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 1wjm_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGEQM EGMLCRKQEM EAFGKKAANR SWQNVYCVLR RGSLGFYKDA DATA SEQUENCE KAASAGVPYH GEVPVSLARA QGSVAFDYRK RKHVFKLGLQ DGKEYLFQAK DATA SEQUENCE DEAEMSSWLR VVNAAIASGP SSG 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 3.967 3.960 0.012 0.000 0.244 1 G C 0.000 174.911 174.900 0.018 0.000 0.946 1 G CA 0.000 45.108 45.100 0.014 0.000 0.502 2 S N -1.709 114.000 115.700 0.015 0.000 4.476 2 S HA 0.171 4.652 4.470 0.020 0.000 0.193 2 S C -0.844 173.764 174.600 0.014 0.000 1.131 2 S CA 0.428 58.637 58.200 0.016 0.000 1.198 2 S CB 0.767 63.975 63.200 0.014 0.000 1.566 2 S HN 0.053 8.369 8.310 0.011 0.000 0.507 3 S N 0.150 115.856 115.700 0.010 0.000 2.533 3 S HA 0.325 4.801 4.470 0.010 0.000 0.271 3 S C -0.224 174.378 174.600 0.004 0.000 1.143 3 S CA -0.119 58.086 58.200 0.008 0.000 0.891 3 S CB 0.892 64.096 63.200 0.008 0.000 1.105 3 S HN -0.379 7.936 8.310 0.008 0.000 0.468 4 G N 4.715 113.517 108.800 0.004 0.000 2.833 4 G HA2 -0.260 3.700 3.960 0.000 0.000 0.260 4 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.260 4 G C -0.814 174.085 174.900 -0.002 0.000 1.412 4 G CA -0.392 44.708 45.100 0.000 0.000 0.986 4 G HN 0.191 8.484 8.290 0.005 0.000 0.556 5 S N -0.530 115.167 115.700 -0.005 0.000 3.385 5 S HA -0.163 4.300 4.470 -0.012 0.000 0.613 5 S C 0.508 175.101 174.600 -0.012 0.000 0.653 5 S CA -0.037 58.157 58.200 -0.009 0.000 1.401 5 S CB -0.081 63.115 63.200 -0.007 0.000 1.031 5 S HN 0.100 8.407 8.310 -0.006 0.000 0.883 6 S N 3.525 119.216 115.700 -0.015 0.000 2.365 6 S HA -0.211 4.252 4.470 -0.013 0.000 0.221 6 S C -0.395 174.194 174.600 -0.019 0.000 1.037 6 S CA 1.850 60.041 58.200 -0.016 0.000 1.060 6 S CB 0.328 63.517 63.200 -0.019 0.000 0.974 6 S HN 0.265 8.565 8.310 -0.016 0.000 0.427 7 G N -1.651 107.134 108.800 -0.026 0.000 1.895 7 G HA2 0.029 3.974 3.960 -0.026 0.000 0.302 7 G HA3 0.029 3.972 3.960 -0.029 0.000 0.302 7 G C -2.175 172.698 174.900 -0.045 0.000 1.691 7 G CA -0.571 44.511 45.100 -0.031 0.000 0.929 7 G HN -0.357 7.915 8.290 -0.029 0.000 0.629 8 E N 3.496 123.665 120.200 -0.052 0.000 2.102 8 E HA 0.157 4.459 4.350 -0.081 0.000 0.263 8 E C -1.171 175.370 176.600 -0.097 0.000 0.894 8 E CA -0.908 55.445 56.400 -0.078 0.000 0.746 8 E CB 0.922 30.575 29.700 -0.079 0.000 1.129 8 E HN 0.245 8.579 8.360 -0.042 0.000 0.416 9 Q N 2.454 122.184 119.800 -0.116 0.000 2.230 9 Q HA 0.080 4.352 4.340 -0.113 0.000 0.248 9 Q C -1.261 174.596 176.000 -0.238 0.000 0.915 9 Q CA 0.167 55.887 55.803 -0.138 0.000 0.900 9 Q CB 1.823 30.496 28.738 -0.108 0.000 1.229 9 Q HN 0.262 8.466 8.270 -0.110 0.000 0.439 10 M N 2.857 122.273 119.600 -0.307 0.000 2.325 10 M HA 0.201 4.372 4.480 -0.516 0.000 0.285 10 M C -2.905 173.062 176.300 -0.555 0.000 1.119 10 M CA 0.796 55.729 55.300 -0.612 0.000 0.959 10 M CB 2.870 34.835 32.600 -1.058 0.000 1.737 10 M HN 0.119 8.283 8.290 -0.210 0.000 0.486 11 E N 3.448 123.360 120.200 -0.480 0.000 2.321 11 E HA 0.989 5.544 4.350 0.021 -0.193 0.281 11 E C -2.289 174.164 176.600 -0.245 0.000 0.910 11 E CA -1.818 54.424 56.400 -0.263 0.000 0.770 11 E CB 2.914 32.459 29.700 -0.259 0.000 1.225 11 E HN -0.130 7.946 8.360 -0.474 0.000 0.417 12 G N 0.161 108.830 108.800 -0.219 0.000 2.495 12 G HA2 0.087 4.202 3.960 0.259 0.000 0.294 12 G HA3 0.087 4.184 3.960 0.228 0.000 0.294 12 G C -2.545 172.438 174.900 0.137 0.000 1.397 12 G CA -0.003 45.130 45.100 0.054 0.000 0.790 12 G HN 0.424 8.613 8.290 -0.168 0.000 0.486 13 M N 0.384 120.250 119.600 0.444 0.000 2.194 13 M HA -0.014 4.815 4.480 0.581 0.000 0.347 13 M C -1.815 174.660 176.300 0.291 0.000 1.439 13 M CA 0.351 55.908 55.300 0.429 0.000 1.131 13 M CB -0.691 32.109 32.600 0.334 0.000 1.733 13 M HN 0.324 8.874 8.290 0.433 0.000 0.467 14 L N 3.120 124.491 121.223 0.246 0.000 2.393 14 L HA 0.434 5.069 4.340 0.237 -0.153 0.260 14 L C -1.816 175.197 176.870 0.239 0.000 1.002 14 L CA -1.178 53.800 54.840 0.228 0.000 0.818 14 L CB 5.139 47.276 42.059 0.131 0.000 1.369 14 L HN -0.134 8.250 8.230 0.255 0.000 0.412 15 C N 3.116 122.571 119.300 0.260 0.000 2.192 15 C HA 0.222 4.952 4.460 0.207 -0.146 0.337 15 C C -0.900 174.207 174.990 0.196 0.000 1.103 15 C CA -1.020 58.167 59.018 0.281 0.000 1.581 15 C CB -1.203 26.754 27.740 0.361 0.000 2.070 15 C HN 0.436 8.901 8.230 0.270 -0.073 0.485 16 R N 8.503 128.982 120.500 -0.036 0.000 2.234 16 R HA 0.408 4.453 4.340 -0.873 -0.229 0.324 16 R C -1.672 174.307 176.300 -0.535 0.000 1.054 16 R CA -0.585 55.230 56.100 -0.475 0.000 0.912 16 R CB 1.237 31.288 30.300 -0.416 0.000 1.030 16 R HN -0.157 8.112 8.270 -0.002 0.000 0.455 17 K N 8.501 128.418 120.400 -0.804 0.000 2.527 17 K HA 0.285 4.194 4.320 -0.685 0.000 0.240 17 K C -0.943 175.224 176.600 -0.721 0.000 0.989 17 K CA -1.514 54.224 56.287 -0.916 0.000 0.985 17 K CB 1.647 33.043 32.500 -1.840 0.000 1.221 17 K HN 0.093 7.683 8.250 -0.934 0.100 0.458 18 Q N 8.967 128.458 119.800 -0.515 0.000 2.257 18 Q HA -0.226 3.663 4.340 -0.752 0.000 0.273 18 Q C -0.364 175.312 176.000 -0.540 0.000 1.153 18 Q CA 1.220 56.689 55.803 -0.557 0.000 0.922 18 Q CB -0.007 28.497 28.738 -0.391 0.000 1.242 18 Q HN 0.817 8.827 8.270 -0.434 0.000 0.409 19 E N 7.027 126.883 120.200 -0.573 0.000 2.057 19 E HA 0.049 4.161 4.350 -0.396 0.000 0.191 19 E C 0.122 176.501 176.600 -0.368 0.000 0.959 19 E CA 1.741 57.882 56.400 -0.431 0.000 0.828 19 E CB 1.434 30.901 29.700 -0.389 0.000 0.800 19 E HN 0.194 8.156 8.360 -0.664 0.000 0.460 20 M N -1.574 117.782 119.600 -0.407 0.000 2.268 20 M HA 0.492 4.958 4.480 -0.261 -0.143 0.344 20 M C 0.132 176.197 176.300 -0.392 0.000 1.106 20 M CA -0.389 54.714 55.300 -0.329 0.000 1.010 20 M CB 2.105 34.547 32.600 -0.262 0.000 1.649 20 M HN -0.542 7.461 8.290 -0.479 0.000 0.443 21 E N 3.683 123.709 120.200 -0.290 0.000 2.452 21 E HA 0.002 4.163 4.350 -0.314 0.000 0.197 21 E C -1.336 175.127 176.600 -0.228 0.000 1.022 21 E CA -0.587 55.660 56.400 -0.255 0.000 0.890 21 E CB 1.640 31.231 29.700 -0.181 0.000 0.918 21 E HN 0.225 8.447 8.360 -0.230 0.000 0.496 22 A N -4.687 117.987 122.820 -0.243 0.000 2.522 22 A HA 0.179 4.358 4.320 -0.470 -0.141 0.291 22 A C -1.893 175.557 177.584 -0.224 0.000 1.039 22 A CA -0.403 51.454 52.037 -0.300 0.000 0.643 22 A CB 1.669 20.568 19.000 -0.168 0.000 1.310 22 A HN -0.940 7.037 8.150 -0.224 0.038 0.436 23 F N 0.137 120.062 119.950 -0.041 0.000 2.548 23 F HA -0.356 4.148 4.527 -0.038 0.000 0.403 23 F C 1.612 177.387 175.800 -0.041 0.000 1.004 23 F CA 2.433 60.412 58.000 -0.036 0.000 1.177 23 F CB -0.500 38.487 39.000 -0.022 0.000 0.974 23 F HN 0.494 8.321 8.300 -0.790 0.000 0.541 24 G N 2.486 111.357 108.800 0.118 0.000 2.337 24 G HA2 -0.473 3.499 3.960 0.020 0.000 0.290 24 G HA3 -0.473 3.520 3.960 0.055 0.000 0.290 24 G C -0.999 173.905 174.900 0.006 0.000 1.003 24 G CA 0.552 45.680 45.100 0.046 0.000 0.825 24 G HN 0.449 8.811 8.290 0.120 0.000 0.509 25 K N 1.110 121.495 120.400 -0.026 0.000 2.274 25 K HA 0.221 4.517 4.320 -0.040 0.000 0.262 25 K C -1.055 175.485 176.600 -0.100 0.000 0.961 25 K CA -1.627 54.627 56.287 -0.056 0.000 0.833 25 K CB 2.398 34.863 32.500 -0.058 0.000 1.102 25 K HN 0.140 8.246 8.250 -0.039 0.121 0.436 26 K N 5.632 125.976 120.400 -0.094 0.000 2.276 26 K HA 0.093 4.328 4.320 -0.142 0.000 0.285 26 K C -0.440 176.078 176.600 -0.136 0.000 1.062 26 K CA -0.288 55.928 56.287 -0.119 0.000 0.918 26 K CB -0.062 32.379 32.500 -0.098 0.000 1.055 26 K HN 0.403 8.610 8.250 -0.073 0.000 0.477 27 A N 5.712 128.421 122.820 -0.184 0.000 2.325 27 A HA -0.210 4.004 4.320 -0.178 0.000 0.283 27 A C -0.510 176.984 177.584 -0.151 0.000 1.211 27 A CA 1.041 52.962 52.037 -0.194 0.000 0.850 27 A CB 0.444 19.281 19.000 -0.272 0.000 1.122 27 A HN 0.738 8.646 8.150 -0.216 0.112 0.515 28 A N -1.984 120.751 122.820 -0.143 0.000 2.182 28 A HA -0.044 4.216 4.320 -0.099 0.000 0.222 28 A C 2.054 179.566 177.584 -0.120 0.000 1.904 28 A CA 1.611 53.582 52.037 -0.111 0.000 0.808 28 A CB -0.137 18.812 19.000 -0.085 0.000 1.404 28 A HN 0.142 8.199 8.150 -0.155 0.000 0.587 29 N N 0.622 119.247 118.700 -0.126 0.000 2.055 29 N HA -0.323 4.359 4.740 -0.096 0.000 0.200 29 N C 1.269 176.683 175.510 -0.160 0.000 1.037 29 N CA 2.381 55.353 53.050 -0.129 0.000 0.881 29 N CB -0.244 38.155 38.487 -0.147 0.000 1.075 29 N HN 0.022 8.329 8.380 -0.122 0.000 0.470 30 R N -4.383 115.980 120.500 -0.228 0.000 3.502 30 R HA -0.397 3.946 4.340 -0.376 -0.229 0.266 30 R C -2.246 173.887 176.300 -0.278 0.000 1.077 30 R CA 0.708 56.635 56.100 -0.288 0.000 0.718 30 R CB -1.956 28.205 30.300 -0.230 0.000 1.120 30 R HN -0.233 7.888 8.270 -0.248 0.000 0.457 31 S N -2.882 112.666 115.700 -0.252 0.000 2.502 31 S HA 0.145 4.539 4.470 -0.126 0.000 0.304 31 S C -0.288 174.210 174.600 -0.171 0.000 1.097 31 S CA -1.513 56.594 58.200 -0.154 0.000 1.045 31 S CB 1.783 64.951 63.200 -0.054 0.000 1.019 31 S HN -0.527 7.626 8.310 -0.247 0.008 0.481 32 W N 3.996 125.259 121.300 -0.062 0.000 2.381 32 W HA -0.168 4.439 4.660 -0.089 0.000 0.321 32 W C -0.616 175.881 176.519 -0.038 0.000 1.407 32 W CA 1.044 58.355 57.345 -0.056 0.000 1.274 32 W CB 0.166 29.614 29.460 -0.019 0.000 1.310 32 W HN 0.397 8.693 8.180 0.193 0.000 0.551 33 Q N 1.863 121.761 119.800 0.162 0.000 2.309 33 Q HA 0.209 4.634 4.340 0.142 0.000 0.273 33 Q C -1.946 174.086 176.000 0.053 0.000 1.040 33 Q CA -1.835 54.026 55.803 0.096 0.000 0.834 33 Q CB 4.934 33.701 28.738 0.049 0.000 1.345 33 Q HN -0.143 8.197 8.270 0.116 0.000 0.414 34 N N 2.957 121.702 118.700 0.074 0.000 2.400 34 N HA -0.092 4.715 4.740 0.111 0.000 0.267 34 N C -0.667 174.826 175.510 -0.028 0.000 1.208 34 N CA 0.911 54.005 53.050 0.074 0.000 0.951 34 N CB -0.006 38.546 38.487 0.107 0.000 1.227 34 N HN 0.170 8.613 8.380 0.105 0.000 0.488 35 V N 4.342 124.237 119.914 -0.031 0.000 2.409 35 V HA 0.095 4.173 4.120 -0.231 -0.097 0.291 35 V C -1.113 175.100 176.094 0.199 0.000 1.020 35 V CA -0.820 61.425 62.300 -0.092 0.000 0.848 35 V CB 2.294 33.948 31.823 -0.282 0.000 0.990 35 V HN 0.632 8.850 8.190 0.047 0.000 0.430 36 Y N 9.261 129.639 120.300 0.129 0.000 2.587 36 Y HA 0.025 4.817 4.550 0.181 -0.133 0.344 36 Y C -0.608 175.451 175.900 0.266 0.000 1.061 36 Y CA -0.317 57.904 58.100 0.202 0.000 1.370 36 Y CB -0.108 38.474 38.460 0.204 0.000 1.163 36 Y HN 1.183 9.579 8.280 0.360 0.101 0.527 37 C N 8.418 127.677 119.300 -0.069 0.000 2.576 37 C HA 0.185 4.793 4.460 -0.038 -0.171 0.401 37 C C -1.594 173.316 174.990 -0.134 0.000 1.314 37 C CA 0.729 59.651 59.018 -0.161 0.000 1.855 37 C CB 0.582 27.929 27.740 -0.656 0.000 2.537 37 C HN 0.339 8.525 8.230 -0.073 0.000 0.578 38 V N 7.235 127.116 119.914 -0.054 0.000 2.380 38 V HA 0.169 4.237 4.120 -0.087 0.000 0.286 38 V C -1.970 174.123 176.094 -0.001 0.000 1.015 38 V CA -1.169 61.103 62.300 -0.046 0.000 0.834 38 V CB 1.132 32.886 31.823 -0.115 0.000 1.009 38 V HN 1.012 9.043 8.190 -0.088 0.106 0.428 39 L N 8.826 130.082 121.223 0.054 0.000 2.307 39 L HA 0.908 5.495 4.340 -0.007 -0.251 0.282 39 L C -1.626 175.228 176.870 -0.027 0.000 1.051 39 L CA -1.204 53.653 54.840 0.029 0.000 0.804 39 L CB 2.375 44.510 42.059 0.126 0.000 1.197 39 L HN 1.102 9.268 8.230 0.082 0.113 0.431 40 R N 3.806 124.292 120.500 -0.024 0.000 2.858 40 R HA 0.053 4.371 4.340 -0.037 0.000 0.252 40 R C -1.208 175.082 176.300 -0.016 0.000 1.063 40 R CA 0.565 56.649 56.100 -0.027 0.000 0.955 40 R CB 2.346 32.631 30.300 -0.025 0.000 1.259 40 R HN 0.409 8.666 8.270 -0.022 0.000 0.477 41 R N 1.324 121.814 120.500 -0.016 0.000 4.000 41 R HA -0.438 3.896 4.340 -0.010 0.000 0.362 41 R C -0.573 175.723 176.300 -0.007 0.000 1.183 41 R CA 1.561 57.656 56.100 -0.009 0.000 1.011 41 R CB -0.493 29.805 30.300 -0.003 0.000 1.501 41 R HN 0.897 9.154 8.270 -0.021 0.000 0.553 42 G N -5.773 103.021 108.800 -0.010 0.000 2.171 42 G HA2 -0.411 3.548 3.960 -0.003 0.000 0.238 42 G HA3 -0.411 3.549 3.960 -0.000 0.000 0.238 42 G C -1.767 173.127 174.900 -0.009 0.000 1.039 42 G CA -0.199 44.898 45.100 -0.005 0.000 0.759 42 G HN 0.407 8.631 8.290 -0.015 0.058 0.501 43 S N -1.438 114.249 115.700 -0.022 0.000 2.557 43 S HA 0.386 4.830 4.470 -0.042 0.000 0.291 43 S C -1.904 172.643 174.600 -0.088 0.000 1.116 43 S CA -0.738 57.434 58.200 -0.045 0.000 0.992 43 S CB 3.445 66.625 63.200 -0.034 0.000 1.028 43 S HN -0.260 7.916 8.310 -0.020 0.122 0.484 44 L N 6.206 127.327 121.223 -0.169 0.000 2.255 44 L HA 0.313 4.660 4.340 -0.212 -0.134 0.289 44 L C -1.505 175.014 176.870 -0.586 0.000 1.046 44 L CA -1.411 53.235 54.840 -0.324 0.000 0.816 44 L CB 1.419 43.263 42.059 -0.359 0.000 1.197 44 L HN 0.126 8.262 8.230 -0.156 0.000 0.427 45 G N 4.805 113.358 108.800 -0.411 0.000 2.434 45 G HA2 0.579 4.235 3.960 -0.507 0.000 0.330 45 G HA3 0.579 4.620 3.960 0.136 0.000 0.330 45 G C -2.086 172.538 174.900 -0.460 0.000 1.155 45 G CA -1.688 43.205 45.100 -0.346 0.000 0.917 45 G HN 1.156 9.182 8.290 -0.201 0.144 0.493 46 F N -0.529 119.383 119.950 -0.063 0.000 2.493 46 F HA 0.716 5.493 4.527 0.139 -0.166 0.329 46 F C -0.811 174.879 175.800 -0.184 0.000 1.126 46 F CA -1.912 56.074 58.000 -0.023 0.000 0.937 46 F CB 2.687 41.627 39.000 -0.099 0.000 1.146 46 F HN 0.239 8.335 8.300 -0.339 0.000 0.442 47 Y N 0.830 121.318 120.300 0.312 0.000 2.581 47 Y HA 0.239 5.109 4.550 0.369 -0.099 0.345 47 Y C -0.112 175.958 175.900 0.283 0.000 1.036 47 Y CA -0.840 57.456 58.100 0.327 0.000 1.042 47 Y CB 3.521 42.179 38.460 0.331 0.000 1.289 47 Y HN 0.536 9.099 8.280 0.648 0.105 0.471 48 K N 1.858 122.560 120.400 0.504 0.000 1.987 48 K HA -0.277 4.328 4.320 0.474 0.000 0.216 48 K C -0.320 176.422 176.600 0.238 0.000 1.051 48 K CA 3.173 59.713 56.287 0.422 0.000 0.942 48 K CB 0.644 33.380 32.500 0.393 0.000 0.722 48 K HN 0.780 9.346 8.250 0.527 0.000 0.444 49 D N -7.752 112.726 120.400 0.129 0.000 2.768 49 D HA 0.127 4.703 4.640 -0.107 0.000 0.327 49 D C -0.359 175.595 176.300 -0.577 0.000 1.302 49 D CA -0.346 53.554 54.000 -0.167 0.000 0.897 49 D CB 2.479 43.218 40.800 -0.101 0.000 1.420 49 D HN -0.696 7.768 8.370 0.157 0.000 0.494 50 A N -0.633 121.581 122.820 -1.010 0.000 2.125 50 A HA -0.209 3.346 4.320 -1.275 0.000 0.219 50 A C 1.275 178.661 177.584 -0.329 0.000 1.156 50 A CA 3.021 54.513 52.037 -0.909 0.000 0.671 50 A CB -0.213 18.421 19.000 -0.609 0.000 0.794 50 A HN 0.343 7.986 8.150 -0.844 0.000 0.459 51 K N -2.282 117.991 120.400 -0.212 0.000 2.243 51 K HA -0.137 4.137 4.320 -0.076 0.000 0.201 51 K C 0.597 177.184 176.600 -0.022 0.000 1.051 51 K CA 2.104 58.342 56.287 -0.082 0.000 0.970 51 K CB -0.397 32.076 32.500 -0.045 0.000 0.755 51 K HN 0.187 8.246 8.250 -0.225 0.055 0.465 52 A N -2.685 120.141 122.820 0.010 0.000 2.169 52 A HA 0.244 4.634 4.320 0.116 0.000 0.210 52 A C 1.065 178.746 177.584 0.162 0.000 1.168 52 A CA 1.528 53.647 52.037 0.136 0.000 0.813 52 A CB 0.163 19.307 19.000 0.241 0.000 0.861 52 A HN 0.003 7.972 8.150 -0.037 0.159 0.481 53 A N -0.529 122.283 122.820 -0.012 0.000 1.935 53 A HA -0.209 3.777 4.320 -0.557 0.000 0.214 53 A C 1.459 178.969 177.584 -0.123 0.000 1.178 53 A CA 2.771 54.679 52.037 -0.215 0.000 0.640 53 A CB -0.483 18.479 19.000 -0.062 0.000 0.825 53 A HN 0.066 8.005 8.150 -0.099 0.151 0.447 54 S N -1.664 114.000 115.700 -0.060 0.000 2.496 54 S HA -0.150 4.298 4.470 -0.035 0.000 0.224 54 S C 0.671 175.271 174.600 -0.000 0.000 0.996 54 S CA 1.886 60.067 58.200 -0.031 0.000 0.927 54 S CB 0.082 63.264 63.200 -0.031 0.000 0.774 54 S HN -0.442 7.826 8.310 -0.070 0.000 0.524 55 A N -1.157 121.677 122.820 0.023 0.000 2.387 55 A HA 0.202 4.542 4.320 0.034 0.000 0.234 55 A C -0.287 177.349 177.584 0.086 0.000 1.253 55 A CA -0.498 51.568 52.037 0.048 0.000 0.894 55 A CB -0.111 18.919 19.000 0.049 0.000 0.963 55 A HN -0.610 7.405 8.150 0.025 0.150 0.508 56 G N -0.530 108.335 108.800 0.108 0.000 2.321 56 G HA2 -0.304 3.800 3.960 0.241 0.000 0.287 56 G HA3 -0.304 3.740 3.960 0.141 0.000 0.287 56 G C -0.162 174.889 174.900 0.251 0.000 1.018 56 G CA 1.140 46.354 45.100 0.190 0.000 0.855 56 G HN -0.694 7.447 8.290 0.061 0.186 0.507 57 V N 1.006 121.087 119.914 0.279 0.000 2.350 57 V HA 0.208 4.424 4.120 0.159 0.000 0.276 57 V C -2.295 173.973 176.094 0.291 0.000 1.028 57 V CA -3.110 59.325 62.300 0.225 0.000 0.860 57 V CB 1.600 33.517 31.823 0.155 0.000 0.990 57 V HN 0.188 8.414 8.190 0.272 0.128 0.453 58 P HA 0.123 4.373 4.420 -0.284 0.000 0.276 58 P C -1.083 176.290 177.300 0.122 0.000 1.230 58 P CA -1.345 61.731 63.100 -0.040 0.000 0.776 58 P CB 0.638 32.296 31.700 -0.071 0.000 0.888 59 Y N 5.274 125.592 120.300 0.030 0.000 1.967 59 Y HA -0.508 4.162 4.550 0.200 0.000 0.260 59 Y C -0.543 175.519 175.900 0.270 0.000 1.181 59 Y CA 3.198 61.410 58.100 0.188 0.000 1.097 59 Y CB 0.329 38.897 38.460 0.179 0.000 0.934 59 Y HN -0.369 8.010 8.280 0.165 0.000 0.492 60 H N -4.361 114.674 119.070 -0.059 0.000 3.233 60 H HA 0.144 4.572 4.556 -0.213 0.000 0.263 60 H C -0.285 175.012 175.328 -0.051 0.000 1.168 60 H CA -0.439 55.516 56.048 -0.156 0.000 1.159 60 H CB 1.298 30.934 29.762 -0.209 0.000 1.593 60 H HN -0.103 8.388 8.280 0.351 0.000 0.580 61 G N -1.685 107.169 108.800 0.090 0.000 2.168 61 G HA2 -0.402 3.570 3.960 0.021 0.000 0.197 61 G HA3 -0.402 3.577 3.960 0.032 0.000 0.197 61 G C -1.172 173.756 174.900 0.048 0.000 0.997 61 G CA -0.103 45.023 45.100 0.043 0.000 0.658 61 G HN 0.142 8.409 8.290 0.110 0.088 0.513 62 E N 0.265 120.515 120.200 0.084 0.000 2.344 62 E HA 0.108 4.507 4.350 0.081 0.000 0.270 62 E C -0.241 176.388 176.600 0.047 0.000 1.021 62 E CA -0.519 55.939 56.400 0.097 0.000 0.887 62 E CB 0.697 30.498 29.700 0.169 0.000 0.997 62 E HN -0.251 8.187 8.360 0.130 0.000 0.429 63 V N 1.982 121.922 119.914 0.044 0.000 3.336 63 V HA 0.203 4.306 4.120 -0.029 0.000 0.304 63 V C -1.992 174.090 176.094 -0.019 0.000 1.073 63 V CA -2.937 59.365 62.300 0.003 0.000 1.074 63 V CB -0.332 31.500 31.823 0.017 0.000 1.161 63 V HN 0.020 8.245 8.190 0.059 0.000 0.460 64 P HA 0.102 4.506 4.420 -0.300 -0.164 0.276 64 P C -0.869 176.374 177.300 -0.096 0.000 1.235 64 P CA -0.649 62.360 63.100 -0.152 0.000 0.772 64 P CB 0.547 32.189 31.700 -0.098 0.000 0.871 65 V N 1.270 121.096 119.914 -0.146 0.000 2.455 65 V HA 0.186 4.320 4.120 0.022 0.000 0.273 65 V C -0.293 175.782 176.094 -0.030 0.000 1.045 65 V CA -0.537 61.745 62.300 -0.030 0.000 0.976 65 V CB 0.211 32.053 31.823 0.032 0.000 0.993 65 V HN 0.685 8.674 8.190 -0.334 0.000 0.475 66 S N 6.451 122.155 115.700 0.007 0.000 2.516 66 S HA -0.137 4.331 4.470 -0.003 0.000 0.282 66 S C 0.563 175.180 174.600 0.027 0.000 1.286 66 S CA 0.445 58.652 58.200 0.012 0.000 1.066 66 S CB 0.301 63.514 63.200 0.022 0.000 0.884 66 S HN 0.394 8.717 8.310 0.022 0.000 0.491 67 L N 2.397 123.633 121.223 0.023 0.000 2.805 67 L HA 0.149 4.523 4.340 0.056 0.000 0.237 67 L C -0.468 176.428 176.870 0.044 0.000 1.252 67 L CA -1.233 53.631 54.840 0.040 0.000 1.064 67 L CB -1.238 40.842 42.059 0.036 0.000 1.361 67 L HN -0.468 7.769 8.230 0.011 0.000 0.474 68 A N -0.581 122.264 122.820 0.042 0.000 2.437 68 A HA 0.061 4.404 4.320 0.038 0.000 0.303 68 A C -0.113 177.503 177.584 0.053 0.000 1.324 68 A CA 0.225 52.288 52.037 0.042 0.000 0.983 68 A CB -0.709 18.313 19.000 0.037 0.000 1.142 68 A HN -0.142 7.929 8.150 0.040 0.103 0.541 69 R N -2.254 118.279 120.500 0.055 0.000 3.822 69 R HA -0.432 3.943 4.340 0.059 0.000 0.366 69 R C -1.741 174.604 176.300 0.076 0.000 1.137 69 R CA 0.493 56.631 56.100 0.064 0.000 0.933 69 R CB -3.220 27.120 30.300 0.067 0.000 1.522 69 R HN 0.015 8.314 8.270 0.050 0.000 0.519 70 A N -2.236 120.630 122.820 0.076 0.000 2.286 70 A HA 0.153 4.595 4.320 0.094 -0.065 0.286 70 A C -0.865 176.778 177.584 0.097 0.000 1.097 70 A CA -0.705 51.387 52.037 0.091 0.000 0.821 70 A CB 1.668 20.726 19.000 0.096 0.000 1.076 70 A HN -0.805 7.273 8.150 0.069 0.113 0.490 71 Q N -0.940 118.927 119.800 0.111 0.000 2.342 71 Q HA 0.288 4.692 4.340 0.106 0.000 0.267 71 Q C -1.259 174.829 176.000 0.146 0.000 1.038 71 Q CA -1.339 54.533 55.803 0.116 0.000 0.832 71 Q CB 2.814 31.617 28.738 0.108 0.000 1.323 71 Q HN 1.040 9.244 8.270 0.116 0.135 0.448 72 G N 1.450 110.342 108.800 0.152 0.000 2.730 72 G HA2 0.431 4.666 3.960 0.245 0.000 0.291 72 G HA3 0.431 4.512 3.960 0.202 0.000 0.291 72 G C -1.878 173.136 174.900 0.190 0.000 1.456 72 G CA -0.289 44.932 45.100 0.202 0.000 0.996 72 G HN -0.016 8.352 8.290 0.131 0.000 0.528 73 S N 3.818 119.645 115.700 0.212 0.000 2.627 73 S HA 0.333 4.907 4.470 0.174 0.000 0.283 73 S C -1.171 173.523 174.600 0.157 0.000 1.127 73 S CA -1.552 56.759 58.200 0.184 0.000 0.863 73 S CB 3.656 66.967 63.200 0.186 0.000 1.121 73 S HN 0.334 8.781 8.310 0.229 0.000 0.479 74 V N 0.928 120.841 119.914 -0.002 0.000 3.096 74 V HA -0.227 3.899 4.120 0.011 0.000 0.306 74 V C -0.243 175.654 176.094 -0.328 0.000 1.088 74 V CA 1.266 63.391 62.300 -0.290 0.000 1.129 74 V CB 0.466 31.754 31.823 -0.892 0.000 1.014 74 V HN 0.151 8.368 8.190 0.045 0.000 0.486 75 A N 4.910 127.591 122.820 -0.231 0.000 3.078 75 A HA 0.226 4.550 4.320 0.006 0.000 0.279 75 A C -0.916 176.635 177.584 -0.055 0.000 1.594 75 A CA -1.312 50.696 52.037 -0.048 0.000 1.301 75 A CB -1.043 18.032 19.000 0.125 0.000 1.162 75 A HN 0.803 8.754 8.150 -0.158 0.105 0.585 76 F N 2.802 122.828 119.950 0.127 0.000 2.651 76 F HA -0.128 4.459 4.527 0.100 0.000 0.347 76 F C -0.535 175.317 175.800 0.088 0.000 1.284 76 F CA 0.701 58.760 58.000 0.099 0.000 1.175 76 F CB -1.830 37.217 39.000 0.079 0.000 1.542 76 F HN -0.179 8.090 8.300 0.010 0.036 0.661 77 D N 0.830 121.372 120.400 0.237 0.000 1.104 77 D HA -0.114 4.621 4.640 0.159 0.000 0.867 77 D C -0.842 175.571 176.300 0.188 0.000 0.379 77 D CA 0.905 55.008 54.000 0.172 0.000 1.365 77 D CB 0.733 41.606 40.800 0.121 0.000 1.172 77 D HN -0.142 8.346 8.370 0.225 0.017 0.391 78 Y N 3.066 123.394 120.300 0.047 0.000 2.833 78 Y HA -0.300 4.271 4.550 0.035 0.000 0.391 78 Y C 0.170 176.072 175.900 0.002 0.000 1.389 78 Y CA 0.564 58.679 58.100 0.025 0.000 1.817 78 Y CB -0.102 38.367 38.460 0.014 0.000 1.258 78 Y HN -0.430 8.013 8.280 0.272 0.000 0.488 79 R N 8.321 129.002 120.500 0.301 0.000 4.071 79 R HA -0.003 4.399 4.340 0.102 0.000 0.220 79 R C -1.076 175.300 176.300 0.127 0.000 1.614 79 R CA 0.321 56.512 56.100 0.151 0.000 1.505 79 R CB -1.634 28.724 30.300 0.097 0.000 1.384 79 R HN 0.299 8.720 8.270 0.252 0.000 0.758 80 K N -0.283 120.145 120.400 0.047 0.000 3.070 80 K HA 0.003 4.294 4.320 -0.049 0.000 0.218 80 K C -0.965 175.442 176.600 -0.322 0.000 2.314 80 K CA 0.440 56.688 56.287 -0.064 0.000 1.503 80 K CB 1.978 34.533 32.500 0.092 0.000 2.593 80 K HN -0.415 7.768 8.250 -0.037 0.045 0.546 81 R N 0.364 120.390 120.500 -0.790 0.000 2.553 81 R HA 0.195 4.186 4.340 -0.582 0.000 0.263 81 R C -1.403 174.515 176.300 -0.638 0.000 1.066 81 R CA -0.851 54.715 56.100 -0.891 0.000 1.135 81 R CB 0.862 30.255 30.300 -1.512 0.000 1.148 81 R HN -0.336 7.180 8.270 -1.257 0.000 0.558 82 K N 0.018 120.088 120.400 -0.551 0.000 2.385 82 K HA 0.228 4.235 4.320 -0.522 0.000 0.248 82 K C -1.299 174.902 176.600 -0.665 0.000 0.955 82 K CA -1.030 54.828 56.287 -0.714 0.000 0.816 82 K CB 2.446 34.368 32.500 -0.962 0.000 1.250 82 K HN 0.291 8.259 8.250 -0.469 0.000 0.434 83 H N -4.699 114.358 119.070 -0.022 0.000 2.702 83 H HA -0.337 4.248 4.556 0.048 0.000 0.328 83 H C -1.965 173.439 175.328 0.126 0.000 1.111 83 H CA 0.304 56.380 56.048 0.048 0.000 1.109 83 H CB -2.405 27.390 29.762 0.056 0.000 1.606 83 H HN 0.267 8.260 8.280 -0.479 0.000 0.399 84 V N -0.878 119.135 119.914 0.165 0.000 2.789 84 V HA 0.729 5.238 4.120 0.397 -0.151 0.311 84 V C -1.368 174.911 176.094 0.309 0.000 1.073 84 V CA -1.789 60.665 62.300 0.258 0.000 0.921 84 V CB 3.821 35.726 31.823 0.138 0.000 1.009 84 V HN -0.344 7.881 8.190 0.058 0.000 0.426 85 F N 3.751 123.770 119.950 0.115 0.000 2.565 85 F HA 0.463 5.000 4.527 -0.026 -0.025 0.313 85 F C -2.922 172.966 175.800 0.147 0.000 1.091 85 F CA -2.624 55.420 58.000 0.073 0.000 0.915 85 F CB 2.575 41.622 39.000 0.078 0.000 1.208 85 F HN 0.641 9.002 8.300 0.101 0.000 0.453 86 K N 2.617 123.079 120.400 0.104 0.000 2.183 86 K HA 0.514 4.945 4.320 -0.075 -0.155 0.274 86 K C -2.019 174.668 176.600 0.144 0.000 1.009 86 K CA -1.476 54.832 56.287 0.035 0.000 0.888 86 K CB 2.871 35.385 32.500 0.023 0.000 1.078 86 K HN 0.726 8.888 8.250 0.142 0.173 0.459 87 L N 8.092 129.407 121.223 0.153 0.000 2.294 87 L HA 0.677 5.311 4.340 0.249 -0.145 0.283 87 L C -2.018 174.968 176.870 0.195 0.000 1.015 87 L CA -1.415 53.579 54.840 0.256 0.000 0.831 87 L CB 2.912 45.224 42.059 0.421 0.000 1.217 87 L HN 0.709 8.983 8.230 0.074 0.000 0.420 88 G N 6.215 115.103 108.800 0.146 0.000 2.415 88 G HA2 0.628 4.791 3.960 0.055 0.000 0.317 88 G HA3 0.628 4.630 3.960 0.071 0.000 0.317 88 G C -1.448 173.516 174.900 0.106 0.000 1.152 88 G CA -1.289 43.867 45.100 0.093 0.000 0.956 88 G HN 0.812 9.091 8.290 0.151 0.101 0.458 89 L N 5.725 127.006 121.223 0.096 0.000 2.475 89 L HA 0.015 4.420 4.340 0.109 0.000 0.212 89 L C 0.928 177.826 176.870 0.047 0.000 1.204 89 L CA -0.172 54.721 54.840 0.087 0.000 0.843 89 L CB 0.616 42.739 42.059 0.106 0.000 1.360 89 L HN 0.905 9.055 8.230 0.084 0.131 0.527 90 Q N -3.312 116.518 119.800 0.051 0.000 2.396 90 Q HA -0.168 4.253 4.340 0.134 0.000 0.209 90 Q C 0.182 176.213 176.000 0.052 0.000 0.906 90 Q CA 1.695 57.554 55.803 0.093 0.000 0.927 90 Q CB 0.190 28.992 28.738 0.106 0.000 1.069 90 Q HN 0.287 8.590 8.270 0.055 0.000 0.523 91 D N -0.867 119.472 120.400 -0.102 0.000 2.340 91 D HA 0.012 4.584 4.640 -0.113 0.000 0.220 91 D C 0.082 175.863 176.300 -0.864 0.000 1.039 91 D CA -0.446 53.390 54.000 -0.272 0.000 0.866 91 D CB -0.481 40.242 40.800 -0.129 0.000 0.913 91 D HN -0.229 8.076 8.370 -0.059 0.029 0.523 92 G N -2.557 105.729 108.800 -0.858 0.000 2.132 92 G HA2 -0.375 3.222 3.960 -0.604 0.000 0.228 92 G HA3 -0.375 2.677 3.960 -1.667 -0.092 0.228 92 G C -1.296 173.332 174.900 -0.454 0.000 1.000 92 G CA 0.285 44.812 45.100 -0.954 0.000 0.693 92 G HN -0.736 7.218 8.290 -0.427 0.080 0.515 93 K N -0.546 119.681 120.400 -0.289 0.000 2.234 93 K HA 0.149 4.451 4.320 -0.358 -0.197 0.277 93 K C -1.709 174.754 176.600 -0.228 0.000 1.038 93 K CA -0.735 55.400 56.287 -0.254 0.000 0.888 93 K CB 1.570 34.036 32.500 -0.055 0.000 1.091 93 K HN -0.344 7.772 8.250 -0.223 0.000 0.467 94 E N 6.291 126.236 120.200 -0.425 0.000 2.165 94 E HA 0.875 5.391 4.350 -0.115 -0.235 0.266 94 E C -1.512 174.737 176.600 -0.585 0.000 0.889 94 E CA -1.295 54.913 56.400 -0.321 0.000 0.756 94 E CB 3.510 33.074 29.700 -0.228 0.000 1.131 94 E HN 0.245 8.169 8.360 -0.531 0.117 0.411 95 Y N 2.774 122.925 120.300 -0.249 0.000 2.524 95 Y HA 0.276 4.621 4.550 -0.553 -0.126 0.344 95 Y C -1.299 174.206 175.900 -0.658 0.000 1.012 95 Y CA -1.527 56.261 58.100 -0.520 0.000 1.068 95 Y CB 4.417 42.558 38.460 -0.531 0.000 1.249 95 Y HN 1.068 9.284 8.280 0.074 0.108 0.468 96 L N -0.584 120.192 121.223 -0.744 0.000 2.325 96 L HA 0.384 4.462 4.340 -0.436 0.000 0.281 96 L C -1.367 175.048 176.870 -0.758 0.000 1.004 96 L CA -0.893 53.587 54.840 -0.599 0.000 0.823 96 L CB 2.204 44.021 42.059 -0.404 0.000 1.236 96 L HN 0.027 7.765 8.230 -0.820 0.000 0.415 97 F N 1.670 121.345 119.950 -0.459 0.000 2.532 97 F HA 0.525 5.137 4.527 -0.133 -0.164 0.321 97 F C -1.131 174.567 175.800 -0.170 0.000 1.089 97 F CA -1.930 55.798 58.000 -0.454 0.000 0.926 97 F CB 4.113 42.451 39.000 -1.103 0.000 1.168 97 F HN 0.197 8.126 8.300 -0.619 0.000 0.459 98 Q N 3.525 123.488 119.800 0.272 0.000 2.381 98 Q HA 0.429 5.052 4.340 0.265 -0.124 0.263 98 Q C -1.426 174.756 176.000 0.303 0.000 1.030 98 Q CA -1.686 54.266 55.803 0.248 0.000 0.772 98 Q CB 2.469 31.257 28.738 0.084 0.000 1.232 98 Q HN 0.380 8.927 8.270 0.301 -0.097 0.476 99 A N 8.513 131.569 122.820 0.392 0.000 2.310 99 A HA 0.012 4.545 4.320 0.356 0.000 0.260 99 A C -1.068 176.646 177.584 0.216 0.000 1.112 99 A CA 0.028 52.267 52.037 0.337 0.000 0.804 99 A CB 0.937 20.138 19.000 0.334 0.000 1.081 99 A HN 0.549 8.978 8.150 0.465 0.000 0.499 100 K N -3.502 116.975 120.400 0.128 0.000 2.228 100 K HA -0.167 4.196 4.320 0.071 0.000 0.202 100 K C -0.885 175.590 176.600 -0.208 0.000 1.051 100 K CA 1.475 57.778 56.287 0.027 0.000 0.960 100 K CB 0.004 32.526 32.500 0.038 0.000 0.743 100 K HN 0.196 8.539 8.250 0.154 0.000 0.458 101 D N -3.989 116.209 120.400 -0.337 0.000 2.779 101 D HA 0.074 3.422 4.640 -2.153 0.000 0.331 101 D C -0.517 175.557 176.300 -0.376 0.000 1.331 101 D CA -0.819 52.679 54.000 -0.836 0.000 0.866 101 D CB 2.627 43.177 40.800 -0.417 0.000 1.409 101 D HN -0.964 7.317 8.370 -0.115 0.019 0.486 102 E N -0.494 119.575 120.200 -0.217 0.000 2.209 102 E HA -0.351 4.099 4.350 0.166 0.000 0.196 102 E C 1.586 178.186 176.600 0.001 0.000 0.993 102 E CA 3.774 60.206 56.400 0.052 0.000 0.819 102 E CB 0.083 29.844 29.700 0.102 0.000 0.745 102 E HN 0.392 8.584 8.360 -0.281 0.000 0.477 103 A N -0.155 122.635 122.820 -0.050 0.000 1.821 103 A HA -0.193 4.103 4.320 -0.041 0.000 0.215 103 A C 1.487 179.040 177.584 -0.051 0.000 1.214 103 A CA 2.929 54.936 52.037 -0.051 0.000 0.608 103 A CB -0.837 18.125 19.000 -0.064 0.000 0.862 103 A HN -0.077 7.994 8.150 -0.093 0.023 0.448 104 E N -0.096 120.081 120.200 -0.038 0.000 2.108 104 E HA -0.434 3.860 4.350 -0.092 0.000 0.203 104 E C 2.231 178.893 176.600 0.104 0.000 1.022 104 E CA 3.398 59.805 56.400 0.013 0.000 0.823 104 E CB -0.534 29.230 29.700 0.106 0.000 0.744 104 E HN 0.166 8.495 8.360 -0.052 0.000 0.456 105 M N -1.290 118.365 119.600 0.092 0.000 2.091 105 M HA -0.426 4.013 4.480 -0.068 0.000 0.259 105 M C 1.628 177.849 176.300 -0.133 0.000 1.076 105 M CA 4.429 59.724 55.300 -0.008 0.000 1.111 105 M CB 0.063 32.728 32.600 0.109 0.000 1.291 105 M HN -0.124 8.215 8.290 0.075 -0.004 0.417 106 S N -0.927 114.739 115.700 -0.056 0.000 2.381 106 S HA -0.424 4.014 4.470 -0.053 0.000 0.230 106 S C 2.606 177.153 174.600 -0.088 0.000 1.052 106 S CA 3.440 61.607 58.200 -0.056 0.000 1.068 106 S CB -0.595 62.596 63.200 -0.016 0.000 0.918 106 S HN -0.069 8.130 8.310 -0.008 0.107 0.448 107 S N 2.268 117.904 115.700 -0.108 0.000 2.359 107 S HA -0.337 4.054 4.470 -0.133 0.000 0.222 107 S C 2.178 176.664 174.600 -0.190 0.000 1.038 107 S CA 3.963 62.063 58.200 -0.166 0.000 1.051 107 S CB -0.248 62.812 63.200 -0.233 0.000 0.944 107 S HN 0.330 8.476 8.310 -0.093 0.108 0.433 108 W N 1.779 122.903 121.300 -0.293 0.000 2.289 108 W HA -0.395 4.102 4.660 -0.272 0.000 0.331 108 W C 2.736 179.059 176.519 -0.327 0.000 1.283 108 W CA 3.362 60.481 57.345 -0.376 0.000 1.252 108 W CB -0.285 28.776 29.460 -0.665 0.000 1.153 108 W HN 0.288 8.288 8.180 -0.119 0.109 0.467 109 L N -2.810 118.333 121.223 -0.133 0.000 2.010 109 L HA -0.598 3.733 4.340 -0.016 0.000 0.219 109 L C 2.391 179.253 176.870 -0.014 0.000 1.077 109 L CA 3.671 58.473 54.840 -0.064 0.000 0.773 109 L CB -1.227 40.792 42.059 -0.066 0.000 0.892 109 L HN -0.118 7.943 8.230 -0.282 0.000 0.436 110 R N -1.459 119.016 120.500 -0.042 0.000 2.139 110 R HA -0.380 3.949 4.340 -0.017 0.000 0.243 110 R C 2.598 178.872 176.300 -0.044 0.000 1.145 110 R CA 3.576 59.652 56.100 -0.039 0.000 0.976 110 R CB -0.204 30.059 30.300 -0.061 0.000 0.866 110 R HN 0.147 8.319 8.270 -0.065 0.059 0.449 111 V N 0.078 119.954 119.914 -0.064 0.000 2.300 111 V HA -0.293 3.779 4.120 -0.080 0.000 0.241 111 V C 1.834 177.932 176.094 0.008 0.000 1.034 111 V CA 2.543 64.801 62.300 -0.069 0.000 1.021 111 V CB -0.345 31.370 31.823 -0.180 0.000 0.662 111 V HN -0.041 7.860 8.190 -0.078 0.242 0.458 112 V N -0.092 119.870 119.914 0.080 0.000 2.370 112 V HA -0.567 3.614 4.120 0.103 0.000 0.252 112 V C 2.305 178.437 176.094 0.064 0.000 1.068 112 V CA 4.091 66.453 62.300 0.103 0.000 1.061 112 V CB -1.163 30.749 31.823 0.148 0.000 0.656 112 V HN 0.892 9.028 8.190 0.121 0.127 0.455 113 N N -1.026 117.703 118.700 0.048 0.000 2.216 113 N HA -0.298 4.475 4.740 0.054 0.000 0.183 113 N C 1.528 177.052 175.510 0.024 0.000 1.017 113 N CA 3.456 56.531 53.050 0.041 0.000 0.861 113 N CB -0.137 38.371 38.487 0.035 0.000 0.986 113 N HN 0.733 9.013 8.380 0.040 0.124 0.428 114 A N -0.686 122.139 122.820 0.007 0.000 2.119 114 A HA -0.112 4.207 4.320 -0.001 0.000 0.217 114 A C 1.238 178.821 177.584 -0.001 0.000 1.153 114 A CA 2.307 54.342 52.037 -0.005 0.000 0.692 114 A CB -0.735 18.250 19.000 -0.025 0.000 0.799 114 A HN 0.096 8.122 8.150 0.001 0.125 0.458 115 A N -1.100 121.726 122.820 0.009 0.000 1.924 115 A HA -0.135 4.186 4.320 0.001 0.000 0.211 115 A C 1.403 178.999 177.584 0.020 0.000 1.198 115 A CA 2.275 54.318 52.037 0.011 0.000 0.657 115 A CB 0.036 19.044 19.000 0.015 0.000 0.852 115 A HN -0.104 7.876 8.150 0.018 0.181 0.454 116 I N 0.583 121.172 120.570 0.032 0.000 2.099 116 I HA -0.448 3.993 4.170 0.038 -0.248 0.239 116 I C 2.347 178.483 176.117 0.031 0.000 1.066 116 I CA 3.931 65.254 61.300 0.038 0.000 1.324 116 I CB 0.049 38.081 38.000 0.053 0.000 1.037 116 I HN 0.244 8.366 8.210 0.038 0.110 0.401 117 A N -2.882 119.955 122.820 0.028 0.000 1.849 117 A HA -0.410 3.925 4.320 0.026 0.000 0.217 117 A C 1.946 179.540 177.584 0.017 0.000 1.202 117 A CA 2.899 54.949 52.037 0.023 0.000 0.629 117 A CB -0.746 18.266 19.000 0.019 0.000 0.834 117 A HN -0.345 7.822 8.150 0.029 0.000 0.447 118 S N -1.009 114.698 115.700 0.012 0.000 2.369 118 S HA -0.360 4.114 4.470 0.006 0.000 0.225 118 S C 0.976 175.582 174.600 0.010 0.000 1.043 118 S CA 2.874 61.079 58.200 0.007 0.000 1.074 118 S CB 0.599 63.800 63.200 0.001 0.000 0.962 118 S HN -0.500 7.816 8.310 0.010 0.000 0.433 119 G N -0.836 107.971 108.800 0.013 0.000 2.662 119 G HA2 -0.121 3.850 3.960 0.019 0.000 0.686 119 G HA3 -0.121 3.848 3.960 0.016 0.000 0.686 119 G C -3.117 171.789 174.900 0.011 0.000 1.271 119 G CA -0.634 44.475 45.100 0.015 0.000 0.816 119 G HN -0.008 8.170 8.290 0.013 0.120 0.608 120 P HA 0.346 5.025 4.420 0.005 -0.256 0.249 120 P C -0.927 176.378 177.300 0.009 0.000 1.737 120 P CA -1.017 62.088 63.100 0.009 0.000 1.128 120 P CB -0.748 30.958 31.700 0.010 0.000 1.942 121 S N 3.570 119.273 115.700 0.006 0.000 2.533 121 S HA -0.071 4.403 4.470 0.008 0.000 0.282 121 S C -0.486 174.117 174.600 0.006 0.000 1.304 121 S CA 1.343 59.546 58.200 0.006 0.000 1.063 121 S CB 0.344 63.546 63.200 0.003 0.000 0.881 121 S HN -0.185 8.096 8.310 0.004 0.031 0.493 122 S N 3.089 118.793 115.700 0.007 0.000 2.627 122 S HA 0.488 4.962 4.470 0.007 0.000 0.283 122 S C -0.697 173.907 174.600 0.007 0.000 1.127 122 S CA -0.723 57.481 58.200 0.007 0.000 0.863 122 S CB 2.550 65.755 63.200 0.009 0.000 1.121 122 S HN 0.066 8.381 8.310 0.008 0.000 0.479 123 G N 0.000 108.804 108.800 0.007 0.000 5.446 123 G HA2 0.000 nan 3.960 nan 0.000 0.244 123 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 123 G CA 0.000 45.104 45.100 0.006 0.000 0.502 123 G HN 0.000 8.294 8.290 0.007 0.000 0.925