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 1v3f_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGLHR IVDKMHDTST GIRPSPNMEQ GSTYKKTFLG SSLVDWLISS DATA SEQUENCE NFAASRLEAV TLASMLMEEN FLRPVGVRSM GAIRSGDLAE QFLDDSTALY DATA SEQUENCE TFAESYKKKV SSKESGPSSG 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 3.969 3.960 0.016 0.000 0.244 1 G C 0.000 174.915 174.900 0.024 0.000 0.946 1 G CA 0.000 45.113 45.100 0.022 0.000 0.502 2 S N 1.484 117.197 115.700 0.021 0.000 3.367 2 S HA -0.130 4.350 4.470 0.017 0.000 0.479 2 S C -1.121 173.498 174.600 0.031 0.000 0.735 2 S CA -0.035 58.177 58.200 0.020 0.000 1.365 2 S CB 0.525 63.733 63.200 0.013 0.000 1.037 2 S HN -0.094 8.227 8.310 0.017 0.000 0.752 3 S N 2.675 118.397 115.700 0.037 0.000 2.448 3 S HA 0.163 4.676 4.470 0.071 0.000 0.320 3 S C 0.310 174.939 174.600 0.047 0.000 1.071 3 S CA -0.273 57.962 58.200 0.058 0.000 1.113 3 S CB 0.525 63.766 63.200 0.068 0.000 0.972 3 S HN 0.015 8.342 8.310 0.028 0.000 0.465 4 G N 4.052 112.882 108.800 0.050 0.000 4.649 4 G HA2 0.343 4.321 3.960 0.031 0.000 0.312 4 G HA3 0.343 4.318 3.960 0.025 0.000 0.312 4 G C -1.434 173.503 174.900 0.062 0.000 1.403 4 G CA -0.391 44.732 45.100 0.039 0.000 1.248 4 G HN 0.464 8.785 8.290 0.053 0.000 0.581 5 S N -0.608 115.140 115.700 0.080 0.000 4.772 5 S HA -0.021 4.500 4.470 0.086 0.000 0.177 5 S C 0.479 175.117 174.600 0.063 0.000 1.117 5 S CA -0.198 58.065 58.200 0.105 0.000 1.250 5 S CB 1.091 64.419 63.200 0.215 0.000 1.749 5 S HN -0.637 7.671 8.310 0.069 0.043 0.589 6 S N 2.217 117.953 115.700 0.059 0.000 1.552 6 S HA -0.390 4.054 4.470 -0.043 0.000 0.237 6 S C 1.281 175.876 174.600 -0.007 0.000 0.756 6 S CA 2.042 60.240 58.200 -0.003 0.000 1.349 6 S CB -1.072 62.122 63.200 -0.010 0.000 1.675 6 S HN 0.323 8.687 8.310 0.090 0.000 0.517 7 G N -1.441 107.357 108.800 -0.002 0.000 2.524 7 G HA2 0.057 3.989 3.960 -0.047 0.000 0.210 7 G HA3 0.057 3.980 3.960 -0.062 0.000 0.210 7 G C 0.495 175.349 174.900 -0.077 0.000 1.187 7 G CA 0.861 45.934 45.100 -0.045 0.000 0.825 7 G HN 0.201 8.418 8.290 0.006 0.076 0.558 8 L N 0.259 121.450 121.223 -0.053 0.000 2.171 8 L HA -0.566 3.650 4.340 -0.206 0.000 0.216 8 L C 1.405 178.187 176.870 -0.146 0.000 1.084 8 L CA 2.725 57.511 54.840 -0.090 0.000 0.771 8 L CB -0.579 41.530 42.059 0.083 0.000 0.890 8 L HN -0.127 8.095 8.230 -0.013 0.000 0.437 9 H N -0.472 118.529 119.070 -0.115 0.000 2.289 9 H HA -0.448 3.999 4.556 -0.181 0.000 0.296 9 H C 1.461 176.691 175.328 -0.162 0.000 1.091 9 H CA 3.873 59.850 56.048 -0.118 0.000 1.274 9 H CB -0.008 29.752 29.762 -0.002 0.000 1.364 9 H HN 0.255 8.616 8.280 0.162 0.016 0.490 10 R N -2.739 117.871 120.500 0.183 0.000 2.193 10 R HA -0.209 4.277 4.340 0.242 0.000 0.229 10 R C 2.239 178.485 176.300 -0.090 0.000 1.110 10 R CA 2.637 58.799 56.100 0.104 0.000 0.988 10 R CB -1.096 29.243 30.300 0.066 0.000 0.871 10 R HN 0.194 8.483 8.270 0.161 0.077 0.458 11 I N -0.682 119.708 120.570 -0.300 0.000 2.400 11 I HA -0.324 3.612 4.170 -0.391 0.000 0.248 11 I C 1.419 177.432 176.117 -0.174 0.000 1.109 11 I CA 3.324 64.396 61.300 -0.379 0.000 1.425 11 I CB 0.150 37.782 38.000 -0.614 0.000 1.094 11 I HN -0.781 7.067 8.210 -0.289 0.189 0.425 12 V N 2.085 121.734 119.914 -0.443 0.000 2.295 12 V HA -0.676 3.035 4.120 -0.681 0.000 0.246 12 V C 1.652 177.499 176.094 -0.411 0.000 1.049 12 V CA 5.217 67.113 62.300 -0.674 0.000 1.024 12 V CB -0.400 30.676 31.823 -1.245 0.000 0.648 12 V HN 0.596 8.295 8.190 -0.506 0.187 0.447 13 D N -1.533 118.715 120.400 -0.254 0.000 2.149 13 D HA -0.321 4.327 4.640 0.012 0.000 0.194 13 D C 1.953 178.273 176.300 0.033 0.000 1.001 13 D CA 3.411 57.370 54.000 -0.069 0.000 0.849 13 D CB -0.621 40.141 40.800 -0.064 0.000 0.939 13 D HN 0.160 8.329 8.370 -0.335 0.000 0.449 14 K N -1.656 118.805 120.400 0.102 0.000 2.001 14 K HA -0.280 4.172 4.320 0.219 0.000 0.208 14 K C 2.745 179.471 176.600 0.210 0.000 1.048 14 K CA 2.890 59.342 56.287 0.275 0.000 0.932 14 K CB 0.103 32.925 32.500 0.537 0.000 0.715 14 K HN -0.882 7.329 8.250 0.087 0.091 0.437 15 M N -1.963 117.638 119.600 0.002 0.000 2.202 15 M HA -0.308 4.000 4.480 -0.421 -0.080 0.262 15 M C 2.010 178.162 176.300 -0.246 0.000 1.063 15 M CA 3.220 58.330 55.300 -0.317 0.000 1.097 15 M CB -0.572 31.728 32.600 -0.500 0.000 1.382 15 M HN -0.218 8.018 8.290 0.007 0.058 0.413 16 H N -3.708 115.198 119.070 -0.274 0.000 2.518 16 H HA -0.075 4.221 4.556 -0.433 0.000 0.289 16 H C 0.031 175.298 175.328 -0.101 0.000 1.051 16 H CA 2.166 58.051 56.048 -0.270 0.000 1.280 16 H CB 0.201 29.821 29.762 -0.236 0.000 1.380 16 H HN -0.005 7.923 8.280 -0.238 0.209 0.566 17 D N -2.984 117.462 120.400 0.077 0.000 2.294 17 D HA 0.113 4.798 4.640 0.075 0.000 0.250 17 D C 0.114 176.463 176.300 0.082 0.000 1.058 17 D CA -0.349 53.703 54.000 0.085 0.000 0.950 17 D CB 2.185 43.047 40.800 0.105 0.000 1.158 17 D HN -0.203 8.018 8.370 0.069 0.190 0.453 18 T N 1.994 116.596 114.554 0.080 0.000 2.990 18 T HA 0.311 4.877 4.350 0.071 -0.173 0.249 18 T C 0.973 175.722 174.700 0.082 0.000 1.039 18 T CA 0.330 62.476 62.100 0.075 0.000 1.036 18 T CB 0.640 69.548 68.868 0.068 0.000 0.994 18 T HN 0.069 8.353 8.240 0.073 0.000 0.489 19 S N 2.117 117.865 115.700 0.080 0.000 2.326 19 S HA 0.010 4.519 4.470 0.065 0.000 0.211 19 S C 0.884 175.543 174.600 0.099 0.000 1.031 19 S CA 2.757 61.002 58.200 0.075 0.000 0.985 19 S CB 0.267 63.502 63.200 0.058 0.000 0.961 19 S HN 0.199 8.950 8.310 0.076 -0.396 0.436 20 T N -6.457 108.165 114.554 0.114 0.000 3.065 20 T HA 0.084 4.498 4.350 0.106 0.000 0.252 20 T C 0.424 175.306 174.700 0.303 0.000 1.099 20 T CA -0.461 61.721 62.100 0.136 0.000 1.063 20 T CB 0.423 69.337 68.868 0.078 0.000 0.948 20 T HN -0.460 7.842 8.240 0.103 0.000 0.506 21 G N 1.596 110.576 108.800 0.299 0.000 2.516 21 G HA2 -0.011 4.381 3.960 0.714 0.000 0.276 21 G HA3 -0.011 4.320 3.960 0.180 -0.262 0.276 21 G C -0.820 174.229 174.900 0.250 0.000 1.390 21 G CA -1.251 44.073 45.100 0.374 0.000 1.050 21 G HN -0.816 7.552 8.290 0.192 0.038 0.519 22 I N -0.952 119.411 120.570 -0.345 0.000 3.378 22 I HA -0.068 3.765 4.170 -0.562 0.000 0.284 22 I C -1.440 174.572 176.117 -0.175 0.000 1.157 22 I CA 0.091 61.041 61.300 -0.584 0.000 1.193 22 I CB 1.695 39.049 38.000 -1.077 0.000 1.461 22 I HN 0.142 8.066 8.210 -0.477 0.000 0.674 23 R N 1.289 121.702 120.500 -0.145 0.000 2.921 23 R HA 0.351 4.690 4.340 -0.001 0.000 0.269 23 R C -2.696 173.610 176.300 0.009 0.000 1.696 23 R CA -2.391 53.696 56.100 -0.021 0.000 1.161 23 R CB 0.991 31.308 30.300 0.028 0.000 1.337 23 R HN 0.225 8.369 8.270 -0.210 0.000 0.496 24 P HA 0.017 4.591 4.420 0.132 -0.075 0.276 24 P C -1.253 176.086 177.300 0.064 0.000 1.261 24 P CA -1.039 62.111 63.100 0.083 0.000 0.800 24 P CB 1.067 32.817 31.700 0.082 0.000 1.066 25 S N -2.816 112.919 115.700 0.058 0.000 2.683 25 S HA 0.189 4.690 4.470 0.052 0.000 0.278 25 S C -2.745 171.883 174.600 0.048 0.000 1.059 25 S CA -0.535 57.696 58.200 0.050 0.000 0.847 25 S CB 1.565 64.793 63.200 0.048 0.000 1.078 25 S HN 0.823 9.067 8.310 0.053 0.098 0.456 26 P HA 0.439 5.052 4.420 0.107 -0.130 0.276 26 P C -1.356 175.982 177.300 0.064 0.000 1.243 26 P CA -0.255 62.891 63.100 0.076 0.000 0.768 26 P CB 0.207 31.944 31.700 0.062 0.000 0.856 27 N N 3.123 121.869 118.700 0.076 0.000 2.397 27 N HA 0.041 4.804 4.740 0.038 0.000 0.190 27 N C -0.404 175.148 175.510 0.072 0.000 1.099 27 N CA -0.461 52.617 53.050 0.048 0.000 0.876 27 N CB 1.241 39.730 38.487 0.003 0.000 1.143 27 N HN 0.228 8.675 8.380 0.112 0.000 0.468 28 M N -1.359 118.334 119.600 0.156 0.000 2.981 28 M HA -0.305 4.347 4.480 0.286 0.000 0.176 28 M C -0.099 176.270 176.300 0.114 0.000 1.201 28 M CA 0.614 56.013 55.300 0.164 0.000 0.743 28 M CB -1.889 30.753 32.600 0.069 0.000 1.223 28 M HN 0.057 8.497 8.290 0.250 0.000 0.747 29 E N 0.854 121.127 120.200 0.123 0.000 2.001 29 E HA -0.178 4.177 4.350 0.008 0.000 0.195 29 E C 0.622 177.253 176.600 0.052 0.000 1.002 29 E CA 2.871 59.292 56.400 0.035 0.000 0.819 29 E CB 0.310 29.977 29.700 -0.054 0.000 0.769 29 E HN 0.173 8.635 8.360 0.171 0.000 0.454 30 Q N -0.930 118.928 119.800 0.097 0.000 3.557 30 Q HA 0.121 4.485 4.340 0.040 0.000 0.264 30 Q C -1.424 174.621 176.000 0.075 0.000 0.850 30 Q CA -0.215 55.624 55.803 0.061 0.000 0.833 30 Q CB -0.379 28.375 28.738 0.027 0.000 1.505 30 Q HN -0.018 8.358 8.270 0.177 0.000 0.402 31 G N 0.912 109.744 108.800 0.054 0.000 2.479 31 G HA2 -0.266 3.669 3.960 -0.041 0.000 0.686 31 G HA3 -0.266 3.683 3.960 -0.018 0.000 0.686 31 G C -1.486 173.320 174.900 -0.156 0.000 1.295 31 G CA -0.895 44.191 45.100 -0.023 0.000 0.922 31 G HN -0.384 7.938 8.290 0.054 0.000 0.582 32 S N -3.533 111.997 115.700 -0.282 0.000 3.410 32 S HA -0.286 3.964 4.470 -0.367 0.000 0.640 32 S C -0.052 174.228 174.600 -0.533 0.000 2.552 32 S CA 1.151 59.018 58.200 -0.555 0.000 2.728 32 S CB 0.320 62.852 63.200 -1.114 0.000 0.329 32 S HN 0.065 8.263 8.310 -0.186 0.000 1.792 33 T N 1.052 115.273 114.554 -0.555 0.000 3.019 33 T HA 0.053 4.315 4.350 -0.147 0.000 0.247 33 T C -1.053 173.578 174.700 -0.116 0.000 0.992 33 T CA 1.063 63.013 62.100 -0.250 0.000 1.036 33 T CB 1.009 69.794 68.868 -0.138 0.000 1.063 33 T HN 0.085 7.968 8.240 -0.596 0.000 0.476 34 Y N -1.459 118.817 120.300 -0.040 0.000 2.852 34 Y HA -0.371 4.146 4.550 -0.054 0.000 0.103 34 Y C -1.598 174.279 175.900 -0.039 0.000 1.903 34 Y CA -0.174 57.895 58.100 -0.053 0.000 1.090 34 Y CB -2.106 36.307 38.460 -0.077 0.000 1.730 34 Y HN -0.325 7.650 8.280 -0.507 0.000 0.315 35 K N 3.588 124.041 120.400 0.088 0.000 2.227 35 K HA -0.027 4.330 4.320 0.062 0.000 0.280 35 K C 0.192 176.831 176.600 0.065 0.000 1.041 35 K CA -0.396 55.929 56.287 0.063 0.000 0.905 35 K CB 0.671 33.195 32.500 0.040 0.000 1.068 35 K HN 0.173 8.462 8.250 0.065 0.000 0.470 36 K N 2.496 122.932 120.400 0.060 0.000 3.315 36 K HA -0.340 4.019 4.320 0.065 0.000 0.270 36 K C -2.388 174.215 176.600 0.006 0.000 1.139 36 K CA 0.561 56.882 56.287 0.057 0.000 0.806 36 K CB -1.112 31.444 32.500 0.093 0.000 1.300 36 K HN 0.684 8.970 8.250 0.059 0.000 0.475 37 T N -6.258 108.290 114.554 -0.010 0.000 2.912 37 T HA 0.663 5.021 4.350 -0.239 -0.151 0.299 37 T C -1.159 173.502 174.700 -0.065 0.000 1.052 37 T CA -2.230 59.789 62.100 -0.134 0.000 0.996 37 T CB 2.305 71.074 68.868 -0.165 0.000 1.070 37 T HN -0.625 7.704 8.240 0.022 -0.075 0.465 38 F N 1.060 120.935 119.950 -0.126 0.000 2.520 38 F HA 0.587 5.073 4.527 -0.069 0.000 0.322 38 F C -1.823 173.967 175.800 -0.016 0.000 1.103 38 F CA -2.235 55.714 58.000 -0.085 0.000 0.926 38 F CB 2.377 41.290 39.000 -0.145 0.000 1.154 38 F HN 0.258 7.983 8.300 -0.957 0.000 0.453 39 L N 0.997 122.294 121.223 0.123 0.000 2.483 39 L HA -0.007 4.483 4.340 -0.045 -0.177 0.276 39 L C 1.939 178.955 176.870 0.243 0.000 1.213 39 L CA 0.028 54.916 54.840 0.079 0.000 0.843 39 L CB -0.008 42.087 42.059 0.060 0.000 1.107 39 L HN 0.373 8.687 8.230 0.139 0.000 0.487 40 G N 1.952 110.861 108.800 0.182 0.000 2.469 40 G HA2 -0.489 3.722 3.960 0.417 0.000 0.219 40 G HA3 -0.489 3.505 3.960 0.057 0.000 0.219 40 G C 1.560 176.669 174.900 0.349 0.000 1.150 40 G CA 2.439 47.697 45.100 0.263 0.000 0.763 40 G HN 1.205 9.404 8.290 0.052 0.121 0.561 41 S N 1.656 117.485 115.700 0.215 0.000 2.382 41 S HA -0.204 4.580 4.470 0.207 -0.190 0.228 41 S C 2.235 176.956 174.600 0.203 0.000 1.027 41 S CA 2.730 61.044 58.200 0.189 0.000 0.991 41 S CB -0.625 62.646 63.200 0.119 0.000 0.823 41 S HN 0.608 8.913 8.310 0.145 0.092 0.469 42 S N 2.386 118.216 115.700 0.217 0.000 2.370 42 S HA -0.246 4.323 4.470 0.166 0.000 0.226 42 S C 2.290 177.019 174.600 0.215 0.000 1.033 42 S CA 3.415 61.737 58.200 0.204 0.000 1.011 42 S CB -0.570 62.755 63.200 0.207 0.000 0.852 42 S HN 0.028 8.352 8.310 0.217 0.116 0.457 43 L N 2.349 123.732 121.223 0.266 0.000 2.007 43 L HA -0.215 4.110 4.340 -0.026 0.000 0.205 43 L C 1.211 178.218 176.870 0.228 0.000 1.073 43 L CA 2.611 57.542 54.840 0.152 0.000 0.744 43 L CB -0.549 41.629 42.059 0.198 0.000 0.898 43 L HN -0.494 7.885 8.230 0.406 0.095 0.435 44 V N 0.581 120.625 119.914 0.217 0.000 2.220 44 V HA -0.615 3.555 4.120 0.085 0.000 0.250 44 V C 2.185 178.365 176.094 0.143 0.000 1.056 44 V CA 4.553 66.945 62.300 0.152 0.000 1.016 44 V CB -1.351 30.579 31.823 0.179 0.000 0.639 44 V HN 0.139 8.509 8.190 0.300 0.000 0.446 45 D N -1.084 119.405 120.400 0.148 0.000 2.133 45 D HA -0.347 4.331 4.640 0.064 0.000 0.195 45 D C 1.945 178.308 176.300 0.105 0.000 0.997 45 D CA 3.842 57.905 54.000 0.104 0.000 0.840 45 D CB 0.108 40.971 40.800 0.106 0.000 0.947 45 D HN 0.108 8.467 8.370 0.165 0.110 0.452 46 W N 1.769 123.058 121.300 -0.018 0.000 2.322 46 W HA -0.465 4.162 4.660 -0.055 0.000 0.326 46 W C 1.632 178.122 176.519 -0.047 0.000 1.224 46 W CA 4.888 62.206 57.345 -0.046 0.000 1.257 46 W CB -0.069 29.352 29.460 -0.065 0.000 1.174 46 W HN -0.329 7.864 8.180 0.329 0.184 0.460 47 L N -2.221 119.190 121.223 0.313 0.000 2.054 47 L HA -0.683 3.794 4.340 0.227 0.000 0.220 47 L C 2.184 178.982 176.870 -0.119 0.000 1.081 47 L CA 3.727 58.672 54.840 0.175 0.000 0.780 47 L CB -0.421 41.796 42.059 0.263 0.000 0.893 47 L HN 0.650 9.106 8.230 0.558 0.108 0.438 48 I N -1.596 118.927 120.570 -0.078 0.000 2.133 48 I HA -0.497 3.781 4.170 -0.099 -0.168 0.238 48 I C 3.258 179.227 176.117 -0.248 0.000 1.074 48 I CA 3.793 65.021 61.300 -0.120 0.000 1.342 48 I CB -0.102 37.868 38.000 -0.048 0.000 1.053 48 I HN 0.239 8.386 8.210 0.005 0.066 0.404 49 S N 0.371 115.915 115.700 -0.260 0.000 2.420 49 S HA -0.331 4.002 4.470 -0.228 0.000 0.237 49 S C 1.983 176.265 174.600 -0.530 0.000 1.023 49 S CA 3.132 61.143 58.200 -0.315 0.000 0.991 49 S CB 0.039 63.090 63.200 -0.247 0.000 0.792 49 S HN 0.704 8.730 8.310 -0.177 0.178 0.488 50 S N 0.099 115.294 115.700 -0.841 0.000 2.522 50 S HA -0.031 3.810 4.470 -1.048 0.000 0.227 50 S C -0.124 173.774 174.600 -1.170 0.000 0.986 50 S CA 2.652 60.077 58.200 -1.292 0.000 0.929 50 S CB 0.716 62.618 63.200 -2.164 0.000 0.769 50 S HN 0.349 7.936 8.310 -0.801 0.242 0.529 51 N N -1.444 116.837 118.700 -0.698 0.000 2.937 51 N HA -0.337 4.299 4.740 -0.267 -0.056 0.248 51 N C -0.601 174.760 175.510 -0.248 0.000 1.069 51 N CA 1.671 54.478 53.050 -0.405 0.000 0.822 51 N CB -2.199 36.077 38.487 -0.351 0.000 1.122 51 N HN 0.356 8.194 8.380 -0.545 0.216 0.554 52 F N -3.991 115.857 119.950 -0.171 0.000 2.698 52 F HA 0.009 4.477 4.527 -0.099 0.000 0.295 52 F C -0.254 175.498 175.800 -0.080 0.000 1.124 52 F CA 0.377 58.305 58.000 -0.119 0.000 1.426 52 F CB 0.518 39.438 39.000 -0.132 0.000 1.120 52 F HN 0.179 8.199 8.300 -0.420 0.028 0.583 53 A N -3.104 119.758 122.820 0.070 0.000 2.515 53 A HA 0.342 4.802 4.320 0.041 -0.115 0.296 53 A C -1.596 175.984 177.584 -0.007 0.000 1.094 53 A CA -1.543 50.514 52.037 0.033 0.000 0.718 53 A CB 2.671 21.692 19.000 0.035 0.000 1.307 53 A HN -0.812 7.304 8.150 -0.010 0.028 0.408 54 A N -1.165 121.653 122.820 -0.002 0.000 1.973 54 A HA 0.119 4.425 4.320 -0.023 0.000 0.210 54 A C -0.475 177.105 177.584 -0.008 0.000 1.200 54 A CA 1.228 53.259 52.037 -0.011 0.000 0.707 54 A CB 1.025 20.021 19.000 -0.006 0.000 0.862 54 A HN 0.284 8.733 8.150 0.006 -0.295 0.461 55 S N -4.194 111.508 115.700 0.002 0.000 2.618 55 S HA 0.218 4.692 4.470 0.005 0.000 0.277 55 S C 0.897 175.508 174.600 0.019 0.000 1.138 55 S CA -1.643 56.562 58.200 0.009 0.000 0.844 55 S CB 1.616 64.822 63.200 0.011 0.000 1.127 55 S HN -0.572 7.742 8.310 0.006 0.000 0.474 56 R N 3.909 124.426 120.500 0.029 0.000 2.178 56 R HA -0.350 4.021 4.340 0.051 0.000 0.257 56 R C 1.925 178.252 176.300 0.044 0.000 1.163 56 R CA 3.771 59.900 56.100 0.047 0.000 0.981 56 R CB -0.630 29.706 30.300 0.059 0.000 0.878 56 R HN 0.480 8.766 8.270 0.027 0.000 0.454 57 L N 0.298 121.542 121.223 0.035 0.000 1.943 57 L HA -0.416 3.949 4.340 0.042 0.000 0.215 57 L C 1.151 178.029 176.870 0.013 0.000 1.074 57 L CA 4.384 59.242 54.840 0.030 0.000 0.759 57 L CB -1.191 40.883 42.059 0.026 0.000 0.888 57 L HN 0.194 8.429 8.230 0.031 0.013 0.433 58 E N -1.933 118.273 120.200 0.011 0.000 2.208 58 E HA -0.435 3.916 4.350 0.002 0.000 0.202 58 E C 2.190 178.787 176.600 -0.006 0.000 1.014 58 E CA 3.639 60.042 56.400 0.005 0.000 0.819 58 E CB -0.283 29.424 29.700 0.011 0.000 0.735 58 E HN 0.521 8.889 8.360 0.013 0.000 0.469 59 A N -0.670 122.149 122.820 -0.003 0.000 1.898 59 A HA -0.225 4.093 4.320 -0.004 0.000 0.214 59 A C 1.665 179.175 177.584 -0.122 0.000 1.183 59 A CA 3.183 55.208 52.037 -0.021 0.000 0.622 59 A CB -0.372 18.641 19.000 0.022 0.000 0.824 59 A HN -0.190 7.845 8.150 0.010 0.121 0.444 60 V N 0.055 119.925 119.914 -0.073 0.000 2.324 60 V HA -0.632 3.359 4.120 -0.215 0.000 0.250 60 V C 2.220 178.197 176.094 -0.196 0.000 1.060 60 V CA 4.857 67.096 62.300 -0.102 0.000 1.042 60 V CB -0.298 31.575 31.823 0.083 0.000 0.650 60 V HN 0.837 8.811 8.190 -0.005 0.213 0.450 61 T N 1.149 115.647 114.554 -0.094 0.000 2.812 61 T HA -0.201 4.115 4.350 -0.058 0.000 0.264 61 T C 2.051 176.681 174.700 -0.116 0.000 1.042 61 T CA 4.380 66.435 62.100 -0.075 0.000 1.140 61 T CB -0.165 68.687 68.868 -0.026 0.000 0.870 61 T HN 0.180 8.394 8.240 -0.050 -0.004 0.445 62 L N 0.505 121.659 121.223 -0.116 0.000 2.079 62 L HA -0.426 3.872 4.340 -0.070 0.000 0.210 62 L C 1.451 178.214 176.870 -0.179 0.000 1.081 62 L CA 3.659 58.438 54.840 -0.102 0.000 0.752 62 L CB -0.423 41.609 42.059 -0.045 0.000 0.896 62 L HN -0.255 7.743 8.230 -0.093 0.176 0.433 63 A N -1.331 121.263 122.820 -0.377 0.000 1.855 63 A HA -0.423 3.659 4.320 -0.398 0.000 0.215 63 A C 1.563 178.860 177.584 -0.478 0.000 1.191 63 A CA 3.453 55.101 52.037 -0.648 0.000 0.613 63 A CB -0.694 17.338 19.000 -1.613 0.000 0.829 63 A HN 0.725 8.423 8.150 -0.414 0.203 0.442 64 S N -0.578 114.864 115.700 -0.430 0.000 2.419 64 S HA -0.291 4.183 4.470 0.006 0.000 0.235 64 S C 2.062 176.645 174.600 -0.028 0.000 1.019 64 S CA 3.132 61.274 58.200 -0.097 0.000 0.982 64 S CB -0.727 62.477 63.200 0.008 0.000 0.789 64 S HN -0.161 7.841 8.310 -0.512 0.000 0.490 65 M N 1.316 120.883 119.600 -0.055 0.000 2.156 65 M HA -0.251 4.235 4.480 0.011 0.000 0.264 65 M C 1.923 178.260 176.300 0.061 0.000 1.067 65 M CA 3.663 58.965 55.300 0.002 0.000 1.131 65 M CB -0.219 32.377 32.600 -0.007 0.000 1.368 65 M HN 0.009 8.093 8.290 -0.112 0.138 0.416 66 L N -0.784 120.485 121.223 0.077 0.000 2.017 66 L HA -0.428 4.201 4.340 0.480 0.000 0.208 66 L C 2.228 179.220 176.870 0.202 0.000 1.073 66 L CA 2.962 57.953 54.840 0.252 0.000 0.745 66 L CB -0.552 41.603 42.059 0.161 0.000 0.894 66 L HN -0.489 7.637 8.230 -0.010 0.098 0.432 67 M N -1.682 117.995 119.600 0.128 0.000 2.144 67 M HA -0.447 4.334 4.480 0.170 -0.199 0.260 67 M C 2.544 178.880 176.300 0.059 0.000 1.067 67 M CA 3.739 59.120 55.300 0.134 0.000 1.095 67 M CB -0.299 32.409 32.600 0.180 0.000 1.365 67 M HN -0.311 8.026 8.290 0.078 0.000 0.406 68 E N -1.765 118.456 120.200 0.035 0.000 2.047 68 E HA -0.271 4.084 4.350 0.008 0.000 0.191 68 E C 2.231 178.779 176.600 -0.086 0.000 0.987 68 E CA 2.620 59.017 56.400 -0.005 0.000 0.799 68 E CB -0.205 29.499 29.700 0.007 0.000 0.752 68 E HN -0.698 7.599 8.360 0.048 0.092 0.449 69 E N -4.828 115.283 120.200 -0.149 0.000 2.401 69 E HA -0.205 3.982 4.350 -0.272 0.000 0.199 69 E C -0.569 175.647 176.600 -0.640 0.000 1.023 69 E CA 1.400 57.548 56.400 -0.421 0.000 0.859 69 E CB 0.209 29.576 29.700 -0.554 0.000 0.780 69 E HN -0.504 7.753 8.360 -0.053 0.071 0.523 70 N N -4.521 113.963 118.700 -0.359 0.000 2.989 70 N HA -0.282 4.498 4.740 -0.075 -0.085 0.247 70 N C -1.362 174.023 175.510 -0.208 0.000 1.119 70 N CA 1.019 53.938 53.050 -0.218 0.000 0.755 70 N CB -1.565 36.815 38.487 -0.179 0.000 1.100 70 N HN -0.462 7.601 8.380 -0.187 0.204 0.550 71 F N -7.248 112.708 119.950 0.010 0.000 2.505 71 F HA 0.052 4.450 4.527 -0.215 0.000 0.289 71 F C 0.538 176.387 175.800 0.082 0.000 1.101 71 F CA 0.844 58.800 58.000 -0.072 0.000 1.446 71 F CB 1.199 40.142 39.000 -0.095 0.000 1.123 71 F HN 0.076 8.253 8.300 -0.038 0.101 0.564 72 L N -7.522 113.886 121.223 0.308 0.000 2.322 72 L HA 0.896 5.665 4.340 0.349 -0.220 0.252 72 L C -1.323 175.693 176.870 0.244 0.000 1.055 72 L CA -1.460 53.574 54.840 0.323 0.000 0.849 72 L CB 4.113 46.406 42.059 0.390 0.000 1.446 72 L HN -0.923 7.451 8.230 0.241 0.000 0.416 73 R N -5.091 115.556 120.500 0.245 0.000 2.680 73 R HA 0.494 4.963 4.340 0.215 0.000 0.269 73 R C -3.422 172.961 176.300 0.138 0.000 1.026 73 R CA -3.107 53.104 56.100 0.185 0.000 0.889 73 R CB 0.674 31.030 30.300 0.094 0.000 1.241 73 R HN 1.074 9.401 8.270 0.237 0.085 0.463 74 P HA 0.216 4.142 4.420 -0.823 0.000 0.275 74 P C -1.366 175.725 177.300 -0.349 0.000 1.227 74 P CA -0.946 61.940 63.100 -0.357 0.000 0.781 74 P CB 0.506 32.069 31.700 -0.227 0.000 0.906 75 V N 3.030 122.622 119.914 -0.537 0.000 3.284 75 V HA 0.268 4.242 4.120 -0.243 0.000 0.309 75 V C 0.877 176.752 176.094 -0.366 0.000 1.190 75 V CA -2.809 59.255 62.300 -0.393 0.000 1.038 75 V CB 1.147 32.685 31.823 -0.476 0.000 1.198 75 V HN -0.375 7.314 8.190 -0.835 0.000 0.465 76 G N -1.663 106.966 108.800 -0.285 0.000 2.504 76 G HA2 0.037 3.920 3.960 -0.128 0.000 0.291 76 G HA3 0.037 3.950 3.960 -0.077 0.000 0.291 76 G C -0.959 173.772 174.900 -0.282 0.000 1.345 76 G CA -0.046 44.938 45.100 -0.194 0.000 1.090 76 G HN 0.016 8.169 8.290 -0.229 0.000 0.591 77 V N -4.920 114.888 119.914 -0.178 0.000 0.747 77 V HA -0.562 3.490 4.120 -0.113 0.000 0.099 77 V C -0.522 175.450 176.094 -0.205 0.000 0.790 77 V CA 0.609 62.804 62.300 -0.175 0.000 3.086 77 V CB 0.379 32.078 31.823 -0.208 0.000 0.264 77 V HN -0.126 8.007 8.190 -0.096 0.000 0.072 78 R N 1.419 121.802 120.500 -0.195 0.000 2.715 78 R HA -0.278 3.975 4.340 -0.144 0.000 0.266 78 R C -0.972 175.161 176.300 -0.278 0.000 0.981 78 R CA 1.688 57.672 56.100 -0.193 0.000 1.105 78 R CB -0.153 30.044 30.300 -0.171 0.000 0.953 78 R HN 0.161 8.328 8.270 -0.172 0.000 0.432 79 S N -1.420 114.140 115.700 -0.233 0.000 3.681 79 S HA -0.276 4.094 4.470 -0.168 0.000 0.473 79 S C -1.648 172.793 174.600 -0.265 0.000 0.830 79 S CA 1.539 59.573 58.200 -0.277 0.000 1.355 79 S CB -0.487 62.397 63.200 -0.528 0.000 0.892 79 S HN 0.428 8.640 8.310 -0.164 0.000 0.649 80 M N -0.848 118.659 119.600 -0.155 0.000 3.118 80 M HA 0.036 4.448 4.480 -0.113 0.000 0.276 80 M C -0.524 175.734 176.300 -0.070 0.000 1.099 80 M CA -0.159 55.069 55.300 -0.121 0.000 0.802 80 M CB 2.720 35.234 32.600 -0.143 0.000 1.618 80 M HN -0.373 7.847 8.290 -0.116 0.000 0.535 81 G N 0.506 109.275 108.800 -0.052 0.000 2.938 81 G HA2 -0.228 3.713 3.960 -0.031 0.000 0.234 81 G HA3 -0.228 3.713 3.960 -0.032 0.000 0.234 81 G C -0.859 174.030 174.900 -0.019 0.000 1.707 81 G CA 0.009 45.089 45.100 -0.033 0.000 1.299 81 G HN 0.288 8.546 8.290 -0.054 0.000 0.515 82 A N 4.803 127.616 122.820 -0.012 0.000 3.118 82 A HA 0.248 4.566 4.320 -0.002 0.000 0.256 82 A C -0.771 176.816 177.584 0.006 0.000 1.667 82 A CA -0.762 51.274 52.037 -0.001 0.000 1.338 82 A CB -0.634 18.367 19.000 0.002 0.000 1.127 82 A HN 0.180 8.322 8.150 -0.014 0.000 0.634 83 I N 2.067 122.640 120.570 0.004 0.000 2.396 83 I HA -0.067 4.120 4.170 0.028 0.000 0.289 83 I C -0.764 175.366 176.117 0.023 0.000 1.056 83 I CA -0.303 61.008 61.300 0.017 0.000 1.365 83 I CB -0.648 37.357 38.000 0.009 0.000 1.407 83 I HN -0.513 7.636 8.210 -0.004 0.059 0.509 84 R N 7.772 128.292 120.500 0.033 0.000 2.599 84 R HA 0.364 4.718 4.340 0.023 0.000 0.295 84 R C -1.304 175.017 176.300 0.036 0.000 0.963 84 R CA -1.260 54.857 56.100 0.029 0.000 0.883 84 R CB 1.683 31.998 30.300 0.025 0.000 1.171 84 R HN 0.066 8.361 8.270 0.042 0.000 0.450 85 S N 3.932 119.649 115.700 0.029 0.000 2.457 85 S HA 0.248 4.740 4.470 0.036 0.000 0.237 85 S C 0.100 174.712 174.600 0.019 0.000 1.213 85 S CA -0.736 57.481 58.200 0.028 0.000 1.218 85 S CB 0.056 63.272 63.200 0.026 0.000 0.922 85 S HN 0.171 8.495 8.310 0.023 0.000 0.488 86 G N 2.477 111.288 108.800 0.019 0.000 2.688 86 G HA2 0.048 4.015 3.960 0.011 0.000 0.214 86 G HA3 0.048 4.016 3.960 0.014 0.000 0.214 86 G C -0.571 174.337 174.900 0.014 0.000 1.211 86 G CA -0.095 45.014 45.100 0.014 0.000 0.853 86 G HN 0.307 8.558 8.290 0.023 0.052 0.591 87 D N -0.851 119.560 120.400 0.017 0.000 2.385 87 D HA 0.178 4.826 4.640 0.013 0.000 0.254 87 D C 0.054 176.367 176.300 0.021 0.000 1.053 87 D CA -0.993 53.017 54.000 0.017 0.000 0.992 87 D CB 2.002 42.812 40.800 0.017 0.000 1.145 87 D HN -0.463 7.919 8.370 0.020 0.000 0.523 88 L N 0.453 121.687 121.223 0.018 0.000 1.963 88 L HA -0.362 4.142 4.340 0.020 -0.152 0.220 88 L C 0.591 177.479 176.870 0.029 0.000 1.076 88 L CA 2.496 57.348 54.840 0.020 0.000 0.772 88 L CB -0.449 41.619 42.059 0.015 0.000 0.892 88 L HN 0.211 8.450 8.230 0.015 0.000 0.435 89 A N -3.151 119.687 122.820 0.029 0.000 6.624 89 A HA -0.281 4.059 4.320 0.033 0.000 0.256 89 A C -1.147 176.465 177.584 0.046 0.000 2.105 89 A CA 1.231 53.291 52.037 0.038 0.000 0.727 89 A CB -0.281 18.745 19.000 0.043 0.000 1.026 89 A HN -0.404 7.760 8.150 0.024 0.000 0.385 90 E N -2.350 117.887 120.200 0.061 0.000 3.575 90 E HA 0.107 4.498 4.350 0.068 0.000 0.201 90 E C -0.592 176.086 176.600 0.130 0.000 0.999 90 E CA -0.925 55.523 56.400 0.080 0.000 1.315 90 E CB 0.051 29.790 29.700 0.065 0.000 1.146 90 E HN 0.047 8.443 8.360 0.060 0.000 0.453 91 Q N 0.406 120.290 119.800 0.140 0.000 2.489 91 Q HA -0.107 4.314 4.340 0.134 0.000 0.231 91 Q C -1.021 175.163 176.000 0.306 0.000 1.273 91 Q CA 0.254 56.157 55.803 0.168 0.000 0.898 91 Q CB -1.281 27.534 28.738 0.129 0.000 1.545 91 Q HN 0.235 8.574 8.270 0.115 0.000 0.538 92 F N 4.238 124.244 119.950 0.095 0.000 2.684 92 F HA 0.188 4.888 4.527 0.288 0.000 0.329 92 F C -2.007 173.854 175.800 0.102 0.000 1.094 92 F CA 0.357 58.437 58.000 0.133 0.000 1.116 92 F CB 1.896 40.896 39.000 -0.000 0.000 1.366 92 F HN -0.452 7.988 8.300 0.250 0.010 0.567 93 L N 5.256 126.436 121.223 -0.073 0.000 2.416 93 L HA 0.300 4.707 4.340 0.111 0.000 0.262 93 L C -1.288 175.618 176.870 0.059 0.000 1.093 93 L CA -1.028 53.820 54.840 0.013 0.000 0.801 93 L CB 1.352 43.383 42.059 -0.046 0.000 1.191 93 L HN -0.032 8.033 8.230 -0.275 0.000 0.459 94 D N -0.890 119.585 120.400 0.125 0.000 2.517 94 D HA 0.114 4.909 4.640 0.257 0.000 0.301 94 D C -1.747 174.609 176.300 0.094 0.000 1.202 94 D CA -0.568 53.535 54.000 0.172 0.000 0.910 94 D CB 0.344 41.251 40.800 0.178 0.000 1.021 94 D HN -0.008 8.419 8.370 0.095 0.000 0.499 95 D N 0.669 121.103 120.400 0.057 0.000 2.837 95 D HA 0.235 4.900 4.640 0.043 0.000 0.294 95 D C 0.198 176.514 176.300 0.027 0.000 1.158 95 D CA -1.813 52.206 54.000 0.031 0.000 1.073 95 D CB 2.359 43.157 40.800 -0.003 0.000 1.419 95 D HN -0.619 7.774 8.370 0.037 0.000 0.584 96 S N -1.249 114.455 115.700 0.007 0.000 2.404 96 S HA -0.071 4.414 4.470 0.025 0.000 0.223 96 S C 1.251 175.826 174.600 -0.042 0.000 1.040 96 S CA 3.749 61.950 58.200 0.001 0.000 0.957 96 S CB 1.059 64.262 63.200 0.005 0.000 0.826 96 S HN 0.300 8.610 8.310 0.001 0.000 0.491 97 T N -0.200 114.318 114.554 -0.060 0.000 2.607 97 T HA -0.360 4.127 4.350 -0.101 -0.197 0.267 97 T C 0.238 174.834 174.700 -0.173 0.000 1.049 97 T CA 2.366 64.403 62.100 -0.104 0.000 1.162 97 T CB -0.231 68.583 68.868 -0.090 0.000 0.863 97 T HN -0.340 7.873 8.240 -0.044 0.000 0.424 98 A N 2.146 124.861 122.820 -0.175 0.000 2.598 98 A HA -0.252 4.020 4.320 -0.359 -0.167 0.239 98 A C -1.119 176.277 177.584 -0.314 0.000 1.032 98 A CA 1.104 52.974 52.037 -0.278 0.000 0.760 98 A CB 0.328 19.198 19.000 -0.216 0.000 0.946 98 A HN -0.158 7.915 8.150 -0.128 0.000 0.512 99 L N 2.211 123.090 121.223 -0.574 0.000 2.283 99 L HA 0.661 4.927 4.340 -0.377 -0.152 0.259 99 L C -0.733 175.554 176.870 -0.972 0.000 1.027 99 L CA -1.075 53.411 54.840 -0.590 0.000 0.828 99 L CB 4.658 46.367 42.059 -0.584 0.000 1.380 99 L HN -0.124 7.671 8.230 -0.724 0.000 0.425 100 Y N -4.260 115.518 120.300 -0.869 0.000 2.565 100 Y HA 0.532 4.930 4.550 -0.512 -0.155 0.330 100 Y C -1.475 173.758 175.900 -1.111 0.000 1.150 100 Y CA -0.431 57.130 58.100 -0.898 0.000 1.055 100 Y CB 4.708 42.656 38.460 -0.853 0.000 1.337 100 Y HN -0.081 7.662 8.280 -0.894 0.000 0.457 101 T N -0.225 114.127 114.554 -0.337 0.000 2.901 101 T HA 0.427 4.599 4.350 -0.296 0.000 0.293 101 T C -1.703 173.018 174.700 0.034 0.000 1.084 101 T CA -2.745 59.241 62.100 -0.191 0.000 1.008 101 T CB 2.781 71.585 68.868 -0.106 0.000 1.170 101 T HN 0.617 8.775 8.240 -0.136 0.000 0.509 102 F N 2.786 122.823 119.950 0.145 0.000 2.443 102 F HA 0.211 4.978 4.527 0.068 -0.199 0.353 102 F C 0.514 176.334 175.800 0.032 0.000 1.101 102 F CA -1.509 56.522 58.000 0.051 0.000 1.226 102 F CB 0.279 39.256 39.000 -0.038 0.000 1.140 102 F HN 0.492 8.789 8.300 -0.006 0.000 0.557 103 A N 4.592 127.546 122.820 0.223 0.000 2.409 103 A HA 0.152 4.567 4.320 0.158 0.000 0.267 103 A C -0.329 177.376 177.584 0.203 0.000 1.127 103 A CA -0.295 51.838 52.037 0.161 0.000 0.795 103 A CB 0.523 19.595 19.000 0.121 0.000 1.061 103 A HN 0.128 8.321 8.150 0.236 0.098 0.502 104 E N 0.900 121.246 120.200 0.243 0.000 2.478 104 E HA -0.228 4.408 4.350 0.476 0.000 0.198 104 E C 0.507 177.326 176.600 0.365 0.000 1.046 104 E CA 1.875 58.477 56.400 0.336 0.000 0.870 104 E CB -0.157 29.668 29.700 0.209 0.000 0.818 104 E HN 0.436 8.908 8.360 0.186 0.000 0.527 105 S N 1.130 117.001 115.700 0.285 0.000 3.363 105 S HA 0.025 4.585 4.470 0.150 0.000 0.267 105 S C -1.582 173.191 174.600 0.288 0.000 1.288 105 S CA 0.281 58.602 58.200 0.201 0.000 0.948 105 S CB -0.670 62.591 63.200 0.103 0.000 1.397 105 S HN -0.209 8.175 8.310 0.224 0.061 0.493 106 Y N 0.683 121.006 120.300 0.038 0.000 2.925 106 Y HA 0.147 4.701 4.550 0.005 0.000 0.349 106 Y C -1.978 173.960 175.900 0.064 0.000 1.342 106 Y CA -1.566 56.564 58.100 0.049 0.000 1.093 106 Y CB 0.534 39.068 38.460 0.123 0.000 1.571 106 Y HN -0.688 7.682 8.280 0.150 0.000 0.438 107 K N 1.547 121.843 120.400 -0.173 0.000 2.351 107 K HA -0.079 4.090 4.320 -0.252 0.000 0.287 107 K C -0.734 175.400 176.600 -0.776 0.000 1.068 107 K CA 0.610 56.717 56.287 -0.300 0.000 0.998 107 K CB -0.343 32.150 32.500 -0.012 0.000 0.968 107 K HN 0.213 8.623 8.250 0.267 0.000 0.464 108 K N 4.660 124.637 120.400 -0.705 0.000 2.664 108 K HA 0.128 4.142 4.320 -0.510 0.000 0.234 108 K C -0.473 175.965 176.600 -0.271 0.000 0.980 108 K CA -0.425 55.506 56.287 -0.594 0.000 0.996 108 K CB 0.463 32.520 32.500 -0.738 0.000 1.190 108 K HN 0.127 8.088 8.250 -0.482 0.000 0.479 109 K N 3.311 123.598 120.400 -0.189 0.000 2.508 109 K HA -0.097 4.160 4.320 -0.106 0.000 0.273 109 K C -0.806 175.741 176.600 -0.089 0.000 0.964 109 K CA 1.127 57.345 56.287 -0.115 0.000 0.948 109 K CB 0.459 32.906 32.500 -0.088 0.000 0.917 109 K HN 0.431 8.565 8.250 -0.194 0.000 0.512 110 V N 0.542 120.419 119.914 -0.062 0.000 3.048 110 V HA 0.104 4.202 4.120 -0.037 0.000 0.303 110 V C -1.994 174.082 176.094 -0.030 0.000 1.214 110 V CA -1.053 61.221 62.300 -0.042 0.000 0.984 110 V CB 2.685 34.483 31.823 -0.041 0.000 1.054 110 V HN -0.089 8.067 8.190 -0.057 0.000 0.430 111 S N 4.704 120.391 115.700 -0.021 0.000 3.184 111 S HA -0.075 4.385 4.470 -0.016 0.000 0.376 111 S C -0.855 173.735 174.600 -0.015 0.000 1.163 111 S CA 1.553 59.743 58.200 -0.015 0.000 1.314 111 S CB 0.192 63.387 63.200 -0.009 0.000 0.962 111 S HN 0.067 8.367 8.310 -0.017 0.000 0.543 112 S N 4.002 119.692 115.700 -0.016 0.000 2.386 112 S HA 0.063 4.525 4.470 -0.013 0.000 0.152 112 S C -1.191 173.401 174.600 -0.012 0.000 1.511 112 S CA 0.418 58.609 58.200 -0.015 0.000 1.246 112 S CB -0.070 63.119 63.200 -0.019 0.000 1.338 112 S HN -0.082 8.218 8.310 -0.017 0.000 0.409 113 K N 1.954 122.348 120.400 -0.010 0.000 4.278 113 K HA -0.252 4.065 4.320 -0.007 0.000 0.306 113 K C -1.864 174.731 176.600 -0.008 0.000 1.041 113 K CA 0.887 57.169 56.287 -0.008 0.000 0.957 113 K CB -0.194 32.301 32.500 -0.008 0.000 1.522 113 K HN 0.401 8.646 8.250 -0.009 0.000 0.437 114 E N 0.051 120.246 120.200 -0.008 0.000 2.398 114 E HA 0.044 4.390 4.350 -0.007 0.000 0.280 114 E C -1.832 174.764 176.600 -0.006 0.000 1.122 114 E CA -0.534 55.861 56.400 -0.008 0.000 0.873 114 E CB 1.890 31.584 29.700 -0.010 0.000 1.294 114 E HN -0.270 8.086 8.360 -0.007 0.000 0.435 115 S N 1.188 116.884 115.700 -0.005 0.000 2.506 115 S HA -0.051 4.418 4.470 -0.003 0.000 0.291 115 S C -0.281 174.317 174.600 -0.004 0.000 1.230 115 S CA 0.551 58.749 58.200 -0.004 0.000 1.107 115 S CB 0.007 63.205 63.200 -0.003 0.000 0.942 115 S HN 0.058 8.365 8.310 -0.005 0.000 0.502 116 G N 4.410 113.208 108.800 -0.003 0.000 2.437 116 G HA2 0.320 4.278 3.960 -0.004 0.000 0.319 116 G HA3 0.320 4.279 3.960 -0.003 0.000 0.319 116 G C -2.200 172.700 174.900 -0.000 0.000 1.158 116 G CA -1.558 43.541 45.100 -0.003 0.000 0.899 116 G HN 0.118 8.406 8.290 -0.003 0.000 0.502 117 P HA 0.218 4.640 4.420 0.003 0.000 0.277 117 P C -1.310 175.992 177.300 0.005 0.000 1.271 117 P CA -0.765 62.337 63.100 0.003 0.000 0.795 117 P CB 0.939 32.642 31.700 0.005 0.000 1.101 118 S N -1.072 114.632 115.700 0.006 0.000 2.693 118 S HA 0.151 4.624 4.470 0.005 0.000 0.276 118 S C -0.694 173.911 174.600 0.008 0.000 1.192 118 S CA -0.001 58.203 58.200 0.006 0.000 0.994 118 S CB 0.170 63.374 63.200 0.006 0.000 1.012 118 S HN -0.104 8.210 8.310 0.007 0.000 0.550 119 S N -0.496 115.208 115.700 0.008 0.000 2.677 119 S HA 0.515 4.992 4.470 0.011 0.000 0.304 119 S C -1.416 173.189 174.600 0.009 0.000 1.108 119 S CA -0.701 57.505 58.200 0.009 0.000 0.944 119 S CB 1.324 64.529 63.200 0.008 0.000 1.127 119 S HN 0.434 8.748 8.310 0.007 0.000 0.511 120 G N 0.000 108.806 108.800 0.010 0.000 5.446 120 G HA2 0.000 nan 3.960 nan 0.000 0.244 120 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 120 G CA 0.000 45.105 45.100 0.009 0.000 0.502 120 G HN 0.000 8.296 8.290 0.011 0.000 0.925