0.065 0.000 0.192 107 N C 0.873 176.384 175.510 0.003 0.000 1.046 107 N CA 0.557 53.560 53.050 -0.079 0.000 0.898 107 N CB 0.971 39.398 38.487 -0.100 0.000 1.079 107 N HN -0.111 8.152 8.380 -0.197 -0.001 0.456 108 G N -1.259 107.563 108.800 0.036 0.000 2.812 108 G HA2 -0.112 3.871 3.960 0.042 0.000 0.232 108 G HA3 -0.112 3.876 3.960 0.047 0.000 0.232 108 G C -1.830 173.123 174.900 0.087 0.000 2.283 108 G CA -0.097 45.036 45.100 0.054 0.000 0.929 108 G HN -0.016 8.298 8.290 0.041 0.000 0.471 109 V N 2.866 122.853 119.914 0.123 0.000 2.288 109 V HA 0.056 4.254 4.120 0.130 0.000 0.266 109 V C -1.278 174.894 176.094 0.130 0.000 1.048 109 V CA -0.236 62.157 62.300 0.156 0.000 0.842 109 V CB -0.166 31.820 31.823 0.272 0.000 1.064 109 V HN 0.147 8.340 8.190 0.116 0.066 0.472 110 T N 5.371 119.983 114.554 0.096 0.000 3.287 110 T HA 0.143 4.549 4.350 0.093 0.000 0.253 110 T C -1.648 173.097 174.700 0.075 0.000 0.975 110 T CA -0.574 61.575 62.100 0.081 0.000 0.912 110 T CB 0.367 69.270 68.868 0.058 0.000 1.071 110 T HN -0.040 8.249 8.240 0.082 0.000 0.578 111 D N -1.420 119.036 120.400 0.093 0.000 2.861 111 D HA 0.287 5.092 4.640 0.063 -0.127 0.216 111 D C -2.603 173.764 176.300 0.111 0.000 1.323 111 D CA -0.646 53.403 54.000 0.082 0.000 0.917 111 D CB 2.521 43.360 40.800 0.065 0.000 1.582 111 D HN -0.703 7.640 8.370 0.119 0.099 0.576 112 L N 1.775 123.056 121.223 0.097 0.000 2.424 112 L HA 0.357 4.790 4.340 0.155 0.000 0.258 112 L C -2.279 174.659 176.870 0.112 0.000 0.995 112 L CA -0.568 54.345 54.840 0.122 0.000 0.821 112 L CB 5.132 47.262 42.059 0.119 0.000 1.383 112 L HN 0.378 8.647 8.230 0.066 0.000 0.410 113 S N 2.797 118.580 115.700 0.138 0.000 2.619 113 S HA 0.646 5.398 4.470 0.201 -0.162 0.280 113 S C -1.928 172.770 174.600 0.162 0.000 1.150 113 S CA -0.245 58.057 58.200 0.170 0.000 0.978 113 S CB 2.197 65.483 63.200 0.143 0.000 1.041 113 S HN -0.053 8.346 8.310 0.148 0.000 0.485 114 M N 1.363 121.078 119.600 0.191 0.000 2.386 114 M HA 0.789 5.403 4.480 0.223 0.000 0.293 114 M C -3.176 173.243 176.300 0.198 0.000 1.120 114 M CA -2.236 53.185 55.300 0.202 0.000 0.909 114 M CB 2.746 35.462 32.600 0.193 0.000 1.661 114 M HN 0.542 8.958 8.290 0.210 0.000 0.452 115 P HA 0.201 4.817 4.420 0.096 -0.139 0.296 115 P C 0.058 177.394 177.300 0.060 0.000 1.295 115 P CA -0.989 62.182 63.100 0.118 0.000 0.754 115 P CB 0.957 32.748 31.700 0.151 0.000 1.311 116 R N -1.422 119.053 120.500 -0.041 0.000 2.296 116 R HA -0.056 4.044 4.340 -0.400 0.000 0.323 116 R C -0.319 175.989 176.300 0.012 0.000 1.067 116 R CA 0.211 56.201 56.100 -0.184 0.000 0.946 116 R CB -0.424 29.714 30.300 -0.271 0.000 0.991 116 R HN 0.120 8.376 8.270 -0.024 0.000 0.448 117 I N 0.773 121.431 120.570 0.147 0.000 2.404 117 I HA 0.316 4.583 4.170 0.162 0.000 0.293 117 I C -1.284 175.010 176.117 0.295 0.000 0.992 117 I CA -0.874 60.564 61.300 0.229 0.000 1.149 117 I CB 1.752 39.907 38.000 0.259 0.000 1.315 117 I HN -0.050 8.276 8.210 0.194 0.000 0.446 118 G N 4.551 113.469 108.800 0.198 0.000 2.511 118 G HA2 -0.056 4.004 3.960 0.167 0.000 0.230 118 G HA3 -0.056 4.069 3.960 0.275 0.000 0.230 118 G C -0.045 174.934 174.900 0.132 0.000 1.264 118 G CA -0.845 44.373 45.100 0.196 0.000 0.866 118 G HN 0.276 8.655 8.290 0.149 0.000 0.523 119 C N -0.112 119.244 119.300 0.092 0.000 2.727 119 C HA 0.152 4.651 4.460 0.065 0.000 0.401 119 C C 0.792 175.815 174.990 0.056 0.000 1.294 119 C CA -0.470 58.588 59.018 0.067 0.000 2.134 119 C CB 0.029 27.802 27.740 0.055 0.000 2.724 119 C HN 0.097 8.381 8.230 0.090 0.000 0.677 120 G N 1.270 110.098 108.800 0.046 0.000 2.722 120 G HA2 -0.206 3.773 3.960 0.032 0.000 0.686 120 G HA3 -0.206 3.772 3.960 0.031 0.000 0.686 120 G C -0.420 174.510 174.900 0.049 0.000 1.282 120 G CA -0.373 44.750 45.100 0.038 0.000 0.817 120 G HN 0.058 8.374 8.290 0.044 0.000 0.605 121 L N -1.881 119.367 121.223 0.042 0.000 2.202 121 L HA 0.214 4.591 4.340 0.061 0.000 0.205 121 L C -0.087 176.814 176.870 0.051 0.000 1.083 121 L CA 1.432 56.301 54.840 0.049 0.000 0.790 121 L CB 0.136 42.217 42.059 0.038 0.000 0.942 121 L HN 0.269 8.519 8.230 0.033 0.000 0.452 122 D N -2.558 117.864 120.400 0.037 0.000 2.259 122 D HA -0.056 4.609 4.640 0.043 0.000 0.216 122 D C 1.612 177.925 176.300 0.022 0.000 0.961 122 D CA 1.237 55.256 54.000 0.033 0.000 0.878 122 D CB -0.283 40.530 40.800 0.021 0.000 1.009 122 D HN -0.252 8.136 8.370 0.030 0.000 0.490 123 R N -1.753 118.752 120.500 0.008 0.000 2.171 123 R HA -0.265 4.050 4.340 -0.042 0.000 0.232 123 R C 0.798 177.063 176.300 -0.058 0.000 1.116 123 R CA 2.136 58.221 56.100 -0.026 0.000 0.901 123 R CB -0.038 30.253 30.300 -0.015 0.000 0.850 123 R HN -0.146 8.133 8.270 0.015 0.000 0.431 124 L N -6.091 115.134 121.223 0.004 0.000 2.250 124 L HA 0.348 4.699 4.340 0.018 0.000 0.252 124 L C -1.756 175.231 176.870 0.194 0.000 1.054 124 L CA -1.455 53.425 54.840 0.066 0.000 0.856 124 L CB 4.054 46.141 42.059 0.046 0.000 1.443 124 L HN -0.642 7.608 8.230 0.034 0.000 0.427 125 Q N -2.627 117.360 119.800 0.312 0.000 2.275 125 Q HA 0.324 4.798 4.340 0.223 0.000 0.258 125 Q C -0.145 176.007 176.000 0.253 0.000 0.960 125 Q CA -1.170 54.781 55.803 0.246 0.000 0.801 125 Q CB 3.004 31.854 28.738 0.185 0.000 1.302 125 Q HN -0.222 8.333 8.270 0.475 0.000 0.433 126 W N 8.368 129.724 121.300 0.092 0.000 2.275 126 W HA -0.525 4.192 4.660 0.095 0.000 0.321 126 W C 0.855 177.407 176.519 0.056 0.000 1.269 126 W CA 3.968 61.360 57.345 0.077 0.000 1.274 126 W CB 0.084 29.578 29.460 0.056 0.000 1.141 126 W HN 0.753 9.176 8.180 0.406 0.000 0.493 127 E N -1.893 118.311 120.200 0.007 0.000 2.108 127 E HA -0.614 3.632 4.350 -0.175 0.000 0.203 127 E C 2.335 178.784 176.600 -0.252 0.000 1.022 127 E CA 3.539 59.861 56.400 -0.130 0.000 0.823 127 E CB -0.292 29.403 29.700 -0.008 0.000 0.744 127 E HN 0.347 8.830 8.360 0.209 0.002 0.456 128 N N -1.572 117.000 118.700 -0.213 0.000 2.062 128 N HA -0.219 4.331 4.740 -0.317 0.000 0.191 128 N C 2.423 177.719 175.510 -0.358 0.000 1.042 128 N CA 2.916 55.763 53.050 -0.339 0.000 0.845 128 N CB 0.032 38.174 38.487 -0.575 0.000 1.024 128 N HN -0.097 8.116 8.380 -0.100 0.106 0.424 129 V N 0.522 120.272 119.914 -0.274 0.000 2.220 129 V HA -0.570 3.470 4.120 -0.133 0.000 0.250 129 V C 1.577 177.386 176.094 -0.475 0.000 1.056 129 V CA 4.556 66.705 62.300 -0.253 0.000 1.016 129 V CB -0.240 31.525 31.823 -0.097 0.000 0.639 129 V HN -0.598 7.507 8.190 -0.141 0.000 0.446 130 S N -1.621 113.486 115.700 -0.989 0.000 2.409 130 S HA -0.485 3.417 4.470 -0.947 0.000 0.237 130 S C 1.729 176.068 174.600 -0.435 0.000 1.060 130 S CA 3.479 61.093 58.200 -0.978 0.000 1.052 130 S CB -0.167 62.273 63.200 -1.267 0.000 0.871 130 S HN -0.002 7.511 8.310 -1.327 0.000 0.465 131 A N 0.243 122.851 122.820 -0.354 0.000 1.872 131 A HA -0.196 4.021 4.320 -0.172 0.000 0.214 131 A C 1.990 179.486 177.584 -0.147 0.000 1.187 131 A CA 2.716 54.627 52.037 -0.210 0.000 0.614 131 A CB -0.775 18.107 19.000 -0.196 0.000 0.826 131 A HN -0.409 7.357 8.150 -0.418 0.133 0.442 132 M N -0.173 119.335 119.600 -0.155 0.000 2.149 132 M HA -0.331 4.324 4.480 -0.067 -0.216 0.261 132 M C 2.366 178.667 176.300 0.002 0.000 1.064 132 M CA 2.907 58.162 55.300 -0.074 0.000 1.102 132 M CB -0.363 32.202 32.600 -0.059 0.000 1.369 132 M HN -0.266 7.807 8.290 -0.212 0.090 0.408 133 I N -2.976 117.586 120.570 -0.013 0.000 2.454 133 I HA -0.587 3.755 4.170 0.288 0.000 0.254 133 I C 1.702 177.901 176.117 0.136 0.000 1.156 133 I CA 3.657 65.014 61.300 0.095 0.000 1.433 133 I CB -0.940 37.014 38.000 -0.077 0.000 1.082 133 I HN -0.218 7.916 8.210 -0.108 0.012 0.432 134 E N -0.313 119.899 120.200 0.020 0.000 2.051 134 E HA -0.366 4.006 4.350 0.037 0.000 0.189 134 E C 1.977 178.609 176.600 0.053 0.000 0.979 134 E CA 3.025 59.438 56.400 0.023 0.000 0.803 134 E CB -0.008 29.672 29.700 -0.033 0.000 0.761 134 E HN -0.178 7.994 8.360 -0.043 0.163 0.451 135 E N -1.230 118.982 120.200 0.020 0.000 2.106 135 E HA -0.224 4.272 4.350 0.001 -0.146 0.192 135 E C 2.271 178.879 176.600 0.012 0.000 0.984 135 E CA 2.439 58.842 56.400 0.006 0.000 0.806 135 E CB -0.135 29.553 29.700 -0.020 0.000 0.750 135 E HN -0.465 7.893 8.360 -0.004 0.000 0.458 136 V N -1.666 118.272 119.914 0.040 0.000 2.307 136 V HA -0.293 3.779 4.120 -0.079 0.000 0.245 136 V C 1.014 177.035 176.094 -0.122 0.000 1.045 136 V CA 2.249 64.527 62.300 -0.038 0.000 1.024 136 V CB -0.123 31.689 31.823 -0.018 0.000 0.651 136 V HN 0.064 8.298 8.190 0.073 0.000 0.449 137 F N -3.863 116.064 119.950 -0.038 0.000 2.765 137 F HA -0.028 4.481 4.527 -0.030 0.000 0.302 137 F C 1.341 177.123 175.800 -0.030 0.000 1.111 137 F CA 0.662 58.643 58.000 -0.032 0.000 1.359 137 F CB -0.028 38.953 39.000 -0.031 0.000 1.097 137 F HN -0.629 7.916 8.300 0.409 0.000 0.577 138 E N 0.668 120.933 120.200 0.108 0.000 2.169 138 E HA -0.378 3.990 4.350 0.058 0.017 0.202 138 E C -0.014 176.606 176.600 0.033 0.000 1.016 138 E CA 2.551 58.982 56.400 0.052 0.000 0.817 138 E CB -0.446 29.265 29.700 0.018 0.000 0.736 138 E HN -0.186 7.987 8.360 0.097 0.246 0.462 139 A N 0.693 123.519 122.820 0.010 0.000 3.150 139 A HA 0.309 4.633 4.320 0.007 0.000 0.328 139 A C -1.423 176.155 177.584 -0.010 0.000 1.104 139 A CA -0.694 51.341 52.037 -0.003 0.000 0.937 139 A CB -0.432 18.556 19.000 -0.020 0.000 1.073 139 A HN -0.252 7.879 8.150 -0.006 0.015 0.497 140 T N -1.414 113.157 114.554 0.028 0.000 2.762 140 T HA 0.177 4.529 4.350 0.003 0.000 0.301 140 T C -1.652 173.090 174.700 0.070 0.000 1.299 140 T CA -0.928 61.193 62.100 0.036 0.000 1.005 140 T CB 2.529 71.421 68.868 0.040 0.000 1.377 140 T HN -0.641 7.630 8.240 0.052 0.000 0.504 141 D N 0.206 120.648 120.400 0.071 0.000 2.788 141 D HA 0.265 4.940 4.640 0.059 0.000 0.289 141 D C -1.224 175.128 176.300 0.086 0.000 1.340 141 D CA -0.026 54.013 54.000 0.065 0.000 0.831 141 D CB 0.264 41.088 40.800 0.040 0.000 1.103 141 D HN 0.210 8.617 8.370 0.061 0.000 0.476 142 I N -0.645 120.010 120.570 0.142 0.000 2.433 142 I HA 0.028 4.262 4.170 0.107 0.000 0.292 142 I C -0.894 175.272 176.117 0.080 0.000 1.001 142 I CA -1.005 60.384 61.300 0.148 0.000 1.119 142 I CB 2.549 40.707 38.000 0.263 0.000 1.289 142 I HN -0.607 7.654 8.210 0.190 0.064 0.438 143 K N 6.762 127.182 120.400 0.033 0.000 2.183 143 K HA 0.230 4.522 4.320 -0.046 0.000 0.274 143 K C -1.370 175.196 176.600 -0.056 0.000 1.009 143 K CA -0.653 55.621 56.287 -0.022 0.000 0.888 143 K CB 1.308 33.804 32.500 -0.007 0.000 1.078 143 K HN -0.146 8.134 8.250 0.051 0.000 0.459 144 I N 3.280 123.774 120.570 -0.127 0.000 2.740 144 I HA 0.586 4.933 4.170 -0.061 -0.214 0.303 144 I C -0.582 175.482 176.117 -0.087 0.000 1.044 144 I CA -1.403 59.820 61.300 -0.128 0.000 1.064 144 I CB 4.295 42.125 38.000 -0.284 0.000 1.249 144 I HN 0.419 8.541 8.210 -0.147 0.000 0.433 145 T N 5.902 120.449 114.554 -0.011 0.000 2.916 145 T HA 0.450 4.839 4.350 -0.125 -0.114 0.298 145 T C -1.780 172.956 174.700 0.060 0.000 1.031 145 T CA -0.461 61.617 62.100 -0.036 0.000 0.993 145 T CB 2.679 71.520 68.868 -0.044 0.000 1.045 145 T HN -0.058 8.207 8.240 0.042 0.000 0.454 146 V N 6.517 126.422 119.914 -0.015 0.000 2.313 146 V HA 0.459 4.945 4.120 0.190 -0.252 0.278 146 V C -0.987 175.129 176.094 0.037 0.000 1.017 146 V CA -1.751 60.613 62.300 0.107 0.000 0.823 146 V CB 1.281 33.219 31.823 0.191 0.000 1.010 146 V HN 0.869 8.981 8.190 -0.130 0.000 0.443 147 Y N 7.494 127.780 120.300 -0.023 0.000 2.304 147 Y HA 0.244 4.945 4.550 -0.030 -0.169 0.328 147 Y C 0.343 176.193 175.900 -0.083 0.000 1.123 147 Y CA -0.431 57.634 58.100 -0.058 0.000 1.218 147 Y CB 1.266 39.656 38.460 -0.117 0.000 1.207 147 Y HN 0.555 9.117 8.280 0.470 0.000 0.495 148 T N 1.290 115.863 114.554 0.031 0.000 2.930 148 T HA 0.339 4.660 4.350 -0.048 0.000 0.313 148 T C -1.417 173.267 174.700 -0.027 0.000 1.019 148 T CA -1.213 60.864 62.100 -0.038 0.000 1.004 148 T CB 0.481 69.284 68.868 -0.109 0.000 0.987 148 T HN 0.767 9.017 8.240 0.016 0.000 0.456 149 L N 0.000 121.208 121.223 -0.024 0.000 2.949 149 L HA 0.000 4.328 4.340 -0.020 0.000 0.249 149 L CA 0.000 54.828 54.840 -0.021 0.000 0.813 149 L CB 0.000 42.047 42.059 -0.019 0.000 0.961 149 L HN 0.000 8.213 8.230 -0.028 0.000 0.502