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 1wyo_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMAV NVYSTSVTSE NLSRHDMLAW VNDSLHLNYT KIEQLCSGAA DATA SEQUENCE YCQFMDMLFP GCVHLRKVKF QAKLEHEYIH NFKVLQAAFK KMGVDKIIPV DATA SEQUENCE EKLVKGKFQD NFEFIQWFKK FFDANYDGKD YNPLLARQGQ DVAPPPNPGD DATA SEQUENCE QIFSGPSSG 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 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.899 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 2 S N -0.088 115.610 115.700 -0.003 0.000 2.359 2 S HA -0.117 4.350 4.470 -0.005 0.000 0.222 2 S C 0.646 175.244 174.600 -0.003 0.000 1.038 2 S CA 1.375 59.573 58.200 -0.004 0.000 1.051 2 S CB -0.074 63.123 63.200 -0.005 0.000 0.944 2 S HN -0.130 8.178 8.310 -0.003 0.000 0.433 3 S N 3.034 118.733 115.700 -0.001 0.000 2.552 3 S HA -0.092 4.378 4.470 -0.000 0.000 0.289 3 S C 0.461 175.061 174.600 0.001 0.000 1.304 3 S CA 0.894 59.094 58.200 0.000 0.000 1.063 3 S CB 0.771 63.972 63.200 0.001 0.000 0.848 3 S HN -0.190 8.119 8.310 -0.001 0.000 0.499 4 G N 3.488 112.289 108.800 0.002 0.000 2.396 4 G HA2 -0.178 3.785 3.960 0.005 0.000 0.254 4 G HA3 -0.178 3.783 3.960 0.002 0.000 0.254 4 G C -0.892 174.009 174.900 0.002 0.000 1.248 4 G CA -0.478 44.624 45.100 0.003 0.000 1.033 4 G HN 0.073 8.364 8.290 0.003 0.000 0.502 5 S N -1.608 114.092 115.700 -0.000 0.000 3.364 5 S HA -0.433 4.032 4.470 -0.009 0.000 0.361 5 S C 0.405 175.006 174.600 0.002 0.000 1.107 5 S CA 0.973 59.171 58.200 -0.004 0.000 1.029 5 S CB -0.742 62.455 63.200 -0.005 0.000 0.912 5 S HN 0.173 8.483 8.310 -0.001 0.000 0.513 6 S N -0.265 115.441 115.700 0.009 0.000 2.344 6 S HA -0.169 4.310 4.470 0.015 0.000 0.217 6 S C 1.153 175.776 174.600 0.038 0.000 1.033 6 S CA 1.609 59.821 58.200 0.020 0.000 1.017 6 S CB 0.052 63.265 63.200 0.022 0.000 0.941 6 S HN -0.276 7.991 8.310 0.007 0.047 0.430 7 G N 0.830 109.653 108.800 0.038 0.000 3.161 7 G HA2 0.192 4.236 3.960 0.140 0.000 0.328 7 G HA3 0.192 4.198 3.960 0.077 0.000 0.328 7 G C -2.167 172.702 174.900 -0.053 0.000 1.037 7 G CA -0.825 44.312 45.100 0.063 0.000 1.416 7 G HN -0.003 8.302 8.290 0.025 0.000 0.486 8 M N 1.281 120.837 119.600 -0.073 0.000 2.727 8 M HA 0.505 4.820 4.480 -0.274 0.000 0.300 8 M C -1.937 174.186 176.300 -0.296 0.000 1.246 8 M CA -2.395 52.788 55.300 -0.195 0.000 0.835 8 M CB 2.191 34.745 32.600 -0.077 0.000 1.755 8 M HN -0.903 7.404 8.290 0.028 0.000 0.473 9 A N 0.838 123.473 122.820 -0.308 0.000 2.260 9 A HA 0.186 4.485 4.320 -0.036 0.000 0.314 9 A C -1.243 176.386 177.584 0.074 0.000 1.257 9 A CA -0.801 51.163 52.037 -0.122 0.000 0.871 9 A CB 0.250 19.226 19.000 -0.040 0.000 1.166 9 A HN 0.099 8.102 8.150 -0.244 0.000 0.522 10 V N 5.437 125.412 119.914 0.102 0.000 2.326 10 V HA -0.260 3.891 4.120 0.052 0.000 0.249 10 V C -0.687 175.495 176.094 0.146 0.000 1.114 10 V CA -0.631 61.709 62.300 0.067 0.000 1.028 10 V CB -0.540 31.279 31.823 -0.006 0.000 1.170 10 V HN 0.361 8.623 8.190 0.121 0.000 0.494 11 N N 6.567 125.391 118.700 0.206 0.000 2.189 11 N HA -0.252 4.729 4.740 0.403 0.000 0.243 11 N C -1.019 174.692 175.510 0.336 0.000 1.235 11 N CA 1.404 54.648 53.050 0.323 0.000 0.843 11 N CB 0.627 39.318 38.487 0.341 0.000 1.089 11 N HN -0.477 7.998 8.380 0.160 0.000 0.454 12 V N 0.540 120.716 119.914 0.436 0.000 2.417 12 V HA 0.051 4.330 4.120 0.266 0.000 0.291 12 V C -0.660 175.713 176.094 0.466 0.000 1.024 12 V CA -0.320 62.203 62.300 0.372 0.000 0.861 12 V CB 0.166 32.160 31.823 0.286 0.000 0.985 12 V HN 0.061 8.550 8.190 0.497 0.000 0.436 13 Y N 7.164 127.513 120.300 0.081 0.000 2.347 13 Y HA 0.051 4.642 4.550 0.069 0.000 0.274 13 Y C 0.860 176.789 175.900 0.048 0.000 1.124 13 Y CA -0.257 57.878 58.100 0.060 0.000 1.208 13 Y CB 0.714 39.196 38.460 0.035 0.000 1.142 13 Y HN 0.343 8.862 8.280 0.399 0.000 0.506 14 S N -1.933 113.897 115.700 0.217 0.000 3.682 14 S HA -0.172 4.348 4.470 0.083 0.000 0.354 14 S C -0.275 174.377 174.600 0.087 0.000 1.034 14 S CA 0.164 58.430 58.200 0.110 0.000 1.084 14 S CB -0.257 62.990 63.200 0.078 0.000 0.903 14 S HN -0.071 8.382 8.310 0.239 0.000 0.470 15 T N -1.560 113.059 114.554 0.110 0.000 3.579 15 T HA 0.114 4.491 4.350 0.044 0.000 0.328 15 T C -0.573 174.157 174.700 0.051 0.000 1.481 15 T CA 0.222 62.363 62.100 0.069 0.000 1.144 15 T CB -0.776 68.137 68.868 0.076 0.000 1.205 15 T HN -0.144 8.189 8.240 0.167 0.008 0.812 16 S N 3.281 119.001 115.700 0.034 0.000 2.588 16 S HA 0.127 4.610 4.470 0.022 0.000 0.269 16 S C 0.616 175.224 174.600 0.013 0.000 1.157 16 S CA -1.019 57.195 58.200 0.023 0.000 0.824 16 S CB 1.356 64.568 63.200 0.021 0.000 1.126 16 S HN -0.454 7.843 8.310 0.032 0.032 0.464 17 V N -1.232 118.688 119.914 0.009 0.000 2.250 17 V HA -0.190 3.932 4.120 0.004 0.000 0.253 17 V C 0.471 176.567 176.094 0.003 0.000 1.065 17 V CA 2.272 64.575 62.300 0.004 0.000 1.039 17 V CB -0.415 31.410 31.823 0.003 0.000 0.647 17 V HN 0.265 8.461 8.190 0.009 0.000 0.446 18 T N 2.748 117.303 114.554 0.002 0.000 2.934 18 T HA -0.193 4.155 4.350 -0.003 0.000 0.321 18 T C -1.014 173.685 174.700 -0.001 0.000 1.080 18 T CA 1.102 63.201 62.100 -0.001 0.000 1.132 18 T CB 0.735 69.602 68.868 -0.002 0.000 1.039 18 T HN -0.085 8.157 8.240 0.003 0.000 0.543 19 S N 4.743 120.439 115.700 -0.006 0.000 2.706 19 S HA 0.256 4.723 4.470 -0.005 0.000 0.270 19 S C -0.925 173.666 174.600 -0.015 0.000 1.163 19 S CA -0.371 57.825 58.200 -0.008 0.000 1.042 19 S CB 1.767 64.963 63.200 -0.007 0.000 1.079 19 S HN -0.117 8.189 8.310 -0.007 0.000 0.474 20 E N 5.912 126.099 120.200 -0.022 0.000 2.101 20 E HA 0.178 4.512 4.350 -0.027 0.000 0.260 20 E C -1.173 175.402 176.600 -0.042 0.000 0.897 20 E CA -0.445 55.936 56.400 -0.032 0.000 0.744 20 E CB 0.702 30.377 29.700 -0.041 0.000 1.140 20 E HN 0.368 8.716 8.360 -0.020 0.000 0.419 21 N N 1.707 120.385 118.700 -0.036 0.000 2.284 21 N HA 0.215 4.927 4.740 -0.048 0.000 0.300 21 N C -0.550 174.939 175.510 -0.035 0.000 1.047 21 N CA -0.385 52.642 53.050 -0.039 0.000 0.821 21 N CB 0.943 39.409 38.487 -0.035 0.000 1.337 21 N HN 0.045 8.407 8.380 -0.030 0.000 0.482 22 L N 1.356 122.560 121.223 -0.033 0.000 2.488 22 L HA 0.164 4.502 4.340 -0.003 0.000 0.249 22 L C -0.042 176.837 176.870 0.014 0.000 1.151 22 L CA -0.453 54.385 54.840 -0.005 0.000 0.806 22 L CB 0.602 42.660 42.059 -0.001 0.000 1.261 22 L HN 0.100 8.304 8.230 -0.043 0.000 0.484 23 S N -1.545 114.191 115.700 0.061 0.000 2.759 23 S HA 0.342 4.809 4.470 -0.005 0.000 0.310 23 S C 0.748 175.470 174.600 0.203 0.000 1.123 23 S CA -1.801 56.446 58.200 0.079 0.000 0.959 23 S CB 1.657 64.907 63.200 0.084 0.000 1.172 23 S HN -0.240 8.116 8.310 0.077 0.000 0.539 24 R N 0.720 121.392 120.500 0.287 0.000 2.143 24 R HA -0.455 4.234 4.340 0.582 0.000 0.239 24 R C 1.836 178.354 176.300 0.363 0.000 1.126 24 R CA 4.240 60.608 56.100 0.446 0.000 0.927 24 R CB -0.439 30.173 30.300 0.519 0.000 0.860 24 R HN 0.690 9.082 8.270 0.205 0.000 0.433 25 H N -0.573 118.614 119.070 0.195 0.000 2.287 25 H HA -0.396 4.253 4.556 0.154 0.000 0.292 25 H C 1.714 177.133 175.328 0.153 0.000 1.068 25 H CA 3.702 59.841 56.048 0.152 0.000 1.192 25 H CB -0.217 29.613 29.762 0.113 0.000 1.360 25 H HN 0.232 8.734 8.280 0.370 0.000 0.516 26 D N -1.085 119.382 120.400 0.112 0.000 2.137 26 D HA -0.423 4.180 4.640 -0.062 0.000 0.189 26 D C 2.435 178.820 176.300 0.142 0.000 0.998 26 D CA 4.044 58.070 54.000 0.044 0.000 0.839 26 D CB -0.173 40.663 40.800 0.060 0.000 0.962 26 D HN 0.003 8.497 8.370 0.207 0.000 0.446 27 M N -1.486 118.230 119.600 0.192 0.000 2.146 27 M HA -0.508 4.136 4.480 0.274 0.000 0.251 27 M C 2.515 179.009 176.300 0.324 0.000 1.083 27 M CA 3.604 59.068 55.300 0.273 0.000 1.076 27 M CB -0.511 32.262 32.600 0.288 0.000 1.332 27 M HN 0.167 8.467 8.290 0.175 0.094 0.400 28 L N -2.696 118.670 121.223 0.238 0.000 2.068 28 L HA -0.270 4.204 4.340 0.224 0.000 0.204 28 L C 1.612 178.567 176.870 0.141 0.000 1.076 28 L CA 2.291 57.253 54.840 0.203 0.000 0.753 28 L CB -0.435 41.745 42.059 0.201 0.000 0.910 28 L HN -0.273 7.980 8.230 0.223 0.111 0.439 29 A N -0.240 122.619 122.820 0.065 0.000 1.948 29 A HA -0.371 3.929 4.320 -0.033 0.000 0.220 29 A C 1.564 179.190 177.584 0.071 0.000 1.177 29 A CA 3.229 55.261 52.037 -0.008 0.000 0.636 29 A CB -0.718 18.197 19.000 -0.141 0.000 0.815 29 A HN 0.507 8.504 8.150 0.039 0.177 0.449 30 W N -0.839 120.441 121.300 -0.034 0.000 2.333 30 W HA -0.405 4.215 4.660 -0.067 0.000 0.316 30 W C 1.192 177.711 176.519 -0.000 0.000 1.215 30 W CA 4.604 61.927 57.345 -0.038 0.000 1.278 30 W CB -0.371 29.069 29.460 -0.034 0.000 1.154 30 W HN 0.377 8.724 8.180 0.304 0.015 0.486 31 V N -1.333 118.451 119.914 -0.217 0.000 2.379 31 V HA -0.717 3.098 4.120 -0.509 0.000 0.245 31 V C 1.878 177.861 176.094 -0.185 0.000 1.044 31 V CA 4.482 66.610 62.300 -0.288 0.000 1.036 31 V CB -0.348 31.470 31.823 -0.008 0.000 0.664 31 V HN -0.851 7.397 8.190 0.098 0.000 0.453 32 N N -1.258 117.384 118.700 -0.098 0.000 2.430 32 N HA -0.358 4.403 4.740 -0.145 -0.108 0.186 32 N C 1.631 177.015 175.510 -0.210 0.000 1.032 32 N CA 3.262 56.236 53.050 -0.126 0.000 0.893 32 N CB -0.124 38.325 38.487 -0.063 0.000 0.957 32 N HN 0.266 8.632 8.380 -0.024 0.000 0.442 33 D N -3.284 116.982 120.400 -0.223 0.000 2.454 33 D HA 0.189 4.595 4.640 -0.391 0.000 0.214 33 D C 0.488 176.612 176.300 -0.294 0.000 1.088 33 D CA 1.252 55.086 54.000 -0.276 0.000 0.855 33 D CB 0.990 41.696 40.800 -0.157 0.000 1.025 33 D HN -0.467 7.608 8.370 -0.192 0.180 0.502 34 S N 0.585 116.085 115.700 -0.333 0.000 2.325 34 S HA -0.150 4.136 4.470 -0.307 0.000 0.213 34 S C 0.826 175.247 174.600 -0.297 0.000 1.031 34 S CA 3.077 61.052 58.200 -0.375 0.000 0.984 34 S CB 0.556 63.435 63.200 -0.535 0.000 0.939 34 S HN -0.770 7.192 8.310 -0.350 0.138 0.438 35 L N -4.794 116.211 121.223 -0.364 0.000 2.965 35 L HA 0.217 4.524 4.340 -0.055 0.000 0.254 35 L C -0.952 175.911 176.870 -0.013 0.000 1.220 35 L CA -1.085 53.633 54.840 -0.203 0.000 1.023 35 L CB 0.390 42.213 42.059 -0.394 0.000 1.355 35 L HN -0.888 7.087 8.230 -0.426 0.000 0.545 36 H N -3.486 115.489 119.070 -0.158 0.000 2.819 36 H HA -0.334 4.330 4.556 -0.108 -0.174 0.323 36 H C -1.258 173.975 175.328 -0.159 0.000 1.243 36 H CA 0.797 56.771 56.048 -0.124 0.000 1.163 36 H CB -2.628 27.080 29.762 -0.090 0.000 1.493 36 H HN -0.244 7.828 8.280 -0.218 0.078 0.434 37 L N -0.570 120.560 121.223 -0.155 0.000 2.439 37 L HA 0.047 4.199 4.340 -0.314 0.000 0.259 37 L C -0.498 176.222 176.870 -0.250 0.000 1.129 37 L CA -0.998 53.670 54.840 -0.286 0.000 0.803 37 L CB 0.715 42.560 42.059 -0.357 0.000 1.161 37 L HN -0.647 7.383 8.230 -0.182 0.091 0.462 38 N N -1.544 116.933 118.700 -0.373 0.000 2.451 38 N HA -0.035 4.787 4.740 -0.104 -0.144 0.271 38 N C -1.666 173.766 175.510 -0.129 0.000 1.410 38 N CA -1.001 51.935 53.050 -0.189 0.000 0.884 38 N CB 0.292 38.701 38.487 -0.130 0.000 1.332 38 N HN -0.116 7.874 8.380 -0.651 0.000 0.498 39 Y N -1.453 118.840 120.300 -0.011 0.000 2.465 39 Y HA -0.078 4.462 4.550 -0.016 0.000 0.331 39 Y C 0.650 176.567 175.900 0.029 0.000 1.102 39 Y CA -0.040 58.055 58.100 -0.007 0.000 1.358 39 Y CB 0.094 38.537 38.460 -0.029 0.000 1.213 39 Y HN -0.476 7.647 8.280 -0.261 0.000 0.525 40 T N -0.613 114.066 114.554 0.207 0.000 3.069 40 T HA -0.028 4.415 4.350 0.156 0.000 0.252 40 T C -0.736 174.056 174.700 0.154 0.000 1.053 40 T CA -0.314 61.876 62.100 0.150 0.000 0.964 40 T CB 0.797 69.722 68.868 0.096 0.000 1.005 40 T HN -0.109 8.261 8.240 0.217 0.000 0.532 41 K N 0.540 121.037 120.400 0.161 0.000 2.535 41 K HA 0.179 4.660 4.320 0.269 0.000 0.251 41 K C -0.108 176.577 176.600 0.142 0.000 0.942 41 K CA -1.350 55.052 56.287 0.192 0.000 0.798 41 K CB 3.246 35.812 32.500 0.110 0.000 1.267 41 K HN -0.687 7.605 8.250 0.171 0.061 0.434 42 I N 3.765 124.443 120.570 0.181 0.000 2.399 42 I HA -0.480 3.608 4.170 -0.135 0.000 0.254 42 I C 1.427 177.404 176.117 -0.234 0.000 1.146 42 I CA 3.043 64.217 61.300 -0.210 0.000 1.412 42 I CB -0.750 36.705 38.000 -0.908 0.000 1.076 42 I HN 0.766 9.236 8.210 0.432 0.000 0.432 43 E N -1.159 119.046 120.200 0.008 0.000 2.204 43 E HA -0.235 4.298 4.350 -0.104 -0.245 0.194 43 E C 2.578 179.061 176.600 -0.195 0.000 0.989 43 E CA 2.160 58.540 56.400 -0.032 0.000 0.824 43 E CB -0.732 29.046 29.700 0.129 0.000 0.756 43 E HN 0.316 8.845 8.360 0.337 0.034 0.477 44 Q N -0.853 118.796 119.800 -0.252 0.000 2.135 44 Q HA -0.243 3.904 4.340 -0.323 0.000 0.204 44 Q C 2.124 177.625 176.000 -0.832 0.000 0.981 44 Q CA 2.658 58.187 55.803 -0.455 0.000 0.856 44 Q CB -0.256 28.261 28.738 -0.369 0.000 0.902 44 Q HN 0.248 8.267 8.270 -0.144 0.165 0.425 45 L N -1.604 119.104 121.223 -0.859 0.000 2.351 45 L HA -0.288 3.299 4.340 -1.256 0.000 0.220 45 L C 1.894 178.431 176.870 -0.556 0.000 1.127 45 L CA 1.917 56.241 54.840 -0.861 0.000 0.786 45 L CB -0.768 40.982 42.059 -0.514 0.000 0.914 45 L HN -0.425 7.409 8.230 -0.638 0.013 0.443 46 C N -1.582 117.481 119.300 -0.396 0.000 2.396 46 C HA -0.504 3.938 4.460 -0.031 0.000 0.277 46 C C 2.012 176.770 174.990 -0.386 0.000 1.231 46 C CA 2.684 61.550 59.018 -0.252 0.000 1.775 46 C CB -0.750 26.814 27.740 -0.293 0.000 2.036 46 C HN -0.033 7.752 8.230 -0.408 0.200 0.484 47 S N 0.609 115.894 115.700 -0.693 0.000 2.392 47 S HA -0.487 3.325 4.470 -1.097 0.000 0.232 47 S C 0.946 175.168 174.600 -0.630 0.000 1.041 47 S CA 3.387 61.160 58.200 -0.712 0.000 1.026 47 S CB 0.065 62.986 63.200 -0.466 0.000 0.845 47 S HN -0.282 7.596 8.310 -0.692 0.017 0.465 48 G N -3.322 105.044 108.800 -0.723 0.000 2.498 48 G HA2 -0.460 3.149 3.960 -0.586 0.000 0.229 48 G HA3 -0.460 2.416 3.960 -1.808 0.000 0.229 48 G C 0.184 174.715 174.900 -0.616 0.000 1.156 48 G CA 1.066 45.591 45.100 -0.959 0.000 0.680 48 G HN 0.109 7.883 8.290 -0.643 0.131 0.512 49 A N 2.924 125.411 122.820 -0.556 0.000 2.001 49 A HA -0.423 3.552 4.320 -0.574 0.000 0.224 49 A C 1.265 178.482 177.584 -0.613 0.000 1.203 49 A CA 2.933 54.587 52.037 -0.638 0.000 0.667 49 A CB -0.550 18.009 19.000 -0.735 0.000 0.823 49 A HN -0.528 7.202 8.150 -0.522 0.107 0.473 50 A N -1.747 120.820 122.820 -0.422 0.000 1.855 50 A HA -0.281 3.917 4.320 -0.204 0.000 0.215 50 A C 1.930 179.578 177.584 0.107 0.000 1.191 50 A CA 2.529 54.447 52.037 -0.197 0.000 0.613 50 A CB -0.724 18.218 19.000 -0.098 0.000 0.829 50 A HN 0.196 8.049 8.150 -0.451 0.027 0.442 51 Y N -2.233 118.178 120.300 0.186 0.000 2.256 51 Y HA -0.361 4.541 4.550 0.587 0.000 0.288 51 Y C 2.320 178.503 175.900 0.472 0.000 1.155 51 Y CA 2.037 60.341 58.100 0.340 0.000 1.203 51 Y CB -1.404 37.106 38.460 0.084 0.000 0.980 51 Y HN -0.487 7.376 8.280 -0.585 0.066 0.530 52 C N -1.836 117.661 119.300 0.328 0.000 2.446 52 C HA -0.489 4.208 4.460 0.395 0.000 0.277 52 C C 1.520 176.700 174.990 0.317 0.000 1.275 52 C CA 4.462 63.654 59.018 0.291 0.000 1.727 52 C CB -0.301 27.502 27.740 0.105 0.000 2.010 52 C HN -0.100 8.091 8.230 0.110 0.104 0.486 53 Q N 0.195 120.123 119.800 0.214 0.000 2.291 53 Q HA -0.273 4.271 4.340 0.340 0.000 0.205 53 Q C 1.767 177.804 176.000 0.062 0.000 0.970 53 Q CA 2.659 58.590 55.803 0.214 0.000 0.876 53 Q CB -0.354 28.496 28.738 0.185 0.000 0.935 53 Q HN -0.435 7.794 8.270 0.075 0.085 0.455 54 F N 0.098 120.170 119.950 0.204 0.000 2.128 54 F HA -0.263 4.235 4.527 -0.048 0.000 0.295 54 F C 1.698 177.583 175.800 0.142 0.000 1.100 54 F CA 3.905 61.994 58.000 0.147 0.000 1.260 54 F CB -0.088 39.153 39.000 0.402 0.000 1.009 54 F HN -0.510 7.935 8.300 0.496 0.152 0.476 55 M N -1.606 118.319 119.600 0.541 0.000 2.089 55 M HA -0.547 4.263 4.480 0.550 0.000 0.257 55 M C 1.779 178.261 176.300 0.303 0.000 1.071 55 M CA 2.174 57.773 55.300 0.499 0.000 1.096 55 M CB -1.571 31.382 32.600 0.589 0.000 1.330 55 M HN -0.584 8.107 8.290 0.670 0.000 0.403 56 D N -1.682 118.859 120.400 0.234 0.000 2.144 56 D HA -0.281 4.618 4.640 0.238 -0.117 0.199 56 D C 2.725 179.020 176.300 -0.008 0.000 0.984 56 D CA 3.356 57.467 54.000 0.185 0.000 0.834 56 D CB 0.102 41.066 40.800 0.272 0.000 0.955 56 D HN -0.669 7.862 8.370 0.273 0.002 0.465 57 M N -0.441 118.910 119.600 -0.416 0.000 2.059 57 M HA -0.284 3.428 4.480 -1.279 0.000 0.259 57 M C 1.386 177.540 176.300 -0.244 0.000 1.072 57 M CA 2.887 57.693 55.300 -0.823 0.000 1.117 57 M CB -0.156 31.851 32.600 -0.987 0.000 1.320 57 M HN -0.859 7.129 8.290 -0.326 0.106 0.408 58 L N -2.730 118.360 121.223 -0.223 0.000 1.973 58 L HA -0.190 3.935 4.340 -0.359 0.000 0.208 58 L C 1.095 177.611 176.870 -0.590 0.000 1.073 58 L CA 2.320 56.849 54.840 -0.519 0.000 0.746 58 L CB 0.586 42.075 42.059 -0.949 0.000 0.891 58 L HN -0.463 7.680 8.230 -0.145 0.000 0.433 59 F N -3.863 116.122 119.950 0.058 0.000 2.311 59 F HA 0.397 4.946 4.527 0.037 0.000 0.371 59 F C -2.503 173.357 175.800 0.100 0.000 1.083 59 F CA -3.551 54.487 58.000 0.065 0.000 1.113 59 F CB -0.393 38.652 39.000 0.074 0.000 1.349 59 F HN -0.268 7.880 8.300 -0.253 0.000 0.470 60 P HA 0.005 4.649 4.420 0.207 -0.100 0.271 60 P C 0.847 178.250 177.300 0.173 0.000 1.216 60 P CA -0.095 63.118 63.100 0.189 0.000 0.776 60 P CB 0.420 32.214 31.700 0.156 0.000 0.881 61 G N 2.286 111.179 108.800 0.156 0.000 2.184 61 G HA2 -0.378 3.630 3.960 0.080 0.000 0.264 61 G HA3 -0.378 3.637 3.960 0.092 0.000 0.264 61 G C -0.190 174.782 174.900 0.120 0.000 0.975 61 G CA 1.012 46.178 45.100 0.109 0.000 0.642 61 G HN 0.671 9.064 8.290 0.172 0.000 0.536 62 C N -1.285 118.124 119.300 0.181 0.000 2.558 62 C HA 0.011 4.556 4.460 0.143 0.000 0.288 62 C C -0.948 174.175 174.990 0.222 0.000 1.338 62 C CA 0.781 59.915 59.018 0.193 0.000 1.760 62 C CB 1.546 29.433 27.740 0.245 0.000 2.159 62 C HN -0.382 7.899 8.230 0.217 0.079 0.518 63 V N -2.319 117.748 119.914 0.256 0.000 2.769 63 V HA 0.214 4.499 4.120 0.274 0.000 0.312 63 V C -2.202 174.071 176.094 0.298 0.000 1.061 63 V CA -2.116 60.357 62.300 0.287 0.000 0.931 63 V CB 2.857 34.886 31.823 0.343 0.000 1.010 63 V HN -0.466 7.877 8.190 0.256 0.000 0.433 64 H N 8.087 127.265 119.070 0.181 0.000 2.623 64 H HA 0.226 4.875 4.556 0.155 0.000 0.299 64 H C -0.046 175.393 175.328 0.184 0.000 1.052 64 H CA -1.367 54.777 56.048 0.160 0.000 1.231 64 H CB 0.782 30.620 29.762 0.127 0.000 1.389 64 H HN 0.301 8.788 8.280 0.344 0.000 0.469 65 L N 6.879 128.303 121.223 0.335 0.000 2.376 65 L HA -0.033 4.523 4.340 0.360 0.000 0.219 65 L C 1.280 178.224 176.870 0.123 0.000 1.133 65 L CA 0.847 55.854 54.840 0.279 0.000 0.816 65 L CB -0.695 41.519 42.059 0.260 0.000 0.933 65 L HN 0.658 9.128 8.230 0.401 0.000 0.449 66 R N -1.439 118.994 120.500 -0.112 0.000 2.092 66 R HA -0.221 4.058 4.340 -0.102 0.000 0.231 66 R C 0.893 177.101 176.300 -0.153 0.000 1.119 66 R CA 2.058 58.009 56.100 -0.249 0.000 0.970 66 R CB -0.521 29.444 30.300 -0.557 0.000 0.864 66 R HN -0.074 8.065 8.270 -0.129 0.054 0.440 67 K N -1.783 118.515 120.400 -0.171 0.000 2.487 67 K HA -0.060 4.342 4.320 0.137 0.000 0.192 67 K C -0.647 176.083 176.600 0.216 0.000 1.027 67 K CA 0.263 56.591 56.287 0.068 0.000 1.054 67 K CB -0.126 32.391 32.500 0.028 0.000 0.824 67 K HN -0.519 7.536 8.250 -0.326 0.000 0.510 68 V N -0.505 119.525 119.914 0.192 0.000 2.686 68 V HA -0.145 4.090 4.120 0.193 0.000 0.295 68 V C -0.854 175.416 176.094 0.294 0.000 1.057 68 V CA -0.636 61.808 62.300 0.240 0.000 1.012 68 V CB 0.764 32.755 31.823 0.281 0.000 1.006 68 V HN -0.916 7.160 8.190 0.152 0.205 0.477 69 K N 4.673 125.198 120.400 0.207 0.000 2.414 69 K HA 0.299 4.749 4.320 0.216 0.000 0.251 69 K C 0.027 176.718 176.600 0.152 0.000 1.037 69 K CA -1.342 55.051 56.287 0.177 0.000 0.980 69 K CB -0.195 32.347 32.500 0.070 0.000 1.280 69 K HN 0.034 8.576 8.250 0.124 -0.217 0.451 70 F N 2.972 122.926 119.950 0.006 0.000 2.502 70 F HA -0.187 4.342 4.527 0.003 0.000 0.298 70 F C 0.502 176.304 175.800 0.005 0.000 1.111 70 F CA 1.777 59.777 58.000 -0.000 0.000 1.445 70 F CB 0.292 39.283 39.000 -0.014 0.000 1.081 70 F HN 0.474 9.170 8.300 0.661 0.000 0.558 71 Q N -3.728 116.177 119.800 0.174 0.000 2.220 71 Q HA 0.067 4.465 4.340 0.097 0.000 0.205 71 Q C -0.752 175.288 176.000 0.066 0.000 0.865 71 Q CA -1.353 54.508 55.803 0.097 0.000 0.960 71 Q CB -0.743 28.035 28.738 0.066 0.000 1.097 71 Q HN -0.195 8.136 8.270 0.185 0.050 0.493 72 A N 0.459 123.321 122.820 0.070 0.000 2.567 72 A HA -0.255 4.395 4.320 -0.037 -0.352 0.240 72 A C -0.720 176.931 177.584 0.112 0.000 1.053 72 A CA 1.311 53.381 52.037 0.055 0.000 0.755 72 A CB -0.165 18.916 19.000 0.135 0.000 0.978 72 A HN -0.709 7.310 8.150 0.080 0.179 0.507 73 K N 3.140 123.534 120.400 -0.009 0.000 2.504 73 K HA 0.202 4.599 4.320 0.128 0.000 0.203 73 K C -0.277 176.258 176.600 -0.109 0.000 1.350 73 K CA 0.013 56.312 56.287 0.021 0.000 0.953 73 K CB 1.627 34.130 32.500 0.005 0.000 1.243 73 K HN 0.656 9.245 8.250 -0.118 -0.411 0.534 74 L N 0.286 121.307 121.223 -0.337 0.000 2.472 74 L HA 0.177 4.365 4.340 -0.253 0.000 0.256 74 L C 0.415 176.655 176.870 -1.050 0.000 1.111 74 L CA -1.059 53.519 54.840 -0.437 0.000 0.800 74 L CB 0.603 42.522 42.059 -0.233 0.000 1.286 74 L HN -0.600 7.697 8.230 -0.329 -0.264 0.479 75 E N -0.108 119.700 120.200 -0.654 0.000 2.051 75 E HA -0.269 3.431 4.350 -1.083 0.000 0.189 75 E C 2.289 178.619 176.600 -0.451 0.000 0.979 75 E CA 2.959 58.990 56.400 -0.615 0.000 0.803 75 E CB 0.105 29.738 29.700 -0.111 0.000 0.761 75 E HN 0.446 8.618 8.360 -0.314 0.000 0.451 76 H N -0.603 118.321 119.070 -0.243 0.000 2.422 76 H HA -0.174 4.358 4.556 -0.041 0.000 0.298 76 H C 1.806 177.079 175.328 -0.091 0.000 1.098 76 H CA 2.899 58.882 56.048 -0.109 0.000 1.315 76 H CB -0.865 28.849 29.762 -0.080 0.000 1.382 76 H HN 0.127 8.365 8.280 -0.070 0.000 0.523 77 E N -1.507 118.047 120.200 -1.075 0.000 2.268 77 E HA -0.274 3.740 4.350 -0.560 0.000 0.195 77 E C 1.963 178.470 176.600 -0.155 0.000 0.995 77 E CA 2.477 58.469 56.400 -0.679 0.000 0.836 77 E CB -0.513 28.795 29.700 -0.654 0.000 0.763 77 E HN 0.497 8.078 8.360 -1.262 0.022 0.491 78 Y N -2.223 118.009 120.300 -0.114 0.000 2.263 78 Y HA -0.104 4.491 4.550 -0.155 -0.138 0.292 78 Y C 2.667 178.624 175.900 0.096 0.000 1.130 78 Y CA 0.893 58.963 58.100 -0.049 0.000 1.179 78 Y CB -0.708 37.765 38.460 0.021 0.000 0.998 78 Y HN -0.060 7.740 8.280 -0.509 0.175 0.532 79 I N -1.035 119.714 120.570 0.297 0.000 2.202 79 I HA -0.549 3.890 4.170 0.449 0.000 0.242 79 I C 1.548 177.813 176.117 0.247 0.000 1.091 79 I CA 3.748 65.232 61.300 0.306 0.000 1.368 79 I CB -0.185 37.933 38.000 0.197 0.000 1.058 79 I HN -0.814 7.419 8.210 0.191 0.091 0.410 80 H N 0.522 119.658 119.070 0.110 0.000 2.289 80 H HA -0.534 4.082 4.556 0.100 0.000 0.294 80 H C 1.900 177.267 175.328 0.064 0.000 1.095 80 H CA 4.921 61.020 56.048 0.086 0.000 1.256 80 H CB 0.028 29.831 29.762 0.068 0.000 1.359 80 H HN -0.413 8.028 8.280 0.269 0.000 0.487 81 N N -1.542 117.212 118.700 0.091 0.000 2.094 81 N HA -0.366 4.374 4.740 0.001 0.000 0.191 81 N C 2.250 177.699 175.510 -0.102 0.000 1.023 81 N CA 3.013 56.030 53.050 -0.054 0.000 0.857 81 N CB -0.630 37.750 38.487 -0.177 0.000 1.013 81 N HN -0.558 7.924 8.380 0.170 0.000 0.426 82 F N 0.343 120.290 119.950 -0.004 0.000 2.186 82 F HA -0.248 4.263 4.527 -0.027 0.000 0.299 82 F C 2.126 177.888 175.800 -0.065 0.000 1.090 82 F CA 2.857 60.832 58.000 -0.041 0.000 1.307 82 F CB -0.372 38.586 39.000 -0.069 0.000 1.019 82 F HN -0.919 7.304 8.300 0.033 0.096 0.489 83 K N -0.220 120.244 120.400 0.106 0.000 1.988 83 K HA -0.441 3.902 4.320 0.037 0.000 0.221 83 K C 2.375 178.982 176.600 0.012 0.000 1.053 83 K CA 3.488 59.785 56.287 0.018 0.000 0.959 83 K CB -0.493 31.970 32.500 -0.061 0.000 0.728 83 K HN 0.102 8.324 8.250 0.107 0.092 0.447 84 V N -0.817 119.074 119.914 -0.038 0.000 2.380 84 V HA -0.356 3.794 4.120 0.049 0.000 0.251 84 V C 1.775 177.942 176.094 0.121 0.000 1.063 84 V CA 3.136 65.457 62.300 0.037 0.000 1.055 84 V CB -0.336 31.504 31.823 0.028 0.000 0.657 84 V HN -0.808 7.295 8.190 -0.145 0.000 0.455 85 L N -0.492 120.808 121.223 0.128 0.000 2.046 85 L HA -0.344 4.161 4.340 0.274 0.000 0.208 85 L C 1.707 178.673 176.870 0.159 0.000 1.077 85 L CA 2.948 57.909 54.840 0.200 0.000 0.747 85 L CB -0.528 41.656 42.059 0.208 0.000 0.896 85 L HN -0.762 7.422 8.230 0.088 0.098 0.432 86 Q N -2.476 117.352 119.800 0.046 0.000 2.197 86 Q HA -0.533 3.673 4.340 -0.223 0.000 0.207 86 Q C 2.369 178.451 176.000 0.137 0.000 0.984 86 Q CA 3.231 59.024 55.803 -0.018 0.000 0.869 86 Q CB -0.582 28.140 28.738 -0.027 0.000 0.906 86 Q HN 0.426 8.547 8.270 0.062 0.186 0.426 87 A N -1.722 121.187 122.820 0.148 0.000 1.877 87 A HA -0.246 4.153 4.320 0.133 0.000 0.216 87 A C 1.717 179.433 177.584 0.221 0.000 1.186 87 A CA 2.826 54.959 52.037 0.159 0.000 0.620 87 A CB -1.172 17.908 19.000 0.133 0.000 0.822 87 A HN -0.538 7.565 8.150 0.125 0.122 0.443 88 A N -1.880 121.117 122.820 0.295 0.000 2.024 88 A HA -0.203 4.361 4.320 0.241 -0.100 0.220 88 A C 2.043 179.851 177.584 0.374 0.000 1.164 88 A CA 2.628 54.867 52.037 0.337 0.000 0.643 88 A CB -0.754 18.503 19.000 0.428 0.000 0.806 88 A HN -0.377 7.866 8.150 0.292 0.082 0.451 89 F N -1.657 118.385 119.950 0.154 0.000 2.074 89 F HA -0.277 4.336 4.527 0.144 0.000 0.293 89 F C 1.971 177.810 175.800 0.065 0.000 1.116 89 F CA 2.102 60.177 58.000 0.125 0.000 1.212 89 F CB -0.380 38.699 39.000 0.131 0.000 0.998 89 F HN -0.912 7.629 8.300 0.640 0.143 0.471 90 K N -1.598 118.960 120.400 0.264 0.000 2.148 90 K HA -0.237 4.155 4.320 0.121 0.000 0.204 90 K C 2.706 179.360 176.600 0.089 0.000 1.050 90 K CA 1.511 57.883 56.287 0.140 0.000 0.942 90 K CB -0.812 31.757 32.500 0.116 0.000 0.724 90 K HN -0.508 7.926 8.250 0.307 0.000 0.446 91 K N -0.883 119.578 120.400 0.102 0.000 2.059 91 K HA -0.303 4.053 4.320 0.060 0.000 0.212 91 K C 2.143 178.755 176.600 0.019 0.000 1.050 91 K CA 2.728 59.054 56.287 0.065 0.000 0.927 91 K CB 0.009 32.560 32.500 0.085 0.000 0.714 91 K HN 0.060 8.276 8.250 0.147 0.122 0.447 92 M N -5.193 114.395 119.600 -0.020 0.000 2.299 92 M HA 0.093 4.531 4.480 -0.070 0.000 0.264 92 M C 1.006 177.272 176.300 -0.058 0.000 1.095 92 M CA 1.497 56.744 55.300 -0.088 0.000 1.165 92 M CB 2.124 34.576 32.600 -0.247 0.000 1.349 92 M HN -0.783 7.505 8.290 -0.004 0.000 0.446 93 G N -1.367 107.412 108.800 -0.036 0.000 2.244 93 G HA2 -0.127 3.844 3.960 0.017 0.000 0.163 93 G HA3 -0.127 3.826 3.960 -0.012 0.000 0.163 93 G C -0.978 173.915 174.900 -0.012 0.000 1.064 93 G CA -0.628 44.467 45.100 -0.008 0.000 0.757 93 G HN -0.143 8.130 8.290 -0.029 0.000 0.484 94 V N 1.143 121.040 119.914 -0.028 0.000 2.479 94 V HA -0.147 3.944 4.120 -0.048 0.000 0.281 94 V C -0.867 175.239 176.094 0.021 0.000 1.031 94 V CA -0.159 62.103 62.300 -0.063 0.000 1.038 94 V CB 0.005 31.625 31.823 -0.338 0.000 0.981 94 V HN 0.106 8.175 8.190 -0.018 0.110 0.478 95 D N 5.902 126.303 120.400 0.002 0.000 2.413 95 D HA -0.042 4.607 4.640 0.015 0.000 0.237 95 D C -0.301 175.966 176.300 -0.055 0.000 1.171 95 D CA 0.404 54.401 54.000 -0.006 0.000 0.839 95 D CB 0.505 41.299 40.800 -0.011 0.000 0.950 95 D HN 0.074 8.446 8.370 0.003 0.000 0.499 96 K N 1.395 121.768 120.400 -0.046 0.000 2.356 96 K HA 0.158 4.317 4.320 -0.269 0.000 0.243 96 K C -0.628 176.003 176.600 0.052 0.000 1.072 96 K CA -1.838 54.351 56.287 -0.162 0.000 1.014 96 K CB -0.364 31.844 32.500 -0.486 0.000 1.523 96 K HN -0.470 7.672 8.250 0.017 0.118 0.455 97 I N 3.796 124.352 120.570 -0.025 0.000 2.880 97 I HA -0.263 3.914 4.170 0.011 0.000 0.296 97 I C -0.331 175.762 176.117 -0.040 0.000 1.220 97 I CA -0.147 61.139 61.300 -0.023 0.000 1.435 97 I CB 0.006 37.967 38.000 -0.065 0.000 1.339 97 I HN -0.278 7.885 8.210 -0.078 0.000 0.583 98 I N 4.925 125.417 120.570 -0.131 0.000 2.347 98 I HA 0.291 4.404 4.170 -0.095 0.000 0.283 98 I C -1.371 174.516 176.117 -0.383 0.000 1.058 98 I CA -3.573 57.572 61.300 -0.257 0.000 1.202 98 I CB 0.594 38.340 38.000 -0.424 0.000 1.386 98 I HN 0.105 8.233 8.210 -0.138 0.000 0.475 99 P HA 0.120 4.373 4.420 -0.280 0.000 0.259 99 P C -0.465 176.502 177.300 -0.555 0.000 1.635 99 P CA -0.273 62.604 63.100 -0.372 0.000 1.199 99 P CB -1.109 30.427 31.700 -0.274 0.000 1.850 100 V N 5.833 125.398 119.914 -0.580 0.000 2.255 100 V HA -0.455 2.943 4.120 -1.203 0.000 0.243 100 V C 1.569 177.458 176.094 -0.342 0.000 1.038 100 V CA 3.490 65.375 62.300 -0.693 0.000 1.008 100 V CB -0.138 31.388 31.823 -0.495 0.000 0.645 100 V HN -0.244 7.653 8.190 -0.450 0.022 0.449 101 E N -1.899 118.177 120.200 -0.207 0.000 2.253 101 E HA -0.396 3.914 4.350 -0.067 0.000 0.202 101 E C 1.344 177.879 176.600 -0.108 0.000 1.014 101 E CA 3.234 59.567 56.400 -0.112 0.000 0.823 101 E CB -0.862 28.785 29.700 -0.088 0.000 0.736 101 E HN 0.627 8.862 8.360 -0.208 0.000 0.478 102 K N -3.234 117.067 120.400 -0.166 0.000 2.172 102 K HA -0.008 4.259 4.320 -0.087 0.000 0.203 102 K C 1.758 178.264 176.600 -0.157 0.000 1.040 102 K CA 1.206 57.410 56.287 -0.137 0.000 0.974 102 K CB 0.327 32.743 32.500 -0.141 0.000 0.857 102 K HN -0.508 7.555 8.250 -0.229 0.050 0.464 103 L N -0.595 120.458 121.223 -0.283 0.000 2.021 103 L HA -0.406 3.796 4.340 -0.230 0.000 0.215 103 L C 2.401 179.213 176.870 -0.096 0.000 1.074 103 L CA 3.178 57.849 54.840 -0.283 0.000 0.760 103 L CB -0.232 41.460 42.059 -0.613 0.000 0.889 103 L HN 0.110 8.002 8.230 -0.377 0.112 0.433 104 V N -6.067 113.830 119.914 -0.028 0.000 2.282 104 V HA -0.475 3.776 4.120 0.218 0.000 0.249 104 V C 1.121 177.277 176.094 0.104 0.000 1.057 104 V CA 3.120 65.511 62.300 0.151 0.000 1.032 104 V CB -0.211 31.743 31.823 0.219 0.000 0.645 104 V HN 0.172 8.165 8.190 -0.144 0.110 0.447 105 K N -3.116 117.309 120.400 0.041 0.000 2.148 105 K HA -0.379 3.977 4.320 0.060 0.000 0.213 105 K C 0.950 177.568 176.600 0.030 0.000 1.050 105 K CA 1.638 57.947 56.287 0.036 0.000 0.932 105 K CB -0.324 32.177 32.500 0.001 0.000 0.717 105 K HN -0.506 7.666 8.250 0.004 0.081 0.462 106 G N -3.266 105.525 108.800 -0.015 0.000 2.140 106 G HA2 -0.321 3.579 3.960 -0.100 0.000 0.211 106 G HA3 -0.321 3.621 3.960 -0.030 0.000 0.211 106 G C -0.536 174.358 174.900 -0.010 0.000 1.013 106 G CA -0.005 45.069 45.100 -0.043 0.000 0.705 106 G HN -0.441 7.715 8.290 -0.032 0.115 0.508 107 K N -1.379 119.019 120.400 -0.003 0.000 2.187 107 K HA -0.041 4.316 4.320 0.060 0.000 0.247 107 K C -0.780 175.865 176.600 0.075 0.000 1.019 107 K CA -1.313 54.998 56.287 0.040 0.000 0.893 107 K CB 0.813 33.328 32.500 0.026 0.000 1.025 107 K HN -0.539 7.698 8.250 -0.022 0.000 0.500 108 F N -0.027 119.874 119.950 -0.082 0.000 2.717 108 F HA 0.099 4.443 4.527 -0.304 0.000 0.295 108 F C 1.267 177.019 175.800 -0.080 0.000 1.117 108 F CA 1.780 59.679 58.000 -0.168 0.000 1.361 108 F CB 0.741 39.695 39.000 -0.078 0.000 1.112 108 F HN 0.126 8.559 8.300 0.222 0.000 0.594 109 Q N 0.969 120.845 119.800 0.126 0.000 2.019 109 Q HA -0.042 4.507 4.340 0.349 0.000 0.195 109 Q C 1.565 177.621 176.000 0.092 0.000 0.981 109 Q CA 3.054 58.965 55.803 0.179 0.000 0.832 109 Q CB -0.784 28.047 28.738 0.156 0.000 0.902 109 Q HN 0.183 8.536 8.270 0.140 0.000 0.461 110 D N -2.043 118.381 120.400 0.040 0.000 2.280 110 D HA -0.307 4.349 4.640 0.027 0.000 0.206 110 D C 2.066 178.367 176.300 0.002 0.000 0.988 110 D CA 3.872 57.877 54.000 0.008 0.000 0.886 110 D CB -0.674 40.103 40.800 -0.039 0.000 0.914 110 D HN 0.319 8.713 8.370 0.041 0.000 0.473 111 N N -1.846 116.825 118.700 -0.049 0.000 2.197 111 N HA -0.172 4.563 4.740 -0.009 0.000 0.184 111 N C 1.805 177.318 175.510 0.005 0.000 1.030 111 N CA 3.162 56.169 53.050 -0.071 0.000 0.851 111 N CB 0.070 38.421 38.487 -0.226 0.000 1.003 111 N HN -0.047 8.223 8.380 -0.075 0.066 0.430 112 F N 0.385 120.280 119.950 -0.092 0.000 2.063 112 F HA -0.442 4.023 4.527 -0.104 0.000 0.298 112 F C 2.063 177.884 175.800 0.036 0.000 1.105 112 F CA 3.393 61.343 58.000 -0.083 0.000 1.215 112 F CB -0.627 38.287 39.000 -0.144 0.000 0.972 112 F HN -0.662 7.428 8.300 -0.238 0.067 0.483 113 E N -1.791 118.561 120.200 0.253 0.000 2.012 113 E HA -0.495 3.956 4.350 0.169 0.000 0.197 113 E C 2.116 178.862 176.600 0.243 0.000 1.007 113 E CA 2.952 59.467 56.400 0.192 0.000 0.816 113 E CB -0.316 29.457 29.700 0.123 0.000 0.762 113 E HN -0.686 7.814 8.360 0.231 -0.001 0.451 114 F N 0.239 120.231 119.950 0.071 0.000 2.021 114 F HA -0.475 4.102 4.527 0.083 0.000 0.297 114 F C 2.019 177.970 175.800 0.251 0.000 1.152 114 F CA 3.774 61.819 58.000 0.075 0.000 1.201 114 F CB -0.073 38.857 39.000 -0.117 0.000 0.951 114 F HN -1.104 7.381 8.300 0.308 0.000 0.504 115 I N -1.799 119.004 120.570 0.387 0.000 2.151 115 I HA -0.629 3.843 4.170 0.503 0.000 0.243 115 I C 1.521 177.846 176.117 0.347 0.000 1.080 115 I CA 3.183 64.741 61.300 0.430 0.000 1.339 115 I CB -0.137 38.117 38.000 0.423 0.000 1.039 115 I HN -0.377 8.099 8.210 0.443 0.000 0.409 116 Q N -0.935 119.029 119.800 0.273 0.000 2.118 116 Q HA -0.412 3.998 4.340 0.117 0.000 0.211 116 Q C 2.915 178.997 176.000 0.136 0.000 0.998 116 Q CA 3.303 59.210 55.803 0.173 0.000 0.872 116 Q CB -0.194 28.644 28.738 0.168 0.000 0.925 116 Q HN 0.195 8.533 8.270 0.293 0.108 0.414 117 W N -0.838 120.465 121.300 0.005 0.000 2.770 117 W HA -0.207 4.438 4.660 -0.025 0.000 0.256 117 W C 1.052 177.596 176.519 0.041 0.000 1.291 117 W CA 2.147 59.480 57.345 -0.020 0.000 1.396 117 W CB 0.082 29.502 29.460 -0.067 0.000 1.114 117 W HN 0.035 8.441 8.180 0.380 0.001 0.637 118 F N 1.356 121.197 119.950 -0.181 0.000 2.365 118 F HA -0.397 3.707 4.527 -0.705 0.000 0.300 118 F C 1.003 176.679 175.800 -0.207 0.000 1.090 118 F CA 2.899 60.733 58.000 -0.278 0.000 1.408 118 F CB 0.050 39.088 39.000 0.062 0.000 1.060 118 F HN -0.906 7.427 8.300 0.351 0.178 0.534 119 K N -0.390 119.722 120.400 -0.480 0.000 1.975 119 K HA -0.322 2.831 4.320 -1.944 0.000 0.210 119 K C 2.245 178.514 176.600 -0.552 0.000 1.041 119 K CA 2.420 58.037 56.287 -1.116 0.000 0.942 119 K CB -0.042 31.719 32.500 -1.231 0.000 0.729 119 K HN -0.433 7.604 8.250 -0.290 0.038 0.439 120 K N -1.312 118.828 120.400 -0.433 0.000 2.152 120 K HA -0.322 3.840 4.320 -0.263 0.000 0.206 120 K C 2.274 178.676 176.600 -0.331 0.000 1.048 120 K CA 2.751 58.855 56.287 -0.304 0.000 0.933 120 K CB -0.720 31.661 32.500 -0.198 0.000 0.721 120 K HN -0.543 7.463 8.250 -0.408 0.000 0.447 121 F N -0.136 119.385 119.950 -0.715 0.000 2.407 121 F HA -0.212 3.995 4.527 -0.533 0.000 0.299 121 F C -0.045 175.476 175.800 -0.465 0.000 1.097 121 F CA 1.558 59.094 58.000 -0.773 0.000 1.422 121 F CB 0.348 38.355 39.000 -1.654 0.000 1.067 121 F HN -0.452 7.447 8.300 -0.623 0.028 0.539 122 F N -1.355 118.180 119.950 -0.691 0.000 2.387 122 F HA -0.025 4.016 4.527 -0.810 0.000 0.294 122 F C 0.905 176.501 175.800 -0.340 0.000 1.093 122 F CA 1.469 59.130 58.000 -0.565 0.000 1.420 122 F CB 1.893 40.753 39.000 -0.234 0.000 1.086 122 F HN -0.267 7.674 8.300 -0.294 0.182 0.531 123 D N 0.950 121.043 120.400 -0.512 0.000 2.234 123 D HA -0.248 3.976 4.640 -0.694 0.000 0.205 123 D C 0.773 176.849 176.300 -0.374 0.000 0.962 123 D CA 2.332 56.045 54.000 -0.477 0.000 0.855 123 D CB 0.593 41.252 40.800 -0.235 0.000 0.951 123 D HN -0.514 7.587 8.370 -0.287 0.097 0.500 124 A N -2.485 120.126 122.820 -0.349 0.000 2.121 124 A HA -0.158 4.050 4.320 -0.187 0.000 0.218 124 A C 0.307 177.732 177.584 -0.265 0.000 1.154 124 A CA 2.044 53.932 52.037 -0.249 0.000 0.679 124 A CB 0.124 19.019 19.000 -0.175 0.000 0.795 124 A HN -0.500 7.394 8.150 -0.385 0.025 0.458 125 N N -4.843 113.615 118.700 -0.402 0.000 2.503 125 N HA -0.067 4.544 4.740 -0.214 0.000 0.210 125 N C -0.666 174.598 175.510 -0.410 0.000 1.077 125 N CA 0.476 53.306 53.050 -0.365 0.000 0.855 125 N CB 1.660 39.846 38.487 -0.501 0.000 1.323 125 N HN -0.821 7.069 8.380 -0.536 0.168 0.452 126 Y N 2.811 122.680 120.300 -0.719 0.000 2.650 126 Y HA -0.261 3.981 4.550 -0.514 0.000 0.342 126 Y C -0.836 174.814 175.900 -0.416 0.000 1.110 126 Y CA 2.069 59.758 58.100 -0.684 0.000 1.438 126 Y CB 0.031 37.688 38.460 -1.338 0.000 1.181 126 Y HN -0.096 7.660 8.280 -0.687 0.112 0.526 127 D N 8.094 128.157 120.400 -0.561 0.000 2.262 127 D HA -0.057 4.451 4.640 -0.220 0.000 0.212 127 D C 0.021 176.110 176.300 -0.353 0.000 0.964 127 D CA 0.504 54.296 54.000 -0.347 0.000 0.875 127 D CB 1.073 41.712 40.800 -0.268 0.000 0.996 127 D HN 0.226 8.182 8.370 -0.691 0.000 0.497 128 G N -1.618 106.759 108.800 -0.705 0.000 2.812 128 G HA2 -0.166 3.688 3.960 -0.177 0.000 0.232 128 G HA3 -0.166 3.708 3.960 -0.144 0.000 0.232 128 G C -2.011 172.697 174.900 -0.320 0.000 2.283 128 G CA -0.309 44.561 45.100 -0.383 0.000 0.929 128 G HN -0.112 7.545 8.290 -1.055 0.000 0.471 129 K N -1.207 118.876 120.400 -0.528 0.000 2.208 129 K HA 0.298 4.557 4.320 -0.101 0.000 0.247 129 K C -1.449 175.184 176.600 0.055 0.000 0.953 129 K CA -1.323 54.856 56.287 -0.181 0.000 0.837 129 K CB 1.444 33.833 32.500 -0.186 0.000 1.131 129 K HN -0.565 6.962 8.250 -1.205 0.000 0.431 130 D N 0.454 120.913 120.400 0.098 0.000 2.264 130 D HA -0.027 4.751 4.640 0.231 0.000 0.250 130 D C -0.883 175.539 176.300 0.203 0.000 1.113 130 D CA 0.161 54.259 54.000 0.163 0.000 0.871 130 D CB 0.855 41.711 40.800 0.093 0.000 1.167 130 D HN 0.061 8.459 8.370 0.047 0.000 0.447 131 Y N 3.644 124.008 120.300 0.107 0.000 2.346 131 Y HA 0.127 4.709 4.550 0.054 0.000 0.332 131 Y C -2.175 173.754 175.900 0.047 0.000 0.985 131 Y CA -0.137 58.009 58.100 0.077 0.000 1.112 131 Y CB 2.732 41.257 38.460 0.107 0.000 1.170 131 Y HN -0.037 8.437 8.280 0.323 0.000 0.447 132 N N 7.806 126.220 118.700 -0.477 0.000 2.500 132 N HA 0.361 5.016 4.740 -0.141 0.000 0.236 132 N C -1.066 174.146 175.510 -0.497 0.000 1.022 132 N CA -2.290 50.554 53.050 -0.343 0.000 0.935 132 N CB 1.123 39.459 38.487 -0.251 0.000 1.147 132 N HN 0.282 8.303 8.380 -0.599 0.000 0.512 133 P HA -0.126 4.361 4.420 0.112 0.000 0.217 133 P C 0.691 177.925 177.300 -0.109 0.000 1.151 133 P CA 1.459 64.553 63.100 -0.010 0.000 0.828 133 P CB 0.706 32.477 31.700 0.118 0.000 0.788 134 L N -2.385 118.746 121.223 -0.153 0.000 2.005 134 L HA -0.297 3.947 4.340 -0.160 0.000 0.207 134 L C 2.303 179.070 176.870 -0.171 0.000 1.072 134 L CA 2.570 57.307 54.840 -0.171 0.000 0.744 134 L CB -0.830 41.108 42.059 -0.201 0.000 0.895 134 L HN -0.436 7.698 8.230 -0.160 0.000 0.433 135 L N -2.472 118.644 121.223 -0.178 0.000 2.270 135 L HA -0.378 3.882 4.340 -0.134 0.000 0.217 135 L C 2.326 179.103 176.870 -0.155 0.000 1.107 135 L CA 2.234 56.979 54.840 -0.159 0.000 0.772 135 L CB -1.277 40.682 42.059 -0.167 0.000 0.902 135 L HN -0.072 8.044 8.230 -0.190 0.000 0.439 136 A N -0.757 121.957 122.820 -0.178 0.000 1.933 136 A HA -0.200 4.051 4.320 -0.115 0.000 0.218 136 A C 0.902 178.390 177.584 -0.160 0.000 1.175 136 A CA 2.307 54.257 52.037 -0.145 0.000 0.628 136 A CB -0.354 18.579 19.000 -0.112 0.000 0.814 136 A HN -0.695 7.167 8.150 -0.200 0.168 0.444 137 R N -3.626 116.755 120.500 -0.198 0.000 2.690 137 R HA 0.301 4.536 4.340 -0.175 0.000 0.419 137 R C -0.945 175.265 176.300 -0.150 0.000 1.090 137 R CA -1.361 54.617 56.100 -0.203 0.000 1.064 137 R CB -0.199 29.913 30.300 -0.314 0.000 1.391 137 R HN -0.290 7.736 8.270 -0.197 0.125 0.586 138 Q N -0.210 119.514 119.800 -0.127 0.000 2.327 138 Q HA -0.042 4.234 4.340 -0.106 0.000 0.254 138 Q C 0.039 175.990 176.000 -0.082 0.000 0.952 138 Q CA 0.859 56.599 55.803 -0.104 0.000 0.884 138 Q CB 0.814 29.491 28.738 -0.101 0.000 1.224 138 Q HN -0.787 7.235 8.270 -0.129 0.170 0.422 139 G N 3.634 112.391 108.800 -0.070 0.000 2.579 139 G HA2 0.117 4.046 3.960 -0.052 0.000 0.160 139 G HA3 0.117 4.045 3.960 -0.054 0.000 0.160 139 G C -1.379 173.492 174.900 -0.047 0.000 1.386 139 G CA 0.536 45.603 45.100 -0.055 0.000 0.713 139 G HN 0.492 8.738 8.290 -0.073 0.000 0.688 140 Q N 1.957 121.730 119.800 -0.045 0.000 2.368 140 Q HA 0.267 4.585 4.340 -0.036 0.000 0.263 140 Q C -0.452 175.524 176.000 -0.040 0.000 1.009 140 Q CA -1.360 54.420 55.803 -0.038 0.000 0.818 140 Q CB 0.281 29.000 28.738 -0.032 0.000 1.239 140 Q HN -0.146 8.096 8.270 -0.048 0.000 0.464 141 D N 3.835 124.211 120.400 -0.040 0.000 2.244 141 D HA -0.413 4.198 4.640 -0.048 0.000 0.197 141 D C 0.447 176.726 176.300 -0.036 0.000 1.006 141 D CA 2.859 56.834 54.000 -0.041 0.000 0.888 141 D CB -0.133 40.645 40.800 -0.036 0.000 0.912 141 D HN 0.535 8.882 8.370 -0.038 0.000 0.452 142 V N -1.622 118.274 119.914 -0.031 0.000 2.231 142 V HA -0.423 3.683 4.120 -0.024 0.000 0.250 142 V C -0.144 175.933 176.094 -0.028 0.000 1.058 142 V CA 1.618 63.903 62.300 -0.026 0.000 1.022 142 V CB -0.095 31.714 31.823 -0.023 0.000 0.640 142 V HN -0.554 7.589 8.190 -0.030 0.030 0.445 143 A N -1.152 121.649 122.820 -0.032 0.000 2.632 143 A HA -0.179 4.124 4.320 -0.028 0.000 0.229 143 A C -2.158 175.405 177.584 -0.034 0.000 1.047 143 A CA -1.119 50.898 52.037 -0.033 0.000 0.754 143 A CB -0.618 18.358 19.000 -0.040 0.000 0.969 143 A HN -0.578 7.553 8.150 -0.033 0.000 0.509 144 P HA 0.153 4.557 4.420 -0.026 0.000 0.270 144 P C -2.232 175.046 177.300 -0.037 0.000 1.242 144 P CA -1.362 61.721 63.100 -0.029 0.000 0.768 144 P CB -0.218 31.469 31.700 -0.022 0.000 0.820 145 P HA 0.165 4.544 4.420 -0.068 0.000 0.271 145 P C -1.942 175.331 177.300 -0.046 0.000 1.216 145 P CA -1.678 61.389 63.100 -0.055 0.000 0.776 145 P CB -0.534 31.131 31.700 -0.058 0.000 0.881 146 P HA 0.021 4.422 4.420 -0.032 0.000 0.271 146 P C -1.456 175.837 177.300 -0.012 0.000 1.226 146 P CA -0.062 63.016 63.100 -0.037 0.000 0.765 146 P CB 0.722 32.395 31.700 -0.045 0.000 0.835 147 N N 2.377 121.076 118.700 -0.002 0.000 2.367 147 N HA 0.233 5.002 4.740 0.049 0.000 0.278 147 N C -1.858 173.657 175.510 0.009 0.000 1.117 147 N CA -1.091 51.970 53.050 0.019 0.000 0.867 147 N CB 3.066 41.562 38.487 0.014 0.000 1.649 147 N HN -0.141 8.232 8.380 -0.012 0.000 0.479 148 P HA 0.032 4.613 4.420 -0.000 -0.161 0.239 148 P C -0.442 176.866 177.300 0.014 0.000 1.184 148 P CA 0.011 63.116 63.100 0.009 0.000 0.760 148 P CB 0.412 32.118 31.700 0.011 0.000 0.884 149 G N 0.475 109.283 108.800 0.014 0.000 2.317 149 G HA2 -0.250 3.721 3.960 0.019 0.000 0.286 149 G HA3 -0.250 3.717 3.960 0.012 0.000 0.286 149 G C -0.846 174.061 174.900 0.011 0.000 0.839 149 G CA 0.710 45.819 45.100 0.015 0.000 1.389 149 G HN -0.310 7.871 8.290 0.014 0.117 0.344 150 D N 3.794 124.202 120.400 0.015 0.000 2.861 150 D HA 0.002 4.642 4.640 -0.001 0.000 0.216 150 D C -1.354 174.951 176.300 0.008 0.000 1.323 150 D CA -0.200 53.804 54.000 0.007 0.000 0.917 150 D CB 1.900 42.704 40.800 0.008 0.000 1.582 150 D HN -0.351 8.031 8.370 0.021 0.000 0.576 151 Q N 3.609 123.406 119.800 -0.005 0.000 2.281 151 Q HA 0.329 4.670 4.340 0.001 0.000 0.263 151 Q C -0.927 175.035 176.000 -0.063 0.000 0.989 151 Q CA -0.453 55.348 55.803 -0.003 0.000 0.852 151 Q CB 2.364 31.124 28.738 0.037 0.000 1.337 151 Q HN 0.116 8.377 8.270 -0.016 0.000 0.418 152 I N 3.185 123.697 120.570 -0.096 0.000 2.411 152 I HA 0.142 4.054 4.170 -0.429 0.000 0.284 152 I C -0.541 175.463 176.117 -0.189 0.000 1.012 152 I CA -0.215 60.934 61.300 -0.251 0.000 1.119 152 I CB 0.195 38.069 38.000 -0.210 0.000 1.261 152 I HN 0.118 8.299 8.210 -0.049 0.000 0.448 153 F N 5.899 125.854 119.950 0.008 0.000 2.471 153 F HA 0.226 4.757 4.527 0.007 0.000 0.353 153 F C -0.251 175.552 175.800 0.005 0.000 1.113 153 F CA -0.135 57.869 58.000 0.007 0.000 1.262 153 F CB 0.299 39.303 39.000 0.006 0.000 1.146 153 F HN 0.042 7.792 8.300 -0.916 0.000 0.578 154 S N 0.879 116.723 115.700 0.241 0.000 2.643 154 S HA 0.186 4.786 4.470 0.216 0.000 0.266 154 S C -1.104 173.558 174.600 0.103 0.000 1.130 154 S CA -0.786 57.508 58.200 0.156 0.000 0.817 154 S CB 1.405 64.641 63.200 0.060 0.000 1.107 154 S HN 0.124 8.564 8.310 0.217 0.000 0.471 155 G N 1.048 109.891 108.800 0.073 0.000 2.491 155 G HA2 0.040 4.022 3.960 0.038 0.000 0.508 155 G HA3 0.040 4.029 3.960 0.048 0.000 0.508 155 G C -2.837 172.088 174.900 0.041 0.000 1.143 155 G CA -0.839 44.290 45.100 0.049 0.000 1.277 155 G HN 0.448 8.781 8.290 0.072 0.000 0.599 156 P HA 0.556 4.993 4.420 0.029 0.000 0.272 156 P C -0.922 176.390 177.300 0.019 0.000 1.223 156 P CA -0.083 63.033 63.100 0.027 0.000 0.784 156 P CB 2.053 33.767 31.700 0.023 0.000 0.923 157 S N -0.521 115.189 115.700 0.015 0.000 2.541 157 S HA 0.160 4.637 4.470 0.011 0.000 0.271 157 S C -1.186 173.419 174.600 0.009 0.000 1.133 157 S CA -0.380 57.827 58.200 0.011 0.000 0.876 157 S CB 1.193 64.399 63.200 0.010 0.000 1.105 157 S HN -0.113 8.206 8.310 0.016 0.000 0.470 158 S N 3.584 119.288 115.700 0.007 0.000 2.561 158 S HA 0.376 4.849 4.470 0.006 0.000 0.303 158 S C -0.987 173.615 174.600 0.005 0.000 1.110 158 S CA 0.056 58.259 58.200 0.006 0.000 1.034 158 S CB 0.847 64.051 63.200 0.006 0.000 1.010 158 S HN 0.266 8.581 8.310 0.008 0.000 0.482 159 G N 0.000 108.802 108.800 0.004 0.000 5.446 159 G HA2 0.000 nan 3.960 nan 0.000 0.244 159 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 159 G CA 0.000 45.102 45.100 0.003 0.000 0.502 159 G HN 0.000 8.292 8.290 0.003 0.000 0.925