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 2jwy_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVQQSEVRQM KHSVSTLNQE MTQLNQETVK ITQQNRLNAK SSSGVYLLPG DATA SEQUENCE AKTPARLESQ IGTLRMSLVN ITPDADGTTL TLRIQGESND PLPAFSGTVE DATA SEQUENCE YGQIQGTIDN FQEINVQNQL INAPASVLAP SDVDIPLQLK GISVDQLGFV DATA SEQUENCE RIHDIQPVMQ LEHHHHHH 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 M HA 0.000 4.478 4.480 -0.004 0.000 0.227 1 M C 0.000 176.298 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 2 V N -2.396 117.515 119.914 -0.004 0.000 3.573 2 V HA 0.059 4.177 4.120 -0.003 0.000 0.270 2 V C -0.176 175.917 176.094 -0.003 0.000 1.221 2 V CA 0.573 62.871 62.300 -0.004 0.000 1.163 2 V CB 0.228 32.048 31.823 -0.004 0.000 0.847 2 V HN -0.275 7.912 8.190 -0.005 0.000 0.468 3 Q N 2.069 121.867 119.800 -0.003 0.000 2.780 3 Q HA -0.082 4.256 4.340 -0.003 0.000 0.234 3 Q C -0.934 175.064 176.000 -0.002 0.000 1.355 3 Q CA 0.009 55.811 55.803 -0.003 0.000 0.919 3 Q CB -2.307 26.429 28.738 -0.003 0.000 1.645 3 Q HN 0.193 8.386 8.270 -0.004 0.075 0.568 4 Q N 1.779 121.578 119.800 -0.002 0.000 2.226 4 Q HA 0.293 4.632 4.340 -0.001 0.000 0.256 4 Q C 0.448 176.448 176.000 -0.001 0.000 0.962 4 Q CA -1.081 54.721 55.803 -0.001 0.000 0.887 4 Q CB 1.473 30.210 28.738 -0.001 0.000 1.282 4 Q HN -0.339 7.898 8.270 -0.002 0.032 0.449 5 S N 3.401 119.101 115.700 -0.001 0.000 4.175 5 S HA -0.066 4.404 4.470 0.000 0.000 0.193 5 S C -1.060 173.540 174.600 0.000 0.000 1.373 5 S CA 0.184 58.384 58.200 0.000 0.000 0.908 5 S CB -0.703 62.497 63.200 0.000 0.000 1.547 5 S HN 0.304 8.613 8.310 -0.001 0.000 0.440 6 E N 4.259 124.460 120.200 0.000 0.000 2.130 6 E HA 0.052 4.403 4.350 0.001 0.000 0.284 6 E C -0.975 175.626 176.600 0.001 0.000 1.018 6 E CA -0.057 56.343 56.400 0.001 0.000 0.817 6 E CB 0.531 30.231 29.700 0.000 0.000 1.078 6 E HN -0.226 8.086 8.360 0.000 0.048 0.396 7 V N 4.602 124.517 119.914 0.002 0.000 2.612 7 V HA 0.186 4.308 4.120 0.003 0.000 0.301 7 V C -0.051 176.045 176.094 0.004 0.000 1.046 7 V CA -0.515 61.786 62.300 0.003 0.000 0.946 7 V CB 1.317 33.142 31.823 0.003 0.000 1.003 7 V HN 0.376 8.567 8.190 0.002 0.000 0.459 8 R N 5.801 126.304 120.500 0.004 0.000 2.586 8 R HA 0.165 4.507 4.340 0.005 0.000 0.306 8 R C -1.091 175.214 176.300 0.007 0.000 1.079 8 R CA -0.637 55.466 56.100 0.005 0.000 1.083 8 R CB 0.131 30.434 30.300 0.005 0.000 1.306 8 R HN 0.290 8.563 8.270 0.004 0.000 0.567 9 Q N 1.415 121.220 119.800 0.008 0.000 2.275 9 Q HA -0.192 4.155 4.340 0.010 0.000 0.293 9 Q C -0.297 175.711 176.000 0.014 0.000 1.129 9 Q CA 0.289 56.098 55.803 0.010 0.000 0.971 9 Q CB 0.293 29.037 28.738 0.010 0.000 1.098 9 Q HN -0.395 7.786 8.270 0.006 0.093 0.386 10 M N 7.905 127.515 119.600 0.017 0.000 2.760 10 M HA -0.121 4.371 4.480 0.021 0.000 0.314 10 M C -0.986 175.336 176.300 0.037 0.000 1.582 10 M CA 0.298 55.613 55.300 0.025 0.000 1.484 10 M CB -0.269 32.346 32.600 0.026 0.000 1.621 10 M HN 0.245 8.544 8.290 0.016 0.000 0.470 11 K N 4.842 125.263 120.400 0.035 0.000 2.205 11 K HA 0.116 4.472 4.320 0.059 0.000 0.279 11 K C -0.151 176.493 176.600 0.074 0.000 1.027 11 K CA -1.055 55.262 56.287 0.050 0.000 0.932 11 K CB 0.656 33.173 32.500 0.028 0.000 1.032 11 K HN -0.211 8.053 8.250 0.023 0.000 0.466 12 H N 5.365 124.435 119.070 0.000 0.000 3.356 12 H HA 0.009 4.565 4.556 0.000 0.000 0.260 12 H C -0.996 174.332 175.328 -0.000 0.000 1.570 12 H CA 0.510 56.558 56.048 -0.000 0.000 1.547 12 H CB -0.945 28.817 29.762 0.000 0.000 1.774 12 H HN 0.316 8.703 8.280 0.178 0.000 0.542 13 S N 4.490 120.072 115.700 -0.195 0.000 2.614 13 S HA 0.095 4.407 4.470 -0.264 0.000 0.275 13 S C -1.037 173.470 174.600 -0.155 0.000 1.161 13 S CA -0.439 57.648 58.200 -0.188 0.000 0.969 13 S CB 2.008 65.160 63.200 -0.081 0.000 1.059 13 S HN -0.015 8.196 8.310 -0.112 0.031 0.482 14 V N 5.015 124.831 119.914 -0.163 0.000 2.585 14 V HA 0.071 4.131 4.120 -0.100 0.000 0.296 14 V C -0.652 175.405 176.094 -0.063 0.000 1.035 14 V CA 0.590 62.827 62.300 -0.104 0.000 1.084 14 V CB 0.667 32.436 31.823 -0.091 0.000 0.953 14 V HN 0.071 8.148 8.190 -0.189 0.000 0.483 15 S N 6.163 121.836 115.700 -0.045 0.000 2.733 15 S HA 0.242 4.694 4.470 -0.029 0.000 0.294 15 S C -0.625 173.962 174.600 -0.022 0.000 1.149 15 S CA -0.793 57.389 58.200 -0.030 0.000 1.034 15 S CB 0.837 64.023 63.200 -0.025 0.000 1.015 15 S HN -0.030 8.253 8.310 -0.044 0.000 0.486 16 T N 4.748 119.291 114.554 -0.019 0.000 2.723 16 T HA 0.071 4.413 4.350 -0.014 0.000 0.297 16 T C 0.514 175.208 174.700 -0.011 0.000 0.925 16 T CA -0.273 61.819 62.100 -0.014 0.000 1.030 16 T CB 0.438 69.299 68.868 -0.013 0.000 0.905 16 T HN -0.021 8.207 8.240 -0.020 0.000 0.502 17 L N 5.646 126.863 121.223 -0.009 0.000 2.479 17 L HA 0.085 4.421 4.340 -0.007 0.000 0.249 17 L C 0.299 177.165 176.870 -0.006 0.000 1.178 17 L CA -0.336 54.500 54.840 -0.007 0.000 0.811 17 L CB 0.356 42.411 42.059 -0.006 0.000 1.187 17 L HN 0.160 8.384 8.230 -0.009 0.000 0.480 18 N N -0.200 118.496 118.700 -0.005 0.000 2.482 18 N HA -0.028 4.709 4.740 -0.005 0.000 0.260 18 N C -0.339 175.169 175.510 -0.004 0.000 1.236 18 N CA -0.198 52.849 53.050 -0.005 0.000 0.938 18 N CB 0.975 39.459 38.487 -0.004 0.000 1.128 18 N HN -0.114 8.263 8.380 -0.005 0.000 0.448 19 Q N 1.105 120.903 119.800 -0.004 0.000 2.364 19 Q HA -0.203 4.135 4.340 -0.004 0.000 0.263 19 Q C -0.278 175.720 176.000 -0.004 0.000 1.276 19 Q CA 0.538 56.339 55.803 -0.004 0.000 0.923 19 Q CB -1.037 27.699 28.738 -0.003 0.000 1.477 19 Q HN 0.349 8.617 8.270 -0.004 0.000 0.484 20 E N 5.312 125.510 120.200 -0.003 0.000 2.414 20 E HA -0.178 4.170 4.350 -0.004 0.000 0.263 20 E C 0.431 177.029 176.600 -0.003 0.000 1.000 20 E CA 0.024 56.422 56.400 -0.003 0.000 0.914 20 E CB 0.810 30.509 29.700 -0.003 0.000 0.948 20 E HN 0.019 8.377 8.360 -0.003 0.000 0.444 21 M N 3.979 123.576 119.600 -0.004 0.000 2.036 21 M HA 0.019 4.497 4.480 -0.003 0.000 0.276 21 M C 0.401 176.699 176.300 -0.004 0.000 1.262 21 M CA 0.028 55.325 55.300 -0.004 0.000 1.097 21 M CB 0.434 33.031 32.600 -0.004 0.000 1.386 21 M HN 0.097 8.385 8.290 -0.004 0.000 0.482 22 T N -1.182 113.370 114.554 -0.004 0.000 2.766 22 T HA 0.052 4.400 4.350 -0.003 0.000 0.295 22 T C -0.233 174.464 174.700 -0.004 0.000 1.024 22 T CA -0.544 61.554 62.100 -0.003 0.000 1.018 22 T CB 0.719 69.585 68.868 -0.003 0.000 1.002 22 T HN -0.156 8.082 8.240 -0.004 0.000 0.532 23 Q N 0.001 119.799 119.800 -0.004 0.000 2.414 23 Q HA -0.017 4.320 4.340 -0.005 0.000 0.206 23 Q C -1.083 174.915 176.000 -0.005 0.000 1.058 23 Q CA -0.087 55.713 55.803 -0.004 0.000 1.025 23 Q CB 0.389 29.126 28.738 -0.003 0.000 1.196 23 Q HN 0.144 8.412 8.270 -0.003 0.000 0.586 24 L N -1.410 119.809 121.223 -0.005 0.000 2.465 24 L HA 0.195 4.532 4.340 -0.005 0.000 0.257 24 L C -1.350 175.517 176.870 -0.005 0.000 0.988 24 L CA -0.431 54.406 54.840 -0.006 0.000 0.827 24 L CB 3.294 45.348 42.059 -0.008 0.000 1.397 24 L HN -0.075 8.152 8.230 -0.005 0.000 0.410 25 N N 2.858 121.555 118.700 -0.005 0.000 2.357 25 N HA -0.130 4.608 4.740 -0.003 0.000 0.257 25 N C 1.199 176.706 175.510 -0.005 0.000 1.250 25 N CA 0.489 53.536 53.050 -0.004 0.000 0.862 25 N CB 0.802 39.287 38.487 -0.003 0.000 1.066 25 N HN 0.076 8.453 8.380 -0.004 0.000 0.468 26 Q N 5.828 125.626 119.800 -0.004 0.000 2.077 26 Q HA -0.398 3.938 4.340 -0.006 0.000 0.206 26 Q C 2.074 178.071 176.000 -0.005 0.000 0.989 26 Q CA 3.493 59.293 55.803 -0.004 0.000 0.853 26 Q CB -0.183 28.554 28.738 -0.002 0.000 0.907 26 Q HN 0.588 8.856 8.270 -0.003 0.000 0.418 27 E N -1.254 118.945 120.200 -0.003 0.000 2.058 27 E HA -0.293 4.057 4.350 -0.001 0.000 0.194 27 E C 2.439 179.036 176.600 -0.005 0.000 0.997 27 E CA 3.316 59.715 56.400 -0.002 0.000 0.801 27 E CB -1.019 28.681 29.700 0.000 0.000 0.746 27 E HN -0.291 8.288 8.360 -0.002 -0.220 0.450 28 T N 1.405 115.956 114.554 -0.005 0.000 2.833 28 T HA -0.301 4.045 4.350 -0.006 0.000 0.269 28 T C 2.051 176.743 174.700 -0.013 0.000 1.054 28 T CA 3.779 65.875 62.100 -0.007 0.000 1.135 28 T CB -0.418 68.447 68.868 -0.006 0.000 0.869 28 T HN -0.282 7.955 8.240 -0.004 0.000 0.466 29 V N 2.600 122.505 119.914 -0.014 0.000 2.295 29 V HA -0.499 3.608 4.120 -0.022 0.000 0.246 29 V C 1.576 177.653 176.094 -0.028 0.000 1.049 29 V CA 4.962 67.250 62.300 -0.020 0.000 1.024 29 V CB -0.588 31.224 31.823 -0.018 0.000 0.648 29 V HN 0.077 8.161 8.190 -0.011 0.100 0.447 30 K N -0.258 120.129 120.400 -0.022 0.000 2.097 30 K HA -0.280 4.018 4.320 -0.038 0.000 0.206 30 K C 2.778 179.362 176.600 -0.026 0.000 1.049 30 K CA 2.806 59.078 56.287 -0.025 0.000 0.933 30 K CB -0.648 31.846 32.500 -0.010 0.000 0.717 30 K HN -0.535 7.706 8.250 -0.015 0.000 0.442 31 I N 0.496 121.056 120.570 -0.017 0.000 2.179 31 I HA -0.434 3.732 4.170 -0.007 0.000 0.242 31 I C 1.866 177.968 176.117 -0.025 0.000 1.088 31 I CA 4.150 65.442 61.300 -0.013 0.000 1.357 31 I CB -0.242 37.754 38.000 -0.006 0.000 1.051 31 I HN 0.355 8.488 8.210 -0.013 0.069 0.409 32 T N 1.144 115.681 114.554 -0.029 0.000 2.788 32 T HA -0.467 3.865 4.350 -0.030 0.000 0.268 32 T C 2.478 177.141 174.700 -0.061 0.000 1.044 32 T CA 4.662 66.740 62.100 -0.037 0.000 1.139 32 T CB -0.445 68.404 68.868 -0.032 0.000 0.867 32 T HN 0.072 8.191 8.240 -0.025 0.106 0.454 33 Q N 1.787 121.541 119.800 -0.077 0.000 2.079 33 Q HA -0.325 3.930 4.340 -0.142 0.000 0.200 33 Q C 1.682 177.587 176.000 -0.159 0.000 0.974 33 Q CA 3.260 58.986 55.803 -0.129 0.000 0.840 33 Q CB -0.266 28.394 28.738 -0.130 0.000 0.898 33 Q HN 0.058 8.195 8.270 -0.061 0.096 0.430 34 Q N 0.148 119.888 119.800 -0.100 0.000 2.002 34 Q HA -0.371 3.909 4.340 -0.100 0.000 0.204 34 Q C 2.425 178.393 176.000 -0.054 0.000 0.988 34 Q CA 3.316 59.079 55.803 -0.068 0.000 0.843 34 Q CB -0.424 28.311 28.738 -0.005 0.000 0.908 34 Q HN 0.216 8.261 8.270 -0.070 0.183 0.420 35 N N -0.731 117.948 118.700 -0.036 0.000 2.061 35 N HA -0.352 4.389 4.740 0.003 0.000 0.193 35 N C 2.344 177.833 175.510 -0.036 0.000 1.030 35 N CA 3.392 56.430 53.050 -0.020 0.000 0.856 35 N CB -0.525 37.952 38.487 -0.016 0.000 1.023 35 N HN 0.069 8.429 8.380 -0.034 0.000 0.424 36 R N -0.105 120.353 120.500 -0.071 0.000 2.073 36 R HA -0.275 4.037 4.340 -0.046 0.000 0.234 36 R C 2.640 178.871 176.300 -0.116 0.000 1.134 36 R CA 3.292 59.343 56.100 -0.082 0.000 0.952 36 R CB -0.005 30.235 30.300 -0.100 0.000 0.850 36 R HN -0.581 7.642 8.270 -0.079 0.000 0.433 37 L N -1.714 119.365 121.223 -0.239 0.000 2.141 37 L HA -0.381 3.741 4.340 -0.363 0.000 0.209 37 L C 1.463 178.295 176.870 -0.063 0.000 1.094 37 L CA 2.814 57.416 54.840 -0.397 0.000 0.763 37 L CB -0.588 40.908 42.059 -0.939 0.000 0.908 37 L HN 0.088 8.163 8.230 -0.257 0.000 0.437 38 N N -0.625 118.096 118.700 0.036 0.000 2.069 38 N HA -0.397 4.530 4.740 0.311 0.000 0.191 38 N C 2.596 178.179 175.510 0.122 0.000 1.031 38 N CA 3.641 56.788 53.050 0.161 0.000 0.852 38 N CB 0.090 38.632 38.487 0.093 0.000 1.018 38 N HN 0.245 8.402 8.380 -0.041 0.199 0.423 39 A N -1.044 121.814 122.820 0.063 0.000 1.969 39 A HA -0.161 4.190 4.320 0.052 0.000 0.218 39 A C 0.845 178.471 177.584 0.071 0.000 1.169 39 A CA 2.265 54.334 52.037 0.053 0.000 0.635 39 A CB -0.215 18.802 19.000 0.027 0.000 0.810 39 A HN -0.516 7.654 8.150 0.033 0.000 0.445 40 K N -3.373 117.079 120.400 0.087 0.000 2.432 40 K HA -0.094 4.283 4.320 0.095 0.000 0.196 40 K C 0.178 176.890 176.600 0.186 0.000 1.038 40 K CA 0.695 57.058 56.287 0.127 0.000 0.986 40 K CB 0.113 32.707 32.500 0.157 0.000 0.782 40 K HN -0.637 7.536 8.250 0.060 0.112 0.485 41 S N -1.444 114.389 115.700 0.222 0.000 2.513 41 S HA -0.050 4.554 4.470 0.224 0.000 0.276 41 S C 0.116 174.762 174.600 0.077 0.000 1.254 41 S CA 0.142 58.461 58.200 0.198 0.000 1.053 41 S CB 0.502 63.818 63.200 0.194 0.000 0.958 41 S HN -0.569 7.686 8.310 0.209 0.180 0.491 42 S N 5.270 120.989 115.700 0.032 0.000 2.497 42 S HA 0.068 4.549 4.470 0.018 0.000 0.218 42 S C 0.763 175.351 174.600 -0.019 0.000 1.023 42 S CA 0.303 58.508 58.200 0.007 0.000 0.913 42 S CB 0.554 63.755 63.200 0.002 0.000 0.800 42 S HN 0.358 8.686 8.310 0.030 0.000 0.505 43 S N 3.419 119.079 115.700 -0.067 0.000 2.543 43 S HA 0.053 4.494 4.470 -0.049 0.000 0.299 43 S C 0.048 174.593 174.600 -0.092 0.000 1.125 43 S CA -1.210 56.921 58.200 -0.116 0.000 1.098 43 S CB -0.437 62.591 63.200 -0.286 0.000 1.063 43 S HN -0.505 7.760 8.310 -0.075 0.000 0.493 44 G N 5.971 114.782 108.800 0.018 0.000 2.645 44 G HA2 -0.340 3.658 3.960 0.063 0.000 0.246 44 G HA3 -0.340 3.894 3.960 0.124 -0.199 0.246 44 G C -1.754 173.144 174.900 -0.003 0.000 1.322 44 G CA -0.198 44.934 45.100 0.053 0.000 0.898 44 G HN -0.379 7.929 8.290 0.029 0.000 0.573 45 V N -4.749 115.171 119.914 0.010 0.000 2.628 45 V HA 0.499 4.647 4.120 0.047 0.000 0.306 45 V C -1.379 174.724 176.094 0.015 0.000 1.045 45 V CA -2.579 59.739 62.300 0.030 0.000 0.905 45 V CB 2.718 34.577 31.823 0.060 0.000 0.997 45 V HN 0.051 8.264 8.190 0.039 0.000 0.436 46 Y N 2.436 122.778 120.300 0.070 0.000 2.486 46 Y HA -0.090 4.552 4.550 0.154 0.000 0.348 46 Y C -0.703 175.248 175.900 0.086 0.000 1.000 46 Y CA 1.195 59.349 58.100 0.090 0.000 1.253 46 Y CB -0.478 37.995 38.460 0.022 0.000 1.140 46 Y HN 0.255 8.688 8.280 0.256 0.000 0.526 47 L N 6.666 128.038 121.223 0.248 0.000 2.314 47 L HA 0.187 4.614 4.340 0.144 0.000 0.275 47 L C -0.971 176.013 176.870 0.190 0.000 1.068 47 L CA -1.322 53.621 54.840 0.173 0.000 0.894 47 L CB 0.073 42.201 42.059 0.114 0.000 1.275 47 L HN 0.564 8.837 8.230 0.238 0.100 0.432 48 L N 5.582 126.905 121.223 0.167 0.000 2.418 48 L HA 0.197 4.658 4.340 0.202 0.000 0.274 48 L C -0.548 176.374 176.870 0.087 0.000 1.135 48 L CA -2.109 52.815 54.840 0.141 0.000 0.870 48 L CB -0.651 41.457 42.059 0.083 0.000 1.154 48 L HN 0.256 8.573 8.230 0.145 0.000 0.462 49 P HA -0.161 4.279 4.420 0.034 0.000 0.221 49 P C 1.183 178.501 177.300 0.031 0.000 1.145 49 P CA 2.455 65.580 63.100 0.042 0.000 0.795 49 P CB -0.058 31.660 31.700 0.030 0.000 0.775 50 G N -4.295 104.526 108.800 0.035 0.000 2.551 50 G HA2 -0.063 3.908 3.960 0.018 0.000 0.216 50 G HA3 -0.063 3.910 3.960 0.021 0.000 0.216 50 G C -0.166 174.745 174.900 0.017 0.000 1.137 50 G CA 0.376 45.489 45.100 0.022 0.000 0.798 50 G HN 0.379 8.660 8.290 0.048 0.038 0.536 51 A N -0.374 122.460 122.820 0.023 0.000 1.924 51 A HA 0.158 4.483 4.320 0.010 0.000 0.211 51 A C -0.342 177.254 177.584 0.020 0.000 1.198 51 A CA -0.011 52.036 52.037 0.017 0.000 0.657 51 A CB 0.960 19.971 19.000 0.018 0.000 0.852 51 A HN -0.469 7.537 8.150 0.033 0.164 0.454 52 K N -6.596 113.821 120.400 0.028 0.000 3.495 52 K HA -0.432 3.904 4.320 0.028 0.000 0.315 52 K C -0.294 176.320 176.600 0.024 0.000 1.301 52 K CA 1.503 57.805 56.287 0.024 0.000 0.985 52 K CB -2.194 30.315 32.500 0.016 0.000 1.244 52 K HN 0.169 8.440 8.250 0.036 0.000 0.433 53 T N -3.243 111.326 114.554 0.026 0.000 2.898 53 T HA 0.155 4.516 4.350 0.019 0.000 0.301 53 T C -1.371 173.347 174.700 0.030 0.000 1.049 53 T CA -2.127 59.987 62.100 0.024 0.000 1.095 53 T CB 0.410 69.290 68.868 0.021 0.000 0.976 53 T HN -0.286 7.864 8.240 0.028 0.107 0.539 54 P HA 0.231 4.919 4.420 0.031 -0.249 0.276 54 P C -1.562 175.757 177.300 0.031 0.000 1.230 54 P CA -0.761 62.356 63.100 0.028 0.000 0.776 54 P CB 0.541 32.254 31.700 0.021 0.000 0.888 55 A N 2.870 125.712 122.820 0.037 0.000 2.365 55 A HA 0.412 4.754 4.320 0.036 0.000 0.318 55 A C -1.736 175.866 177.584 0.030 0.000 1.091 55 A CA -1.648 50.413 52.037 0.040 0.000 0.763 55 A CB 3.579 22.614 19.000 0.059 0.000 1.248 55 A HN 0.792 8.965 8.150 0.039 0.000 0.442 56 R N 3.494 124.008 120.500 0.023 0.000 2.254 56 R HA 0.397 4.891 4.340 0.007 -0.150 0.318 56 R C -1.102 175.204 176.300 0.011 0.000 1.031 56 R CA -0.152 55.955 56.100 0.012 0.000 0.905 56 R CB 1.027 31.332 30.300 0.008 0.000 1.050 56 R HN 0.279 8.565 8.270 0.026 0.000 0.456 57 L N 6.953 128.175 121.223 -0.001 0.000 2.409 57 L HA 0.361 4.704 4.340 0.005 0.000 0.272 57 L C -2.417 174.437 176.870 -0.026 0.000 0.980 57 L CA -0.770 54.067 54.840 -0.005 0.000 0.826 57 L CB 4.088 46.148 42.059 0.002 0.000 1.268 57 L HN 0.949 9.173 8.230 -0.009 0.000 0.407 58 E N 7.072 127.260 120.200 -0.021 0.000 1.963 58 E HA 0.097 4.422 4.350 -0.043 0.000 0.274 58 E C -0.819 175.757 176.600 -0.040 0.000 1.061 58 E CA -0.544 55.837 56.400 -0.032 0.000 0.847 58 E CB -0.146 29.542 29.700 -0.020 0.000 1.083 58 E HN 0.403 8.758 8.360 -0.009 0.000 0.402 59 S N 5.646 121.304 115.700 -0.070 0.000 2.694 59 S HA 0.129 4.568 4.470 -0.051 0.000 0.278 59 S C 0.362 174.919 174.600 -0.073 0.000 1.152 59 S CA -0.847 57.305 58.200 -0.080 0.000 1.010 59 S CB 2.805 65.918 63.200 -0.146 0.000 1.104 59 S HN 0.146 8.404 8.310 -0.087 0.000 0.547 60 Q N -0.865 118.895 119.800 -0.066 0.000 2.167 60 Q HA -0.149 4.166 4.340 -0.042 0.000 0.202 60 Q C 1.700 177.662 176.000 -0.063 0.000 0.970 60 Q CA 2.222 57.994 55.803 -0.051 0.000 0.855 60 Q CB 0.242 28.960 28.738 -0.033 0.000 0.911 60 Q HN 0.273 8.505 8.270 -0.064 0.000 0.438 61 I N -7.443 113.067 120.570 -0.101 0.000 2.584 61 I HA 0.053 4.185 4.170 -0.064 0.000 0.255 61 I C 0.229 176.285 176.117 -0.100 0.000 1.145 61 I CA 0.402 61.640 61.300 -0.103 0.000 1.462 61 I CB 1.003 38.909 38.000 -0.156 0.000 1.102 61 I HN -0.757 7.352 8.210 -0.134 0.021 0.433 62 G N -1.523 107.206 108.800 -0.119 0.000 2.324 62 G HA2 -0.018 3.903 3.960 -0.065 0.000 0.293 62 G HA3 -0.018 3.889 3.960 -0.088 0.000 0.293 62 G C -2.917 171.923 174.900 -0.100 0.000 1.297 62 G CA -0.326 44.719 45.100 -0.092 0.000 0.853 62 G HN -0.782 7.424 8.290 -0.139 0.000 0.535 63 T N 3.143 117.654 114.554 -0.071 0.000 2.739 63 T HA 0.233 4.697 4.350 -0.061 -0.150 0.298 63 T C -0.486 174.174 174.700 -0.066 0.000 0.929 63 T CA 0.985 63.049 62.100 -0.059 0.000 1.014 63 T CB 0.020 68.867 68.868 -0.035 0.000 0.914 63 T HN 0.004 8.210 8.240 -0.056 0.000 0.509 64 L N 3.791 124.966 121.223 -0.079 0.000 2.271 64 L HA 0.812 5.204 4.340 -0.057 -0.086 0.265 64 L C -1.902 174.948 176.870 -0.033 0.000 1.013 64 L CA -2.479 52.318 54.840 -0.072 0.000 0.820 64 L CB 2.703 44.681 42.059 -0.135 0.000 1.352 64 L HN 0.644 8.824 8.230 -0.083 0.000 0.443 65 R N -0.434 120.059 120.500 -0.012 0.000 2.518 65 R HA 0.684 5.246 4.340 0.008 -0.217 0.296 65 R C -1.588 174.726 176.300 0.023 0.000 1.080 65 R CA -0.738 55.366 56.100 0.007 0.000 0.922 65 R CB 3.022 33.326 30.300 0.007 0.000 1.184 65 R HN 0.571 8.750 8.270 -0.011 0.085 0.445 66 M N 7.361 126.980 119.600 0.032 0.000 2.528 66 M HA 1.138 5.952 4.480 0.045 -0.307 0.318 66 M C -0.899 175.425 176.300 0.039 0.000 1.195 66 M CA -2.427 52.898 55.300 0.043 0.000 1.000 66 M CB 3.424 36.057 32.600 0.054 0.000 1.615 66 M HN 0.285 8.594 8.290 0.031 0.000 0.469 67 S N -2.316 113.405 115.700 0.036 0.000 2.565 67 S HA 0.385 4.877 4.470 0.037 0.000 0.269 67 S C -2.486 172.128 174.600 0.024 0.000 1.153 67 S CA -0.582 57.636 58.200 0.031 0.000 0.835 67 S CB 2.736 65.951 63.200 0.025 0.000 1.122 67 S HN 0.018 8.350 8.310 0.036 0.000 0.462 68 L N 1.983 123.219 121.223 0.022 0.000 2.298 68 L HA 0.522 5.000 4.340 0.004 -0.135 0.284 68 L C -0.514 176.360 176.870 0.006 0.000 1.013 68 L CA -0.828 54.018 54.840 0.011 0.000 0.824 68 L CB 0.937 43.004 42.059 0.014 0.000 1.221 68 L HN 0.234 8.480 8.230 0.026 0.000 0.418 69 V N -1.750 118.163 119.914 -0.001 0.000 3.160 69 V HA 0.502 4.621 4.120 -0.000 0.000 0.310 69 V C -1.186 174.903 176.094 -0.009 0.000 1.181 69 V CA -2.815 59.484 62.300 -0.002 0.000 1.047 69 V CB 4.125 35.948 31.823 0.000 0.000 1.068 69 V HN 0.007 8.195 8.190 -0.004 0.000 0.441 70 N N -2.203 116.492 118.700 -0.008 0.000 2.740 70 N HA -0.405 4.330 4.740 -0.009 0.000 0.248 70 N C -1.308 174.192 175.510 -0.017 0.000 1.062 70 N CA 0.951 53.994 53.050 -0.012 0.000 0.704 70 N CB -1.415 37.064 38.487 -0.013 0.000 0.968 70 N HN 0.425 8.802 8.380 -0.005 0.000 0.547 71 I N -1.203 119.357 120.570 -0.016 0.000 2.578 71 I HA -0.041 4.220 4.170 -0.030 -0.109 0.286 71 I C 0.433 176.539 176.117 -0.019 0.000 1.126 71 I CA 0.926 62.213 61.300 -0.021 0.000 1.380 71 I CB -0.544 37.446 38.000 -0.016 0.000 1.408 71 I HN -0.187 8.007 8.210 -0.011 0.010 0.532 72 T N 6.972 121.511 114.554 -0.024 0.000 2.903 72 T HA 0.562 4.903 4.350 -0.015 0.000 0.299 72 T C -2.744 171.942 174.700 -0.024 0.000 1.093 72 T CA -3.354 58.733 62.100 -0.020 0.000 1.002 72 T CB 1.253 70.111 68.868 -0.018 0.000 1.127 72 T HN 0.610 8.831 8.240 -0.032 0.000 0.488 73 P HA -0.005 4.404 4.420 -0.018 0.000 0.271 73 P C -1.309 175.980 177.300 -0.018 0.000 1.218 73 P CA -0.136 62.954 63.100 -0.016 0.000 0.780 73 P CB 0.579 32.273 31.700 -0.009 0.000 0.901 74 D N 2.315 122.704 120.400 -0.019 0.000 2.414 74 D HA 0.081 4.710 4.640 -0.019 0.000 0.241 74 D C 0.810 177.104 176.300 -0.011 0.000 1.008 74 D CA -2.338 51.650 54.000 -0.019 0.000 1.001 74 D CB 2.211 42.995 40.800 -0.028 0.000 1.277 74 D HN -0.087 8.185 8.370 -0.018 0.088 0.538 75 A N 1.272 124.086 122.820 -0.010 0.000 1.908 75 A HA -0.166 4.152 4.320 -0.004 0.000 0.218 75 A C 0.059 177.642 177.584 -0.001 0.000 1.181 75 A CA 2.397 54.431 52.037 -0.005 0.000 0.627 75 A CB -0.136 18.860 19.000 -0.006 0.000 0.818 75 A HN 0.495 8.638 8.150 -0.013 0.000 0.445 76 D N -4.635 115.765 120.400 0.000 0.000 2.615 76 D HA 0.104 4.750 4.640 0.009 0.000 0.259 76 D C 0.539 176.847 176.300 0.013 0.000 0.999 76 D CA 0.462 54.466 54.000 0.008 0.000 0.938 76 D CB 2.170 42.977 40.800 0.011 0.000 1.121 76 D HN -0.217 8.488 8.370 -0.004 -0.337 0.487 77 G N -3.166 105.638 108.800 0.006 0.000 3.088 77 G HA2 0.403 4.434 3.960 0.023 0.000 0.197 77 G HA3 0.403 4.452 3.960 0.016 -0.080 0.197 77 G C -1.719 173.170 174.900 -0.017 0.000 1.611 77 G CA 0.137 45.242 45.100 0.008 0.000 0.771 77 G HN -0.438 8.158 8.290 -0.004 -0.308 0.789 78 T N 3.271 117.794 114.554 -0.052 0.000 3.071 78 T HA 0.485 4.972 4.350 -0.043 -0.162 0.311 78 T C -1.787 172.858 174.700 -0.092 0.000 1.042 78 T CA -0.101 61.961 62.100 -0.064 0.000 1.028 78 T CB 2.760 71.590 68.868 -0.063 0.000 1.068 78 T HN 0.339 8.403 8.240 -0.074 0.131 0.451 79 T N 5.213 119.727 114.554 -0.067 0.000 2.744 79 T HA 0.484 4.954 4.350 -0.088 -0.173 0.291 79 T C -1.098 173.564 174.700 -0.062 0.000 0.957 79 T CA -1.779 60.280 62.100 -0.069 0.000 1.002 79 T CB 0.211 69.050 68.868 -0.049 0.000 0.919 79 T HN 0.764 8.974 8.240 -0.050 0.000 0.468 80 L N 1.667 122.847 121.223 -0.072 0.000 2.393 80 L HA 0.719 5.217 4.340 -0.042 -0.183 0.260 80 L C -1.063 175.778 176.870 -0.048 0.000 1.002 80 L CA -1.724 53.083 54.840 -0.055 0.000 0.818 80 L CB 3.077 45.103 42.059 -0.056 0.000 1.369 80 L HN 0.491 8.666 8.230 -0.092 0.000 0.412 81 T N 3.799 118.334 114.554 -0.032 0.000 2.727 81 T HA 0.072 4.404 4.350 -0.030 0.000 0.295 81 T C -1.331 173.359 174.700 -0.018 0.000 0.915 81 T CA 1.267 63.352 62.100 -0.025 0.000 1.066 81 T CB -0.249 68.609 68.868 -0.016 0.000 0.891 81 T HN 0.649 8.873 8.240 -0.027 0.000 0.516 82 L N 8.734 129.945 121.223 -0.019 0.000 2.268 82 L HA 0.411 4.907 4.340 0.001 -0.156 0.289 82 L C -1.831 175.046 176.870 0.012 0.000 1.064 82 L CA -1.548 53.289 54.840 -0.004 0.000 0.824 82 L CB 0.635 42.688 42.059 -0.011 0.000 1.202 82 L HN 0.660 8.873 8.230 -0.028 0.000 0.433 83 R N 7.134 127.647 120.500 0.022 0.000 2.255 83 R HA 0.368 4.873 4.340 0.030 -0.147 0.326 83 R C -1.075 175.256 176.300 0.053 0.000 0.986 83 R CA -1.215 54.904 56.100 0.032 0.000 0.847 83 R CB 1.448 31.761 30.300 0.023 0.000 1.111 83 R HN -0.005 8.277 8.270 0.020 0.000 0.452 84 I N 5.060 125.678 120.570 0.079 0.000 2.307 84 I HA 0.131 4.462 4.170 0.084 -0.111 0.287 84 I C -1.370 174.791 176.117 0.072 0.000 1.054 84 I CA -0.817 60.546 61.300 0.105 0.000 1.218 84 I CB -0.461 37.680 38.000 0.235 0.000 1.398 84 I HN 0.860 9.013 8.210 0.077 0.103 0.475 85 Q N 8.549 128.374 119.800 0.041 0.000 2.271 85 Q HA 0.401 4.759 4.340 0.031 0.000 0.258 85 Q C -0.482 175.523 176.000 0.008 0.000 0.936 85 Q CA -1.656 54.162 55.803 0.025 0.000 0.909 85 Q CB 3.662 32.412 28.738 0.019 0.000 1.253 85 Q HN 0.813 9.000 8.270 0.037 0.106 0.440 86 G N 4.648 113.451 108.800 0.005 0.000 2.358 86 G HA2 -0.071 3.872 3.960 -0.028 0.000 0.273 86 G HA3 -0.071 3.931 3.960 -0.009 -0.047 0.273 86 G C -1.192 173.703 174.900 -0.009 0.000 1.215 86 G CA -0.072 45.021 45.100 -0.011 0.000 0.910 86 G HN 0.539 8.837 8.290 0.013 0.000 0.467 87 E N 5.317 125.507 120.200 -0.016 0.000 2.208 87 E HA -0.181 4.165 4.350 -0.006 0.000 0.193 87 E C 0.347 176.941 176.600 -0.010 0.000 0.988 87 E CA 1.398 57.791 56.400 -0.011 0.000 0.828 87 E CB 0.670 30.362 29.700 -0.013 0.000 0.763 87 E HN -0.218 8.127 8.360 -0.026 0.000 0.478 88 S N -1.017 114.674 115.700 -0.015 0.000 2.671 88 S HA 0.092 4.557 4.470 -0.009 0.000 0.272 88 S C 0.450 175.046 174.600 -0.006 0.000 1.174 88 S CA -0.587 57.606 58.200 -0.011 0.000 1.004 88 S CB 1.049 64.240 63.200 -0.016 0.000 1.077 88 S HN -0.640 7.632 8.310 -0.021 0.025 0.553 89 N N -2.307 116.390 118.700 -0.004 0.000 2.230 89 N HA 0.176 4.917 4.740 0.001 0.000 0.202 89 N C -0.840 174.671 175.510 0.001 0.000 1.119 89 N CA -0.028 53.022 53.050 -0.000 0.000 0.851 89 N CB 0.132 38.620 38.487 0.001 0.000 0.990 89 N HN 0.227 8.605 8.380 -0.005 0.000 0.497 90 D N 1.252 121.652 120.400 -0.001 0.000 2.217 90 D HA 0.401 5.044 4.640 0.005 0.000 0.248 90 D C -1.849 174.453 176.300 0.003 0.000 1.008 90 D CA -1.578 52.423 54.000 0.002 0.000 0.914 90 D CB 1.212 42.012 40.800 -0.000 0.000 1.182 90 D HN -0.809 7.483 8.370 -0.005 0.075 0.451 91 P HA 0.043 4.585 4.420 0.021 -0.109 0.276 91 P C -1.201 176.110 177.300 0.019 0.000 1.230 91 P CA -0.589 62.522 63.100 0.019 0.000 0.776 91 P CB 0.747 32.461 31.700 0.023 0.000 0.888 92 L N 2.993 124.235 121.223 0.031 0.000 2.264 92 L HA 0.396 4.733 4.340 -0.005 0.000 0.289 92 L C -1.223 175.707 176.870 0.101 0.000 1.044 92 L CA -2.661 52.198 54.840 0.031 0.000 0.807 92 L CB 0.209 42.266 42.059 -0.005 0.000 1.192 92 L HN -0.240 8.016 8.230 0.043 0.000 0.425 93 P HA -0.025 4.446 4.420 0.085 0.000 0.274 93 P C -1.172 176.261 177.300 0.222 0.000 1.260 93 P CA -0.770 62.396 63.100 0.110 0.000 0.793 93 P CB 0.277 32.014 31.700 0.061 0.000 1.048 94 A N -1.093 121.809 122.820 0.137 0.000 2.546 94 A HA -0.105 4.457 4.320 0.054 -0.210 0.243 94 A C -0.994 176.697 177.584 0.179 0.000 1.063 94 A CA 0.689 52.784 52.037 0.096 0.000 0.757 94 A CB 0.250 19.255 19.000 0.008 0.000 0.991 94 A HN 0.193 8.391 8.150 0.081 0.000 0.503 95 F N -0.922 119.017 119.950 -0.020 0.000 2.631 95 F HA 0.806 5.411 4.527 -0.023 -0.093 0.308 95 F C -2.715 173.071 175.800 -0.025 0.000 1.097 95 F CA -2.494 55.492 58.000 -0.022 0.000 0.952 95 F CB 3.371 42.358 39.000 -0.021 0.000 1.307 95 F HN -0.197 7.895 8.300 -0.346 0.000 0.450 96 S N -1.228 114.514 115.700 0.069 0.000 2.568 96 S HA 0.762 5.318 4.470 -0.143 -0.172 0.302 96 S C -0.677 173.975 174.600 0.087 0.000 1.082 96 S CA -2.120 56.070 58.200 -0.016 0.000 1.009 96 S CB 3.010 66.192 63.200 -0.029 0.000 1.069 96 S HN 0.791 9.195 8.310 0.157 0.000 0.500 97 G N -0.747 108.072 108.800 0.031 0.000 2.659 97 G HA2 0.645 4.890 3.960 0.007 0.000 0.296 97 G HA3 0.645 4.646 3.960 0.068 0.000 0.296 97 G C -2.306 172.554 174.900 -0.067 0.000 1.369 97 G CA -0.670 44.439 45.100 0.016 0.000 0.937 97 G HN 0.122 8.294 8.290 -0.022 0.104 0.485 98 T N 5.768 120.210 114.554 -0.187 0.000 2.781 98 T HA 0.390 4.832 4.350 -0.111 -0.158 0.305 98 T C -1.216 173.329 174.700 -0.258 0.000 1.001 98 T CA 0.138 62.090 62.100 -0.248 0.000 0.950 98 T CB 0.801 69.446 68.868 -0.372 0.000 0.955 98 T HN 0.040 8.135 8.240 -0.243 0.000 0.471 99 V N 8.551 128.453 119.914 -0.021 0.000 2.350 99 V HA 0.448 4.784 4.120 0.116 -0.146 0.276 99 V C -1.869 174.369 176.094 0.239 0.000 1.028 99 V CA -2.612 59.752 62.300 0.108 0.000 0.860 99 V CB 1.803 33.678 31.823 0.088 0.000 0.990 99 V HN 0.686 8.880 8.190 0.007 0.000 0.453 100 E N 9.982 130.352 120.200 0.284 0.000 2.343 100 E HA 0.388 4.972 4.350 0.120 -0.162 0.269 100 E C -0.680 176.024 176.600 0.173 0.000 1.047 100 E CA -1.768 54.757 56.400 0.208 0.000 0.874 100 E CB 1.111 30.949 29.700 0.229 0.000 1.033 100 E HN 0.339 8.906 8.360 0.345 0.000 0.409 101 Y N -2.680 117.506 120.300 -0.190 0.000 2.436 101 Y HA 0.873 5.183 4.550 -0.739 -0.203 0.327 101 Y C -2.111 173.449 175.900 -0.567 0.000 1.138 101 Y CA -2.069 55.754 58.100 -0.461 0.000 1.042 101 Y CB 3.026 41.345 38.460 -0.236 0.000 1.302 101 Y HN 0.873 8.907 8.280 -0.410 0.000 0.439 102 G N 0.273 108.502 108.800 -0.952 0.000 2.604 102 G HA2 0.542 4.443 3.960 -0.259 0.000 0.242 102 G HA3 0.542 4.281 3.960 -0.367 0.000 0.242 102 G C -2.762 171.990 174.900 -0.247 0.000 1.208 102 G CA 0.529 45.327 45.100 -0.503 0.000 0.912 102 G HN 0.372 7.787 8.290 -1.457 0.000 0.502 103 Q N -0.805 119.085 119.800 0.149 0.000 2.387 103 Q HA 0.499 4.981 4.340 0.238 0.000 0.273 103 Q C -1.397 174.849 176.000 0.410 0.000 1.089 103 Q CA -1.504 54.455 55.803 0.261 0.000 0.824 103 Q CB 4.899 33.721 28.738 0.139 0.000 1.367 103 Q HN 0.542 8.929 8.270 0.196 0.000 0.443 104 I N 1.896 122.648 120.570 0.304 0.000 2.405 104 I HA 0.236 4.698 4.170 0.232 -0.153 0.280 104 I C 0.215 176.409 176.117 0.128 0.000 1.027 104 I CA -0.903 60.518 61.300 0.203 0.000 1.161 104 I CB -0.087 37.965 38.000 0.086 0.000 1.300 104 I HN 0.482 8.844 8.210 0.252 0.000 0.463 105 Q N 6.127 126.001 119.800 0.123 0.000 2.398 105 Q HA 0.034 4.417 4.340 0.073 0.000 0.204 105 Q C 0.046 176.091 176.000 0.075 0.000 0.932 105 Q CA 0.419 56.273 55.803 0.084 0.000 0.916 105 Q CB 0.447 29.228 28.738 0.072 0.000 1.024 105 Q HN 0.036 8.392 8.270 0.143 0.000 0.504 106 G N 1.091 109.955 108.800 0.105 0.000 2.574 106 G HA2 0.281 4.283 3.960 0.070 0.000 0.248 106 G HA3 0.281 4.462 3.960 0.138 -0.138 0.248 106 G C -1.422 173.532 174.900 0.090 0.000 1.422 106 G CA -1.242 43.921 45.100 0.104 0.000 1.051 106 G HN -0.459 7.874 8.290 0.141 0.041 0.560 107 T N -2.809 111.805 114.554 0.100 0.000 2.870 107 T HA 0.294 4.653 4.350 0.014 0.000 0.277 107 T C 0.396 175.144 174.700 0.079 0.000 1.000 107 T CA -2.733 59.399 62.100 0.054 0.000 0.982 107 T CB 1.840 70.730 68.868 0.036 0.000 1.249 107 T HN -0.228 7.990 8.240 0.116 0.092 0.589 108 I N -2.036 118.535 120.570 0.003 0.000 2.394 108 I HA -0.236 3.868 4.170 -0.110 0.000 0.251 108 I C 0.374 176.553 176.117 0.103 0.000 1.136 108 I CA 1.437 62.730 61.300 -0.012 0.000 1.425 108 I CB -0.897 37.066 38.000 -0.061 0.000 1.079 108 I HN 0.132 8.332 8.210 -0.017 0.000 0.425 109 D N -2.210 118.237 120.400 0.078 0.000 2.149 109 D HA -0.088 4.586 4.640 0.057 0.000 0.201 109 D C 0.154 176.502 176.300 0.080 0.000 0.972 109 D CA 1.932 55.971 54.000 0.066 0.000 0.835 109 D CB 0.727 41.547 40.800 0.033 0.000 0.966 109 D HN -0.483 7.899 8.370 0.051 0.019 0.476 110 N N -3.284 115.479 118.700 0.104 0.000 2.599 110 N HA 0.117 4.839 4.740 -0.030 0.000 0.283 110 N C -2.351 173.219 175.510 0.099 0.000 1.160 110 N CA -0.420 52.653 53.050 0.039 0.000 0.869 110 N CB 1.107 39.588 38.487 -0.010 0.000 1.448 110 N HN -0.527 7.842 8.380 0.117 0.081 0.535 111 F N -0.448 119.468 119.950 -0.057 0.000 2.540 111 F HA 0.402 4.901 4.527 -0.045 0.000 0.317 111 F C -1.408 174.359 175.800 -0.054 0.000 1.104 111 F CA -1.704 56.258 58.000 -0.063 0.000 0.913 111 F CB 1.784 40.721 39.000 -0.106 0.000 1.170 111 F HN -0.224 7.857 8.300 -0.366 0.000 0.450 112 Q N 2.564 122.386 119.800 0.036 0.000 2.325 112 Q HA 0.095 4.357 4.340 -0.130 0.000 0.262 112 Q C -0.758 175.302 176.000 0.100 0.000 0.968 112 Q CA -1.396 54.399 55.803 -0.013 0.000 0.877 112 Q CB 1.781 30.517 28.738 -0.002 0.000 1.253 112 Q HN 0.298 8.635 8.270 0.112 0.000 0.448 113 E N 5.127 125.380 120.200 0.088 0.000 2.081 113 E HA -0.064 4.604 4.350 0.287 -0.146 0.270 113 E C -0.166 176.563 176.600 0.215 0.000 1.180 113 E CA 0.130 56.652 56.400 0.204 0.000 0.926 113 E CB -0.558 29.238 29.700 0.159 0.000 1.035 113 E HN 0.333 8.693 8.360 -0.001 0.000 0.418 114 I N -1.186 119.522 120.570 0.230 0.000 2.707 114 I HA 0.420 4.653 4.170 0.104 0.000 0.309 114 I C -0.833 175.356 176.117 0.120 0.000 1.001 114 I CA -1.501 59.882 61.300 0.139 0.000 1.129 114 I CB 3.178 41.237 38.000 0.099 0.000 1.308 114 I HN 0.317 8.697 8.210 0.284 0.000 0.466 115 N N -2.586 116.146 118.700 0.053 0.000 2.725 115 N HA -0.347 4.388 4.740 -0.009 0.000 0.249 115 N C -1.472 174.002 175.510 -0.060 0.000 1.103 115 N CA 1.109 54.161 53.050 0.003 0.000 0.707 115 N CB -1.550 36.945 38.487 0.014 0.000 1.043 115 N HN 0.518 8.925 8.380 0.046 0.000 0.553 116 V N -1.086 118.803 119.914 -0.042 0.000 2.439 116 V HA 0.151 4.248 4.120 -0.290 -0.150 0.282 116 V C -0.314 175.652 176.094 -0.214 0.000 1.039 116 V CA -1.340 60.879 62.300 -0.136 0.000 0.913 116 V CB 1.421 33.304 31.823 0.100 0.000 0.983 116 V HN -0.351 7.830 8.190 0.019 0.020 0.460 117 Q N 7.606 127.124 119.800 -0.470 0.000 2.687 117 Q HA 0.326 4.539 4.340 -0.213 0.000 0.305 117 Q C -2.585 173.095 176.000 -0.533 0.000 1.006 117 Q CA -2.101 53.451 55.803 -0.418 0.000 0.763 117 Q CB 2.659 31.183 28.738 -0.357 0.000 1.506 117 Q HN 0.682 8.500 8.270 -0.752 0.000 0.459 118 N N -2.266 116.313 118.700 -0.201 0.000 2.577 118 N HA 0.945 5.967 4.740 0.112 -0.214 0.285 118 N C -0.984 174.640 175.510 0.190 0.000 1.309 118 N CA -1.531 51.545 53.050 0.043 0.000 0.798 118 N CB 3.171 41.705 38.487 0.078 0.000 1.463 118 N HN 0.120 8.421 8.380 -0.133 0.000 0.518 119 Q N -2.547 117.376 119.800 0.205 0.000 2.482 119 Q HA 0.359 4.762 4.340 0.104 0.000 0.286 119 Q C -2.454 173.574 176.000 0.047 0.000 1.007 119 Q CA -0.568 55.315 55.803 0.133 0.000 0.801 119 Q CB 4.322 33.149 28.738 0.148 0.000 1.455 119 Q HN 0.143 8.524 8.270 0.184 0.000 0.398 120 L N 3.281 124.512 121.223 0.012 0.000 2.255 120 L HA 0.511 5.030 4.340 -0.023 -0.193 0.289 120 L C 0.137 176.984 176.870 -0.038 0.000 1.046 120 L CA -0.758 54.071 54.840 -0.018 0.000 0.816 120 L CB 0.128 42.174 42.059 -0.022 0.000 1.197 120 L HN 0.350 8.590 8.230 0.016 0.000 0.427 121 I N 1.103 121.645 120.570 -0.047 0.000 2.287 121 I HA 0.285 4.408 4.170 -0.078 0.000 0.290 121 I C -1.650 174.384 176.117 -0.138 0.000 1.069 121 I CA -1.220 60.035 61.300 -0.075 0.000 1.237 121 I CB -0.210 37.762 38.000 -0.047 0.000 1.418 121 I HN 0.687 8.876 8.210 -0.036 0.000 0.481 122 N N 8.771 127.372 118.700 -0.165 0.000 2.485 122 N HA 0.335 5.059 4.740 -0.292 -0.159 0.243 122 N C -0.767 174.549 175.510 -0.323 0.000 0.987 122 N CA -1.004 51.903 53.050 -0.239 0.000 0.940 122 N CB 0.906 39.303 38.487 -0.149 0.000 1.122 122 N HN 0.128 8.432 8.380 -0.127 0.000 0.509 123 A N 5.741 128.201 122.820 -0.599 0.000 2.295 123 A HA 0.554 4.678 4.320 -0.326 0.000 0.318 123 A C -2.147 175.199 177.584 -0.396 0.000 1.134 123 A CA -2.669 49.038 52.037 -0.550 0.000 0.827 123 A CB 0.157 18.670 19.000 -0.812 0.000 1.136 123 A HN 0.440 8.053 8.150 -0.895 0.000 0.493 124 P HA 0.080 4.441 4.420 -0.099 0.000 0.277 124 P C -1.318 175.960 177.300 -0.037 0.000 1.276 124 P CA -1.199 61.841 63.100 -0.100 0.000 0.788 124 P CB 1.051 32.715 31.700 -0.061 0.000 1.114 125 A N -1.857 120.962 122.820 -0.003 0.000 2.376 125 A HA -0.024 4.320 4.320 0.071 0.019 0.298 125 A C -0.104 177.505 177.584 0.042 0.000 1.271 125 A CA -0.049 52.010 52.037 0.036 0.000 0.926 125 A CB 0.212 19.226 19.000 0.023 0.000 1.141 125 A HN 0.060 8.201 8.150 -0.015 0.000 0.539 126 S N 4.947 120.691 115.700 0.072 0.000 2.494 126 S HA -0.046 4.451 4.470 0.044 0.000 0.312 126 S C -0.286 174.340 174.600 0.043 0.000 1.121 126 S CA 0.037 58.273 58.200 0.060 0.000 1.068 126 S CB -0.113 63.138 63.200 0.085 0.000 1.141 126 S HN 0.413 8.790 8.310 0.111 0.000 0.527 127 V N 4.055 123.987 119.914 0.030 0.000 3.646 127 V HA -0.114 4.021 4.120 0.026 0.000 0.277 127 V C -1.291 174.816 176.094 0.021 0.000 1.274 127 V CA 0.115 62.429 62.300 0.024 0.000 1.164 127 V CB -0.488 31.346 31.823 0.018 0.000 0.926 127 V HN 0.016 8.222 8.190 0.026 0.000 0.442 128 L N -5.299 115.938 121.223 0.022 0.000 2.331 128 L HA 0.386 4.735 4.340 0.015 0.000 0.275 128 L C -1.858 175.023 176.870 0.018 0.000 1.022 128 L CA -1.030 53.821 54.840 0.018 0.000 0.812 128 L CB 2.717 44.786 42.059 0.017 0.000 1.257 128 L HN -1.002 7.151 8.230 0.027 0.094 0.435 129 A N 0.033 122.861 122.820 0.014 0.000 2.359 129 A HA 0.407 4.813 4.320 0.012 -0.079 0.303 129 A C -1.697 175.893 177.584 0.009 0.000 1.066 129 A CA -2.287 49.757 52.037 0.012 0.000 0.730 129 A CB 0.444 19.450 19.000 0.010 0.000 1.211 129 A HN 0.150 8.307 8.150 0.012 0.000 0.439 130 P HA 0.082 4.506 4.420 0.008 0.000 0.272 130 P C -1.460 175.848 177.300 0.013 0.000 1.230 130 P CA -0.827 62.279 63.100 0.009 0.000 0.788 130 P CB 1.628 33.332 31.700 0.007 0.000 0.949 131 S N 0.571 116.280 115.700 0.015 0.000 2.465 131 S HA 0.024 4.592 4.470 0.028 -0.081 0.279 131 S C -1.332 173.286 174.600 0.030 0.000 1.201 131 S CA -0.171 58.044 58.200 0.025 0.000 1.053 131 S CB 0.838 64.055 63.200 0.028 0.000 0.953 131 S HN 0.075 8.391 8.310 0.010 0.000 0.488 132 D N 5.442 125.863 120.400 0.035 0.000 2.896 132 D HA 0.611 5.439 4.640 0.043 -0.162 0.241 132 D C -1.348 174.978 176.300 0.044 0.000 1.188 132 D CA -1.297 52.726 54.000 0.037 0.000 0.879 132 D CB 3.353 44.168 40.800 0.025 0.000 1.553 132 D HN -0.113 8.277 8.370 0.032 0.000 0.515 133 V N 1.582 121.530 119.914 0.057 0.000 2.876 133 V HA 0.278 4.418 4.120 0.033 0.000 0.312 133 V C -1.849 174.267 176.094 0.037 0.000 1.085 133 V CA -1.740 60.590 62.300 0.050 0.000 0.945 133 V CB 4.622 36.492 31.823 0.077 0.000 1.017 133 V HN 0.814 8.934 8.190 0.066 0.110 0.428 134 D N 1.853 122.262 120.400 0.014 0.000 2.757 134 D HA 0.363 5.164 4.640 0.012 -0.154 0.249 134 D C -1.289 175.002 176.300 -0.014 0.000 1.168 134 D CA -1.056 52.947 54.000 0.004 0.000 0.870 134 D CB 2.126 42.927 40.800 0.002 0.000 1.411 134 D HN -0.131 8.244 8.370 0.008 0.000 0.525 135 I N -4.791 115.766 120.570 -0.022 0.000 2.582 135 I HA 0.579 4.724 4.170 -0.041 0.000 0.292 135 I C -2.602 173.491 176.117 -0.041 0.000 1.066 135 I CA -3.633 57.642 61.300 -0.041 0.000 1.053 135 I CB 2.784 40.744 38.000 -0.067 0.000 1.241 135 I HN 0.611 8.814 8.210 -0.013 0.000 0.421 136 P HA 0.029 4.422 4.420 -0.044 0.000 0.271 136 P C -1.242 176.022 177.300 -0.061 0.000 1.233 136 P CA -0.415 62.656 63.100 -0.047 0.000 0.764 136 P CB -0.145 31.530 31.700 -0.043 0.000 0.825 137 L N 5.853 127.033 121.223 -0.072 0.000 2.288 137 L HA 0.279 4.563 4.340 -0.093 0.000 0.283 137 L C -1.255 175.538 176.870 -0.128 0.000 1.072 137 L CA -1.176 53.604 54.840 -0.100 0.000 0.862 137 L CB 0.741 42.734 42.059 -0.109 0.000 1.245 137 L HN 0.828 9.019 8.230 -0.065 0.000 0.432 138 Q N 6.674 126.406 119.800 -0.113 0.000 2.678 138 Q HA 0.004 4.281 4.340 -0.105 0.000 0.222 138 Q C -0.748 175.161 176.000 -0.152 0.000 1.281 138 Q CA -0.847 54.891 55.803 -0.108 0.000 0.994 138 Q CB -0.195 28.503 28.738 -0.066 0.000 1.452 138 Q HN 0.410 8.624 8.270 -0.094 0.000 0.570 139 L N 6.809 127.879 121.223 -0.256 0.000 2.483 139 L HA -0.091 3.898 4.340 -0.585 0.000 0.276 139 L C -0.819 175.980 176.870 -0.119 0.000 1.213 139 L CA 1.088 55.673 54.840 -0.425 0.000 0.843 139 L CB 0.396 42.062 42.059 -0.656 0.000 1.107 139 L HN 0.437 8.522 8.230 -0.242 0.000 0.487 140 K N 0.568 121.015 120.400 0.079 0.000 2.259 140 K HA 0.150 4.502 4.320 0.054 0.000 0.249 140 K C 0.683 177.387 176.600 0.174 0.000 0.942 140 K CA -1.452 54.909 56.287 0.122 0.000 0.816 140 K CB 1.460 34.028 32.500 0.114 0.000 1.155 140 K HN -0.052 8.338 8.250 0.233 0.000 0.428 141 G N 3.501 112.355 108.800 0.090 0.000 2.708 141 G HA2 -0.470 3.517 3.960 0.044 0.000 0.229 141 G HA3 -0.470 3.530 3.960 0.067 0.000 0.229 141 G C -1.155 173.787 174.900 0.069 0.000 1.236 141 G CA 1.277 46.418 45.100 0.069 0.000 0.749 141 G HN 0.532 9.012 8.290 0.061 -0.154 0.515 142 I N 2.487 123.125 120.570 0.115 0.000 2.428 142 I HA 0.152 4.358 4.170 0.059 0.000 0.289 142 I C -1.695 174.453 176.117 0.052 0.000 1.019 142 I CA -1.117 60.237 61.300 0.090 0.000 1.351 142 I CB 1.254 39.342 38.000 0.146 0.000 1.412 142 I HN -0.370 7.854 8.210 0.194 0.103 0.513 143 S N 7.812 123.532 115.700 0.033 0.000 2.585 143 S HA 0.333 4.809 4.470 0.011 0.000 0.277 143 S C 0.746 175.353 174.600 0.012 0.000 1.241 143 S CA -0.868 57.342 58.200 0.017 0.000 1.041 143 S CB 1.290 64.499 63.200 0.015 0.000 0.987 143 S HN 0.065 8.395 8.310 0.034 0.000 0.512 144 V N 4.426 124.340 119.914 0.001 0.000 2.324 144 V HA -0.409 3.707 4.120 -0.007 0.000 0.250 144 V C 1.014 177.112 176.094 0.007 0.000 1.060 144 V CA 3.528 65.827 62.300 -0.002 0.000 1.042 144 V CB -0.011 31.807 31.823 -0.008 0.000 0.650 144 V HN 0.273 8.462 8.190 -0.002 0.000 0.450 145 D N -4.467 115.939 120.400 0.009 0.000 2.264 145 D HA -0.195 4.452 4.640 0.012 0.000 0.208 145 D C 0.470 176.782 176.300 0.019 0.000 0.966 145 D CA 2.030 56.037 54.000 0.013 0.000 0.864 145 D CB -0.002 40.804 40.800 0.011 0.000 0.933 145 D HN 0.374 8.748 8.370 0.007 0.000 0.499 146 Q N -3.499 116.314 119.800 0.022 0.000 2.247 146 Q HA 0.064 4.423 4.340 0.031 0.000 0.204 146 Q C -0.285 175.736 176.000 0.035 0.000 0.872 146 Q CA -1.390 54.431 55.803 0.029 0.000 0.951 146 Q CB 0.427 29.182 28.738 0.028 0.000 1.099 146 Q HN -0.284 7.822 8.270 0.019 0.176 0.501 147 L N -0.110 121.131 121.223 0.030 0.000 2.418 147 L HA -0.308 4.048 4.340 0.026 0.000 0.274 147 L C 0.213 177.114 176.870 0.053 0.000 1.135 147 L CA 0.681 55.539 54.840 0.030 0.000 0.870 147 L CB -0.218 41.851 42.059 0.017 0.000 1.154 147 L HN -0.722 7.341 8.230 0.024 0.181 0.462 148 G N 2.999 111.842 108.800 0.072 0.000 2.692 148 G HA2 0.261 4.300 3.960 0.130 0.000 0.209 148 G HA3 0.261 4.392 3.960 0.238 -0.028 0.209 148 G C -1.602 173.456 174.900 0.263 0.000 1.166 148 G CA 0.341 45.542 45.100 0.167 0.000 0.844 148 G HN 0.384 8.690 8.290 0.026 0.000 0.596 149 F N -4.148 115.880 119.950 0.130 0.000 2.619 149 F HA 0.397 5.013 4.527 0.147 0.000 0.308 149 F C -2.938 172.984 175.800 0.204 0.000 1.097 149 F CA -1.903 56.207 58.000 0.183 0.000 0.953 149 F CB 2.581 41.754 39.000 0.289 0.000 1.287 149 F HN -0.411 7.836 8.300 -0.088 0.000 0.446 150 V N 2.538 122.596 119.914 0.240 0.000 2.325 150 V HA 0.360 4.674 4.120 0.070 -0.152 0.280 150 V C -1.477 174.754 176.094 0.228 0.000 1.016 150 V CA -0.729 61.660 62.300 0.148 0.000 0.818 150 V CB 1.717 33.581 31.823 0.068 0.000 1.019 150 V HN 0.561 8.837 8.190 0.321 0.107 0.434 151 R N 8.282 128.935 120.500 0.255 0.000 2.215 151 R HA 0.676 5.249 4.340 0.083 -0.183 0.336 151 R C -1.372 175.021 176.300 0.154 0.000 0.996 151 R CA -1.576 54.598 56.100 0.123 0.000 0.847 151 R CB 2.015 32.261 30.300 -0.090 0.000 1.127 151 R HN 0.905 9.232 8.270 0.268 0.104 0.465 152 I N 6.733 127.372 120.570 0.115 0.000 2.396 152 I HA -0.023 4.212 4.170 0.109 0.000 0.289 152 I C -1.580 174.629 176.117 0.154 0.000 1.056 152 I CA -0.882 60.486 61.300 0.114 0.000 1.365 152 I CB -1.410 36.638 38.000 0.079 0.000 1.407 152 I HN 0.012 8.275 8.210 0.089 0.000 0.509 153 H N 6.670 125.754 119.070 0.022 0.000 2.933 153 H HA 0.161 4.721 4.556 0.006 0.000 0.310 153 H C -2.329 173.016 175.328 0.028 0.000 1.351 153 H CA -1.214 54.842 56.048 0.012 0.000 1.137 153 H CB 2.891 32.649 29.762 -0.007 0.000 1.853 153 H HN 0.161 8.426 8.280 -0.025 0.000 0.539 154 D N -2.217 118.163 120.400 -0.034 0.000 3.082 154 D HA -0.275 4.380 4.640 0.025 0.000 0.234 154 D C -1.724 174.540 176.300 -0.059 0.000 1.159 154 D CA 0.791 54.745 54.000 -0.076 0.000 0.875 154 D CB -0.768 39.904 40.800 -0.213 0.000 0.946 154 D HN 0.289 8.760 8.370 0.169 0.000 0.411 155 I N 0.395 120.963 120.570 -0.003 0.000 2.330 155 I HA 0.222 4.603 4.170 0.081 -0.163 0.289 155 I C -1.151 174.985 176.117 0.033 0.000 1.001 155 I CA -1.552 59.768 61.300 0.034 0.000 1.193 155 I CB -0.327 37.668 38.000 -0.008 0.000 1.345 155 I HN -0.332 7.881 8.210 0.005 0.000 0.461 156 Q N 6.633 126.479 119.800 0.078 0.000 2.372 156 Q HA 0.677 5.036 4.340 0.031 0.000 0.273 156 Q C -2.798 173.263 176.000 0.103 0.000 1.078 156 Q CA -3.515 52.323 55.803 0.058 0.000 0.806 156 Q CB 1.963 30.721 28.738 0.032 0.000 1.332 156 Q HN 0.901 9.244 8.270 0.122 0.000 0.435 157 P HA 0.219 4.875 4.420 0.156 -0.142 0.275 157 P C -0.584 176.748 177.300 0.052 0.000 1.228 157 P CA -0.684 62.468 63.100 0.086 0.000 0.786 157 P CB 0.876 32.600 31.700 0.039 0.000 0.927 158 V N -1.326 118.617 119.914 0.048 0.000 2.513 158 V HA 0.404 4.531 4.120 0.012 0.000 0.299 158 V C -0.072 176.024 176.094 0.003 0.000 1.035 158 V CA -0.893 61.417 62.300 0.016 0.000 0.889 158 V CB 2.363 34.185 31.823 -0.000 0.000 0.988 158 V HN -0.136 8.096 8.190 0.070 0.000 0.440 159 M N -0.446 119.151 119.600 -0.004 0.000 2.322 159 M HA -0.416 4.058 4.480 -0.010 0.000 0.197 159 M C -1.097 175.193 176.300 -0.016 0.000 0.385 159 M CA 1.238 56.532 55.300 -0.010 0.000 0.418 159 M CB -1.958 30.636 32.600 -0.010 0.000 1.388 159 M HN 0.328 8.617 8.290 -0.003 0.000 0.887 160 Q N -2.560 117.228 119.800 -0.020 0.000 2.266 160 Q HA 0.112 4.432 4.340 -0.033 0.000 0.261 160 Q C -1.132 174.830 176.000 -0.063 0.000 0.985 160 Q CA -1.199 54.583 55.803 -0.035 0.000 0.873 160 Q CB 1.668 30.390 28.738 -0.026 0.000 1.306 160 Q HN -0.539 7.678 8.270 -0.014 0.044 0.447 161 L N -1.778 119.390 121.223 -0.092 0.000 2.395 161 L HA 0.396 4.673 4.340 -0.106 0.000 0.269 161 L C -0.170 176.567 176.870 -0.222 0.000 1.133 161 L CA -0.224 54.535 54.840 -0.135 0.000 0.812 161 L CB 0.605 42.585 42.059 -0.132 0.000 1.125 161 L HN 0.107 8.287 8.230 -0.083 0.000 0.452 162 E N 1.370 121.430 120.200 -0.234 0.000 2.267 162 E HA 0.030 4.217 4.350 -0.271 0.000 0.258 162 E C -1.348 175.014 176.600 -0.396 0.000 1.074 162 E CA -1.019 55.219 56.400 -0.269 0.000 0.915 162 E CB 1.321 30.931 29.700 -0.151 0.000 1.186 162 E HN 0.227 8.472 8.360 -0.192 0.000 0.439 163 H N -0.272 118.727 119.070 -0.118 0.000 2.504 163 H HA 0.158 4.597 4.556 -0.194 0.000 0.322 163 H C -0.646 174.636 175.328 -0.077 0.000 1.055 163 H CA -0.779 55.200 56.048 -0.116 0.000 1.231 163 H CB 0.883 30.635 29.762 -0.017 0.000 1.417 163 H HN 0.277 8.506 8.280 -0.085 0.000 0.472 164 H N 3.938 123.127 119.070 0.200 0.000 3.217 164 H HA -0.156 4.492 4.556 0.154 0.000 0.272 164 H C 0.488 175.932 175.328 0.194 0.000 0.929 164 H CA 0.611 56.761 56.048 0.169 0.000 1.425 164 H CB 0.072 29.920 29.762 0.143 0.000 1.505 164 H HN 0.338 8.515 8.280 -0.172 0.000 0.542 165 H N 7.878 127.057 119.070 0.182 0.000 3.392 165 H HA -0.120 4.508 4.556 0.121 0.000 0.253 165 H C -0.330 175.082 175.328 0.140 0.000 1.682 165 H CA -0.429 55.693 56.048 0.123 0.000 1.535 165 H CB -1.151 28.641 29.762 0.050 0.000 1.823 165 H HN 0.361 8.845 8.280 0.340 0.000 0.576 166 H N 6.506 125.575 119.070 -0.003 0.000 3.330 166 H HA -0.007 4.587 4.556 0.063 0.000 0.260 166 H C -0.364 174.952 175.328 -0.021 0.000 1.439 166 H CA 0.319 56.376 56.048 0.015 0.000 1.540 166 H CB -0.905 28.868 29.762 0.019 0.000 1.698 166 H HN 0.190 8.543 8.280 0.168 0.028 0.516 167 H N 5.402 124.282 119.070 -0.316 0.000 2.582 167 H HA 0.029 4.449 4.556 -0.226 0.000 0.269 167 H C -0.479 174.619 175.328 -0.383 0.000 0.962 167 H CA 0.046 55.893 56.048 -0.335 0.000 1.230 167 H CB 1.146 30.706 29.762 -0.338 0.000 1.445 167 H HN 0.280 8.499 8.280 -0.102 0.000 0.528 168 H N 0.000 118.858 119.070 -0.354 0.000 2.539 168 H HA 0.000 4.371 4.556 -0.308 0.000 0.296 168 H CA 0.000 55.836 56.048 -0.354 0.000 1.023 168 H CB 0.000 29.648 29.762 -0.191 0.000 1.292 168 H HN 0.000 8.022 8.280 -0.431 0.000 0.496