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 1ugk_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGLGT LFFSLEYNFE RKAFVVNIKE ARGLPAMDEQ SMTSDPYIKM DATA SEQUENCE TILPEKKHKV KTRVLRKTLD PAFDETFTFY GIPYTQIQEL ALHFTILSFD DATA SEQUENCE RFSRDDIIGE VLIPLSGIEL SEGKMLMNRE IISGPSSG 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 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.901 174.900 0.001 0.000 0.946 1 G CA 0.000 45.101 45.100 0.001 0.000 0.502 2 S N -1.131 114.570 115.700 0.002 0.000 2.578 2 S HA 0.772 5.243 4.470 0.001 0.000 0.272 2 S C -1.975 172.626 174.600 0.002 0.000 1.145 2 S CA -0.362 57.839 58.200 0.002 0.000 0.835 2 S CB 1.892 65.093 63.200 0.002 0.000 1.104 2 S HN 0.361 8.672 8.310 0.002 0.000 0.458 3 S N 1.076 116.778 115.700 0.002 0.000 2.545 3 S HA 0.618 5.089 4.470 0.003 0.000 0.259 3 S C -1.860 172.742 174.600 0.003 0.000 1.092 3 S CA 0.398 58.599 58.200 0.003 0.000 1.054 3 S CB 1.537 64.739 63.200 0.003 0.000 1.146 3 S HN 0.493 8.805 8.310 0.002 0.000 0.447 4 G N 3.492 112.294 108.800 0.003 0.000 3.220 4 G HA2 0.129 4.092 3.960 0.004 0.000 0.636 4 G HA3 0.129 4.091 3.960 0.003 0.000 0.636 4 G C -1.661 173.241 174.900 0.003 0.000 1.226 4 G CA -0.878 44.224 45.100 0.003 0.000 1.177 4 G HN 0.398 8.690 8.290 0.004 0.000 0.527 5 S N 1.319 117.022 115.700 0.004 0.000 2.288 5 S HA 0.181 4.653 4.470 0.004 0.000 0.258 5 S C -0.551 174.052 174.600 0.004 0.000 0.919 5 S CA -0.396 57.806 58.200 0.004 0.000 1.010 5 S CB 0.544 63.746 63.200 0.004 0.000 1.231 5 S HN 0.260 8.572 8.310 0.004 0.000 0.403 6 S N 3.009 118.712 115.700 0.005 0.000 2.651 6 S HA 0.501 4.974 4.470 0.005 0.000 0.291 6 S C -1.013 173.589 174.600 0.004 0.000 1.141 6 S CA 0.050 58.253 58.200 0.005 0.000 1.027 6 S CB 1.034 64.237 63.200 0.006 0.000 1.043 6 S HN 0.332 8.645 8.310 0.004 0.000 0.530 7 G N 1.895 110.697 108.800 0.003 0.000 2.451 7 G HA2 -0.134 3.827 3.960 0.001 0.000 0.083 7 G HA3 -0.134 3.827 3.960 0.001 0.000 0.083 7 G C -2.247 172.651 174.900 -0.004 0.000 1.107 7 G CA -0.038 45.063 45.100 0.001 0.000 1.117 7 G HN 0.083 8.375 8.290 0.004 0.000 0.454 8 L N 0.845 122.064 121.223 -0.008 0.000 3.709 8 L HA -0.371 3.957 4.340 -0.021 0.000 0.626 8 L C -0.379 176.476 176.870 -0.025 0.000 1.119 8 L CA -0.205 54.625 54.840 -0.016 0.000 0.996 8 L CB -1.548 40.504 42.059 -0.012 0.000 1.327 8 L HN 0.125 8.352 8.230 -0.005 0.000 0.808 9 G N 0.948 109.726 108.800 -0.037 0.000 2.335 9 G HA2 0.055 3.923 3.960 -0.037 0.000 0.285 9 G HA3 0.055 4.029 3.960 -0.070 -0.056 0.285 9 G C -1.151 173.692 174.900 -0.094 0.000 1.448 9 G CA 0.055 45.120 45.100 -0.058 0.000 1.070 9 G HN 0.465 8.690 8.290 -0.032 0.046 0.564 10 T N -0.197 114.247 114.554 -0.183 0.000 2.949 10 T HA 0.548 4.905 4.350 -0.147 -0.095 0.287 10 T C -1.467 172.958 174.700 -0.458 0.000 1.034 10 T CA -0.364 61.575 62.100 -0.269 0.000 1.018 10 T CB 3.063 71.782 68.868 -0.248 0.000 1.135 10 T HN 0.501 8.510 8.240 -0.214 0.102 0.532 11 L N 1.742 122.725 121.223 -0.400 0.000 2.406 11 L HA 0.364 4.445 4.340 -0.432 0.000 0.272 11 L C -2.983 173.814 176.870 -0.122 0.000 0.980 11 L CA -0.790 53.846 54.840 -0.341 0.000 0.831 11 L CB 2.125 44.049 42.059 -0.225 0.000 1.253 11 L HN 0.267 8.365 8.230 -0.220 0.000 0.406 12 F N 5.427 125.448 119.950 0.119 0.000 2.450 12 F HA 0.731 5.500 4.527 0.191 -0.128 0.332 12 F C -0.299 175.643 175.800 0.237 0.000 1.093 12 F CA -2.503 55.593 58.000 0.160 0.000 1.003 12 F CB 1.838 40.874 39.000 0.061 0.000 1.151 12 F HN 0.055 8.244 8.300 -0.185 0.000 0.474 13 F N -3.680 116.332 119.950 0.102 0.000 2.770 13 F HA 0.425 5.046 4.527 0.033 -0.074 0.313 13 F C -2.806 173.044 175.800 0.084 0.000 1.154 13 F CA -1.194 56.816 58.000 0.018 0.000 0.923 13 F CB 3.150 42.039 39.000 -0.185 0.000 1.301 13 F HN 0.837 9.193 8.300 0.092 0.000 0.449 14 S N 0.034 115.780 115.700 0.076 0.000 2.672 14 S HA 0.481 4.965 4.470 -0.175 -0.119 0.291 14 S C -1.173 173.526 174.600 0.165 0.000 1.145 14 S CA -0.778 57.422 58.200 0.001 0.000 1.013 14 S CB 2.375 65.577 63.200 0.004 0.000 1.017 14 S HN 0.018 8.461 8.310 0.221 0.000 0.487 15 L N 4.321 125.665 121.223 0.202 0.000 2.436 15 L HA 0.316 4.860 4.340 0.341 0.000 0.265 15 L C -0.513 176.512 176.870 0.258 0.000 1.168 15 L CA -0.527 54.503 54.840 0.316 0.000 0.815 15 L CB 0.107 42.416 42.059 0.416 0.000 1.109 15 L HN -0.013 8.286 8.230 0.115 0.000 0.462 16 E N -0.698 119.674 120.200 0.287 0.000 2.363 16 E HA 0.267 4.794 4.350 0.295 0.000 0.281 16 E C -3.017 173.756 176.600 0.288 0.000 0.953 16 E CA -0.555 55.996 56.400 0.252 0.000 0.778 16 E CB 4.351 34.136 29.700 0.141 0.000 1.220 16 E HN 0.582 9.131 8.360 0.315 0.000 0.431 17 Y N 5.337 125.657 120.300 0.032 0.000 2.331 17 Y HA 0.391 5.038 4.550 0.019 -0.086 0.334 17 Y C -1.071 174.611 175.900 -0.362 0.000 0.960 17 Y CA -1.240 56.726 58.100 -0.224 0.000 1.130 17 Y CB 2.120 40.197 38.460 -0.638 0.000 1.164 17 Y HN 0.359 8.817 8.280 0.296 0.000 0.458 18 N N 9.488 127.852 118.700 -0.559 0.000 2.950 18 N HA -0.119 4.556 4.740 -0.107 0.000 0.313 18 N C 1.197 176.495 175.510 -0.353 0.000 1.213 18 N CA -0.830 52.013 53.050 -0.345 0.000 1.184 18 N CB -1.534 36.742 38.487 -0.352 0.000 1.454 18 N HN 0.461 8.370 8.380 -0.630 0.093 0.532 19 F N 2.877 122.793 119.950 -0.056 0.000 2.115 19 F HA -0.476 4.130 4.527 0.132 0.000 0.300 19 F C 2.149 177.940 175.800 -0.016 0.000 1.092 19 F CA 3.949 61.973 58.000 0.040 0.000 1.245 19 F CB -0.273 38.769 39.000 0.070 0.000 0.995 19 F HN 0.822 9.166 8.300 0.145 0.044 0.481 20 E N -0.107 120.198 120.200 0.176 0.000 2.086 20 E HA -0.337 4.078 4.350 0.108 0.000 0.200 20 E C 0.875 177.518 176.600 0.072 0.000 1.012 20 E CA 2.808 59.269 56.400 0.102 0.000 0.812 20 E CB -0.241 29.505 29.700 0.077 0.000 0.743 20 E HN 0.424 8.907 8.360 0.205 0.000 0.453 21 R N -3.799 116.726 120.500 0.043 0.000 2.586 21 R HA 0.102 4.499 4.340 0.095 0.000 0.336 21 R C -1.156 175.165 176.300 0.035 0.000 1.060 21 R CA -0.970 55.185 56.100 0.092 0.000 1.079 21 R CB -0.291 30.150 30.300 0.235 0.000 1.317 21 R HN -0.540 7.642 8.270 -0.004 0.086 0.568 22 K N -0.847 119.511 120.400 -0.070 0.000 4.075 22 K HA -0.444 3.757 4.320 -0.197 0.002 0.278 22 K C -2.001 174.364 176.600 -0.391 0.000 0.862 22 K CA 0.828 57.028 56.287 -0.146 0.000 0.762 22 K CB -2.195 30.364 32.500 0.098 0.000 1.660 22 K HN -0.022 7.985 8.250 -0.021 0.231 0.437 23 A N -2.049 120.214 122.820 -0.928 0.000 2.527 23 A HA 0.575 4.625 4.320 -0.535 -0.051 0.293 23 A C -2.176 174.825 177.584 -0.972 0.000 1.117 23 A CA -1.880 49.645 52.037 -0.853 0.000 0.723 23 A CB 3.511 21.838 19.000 -1.121 0.000 1.313 23 A HN -0.402 6.929 8.150 -1.125 0.144 0.411 24 F N 0.113 119.764 119.950 -0.498 0.000 2.422 24 F HA 0.271 4.753 4.527 -0.075 0.000 0.333 24 F C -2.374 173.406 175.800 -0.034 0.000 1.095 24 F CA -2.318 55.638 58.000 -0.074 0.000 1.038 24 F CB 3.539 42.697 39.000 0.263 0.000 1.156 24 F HN 0.472 8.611 8.300 -0.091 0.107 0.483 25 V N 5.681 125.470 119.914 -0.208 0.000 2.525 25 V HA 0.625 4.735 4.120 -0.470 -0.273 0.299 25 V C -1.804 174.073 176.094 -0.362 0.000 1.034 25 V CA -2.063 60.027 62.300 -0.350 0.000 0.863 25 V CB 2.879 34.586 31.823 -0.194 0.000 0.999 25 V HN 1.189 9.423 8.190 0.215 0.085 0.423 26 V N 7.202 126.949 119.914 -0.278 0.000 2.284 26 V HA 0.165 4.315 4.120 0.051 0.000 0.274 26 V C -1.865 174.331 176.094 0.170 0.000 1.023 26 V CA -1.141 61.155 62.300 -0.007 0.000 0.808 26 V CB 0.418 32.256 31.823 0.024 0.000 1.035 26 V HN 0.037 8.115 8.190 -0.186 0.000 0.445 27 N N 7.856 126.645 118.700 0.148 0.000 2.514 27 N HA 0.103 5.004 4.740 0.020 -0.148 0.277 27 N C -1.485 174.146 175.510 0.201 0.000 1.126 27 N CA -0.308 52.807 53.050 0.109 0.000 0.978 27 N CB 2.312 40.840 38.487 0.068 0.000 1.106 27 N HN -0.373 8.100 8.380 0.156 0.000 0.461 28 I N 6.132 126.793 120.570 0.152 0.000 2.371 28 I HA 0.164 4.402 4.170 0.113 0.000 0.282 28 I C -1.148 175.081 176.117 0.186 0.000 1.031 28 I CA -0.955 60.430 61.300 0.141 0.000 1.180 28 I CB 0.878 38.951 38.000 0.121 0.000 1.336 28 I HN 0.328 8.475 8.210 0.085 0.114 0.467 29 K N 7.679 128.198 120.400 0.198 0.000 3.017 29 K HA -0.199 4.215 4.320 0.157 0.000 0.359 29 K C -0.339 176.419 176.600 0.262 0.000 1.033 29 K CA 1.469 57.881 56.287 0.208 0.000 1.190 29 K CB 0.399 33.038 32.500 0.231 0.000 1.083 29 K HN 0.434 8.813 8.250 0.215 0.000 0.470 30 E N -4.103 116.231 120.200 0.223 0.000 2.264 30 E HA 0.162 4.533 4.350 0.035 0.000 0.260 30 E C -2.148 174.493 176.600 0.069 0.000 0.961 30 E CA -1.408 55.046 56.400 0.089 0.000 0.834 30 E CB 3.029 32.719 29.700 -0.016 0.000 1.230 30 E HN -0.102 8.433 8.360 0.291 0.000 0.412 31 A N -1.241 121.560 122.820 -0.032 0.000 2.343 31 A HA 0.533 4.732 4.320 -0.359 -0.094 0.316 31 A C -1.876 175.623 177.584 -0.143 0.000 1.104 31 A CA -1.547 50.408 52.037 -0.137 0.000 0.768 31 A CB 3.231 22.244 19.000 0.020 0.000 1.213 31 A HN 0.197 8.272 8.150 -0.125 0.000 0.456 32 R N 2.894 123.252 120.500 -0.237 0.000 2.637 32 R HA 0.262 4.574 4.340 -0.048 0.000 0.291 32 R C -0.070 176.178 176.300 -0.087 0.000 0.963 32 R CA -1.633 54.412 56.100 -0.093 0.000 0.901 32 R CB 3.165 33.482 30.300 0.028 0.000 1.160 32 R HN -0.187 7.793 8.270 -0.484 0.000 0.457 33 G N 2.391 111.170 108.800 -0.034 0.000 2.255 33 G HA2 -0.413 3.543 3.960 -0.006 0.000 0.239 33 G HA3 -0.413 3.533 3.960 -0.024 0.000 0.239 33 G C -1.627 173.259 174.900 -0.023 0.000 1.083 33 G CA 0.101 45.188 45.100 -0.022 0.000 0.826 33 G HN 0.427 8.706 8.290 -0.018 0.000 0.493 34 L N -0.318 120.896 121.223 -0.014 0.000 2.290 34 L HA 0.191 4.527 4.340 -0.007 0.000 0.284 34 L C -1.876 175.000 176.870 0.010 0.000 1.078 34 L CA -2.534 52.306 54.840 0.001 0.000 0.815 34 L CB 0.040 42.111 42.059 0.020 0.000 1.162 34 L HN -0.133 8.089 8.230 -0.013 0.000 0.435 35 P HA 0.096 4.522 4.420 0.011 0.000 0.281 35 P C -1.349 175.965 177.300 0.023 0.000 1.252 35 P CA -0.622 62.486 63.100 0.013 0.000 0.778 35 P CB 0.264 31.970 31.700 0.009 0.000 0.895 36 A N 2.957 125.789 122.820 0.020 0.000 2.466 36 A HA -0.097 4.243 4.320 0.032 0.000 0.238 36 A C -0.453 177.145 177.584 0.024 0.000 1.074 36 A CA -0.050 52.001 52.037 0.024 0.000 0.774 36 A CB 0.787 19.797 19.000 0.016 0.000 1.015 36 A HN 0.232 8.391 8.150 0.015 0.000 0.498 37 M N -0.540 119.077 119.600 0.029 0.000 2.627 37 M HA 0.082 4.574 4.480 0.019 0.000 0.236 37 M C 0.094 176.400 176.300 0.010 0.000 1.483 37 M CA 0.161 55.475 55.300 0.025 0.000 1.139 37 M CB 1.103 33.730 32.600 0.045 0.000 1.399 37 M HN 0.485 8.795 8.290 0.034 0.000 0.549 38 D N 0.818 121.225 120.400 0.011 0.000 2.345 38 D HA 0.035 4.664 4.640 -0.018 0.000 0.247 38 D C -0.668 175.627 176.300 -0.008 0.000 1.108 38 D CA 0.165 54.163 54.000 -0.004 0.000 0.894 38 D CB 1.513 42.314 40.800 0.003 0.000 1.203 38 D HN -0.615 7.768 8.370 0.023 0.000 0.430 39 E N 3.163 123.352 120.200 -0.020 0.000 2.674 39 E HA 0.174 4.518 4.350 -0.010 0.000 0.240 39 E C -0.903 175.687 176.600 -0.016 0.000 1.213 39 E CA -0.338 56.052 56.400 -0.018 0.000 1.357 39 E CB -1.025 28.660 29.700 -0.024 0.000 1.467 39 E HN 0.282 8.622 8.360 -0.033 0.000 0.448 40 Q N -0.565 119.229 119.800 -0.009 0.000 2.579 40 Q HA 0.072 4.406 4.340 -0.009 0.000 0.198 40 Q C 0.308 176.307 176.000 -0.001 0.000 0.769 40 Q CA 0.468 56.268 55.803 -0.006 0.000 0.861 40 Q CB 1.552 30.289 28.738 -0.002 0.000 1.227 40 Q HN -0.203 8.016 8.270 -0.004 0.048 0.615 41 S N -0.521 115.181 115.700 0.003 0.000 2.751 41 S HA 0.049 4.521 4.470 0.003 0.000 0.247 41 S C -0.532 174.072 174.600 0.006 0.000 1.103 41 S CA 0.097 58.300 58.200 0.005 0.000 1.090 41 S CB 0.421 63.625 63.200 0.007 0.000 0.928 41 S HN -0.086 8.227 8.310 0.005 0.000 0.502 42 M N 0.732 120.335 119.600 0.005 0.000 2.350 42 M HA -0.290 4.194 4.480 0.006 0.000 0.190 42 M C -1.897 174.409 176.300 0.011 0.000 0.710 42 M CA 1.089 56.393 55.300 0.007 0.000 0.495 42 M CB -2.133 30.471 32.600 0.005 0.000 1.136 42 M HN -0.007 8.230 8.290 0.003 0.054 0.901 43 T N -2.978 111.585 114.554 0.015 0.000 2.711 43 T HA 0.217 4.581 4.350 0.023 0.000 0.302 43 T C -2.533 172.186 174.700 0.031 0.000 1.373 43 T CA -1.443 60.671 62.100 0.022 0.000 1.000 43 T CB 1.417 70.298 68.868 0.021 0.000 1.483 43 T HN -0.595 7.653 8.240 0.013 0.000 0.499 44 S N -0.972 114.755 115.700 0.046 0.000 2.655 44 S HA 0.179 4.681 4.470 0.053 0.000 0.266 44 S C -2.410 172.247 174.600 0.095 0.000 1.149 44 S CA -0.558 57.681 58.200 0.065 0.000 0.818 44 S CB 2.911 66.154 63.200 0.072 0.000 1.130 44 S HN -0.128 8.210 8.310 0.047 0.000 0.476 45 D N 0.387 120.865 120.400 0.130 0.000 2.551 45 D HA 0.589 5.327 4.640 0.164 0.000 0.294 45 D C -1.920 174.556 176.300 0.294 0.000 1.201 45 D CA -2.263 51.848 54.000 0.185 0.000 0.941 45 D CB 0.112 41.015 40.800 0.171 0.000 0.995 45 D HN -0.005 8.545 8.370 0.125 -0.105 0.502 46 P HA 0.028 4.784 4.420 0.416 -0.086 0.276 46 P C -2.109 175.499 177.300 0.512 0.000 1.244 46 P CA -0.691 62.625 63.100 0.360 0.000 0.801 46 P CB 0.831 32.663 31.700 0.219 0.000 1.006 47 Y N -6.188 114.191 120.300 0.132 0.000 2.480 47 Y HA 0.250 4.747 4.550 -0.088 0.000 0.329 47 Y C -2.687 173.097 175.900 -0.193 0.000 1.127 47 Y CA -1.572 56.497 58.100 -0.051 0.000 1.037 47 Y CB 1.743 40.182 38.460 -0.035 0.000 1.320 47 Y HN -0.555 7.813 8.280 0.148 0.000 0.446 48 I N 2.833 123.074 120.570 -0.548 0.000 2.365 48 I HA 0.386 4.538 4.170 -0.426 -0.238 0.291 48 I C -0.388 175.548 176.117 -0.303 0.000 1.004 48 I CA -0.961 60.075 61.300 -0.441 0.000 1.311 48 I CB 1.494 39.267 38.000 -0.378 0.000 1.401 48 I HN -0.037 7.576 8.210 -0.994 0.000 0.491 49 K N 6.250 126.496 120.400 -0.256 0.000 2.156 49 K HA 0.231 4.508 4.320 -0.072 0.000 0.271 49 K C -1.565 175.001 176.600 -0.057 0.000 0.995 49 K CA -0.714 55.496 56.287 -0.128 0.000 0.890 49 K CB 2.130 34.552 32.500 -0.130 0.000 1.073 49 K HN 0.395 8.344 8.250 -0.313 0.112 0.454 50 M N 5.305 124.871 119.600 -0.056 0.000 2.363 50 M HA 0.294 4.766 4.480 -0.013 0.000 0.343 50 M C -1.929 174.293 176.300 -0.129 0.000 1.165 50 M CA -0.306 54.961 55.300 -0.056 0.000 1.046 50 M CB 3.202 35.776 32.600 -0.044 0.000 1.648 50 M HN 1.005 9.125 8.290 -0.094 0.113 0.452 51 T N 5.965 120.430 114.554 -0.147 0.000 3.041 51 T HA 0.357 4.775 4.350 -0.135 -0.149 0.321 51 T C -1.369 173.251 174.700 -0.132 0.000 1.184 51 T CA -0.297 61.728 62.100 -0.124 0.000 1.050 51 T CB 3.518 72.350 68.868 -0.059 0.000 1.159 51 T HN -0.199 7.913 8.240 -0.213 0.000 0.469 52 I N 7.456 127.952 120.570 -0.124 0.000 2.282 52 I HA 0.176 4.443 4.170 -0.041 -0.122 0.290 52 I C -1.363 174.698 176.117 -0.093 0.000 1.090 52 I CA -0.148 61.104 61.300 -0.080 0.000 1.231 52 I CB -0.751 37.207 38.000 -0.070 0.000 1.434 52 I HN 0.225 8.350 8.210 -0.141 0.000 0.487 53 L N 7.990 129.156 121.223 -0.095 0.000 2.421 53 L HA 0.329 4.668 4.340 -0.117 -0.069 0.263 53 L C -1.210 175.603 176.870 -0.094 0.000 1.122 53 L CA -2.258 52.516 54.840 -0.109 0.000 0.804 53 L CB -1.334 40.644 42.059 -0.135 0.000 1.150 53 L HN 1.127 9.193 8.230 -0.092 0.108 0.457 54 P HA -0.082 4.266 4.420 -0.119 0.000 0.217 54 P C 0.359 177.595 177.300 -0.107 0.000 1.154 54 P CA 1.560 64.597 63.100 -0.104 0.000 0.841 54 P CB -0.102 31.544 31.700 -0.091 0.000 0.790 55 E N -0.368 119.771 120.200 -0.101 0.000 2.332 55 E HA -0.454 3.835 4.350 -0.101 0.000 0.243 55 E C 0.676 177.203 176.600 -0.123 0.000 1.088 55 E CA 1.321 57.653 56.400 -0.112 0.000 1.048 55 E CB -0.895 28.729 29.700 -0.127 0.000 0.911 55 E HN 0.021 8.325 8.360 -0.092 0.000 0.487 56 K N -3.872 116.450 120.400 -0.129 0.000 3.446 56 K HA -0.356 3.932 4.320 -0.122 -0.041 0.312 56 K C -0.025 176.492 176.600 -0.138 0.000 1.329 56 K CA 1.568 57.779 56.287 -0.125 0.000 0.935 56 K CB -0.932 31.499 32.500 -0.115 0.000 1.281 56 K HN 0.445 8.513 8.250 -0.126 0.107 0.457 57 K N -1.947 118.340 120.400 -0.188 0.000 1.975 57 K HA -0.250 3.966 4.320 -0.174 0.000 0.217 57 K C 0.155 176.623 176.600 -0.220 0.000 1.037 57 K CA 1.535 57.676 56.287 -0.243 0.000 0.971 57 K CB -0.018 32.258 32.500 -0.373 0.000 0.749 57 K HN -0.255 7.823 8.250 -0.200 0.051 0.444 58 H N -1.119 117.849 119.070 -0.170 0.000 3.444 58 H HA -0.126 4.355 4.556 -0.124 0.000 0.224 58 H C -0.343 174.843 175.328 -0.236 0.000 1.034 58 H CA 0.136 56.042 56.048 -0.238 0.000 1.416 58 H CB -1.726 27.701 29.762 -0.559 0.000 1.591 58 H HN -0.009 7.911 8.280 -0.601 0.000 0.522 59 K N 4.658 125.026 120.400 -0.053 0.000 2.240 59 K HA 0.169 4.413 4.320 -0.126 0.000 0.271 59 K C -1.106 175.410 176.600 -0.141 0.000 1.018 59 K CA -0.651 55.577 56.287 -0.099 0.000 0.874 59 K CB 1.430 33.886 32.500 -0.073 0.000 1.098 59 K HN -0.124 8.118 8.250 -0.014 0.000 0.458 60 V N 0.786 120.546 119.914 -0.257 0.000 3.087 60 V HA 0.377 4.323 4.120 -0.289 0.000 0.306 60 V C -2.813 173.060 176.094 -0.369 0.000 1.187 60 V CA -2.403 59.623 62.300 -0.456 0.000 0.999 60 V CB 3.875 35.056 31.823 -1.071 0.000 1.049 60 V HN 0.590 8.636 8.190 -0.240 0.000 0.431 61 K N -0.306 119.958 120.400 -0.227 0.000 2.443 61 K HA 0.585 4.947 4.320 -0.050 -0.073 0.251 61 K C -0.892 175.798 176.600 0.151 0.000 0.972 61 K CA -2.038 54.233 56.287 -0.028 0.000 0.833 61 K CB 3.619 36.145 32.500 0.043 0.000 1.317 61 K HN -0.291 7.850 8.250 -0.181 0.000 0.441 62 T N -1.375 113.223 114.554 0.074 0.000 2.889 62 T HA 0.328 5.064 4.350 0.269 -0.224 0.291 62 T C 0.773 175.501 174.700 0.046 0.000 0.995 62 T CA -1.088 61.038 62.100 0.042 0.000 1.092 62 T CB 2.241 70.897 68.868 -0.353 0.000 0.954 62 T HN 0.141 8.350 8.240 -0.051 0.000 0.506 63 R N 2.071 122.675 120.500 0.173 0.000 2.598 63 R HA -0.339 4.072 4.340 0.118 0.000 0.266 63 R C -0.275 176.186 176.300 0.269 0.000 0.977 63 R CA 0.810 57.026 56.100 0.194 0.000 1.097 63 R CB -0.201 30.224 30.300 0.210 0.000 0.911 63 R HN -0.093 8.449 8.270 0.197 -0.153 0.419 64 V N 4.198 124.215 119.914 0.172 0.000 2.320 64 V HA -0.091 4.226 4.120 0.328 0.000 0.265 64 V C -0.757 175.476 176.094 0.231 0.000 1.048 64 V CA -0.708 61.718 62.300 0.209 0.000 0.865 64 V CB 0.369 32.222 31.823 0.049 0.000 1.043 64 V HN 0.289 8.537 8.190 0.098 0.000 0.474 65 L N 7.679 129.081 121.223 0.297 0.000 2.435 65 L HA -0.106 4.311 4.340 0.130 0.000 0.258 65 L C -0.584 176.368 176.870 0.137 0.000 1.257 65 L CA 0.824 55.765 54.840 0.168 0.000 0.823 65 L CB 0.097 42.209 42.059 0.088 0.000 1.111 65 L HN 0.092 8.602 8.230 0.466 0.000 0.543 66 R N -0.670 119.881 120.500 0.085 0.000 2.473 66 R HA 0.201 4.755 4.340 0.090 -0.161 0.303 66 R C -1.039 175.292 176.300 0.051 0.000 1.002 66 R CA -1.900 54.243 56.100 0.071 0.000 0.884 66 R CB 0.439 30.773 30.300 0.056 0.000 1.173 66 R HN 0.047 8.353 8.270 0.059 0.000 0.464 67 K N 4.372 124.806 120.400 0.056 0.000 5.769 67 K HA -0.478 4.003 4.320 0.045 -0.134 0.528 67 K C -1.330 175.288 176.600 0.029 0.000 1.321 67 K CA 1.273 57.584 56.287 0.040 0.000 1.369 67 K CB -1.986 30.531 32.500 0.029 0.000 1.857 67 K HN 1.166 10.055 8.250 0.069 -0.597 0.330 68 T N 0.025 114.598 114.554 0.032 0.000 4.232 68 T HA 0.053 4.408 4.350 0.008 0.000 0.407 68 T C -1.563 173.147 174.700 0.016 0.000 0.981 68 T CA -0.395 61.712 62.100 0.012 0.000 1.020 68 T CB 1.056 69.919 68.868 -0.007 0.000 1.238 68 T HN 0.448 8.715 8.240 0.045 0.000 0.443 69 L N 4.111 125.340 121.223 0.011 0.000 2.610 69 L HA 0.119 4.474 4.340 0.026 0.000 0.232 69 L C -0.892 175.975 176.870 -0.005 0.000 1.149 69 L CA 0.168 55.016 54.840 0.012 0.000 0.872 69 L CB -1.159 40.907 42.059 0.011 0.000 0.992 69 L HN 0.308 8.543 8.230 0.008 0.000 0.447 70 D N -1.996 118.390 120.400 -0.024 0.000 2.849 70 D HA 0.545 5.355 4.640 -0.049 -0.200 0.314 70 D C -2.141 174.092 176.300 -0.112 0.000 1.210 70 D CA -3.022 50.948 54.000 -0.050 0.000 0.756 70 D CB 1.556 42.341 40.800 -0.025 0.000 1.222 70 D HN -0.621 7.651 8.370 -0.023 0.085 0.521 71 P HA 0.116 4.376 4.420 -0.267 0.000 0.277 71 P C -2.228 174.666 177.300 -0.677 0.000 1.240 71 P CA -0.548 62.326 63.100 -0.376 0.000 0.798 71 P CB 1.389 32.882 31.700 -0.344 0.000 0.979 72 A N -0.158 122.283 122.820 -0.632 0.000 2.363 72 A HA 0.195 4.174 4.320 -0.567 0.000 0.296 72 A C -1.236 176.075 177.584 -0.456 0.000 1.237 72 A CA -0.668 51.061 52.037 -0.514 0.000 0.773 72 A CB 1.351 20.233 19.000 -0.197 0.000 1.153 72 A HN -0.172 7.709 8.150 -0.448 0.000 0.473 73 F N 0.991 120.962 119.950 0.035 0.000 2.317 73 F HA 0.017 4.562 4.527 0.030 0.000 0.290 73 F C 0.101 175.903 175.800 0.003 0.000 1.075 73 F CA 0.473 58.490 58.000 0.030 0.000 1.380 73 F CB 0.773 39.804 39.000 0.052 0.000 1.093 73 F HN -0.321 7.605 8.300 -0.622 0.000 0.524 74 D N -0.808 119.718 120.400 0.210 0.000 2.720 74 D HA -0.475 4.286 4.640 0.122 -0.047 0.229 74 D C -0.808 175.515 176.300 0.037 0.000 1.198 74 D CA 1.281 55.343 54.000 0.102 0.000 0.639 74 D CB -1.424 39.401 40.800 0.042 0.000 1.003 74 D HN -0.443 7.986 8.370 0.271 0.103 0.411 75 E N -2.647 117.571 120.200 0.030 0.000 2.359 75 E HA 0.071 4.319 4.350 -0.171 0.000 0.255 75 E C -0.689 175.724 176.600 -0.312 0.000 1.191 75 E CA -0.291 55.999 56.400 -0.183 0.000 0.952 75 E CB 2.184 31.736 29.700 -0.246 0.000 1.152 75 E HN -0.261 8.186 8.360 0.128 -0.010 0.496 76 T N -0.055 114.111 114.554 -0.648 0.000 3.193 76 T HA 0.268 4.565 4.350 -0.356 -0.161 0.332 76 T C -1.544 172.667 174.700 -0.814 0.000 1.208 76 T CA -0.183 61.593 62.100 -0.540 0.000 1.080 76 T CB 1.367 70.070 68.868 -0.276 0.000 1.180 76 T HN 0.082 7.806 8.240 -0.860 0.000 0.469 77 F N 4.743 124.549 119.950 -0.240 0.000 2.507 77 F HA 0.265 4.551 4.527 -0.403 0.000 0.325 77 F C -1.258 173.883 175.800 -1.099 0.000 1.116 77 F CA -0.894 56.800 58.000 -0.510 0.000 0.930 77 F CB 3.052 41.907 39.000 -0.242 0.000 1.146 77 F HN -0.130 8.089 8.300 -0.135 0.000 0.447 78 T N 2.632 116.598 114.554 -0.980 0.000 2.943 78 T HA 0.922 4.910 4.350 -0.957 -0.212 0.284 78 T C -0.944 172.887 174.700 -1.448 0.000 1.015 78 T CA -1.093 60.383 62.100 -1.039 0.000 1.042 78 T CB 1.768 70.327 68.868 -0.514 0.000 1.055 78 T HN 0.166 8.027 8.240 -0.631 0.000 0.500 79 F N 0.756 120.458 119.950 -0.413 0.000 2.615 79 F HA 0.194 4.567 4.527 -0.257 0.000 0.312 79 F C -1.887 173.653 175.800 -0.435 0.000 1.119 79 F CA -1.012 56.772 58.000 -0.361 0.000 0.979 79 F CB 3.766 42.568 39.000 -0.331 0.000 1.266 79 F HN 0.091 7.982 8.300 -0.681 0.000 0.444 80 Y N 0.200 120.567 120.300 0.112 0.000 2.485 80 Y HA 0.212 4.802 4.550 0.067 0.000 0.345 80 Y C 1.037 177.024 175.900 0.145 0.000 0.998 80 Y CA -0.665 57.488 58.100 0.089 0.000 1.059 80 Y CB 2.227 40.710 38.460 0.038 0.000 1.234 80 Y HN 0.134 8.625 8.280 0.351 0.000 0.461 81 G N 2.326 111.291 108.800 0.275 0.000 2.428 81 G HA2 -0.363 3.710 3.960 0.188 0.000 0.199 81 G HA3 -0.363 3.733 3.960 0.227 0.000 0.199 81 G C -1.078 173.938 174.900 0.193 0.000 1.005 81 G CA -0.167 45.064 45.100 0.219 0.000 0.671 81 G HN 0.704 9.146 8.290 0.253 0.000 0.485 82 I N 3.454 124.155 120.570 0.218 0.000 2.587 82 I HA -0.001 4.262 4.170 0.153 0.000 0.284 82 I C -0.671 175.588 176.117 0.236 0.000 1.134 82 I CA -2.070 59.354 61.300 0.208 0.000 1.410 82 I CB 0.233 38.376 38.000 0.237 0.000 1.392 82 I HN -0.522 7.773 8.210 0.235 0.056 0.545 83 P HA -0.000 4.537 4.420 0.195 0.000 0.253 83 P C -0.276 177.165 177.300 0.234 0.000 1.281 83 P CA -0.105 63.099 63.100 0.174 0.000 0.792 83 P CB -0.174 31.587 31.700 0.101 0.000 1.193 84 Y N -1.703 118.614 120.300 0.029 0.000 2.742 84 Y HA -0.515 3.822 4.550 -0.355 0.000 0.485 84 Y C 1.094 176.874 175.900 -0.199 0.000 1.119 84 Y CA 2.880 60.855 58.100 -0.208 0.000 2.917 84 Y CB -1.710 36.612 38.460 -0.231 0.000 0.951 84 Y HN 0.100 8.428 8.280 0.286 0.124 0.562 85 T N -1.398 113.070 114.554 -0.143 0.000 2.946 85 T HA -0.338 3.785 4.350 -0.378 0.000 0.271 85 T C 1.450 176.034 174.700 -0.194 0.000 1.104 85 T CA 3.844 65.813 62.100 -0.218 0.000 1.114 85 T CB -0.459 68.368 68.868 -0.069 0.000 0.867 85 T HN 0.364 8.563 8.240 0.068 0.082 0.513 86 Q N 0.651 120.365 119.800 -0.143 0.000 2.398 86 Q HA -0.088 4.186 4.340 -0.111 0.000 0.204 86 Q C 1.371 177.258 176.000 -0.188 0.000 0.932 86 Q CA 1.889 57.618 55.803 -0.124 0.000 0.916 86 Q CB -0.055 28.645 28.738 -0.063 0.000 1.024 86 Q HN -0.292 7.870 8.270 -0.092 0.053 0.504 87 I N 0.016 120.416 120.570 -0.283 0.000 2.248 87 I HA -0.511 3.424 4.170 -0.391 0.000 0.248 87 I C 1.823 177.778 176.117 -0.270 0.000 1.107 87 I CA 3.510 64.593 61.300 -0.362 0.000 1.373 87 I CB -0.836 36.868 38.000 -0.493 0.000 1.055 87 I HN 0.754 8.577 8.210 -0.318 0.196 0.418 88 Q N -2.581 117.070 119.800 -0.248 0.000 2.500 88 Q HA -0.202 4.154 4.340 -0.156 -0.110 0.213 88 Q C 1.473 177.397 176.000 -0.126 0.000 0.974 88 Q CA 2.413 58.113 55.803 -0.172 0.000 0.918 88 Q CB -0.227 28.412 28.738 -0.164 0.000 0.980 88 Q HN -0.081 8.012 8.270 -0.290 0.004 0.505 89 E N -2.533 117.588 120.200 -0.132 0.000 2.548 89 E HA 0.113 4.411 4.350 -0.086 0.000 0.206 89 E C -0.843 175.696 176.600 -0.102 0.000 1.005 89 E CA -0.625 55.714 56.400 -0.101 0.000 0.951 89 E CB 0.993 30.640 29.700 -0.088 0.000 1.035 89 E HN 0.227 8.253 8.360 -0.160 0.238 0.470 90 L N -1.910 119.239 121.223 -0.124 0.000 2.347 90 L HA 0.857 5.320 4.340 -0.099 -0.182 0.268 90 L C -1.118 175.705 176.870 -0.078 0.000 1.019 90 L CA -1.577 53.193 54.840 -0.116 0.000 0.806 90 L CB 3.288 45.236 42.059 -0.184 0.000 1.339 90 L HN -0.302 7.660 8.230 -0.147 0.180 0.463 91 A N -3.081 119.706 122.820 -0.055 0.000 2.547 91 A HA 0.276 4.745 4.320 -0.017 -0.160 0.300 91 A C -2.375 175.157 177.584 -0.087 0.000 1.061 91 A CA 0.037 52.045 52.037 -0.048 0.000 0.808 91 A CB 2.972 21.936 19.000 -0.060 0.000 1.304 91 A HN 0.178 8.300 8.150 -0.048 0.000 0.393 92 L N 3.959 125.088 121.223 -0.157 0.000 2.261 92 L HA 0.598 4.976 4.340 -0.307 -0.222 0.289 92 L C -0.297 176.121 176.870 -0.753 0.000 1.059 92 L CA -1.693 52.867 54.840 -0.466 0.000 0.816 92 L CB -1.003 40.726 42.059 -0.550 0.000 1.191 92 L HN 0.240 8.415 8.230 -0.092 0.000 0.431 93 H N 6.874 125.565 119.070 -0.631 0.000 2.690 93 H HA 0.194 4.620 4.556 -0.436 -0.132 0.289 93 H C -1.111 173.929 175.328 -0.480 0.000 1.089 93 H CA -1.708 54.056 56.048 -0.474 0.000 1.299 93 H CB 0.977 30.587 29.762 -0.253 0.000 1.405 93 H HN 0.302 8.410 8.280 -0.286 0.000 0.463 94 F N 7.744 127.435 119.950 -0.431 0.000 2.350 94 F HA 0.409 4.990 4.527 -0.340 -0.258 0.365 94 F C -0.152 175.346 175.800 -0.505 0.000 1.122 94 F CA -2.433 55.317 58.000 -0.417 0.000 1.139 94 F CB 0.291 39.059 39.000 -0.387 0.000 1.220 94 F HN 0.155 8.022 8.300 -0.565 0.094 0.499 95 T N 7.017 121.387 114.554 -0.307 0.000 2.733 95 T HA 0.218 4.369 4.350 -0.332 0.000 0.294 95 T C -0.352 174.169 174.700 -0.298 0.000 0.956 95 T CA 0.761 62.670 62.100 -0.319 0.000 0.987 95 T CB 0.802 69.507 68.868 -0.272 0.000 0.920 95 T HN 0.349 8.445 8.240 -0.240 0.000 0.470 96 I N 9.457 129.887 120.570 -0.234 0.000 2.241 96 I HA -0.046 3.958 4.170 -0.278 0.000 0.294 96 I C -1.523 174.459 176.117 -0.225 0.000 1.145 96 I CA 0.060 61.228 61.300 -0.221 0.000 1.261 96 I CB -1.946 35.977 38.000 -0.128 0.000 1.475 96 I HN 0.303 8.399 8.210 -0.191 0.000 0.533 97 L N 5.465 126.438 121.223 -0.416 0.000 2.751 97 L HA 0.382 4.775 4.340 -0.119 -0.124 0.241 97 L C 0.349 177.188 176.870 -0.050 0.000 1.146 97 L CA -1.070 53.600 54.840 -0.283 0.000 0.879 97 L CB 1.958 43.780 42.059 -0.394 0.000 1.687 97 L HN -0.437 7.368 8.230 -0.708 0.000 0.527 98 S N -2.480 113.378 115.700 0.263 0.000 2.706 98 S HA 0.088 4.817 4.470 0.432 0.000 0.270 98 S C -1.772 173.118 174.600 0.484 0.000 1.163 98 S CA -0.276 58.146 58.200 0.370 0.000 1.042 98 S CB 1.226 64.538 63.200 0.187 0.000 1.079 98 S HN -0.058 8.450 8.310 0.329 0.000 0.474 99 F N 7.377 127.505 119.950 0.296 0.000 2.399 99 F HA 0.347 4.931 4.527 0.095 0.000 0.334 99 F C -1.848 173.995 175.800 0.071 0.000 1.097 99 F CA -1.015 57.025 58.000 0.066 0.000 1.076 99 F CB 3.138 41.982 39.000 -0.260 0.000 1.162 99 F HN -0.297 8.396 8.300 0.654 0.000 0.495 100 D N 3.851 123.964 120.400 -0.478 0.000 3.595 100 D HA 0.161 4.637 4.640 -0.274 0.000 0.253 100 D C -1.123 174.993 176.300 -0.307 0.000 1.395 100 D CA -0.231 53.586 54.000 -0.304 0.000 0.820 100 D CB 0.840 41.603 40.800 -0.062 0.000 1.431 100 D HN 0.113 8.057 8.370 -0.711 0.000 0.690 101 R N -0.690 119.374 120.500 -0.726 0.000 3.541 101 R HA -0.379 3.578 4.340 -0.638 0.000 0.594 101 R C -0.457 175.774 176.300 -0.114 0.000 0.241 101 R CA 1.473 57.294 56.100 -0.464 0.000 1.834 101 R CB 0.155 30.252 30.300 -0.339 0.000 0.914 101 R HN -0.056 7.422 8.270 -1.320 0.000 0.604 102 F N -5.562 114.287 119.950 -0.169 0.000 3.099 102 F HA -0.333 4.161 4.527 -0.055 0.000 0.276 102 F C -0.768 174.996 175.800 -0.059 0.000 0.914 102 F CA 0.961 58.908 58.000 -0.088 0.000 0.948 102 F CB -1.585 37.367 39.000 -0.079 0.000 0.983 102 F HN -0.025 7.841 8.300 -0.724 0.000 0.638 103 S N -3.203 112.528 115.700 0.051 0.000 3.267 103 S HA -0.426 4.177 4.470 0.222 0.000 0.389 103 S C -0.721 173.960 174.600 0.136 0.000 0.863 103 S CA 1.111 59.391 58.200 0.134 0.000 1.354 103 S CB -0.785 62.494 63.200 0.130 0.000 1.008 103 S HN -0.078 8.157 8.310 -0.060 0.040 0.602 104 R N 2.541 123.116 120.500 0.127 0.000 2.343 104 R HA 0.179 4.583 4.340 0.108 0.000 0.320 104 R C -1.514 174.904 176.300 0.196 0.000 0.956 104 R CA -1.242 54.933 56.100 0.124 0.000 0.836 104 R CB 2.363 32.705 30.300 0.069 0.000 1.151 104 R HN -0.329 7.988 8.270 0.080 0.000 0.450 105 D N 4.331 124.826 120.400 0.158 0.000 2.472 105 D HA 0.156 4.939 4.640 0.237 0.000 0.234 105 D C -1.210 175.158 176.300 0.115 0.000 1.088 105 D CA -0.566 53.533 54.000 0.166 0.000 0.882 105 D CB 0.549 41.427 40.800 0.131 0.000 1.037 105 D HN 0.263 8.704 8.370 0.119 0.000 0.520 106 D N 3.141 123.614 120.400 0.122 0.000 2.432 106 D HA 0.164 4.839 4.640 0.059 0.000 0.265 106 D C -1.382 174.949 176.300 0.052 0.000 1.160 106 D CA -0.652 53.393 54.000 0.076 0.000 0.911 106 D CB 1.366 42.208 40.800 0.071 0.000 1.052 106 D HN 0.187 8.661 8.370 0.173 0.000 0.508 107 I N 2.119 122.706 120.570 0.028 0.000 2.691 107 I HA -0.366 3.781 4.170 -0.040 0.000 0.288 107 I C 0.533 176.642 176.117 -0.013 0.000 1.143 107 I CA 1.209 62.502 61.300 -0.010 0.000 1.364 107 I CB -0.384 37.610 38.000 -0.010 0.000 1.435 107 I HN 0.358 8.589 8.210 0.035 0.000 0.551 108 I N 6.893 127.448 120.570 -0.025 0.000 2.394 108 I HA -0.303 3.865 4.170 -0.003 0.000 0.251 108 I C 0.044 176.145 176.117 -0.026 0.000 1.136 108 I CA 1.767 63.056 61.300 -0.018 0.000 1.425 108 I CB 0.428 38.419 38.000 -0.016 0.000 1.079 108 I HN 0.775 8.871 8.210 -0.042 0.089 0.425 109 G N -4.855 103.918 108.800 -0.045 0.000 2.368 109 G HA2 0.173 4.179 3.960 -0.025 0.000 0.293 109 G HA3 0.173 4.147 3.960 -0.039 -0.038 0.293 109 G C -3.272 171.586 174.900 -0.070 0.000 1.467 109 G CA 0.032 45.106 45.100 -0.042 0.000 0.804 109 G HN -0.834 7.402 8.290 -0.064 0.016 0.535 110 E N -0.508 119.660 120.200 -0.054 0.000 2.222 110 E HA 0.418 4.659 4.350 -0.180 0.000 0.267 110 E C -1.861 174.691 176.600 -0.079 0.000 0.884 110 E CA -1.036 55.309 56.400 -0.091 0.000 0.764 110 E CB 3.912 33.620 29.700 0.013 0.000 1.169 110 E HN -0.201 8.143 8.360 -0.027 0.000 0.413 111 V N 2.458 122.271 119.914 -0.170 0.000 2.735 111 V HA 0.295 4.413 4.120 -0.003 0.000 0.310 111 V C -1.932 174.109 176.094 -0.088 0.000 1.061 111 V CA -2.119 60.144 62.300 -0.062 0.000 0.913 111 V CB 3.805 35.632 31.823 0.008 0.000 1.005 111 V HN 0.667 8.555 8.190 -0.346 0.095 0.428 112 L N 6.102 127.339 121.223 0.024 0.000 2.445 112 L HA 0.429 4.887 4.340 -0.059 -0.153 0.262 112 L C -1.664 175.227 176.870 0.036 0.000 0.974 112 L CA -0.950 53.907 54.840 0.028 0.000 0.822 112 L CB 3.565 45.694 42.059 0.116 0.000 1.339 112 L HN 0.069 8.333 8.230 0.057 0.000 0.409 113 I N 6.196 126.756 120.570 -0.016 0.000 2.583 113 I HA 0.453 4.713 4.170 0.151 0.000 0.276 113 I C -2.682 173.480 176.117 0.074 0.000 1.089 113 I CA -3.732 57.633 61.300 0.108 0.000 1.103 113 I CB 3.368 41.538 38.000 0.283 0.000 1.209 113 I HN 0.198 8.334 8.210 -0.123 0.000 0.484 114 P HA 0.232 4.654 4.420 0.004 0.000 0.276 114 P C -0.575 176.750 177.300 0.042 0.000 1.253 114 P CA -1.036 62.079 63.100 0.026 0.000 0.766 114 P CB -0.015 31.691 31.700 0.010 0.000 0.845 115 L N 2.693 123.928 121.223 0.020 0.000 2.622 115 L HA -0.035 4.340 4.340 0.058 0.000 0.233 115 L C 0.831 177.678 176.870 -0.039 0.000 1.156 115 L CA 0.179 55.023 54.840 0.007 0.000 0.866 115 L CB -0.339 41.700 42.059 -0.033 0.000 0.980 115 L HN -0.301 7.928 8.230 -0.003 0.000 0.448 116 S N -0.908 114.769 115.700 -0.038 0.000 2.671 116 S HA -0.259 4.202 4.470 -0.078 -0.038 0.331 116 S C 0.674 175.253 174.600 -0.034 0.000 1.182 116 S CA 1.514 59.683 58.200 -0.051 0.000 1.276 116 S CB -1.716 61.459 63.200 -0.043 0.000 1.360 116 S HN -0.339 7.872 8.310 -0.026 0.083 0.563 117 G N 6.837 115.609 108.800 -0.046 0.000 2.481 117 G HA2 -0.331 3.606 3.960 -0.039 0.000 0.200 117 G HA3 -0.331 3.620 3.960 -0.015 0.000 0.200 117 G C -0.565 174.323 174.900 -0.019 0.000 1.012 117 G CA -0.213 44.869 45.100 -0.030 0.000 0.676 117 G HN 0.045 8.291 8.290 -0.073 0.000 0.488 118 I N 2.486 123.052 120.570 -0.007 0.000 2.872 118 I HA -0.234 3.954 4.170 0.031 0.000 0.291 118 I C -0.594 175.524 176.117 0.002 0.000 1.216 118 I CA 1.049 62.361 61.300 0.019 0.000 1.424 118 I CB 0.090 38.123 38.000 0.055 0.000 1.351 118 I HN -0.488 7.545 8.210 -0.007 0.173 0.592 119 E N 5.466 125.688 120.200 0.036 0.000 2.207 119 E HA 0.253 4.617 4.350 0.023 0.000 0.250 119 E C -0.936 175.739 176.600 0.125 0.000 0.890 119 E CA -0.892 55.540 56.400 0.055 0.000 0.749 119 E CB 0.744 30.470 29.700 0.044 0.000 1.193 119 E HN 0.397 8.787 8.360 0.049 0.000 0.423 120 L N 3.922 125.264 121.223 0.198 0.000 2.477 120 L HA 0.170 4.737 4.340 0.262 -0.069 0.220 120 L C 1.721 178.911 176.870 0.533 0.000 1.106 120 L CA 0.559 55.602 54.840 0.337 0.000 0.851 120 L CB 0.908 43.175 42.059 0.347 0.000 0.994 120 L HN 0.576 8.899 8.230 0.156 0.000 0.462 121 S N 1.114 117.112 115.700 0.496 0.000 2.393 121 S HA -0.466 4.316 4.470 0.520 0.000 0.235 121 S C 1.708 176.278 174.600 -0.051 0.000 1.061 121 S CA 3.270 61.657 58.200 0.312 0.000 1.129 121 S CB -0.666 62.663 63.200 0.216 0.000 1.011 121 S HN -0.149 8.361 8.310 0.384 0.030 0.436 122 E N 1.567 121.787 120.200 0.033 0.000 2.108 122 E HA -0.271 4.043 4.350 -0.060 0.000 0.203 122 E C 0.157 176.742 176.600 -0.026 0.000 1.022 122 E CA 1.627 58.018 56.400 -0.015 0.000 0.823 122 E CB 0.295 30.010 29.700 0.024 0.000 0.744 122 E HN 0.186 8.597 8.360 0.085 0.000 0.456 123 G N -3.550 105.308 108.800 0.096 0.000 2.491 123 G HA2 -0.105 3.983 3.960 0.212 0.000 0.183 123 G HA3 -0.105 3.907 3.960 0.086 0.000 0.183 123 G C -2.691 172.352 174.900 0.238 0.000 1.221 123 G CA -0.456 44.741 45.100 0.162 0.000 0.996 123 G HN -0.400 7.903 8.290 0.174 0.091 0.474 124 K N 2.132 122.633 120.400 0.168 0.000 2.143 124 K HA 0.379 4.949 4.320 0.192 -0.135 0.272 124 K C -0.468 176.186 176.600 0.089 0.000 1.001 124 K CA -0.262 56.112 56.287 0.145 0.000 0.915 124 K CB 1.204 33.773 32.500 0.114 0.000 1.047 124 K HN -0.018 8.308 8.250 0.127 0.000 0.458 125 M N 3.385 123.030 119.600 0.076 0.000 2.457 125 M HA 0.248 4.736 4.480 0.014 0.000 0.300 125 M C -2.093 174.183 176.300 -0.040 0.000 1.141 125 M CA -0.659 54.654 55.300 0.023 0.000 0.901 125 M CB 3.054 35.675 32.600 0.035 0.000 1.687 125 M HN -0.064 8.286 8.290 0.100 0.000 0.449 126 L N 3.552 124.729 121.223 -0.077 0.000 2.350 126 L HA 0.156 4.493 4.340 -0.175 -0.102 0.275 126 L C -0.788 175.945 176.870 -0.228 0.000 1.099 126 L CA -0.531 54.219 54.840 -0.151 0.000 0.808 126 L CB 0.614 42.602 42.059 -0.120 0.000 1.149 126 L HN 0.227 8.423 8.230 -0.056 0.000 0.442 127 M N 4.075 123.406 119.600 -0.449 0.000 2.575 127 M HA 0.333 4.676 4.480 -0.228 0.000 0.284 127 M C -2.307 173.736 176.300 -0.429 0.000 1.253 127 M CA -0.959 54.033 55.300 -0.513 0.000 0.861 127 M CB 5.019 37.163 32.600 -0.760 0.000 1.733 127 M HN 1.074 8.922 8.290 -0.565 0.103 0.462 128 N N -0.469 118.250 118.700 0.031 0.000 2.357 128 N HA 0.928 6.137 4.740 0.508 -0.164 0.284 128 N C -1.366 174.390 175.510 0.411 0.000 1.236 128 N CA -1.078 52.190 53.050 0.362 0.000 0.774 128 N CB 3.777 42.495 38.487 0.386 0.000 1.534 128 N HN 0.097 8.509 8.380 0.053 0.000 0.478 129 R N -2.276 118.433 120.500 0.348 0.000 2.651 129 R HA 0.286 4.760 4.340 0.224 0.000 0.278 129 R C -1.841 174.520 176.300 0.102 0.000 1.010 129 R CA -1.697 54.540 56.100 0.229 0.000 0.896 129 R CB 4.361 34.802 30.300 0.235 0.000 1.211 129 R HN 0.422 8.863 8.270 0.285 0.000 0.456 130 E N 2.752 123.001 120.200 0.082 0.000 2.301 130 E HA 0.057 4.420 4.350 0.021 0.000 0.275 130 E C -0.964 175.645 176.600 0.016 0.000 1.030 130 E CA -0.750 55.673 56.400 0.039 0.000 0.852 130 E CB 1.120 30.848 29.700 0.046 0.000 1.060 130 E HN 0.169 8.588 8.360 0.097 0.000 0.401 131 I N 5.371 125.936 120.570 -0.009 0.000 2.315 131 I HA -0.062 4.098 4.170 -0.017 0.000 0.291 131 I C -1.350 174.763 176.117 -0.008 0.000 1.006 131 I CA 0.274 61.563 61.300 -0.019 0.000 1.265 131 I CB 0.434 38.408 38.000 -0.042 0.000 1.387 131 I HN -0.413 7.787 8.210 -0.018 0.000 0.475 132 I N 0.956 121.524 120.570 -0.003 0.000 3.516 132 I HA 0.317 4.488 4.170 0.001 0.000 0.302 132 I C -1.205 174.913 176.117 0.001 0.000 1.143 132 I CA -2.975 58.327 61.300 0.003 0.000 1.003 132 I CB 2.659 40.665 38.000 0.011 0.000 1.347 132 I HN -0.174 8.034 8.210 -0.003 0.000 0.486 133 S N 3.432 119.134 115.700 0.005 0.000 3.869 133 S HA 0.006 4.477 4.470 0.002 0.000 0.241 133 S C 0.485 175.091 174.600 0.009 0.000 1.363 133 S CA -0.046 58.157 58.200 0.005 0.000 0.894 133 S CB -1.179 62.024 63.200 0.006 0.000 1.519 133 S HN 0.244 8.558 8.310 0.006 0.000 0.470 134 G N 5.781 114.587 108.800 0.011 0.000 2.954 134 G HA2 -0.295 3.680 3.960 0.026 0.000 0.672 134 G HA3 -0.295 3.675 3.960 0.018 0.000 0.672 134 G C -2.456 172.456 174.900 0.020 0.000 1.598 134 G CA -0.757 44.354 45.100 0.019 0.000 1.063 134 G HN -0.611 7.657 8.290 0.006 0.025 0.584 135 P HA -0.007 4.427 4.420 0.024 0.000 0.230 135 P C -1.869 175.441 177.300 0.015 0.000 1.791 135 P CA -0.222 62.892 63.100 0.023 0.000 1.020 135 P CB -0.897 30.820 31.700 0.029 0.000 1.977 136 S N 2.901 118.609 115.700 0.013 0.000 2.667 136 S HA 0.135 4.610 4.470 0.008 0.000 0.304 136 S C -1.118 173.487 174.600 0.010 0.000 1.135 136 S CA -0.379 57.826 58.200 0.010 0.000 1.125 136 S CB 0.872 64.076 63.200 0.008 0.000 0.996 136 S HN -0.119 8.147 8.310 0.014 0.053 0.474 137 S N 3.330 119.035 115.700 0.009 0.000 3.349 137 S HA -0.210 4.266 4.470 0.010 0.000 0.437 137 S C 0.137 174.744 174.600 0.012 0.000 0.771 137 S CA 0.727 58.933 58.200 0.010 0.000 1.354 137 S CB -0.207 62.997 63.200 0.008 0.000 1.126 137 S HN 0.396 8.711 8.310 0.009 0.000 0.687 138 G N 0.000 108.809 108.800 0.014 0.000 5.446 138 G HA2 0.000 nan 3.960 nan 0.000 0.244 138 G HA3 0.000 3.971 3.960 0.018 0.000 0.244 138 G CA 0.000 45.110 45.100 0.017 0.000 0.502 138 G HN 0.000 8.299 8.290 0.015 0.000 0.925