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 2cof_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGLET SSYLNVLVNS QWKSRWCSVR DNHLHFYQDR NRSKVAQQPL DATA SEQUENCE SLVGCEVVPD PSPDHLYSFR ILHKGEELAK LEAKSSEEMG HWLGLLLSES DATA SEQUENCE GSGPSSG 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 3.927 3.960 -0.056 0.000 0.244 1 G C 0.000 174.875 174.900 -0.041 0.000 0.946 1 G CA 0.000 45.067 45.100 -0.054 0.000 0.502 2 S N 3.253 118.930 115.700 -0.039 0.000 2.416 2 S HA 0.058 4.511 4.470 -0.029 0.000 0.302 2 S C -0.347 174.229 174.600 -0.041 0.000 1.120 2 S CA 0.149 58.328 58.200 -0.034 0.000 1.067 2 S CB 0.152 63.334 63.200 -0.029 0.000 1.057 2 S HN 0.030 8.316 8.310 -0.040 0.000 0.518 3 S N 6.255 121.933 115.700 -0.038 0.000 2.681 3 S HA 0.042 4.481 4.470 -0.051 0.000 0.313 3 S C -0.026 174.552 174.600 -0.037 0.000 1.137 3 S CA 0.239 58.415 58.200 -0.041 0.000 1.045 3 S CB -0.736 62.443 63.200 -0.036 0.000 1.208 3 S HN 0.596 8.886 8.310 -0.032 0.000 0.523 4 G N 4.802 113.578 108.800 -0.041 0.000 3.715 4 G HA2 -0.092 3.847 3.960 -0.035 0.000 0.228 4 G HA3 -0.092 3.851 3.960 -0.029 0.000 0.228 4 G C -1.510 173.369 174.900 -0.036 0.000 1.825 4 G CA 0.053 45.132 45.100 -0.035 0.000 1.134 4 G HN -0.002 8.259 8.290 -0.049 0.000 0.556 5 S N 0.729 116.401 115.700 -0.046 0.000 2.789 5 S HA 0.167 4.615 4.470 -0.037 0.000 0.286 5 S C -0.528 174.039 174.600 -0.056 0.000 1.153 5 S CA -0.168 58.005 58.200 -0.045 0.000 1.084 5 S CB 0.659 63.832 63.200 -0.045 0.000 1.036 5 S HN -0.029 8.248 8.310 -0.055 0.000 0.484 6 S N 4.013 119.685 115.700 -0.047 0.000 2.616 6 S HA 0.240 4.672 4.470 -0.063 0.000 0.277 6 S C 0.047 174.619 174.600 -0.047 0.000 1.234 6 S CA 0.009 58.178 58.200 -0.050 0.000 1.028 6 S CB 0.694 63.870 63.200 -0.040 0.000 0.988 6 S HN 0.293 8.580 8.310 -0.038 0.000 0.522 7 G N 1.459 110.228 108.800 -0.052 0.000 2.618 7 G HA2 -0.199 3.914 3.960 -0.036 0.000 0.180 7 G HA3 -0.199 3.740 3.960 -0.034 0.000 0.180 7 G C -1.629 173.238 174.900 -0.055 0.000 1.092 7 G CA -0.269 44.805 45.100 -0.043 0.000 0.856 7 G HN 0.316 8.571 8.290 -0.059 0.000 0.496 8 L N -0.711 120.468 121.223 -0.074 0.000 2.349 8 L HA 0.243 4.530 4.340 -0.089 0.000 0.200 8 L C 0.242 177.074 176.870 -0.062 0.000 1.064 8 L CA 0.766 55.550 54.840 -0.093 0.000 0.821 8 L CB 0.786 42.748 42.059 -0.161 0.000 1.027 8 L HN -0.379 7.805 8.230 -0.076 0.000 0.476 9 E N -2.799 117.369 120.200 -0.053 0.000 2.360 9 E HA -0.302 4.031 4.350 -0.028 0.000 0.238 9 E C -1.273 175.317 176.600 -0.017 0.000 1.186 9 E CA 0.852 57.237 56.400 -0.024 0.000 0.719 9 E CB -2.475 27.225 29.700 0.000 0.000 1.236 9 E HN 0.310 8.631 8.360 -0.064 0.000 0.386 10 T N -11.065 103.457 114.554 -0.054 0.000 3.608 10 T HA -0.443 3.822 4.350 -0.143 0.000 0.368 10 T C -0.604 174.082 174.700 -0.023 0.000 0.763 10 T CA 0.938 62.977 62.100 -0.101 0.000 1.845 10 T CB -1.214 67.580 68.868 -0.123 0.000 1.816 10 T HN -0.130 8.057 8.240 -0.073 0.009 0.704 11 S N -3.015 112.713 115.700 0.047 0.000 2.668 11 S HA 0.388 5.050 4.470 0.321 0.000 0.244 11 S C -0.528 174.049 174.600 -0.038 0.000 1.140 11 S CA -1.348 56.963 58.200 0.185 0.000 1.134 11 S CB 1.115 64.486 63.200 0.286 0.000 0.954 11 S HN -0.470 7.715 8.310 -0.006 0.122 0.490 12 S N 2.295 118.037 115.700 0.070 0.000 2.632 12 S HA 0.096 4.394 4.470 -0.286 0.000 0.267 12 S C -0.757 173.772 174.600 -0.119 0.000 1.276 12 S CA -0.077 58.102 58.200 -0.036 0.000 0.998 12 S CB 1.372 64.701 63.200 0.215 0.000 0.953 12 S HN -0.252 8.187 8.310 0.215 0.000 0.547 13 Y N 0.398 120.582 120.300 -0.193 0.000 2.377 13 Y HA -0.095 4.253 4.550 -0.337 0.000 0.330 13 Y C -0.206 175.617 175.900 -0.128 0.000 1.108 13 Y CA 1.177 59.136 58.100 -0.235 0.000 1.308 13 Y CB 0.308 38.623 38.460 -0.241 0.000 1.216 13 Y HN 0.144 8.334 8.280 -0.151 0.000 0.518 14 L N 1.503 122.744 121.223 0.029 0.000 2.350 14 L HA 0.270 4.521 4.340 -0.147 0.000 0.260 14 L C -1.590 175.239 176.870 -0.069 0.000 1.015 14 L CA -1.564 53.187 54.840 -0.149 0.000 0.821 14 L CB 5.113 46.894 42.059 -0.462 0.000 1.370 14 L HN -0.296 7.996 8.230 0.104 0.000 0.416 15 N N 1.678 120.317 118.700 -0.100 0.000 2.437 15 N HA 0.195 4.980 4.740 0.075 0.000 0.243 15 N C -0.898 174.719 175.510 0.178 0.000 1.041 15 N CA -0.577 52.501 53.050 0.047 0.000 0.940 15 N CB 0.423 38.902 38.487 -0.013 0.000 1.133 15 N HN 0.276 8.539 8.380 -0.194 0.000 0.506 16 V N 5.992 126.011 119.914 0.175 0.000 2.353 16 V HA 0.021 4.381 4.120 0.145 -0.153 0.264 16 V C -0.171 175.962 176.094 0.066 0.000 1.049 16 V CA -0.169 62.232 62.300 0.169 0.000 0.896 16 V CB 0.262 32.253 31.823 0.280 0.000 1.025 16 V HN -0.357 7.926 8.190 0.156 0.000 0.475 17 L N 9.870 131.012 121.223 -0.135 0.000 2.615 17 L HA -0.193 3.688 4.340 -0.766 0.000 0.284 17 L C -1.101 175.586 176.870 -0.306 0.000 1.237 17 L CA 1.319 55.814 54.840 -0.574 0.000 0.905 17 L CB 0.110 41.608 42.059 -0.935 0.000 1.149 17 L HN 0.072 8.279 8.230 -0.037 0.000 0.499 18 V N 7.090 126.830 119.914 -0.290 0.000 2.623 18 V HA 0.096 4.115 4.120 -0.168 0.000 0.304 18 V C -0.894 175.092 176.094 -0.180 0.000 1.054 18 V CA -1.986 60.206 62.300 -0.179 0.000 0.882 18 V CB 2.656 34.422 31.823 -0.096 0.000 1.002 18 V HN 0.536 8.385 8.190 -0.368 0.120 0.424 19 N N 8.219 126.826 118.700 -0.155 0.000 2.699 19 N HA -0.351 4.317 4.740 -0.119 0.000 0.256 19 N C -0.734 174.686 175.510 -0.150 0.000 0.993 19 N CA 1.203 54.175 53.050 -0.129 0.000 0.759 19 N CB -0.544 37.888 38.487 -0.091 0.000 0.906 19 N HN 0.532 8.824 8.380 -0.148 0.000 0.541 20 S N -5.899 109.675 115.700 -0.211 0.000 3.641 20 S HA -0.482 3.805 4.470 -0.305 0.000 0.346 20 S C -1.785 172.670 174.600 -0.243 0.000 1.074 20 S CA 1.365 59.426 58.200 -0.233 0.000 1.026 20 S CB -0.319 62.798 63.200 -0.137 0.000 0.908 20 S HN 0.197 8.369 8.310 -0.234 -0.003 0.479 21 Q N -1.626 117.988 119.800 -0.310 0.000 2.280 21 Q HA 0.146 4.390 4.340 -0.160 0.000 0.259 21 Q C -1.336 174.521 176.000 -0.238 0.000 0.964 21 Q CA -1.223 54.453 55.803 -0.210 0.000 0.844 21 Q CB 3.309 31.992 28.738 -0.091 0.000 1.334 21 Q HN -0.425 7.516 8.270 -0.358 0.115 0.423 22 W N 4.925 126.202 121.300 -0.040 0.000 2.585 22 W HA -0.098 4.528 4.660 -0.057 0.000 0.337 22 W C -0.385 176.106 176.519 -0.046 0.000 1.226 22 W CA 0.256 57.568 57.345 -0.055 0.000 1.463 22 W CB -0.036 29.378 29.460 -0.077 0.000 1.458 22 W HN 0.317 8.539 8.180 0.069 0.000 0.458 23 K N 4.683 125.172 120.400 0.150 0.000 2.221 23 K HA 0.354 4.724 4.320 0.084 0.000 0.258 23 K C -0.723 175.935 176.600 0.097 0.000 0.944 23 K CA -1.586 54.757 56.287 0.094 0.000 0.823 23 K CB 2.168 34.699 32.500 0.052 0.000 1.113 23 K HN -0.387 7.931 8.250 0.114 0.000 0.431 24 S N 3.072 118.803 115.700 0.051 0.000 2.525 24 S HA 0.110 4.726 4.470 0.018 -0.135 0.285 24 S C 0.286 174.934 174.600 0.080 0.000 1.283 24 S CA 0.634 58.844 58.200 0.015 0.000 1.072 24 S CB 0.305 63.453 63.200 -0.086 0.000 0.867 24 S HN 0.289 8.619 8.310 0.033 0.000 0.492 25 R N 5.830 126.417 120.500 0.145 0.000 2.698 25 R HA 0.244 4.758 4.340 0.289 0.000 0.275 25 R C -2.203 174.335 176.300 0.397 0.000 1.001 25 R CA -0.866 55.397 56.100 0.270 0.000 0.896 25 R CB 3.613 34.081 30.300 0.279 0.000 1.218 25 R HN -0.184 8.156 8.270 0.116 0.000 0.462 26 W N 4.982 126.477 121.300 0.325 0.000 2.387 26 W HA 0.291 5.166 4.660 0.358 0.000 0.310 26 W C -1.999 174.622 176.519 0.172 0.000 1.181 26 W CA -1.894 55.638 57.345 0.311 0.000 1.333 26 W CB 1.133 30.787 29.460 0.323 0.000 1.286 26 W HN -0.159 8.396 8.180 0.626 0.000 0.455 27 C N 9.163 128.735 119.300 0.453 0.000 2.295 27 C HA 0.475 5.091 4.460 0.003 -0.154 0.331 27 C C -1.386 173.909 174.990 0.509 0.000 1.280 27 C CA -0.368 58.779 59.018 0.216 0.000 1.746 27 C CB 2.092 29.763 27.740 -0.115 0.000 2.328 27 C HN 0.514 8.911 8.230 0.279 0.000 0.521 28 S N 4.667 120.639 115.700 0.452 0.000 2.659 28 S HA 0.392 5.121 4.470 0.431 0.000 0.312 28 S C -1.516 173.307 174.600 0.371 0.000 1.114 28 S CA -0.942 57.512 58.200 0.424 0.000 1.063 28 S CB 1.846 65.234 63.200 0.312 0.000 0.996 28 S HN 0.639 9.165 8.310 0.360 0.000 0.478 29 V N 8.708 128.806 119.914 0.306 0.000 2.439 29 V HA 0.598 5.124 4.120 0.323 -0.211 0.282 29 V C -1.362 174.855 176.094 0.205 0.000 1.039 29 V CA -0.474 61.986 62.300 0.266 0.000 0.913 29 V CB 0.990 32.938 31.823 0.209 0.000 0.983 29 V HN 0.120 8.483 8.190 0.289 0.000 0.460 30 R N 6.506 127.156 120.500 0.250 0.000 2.579 30 R HA 0.269 4.684 4.340 0.124 0.000 0.260 30 R C -2.114 174.323 176.300 0.229 0.000 1.103 30 R CA -0.388 55.818 56.100 0.178 0.000 0.942 30 R CB 3.564 33.927 30.300 0.105 0.000 1.251 30 R HN 0.723 9.090 8.270 0.341 0.108 0.450 31 D N 4.823 125.323 120.400 0.166 0.000 2.723 31 D HA -0.352 4.369 4.640 0.135 0.000 0.236 31 D C -0.302 176.183 176.300 0.309 0.000 1.138 31 D CA 0.888 55.003 54.000 0.190 0.000 0.676 31 D CB -0.488 40.409 40.800 0.161 0.000 1.069 31 D HN 0.721 9.162 8.370 0.117 0.000 0.430 32 N N -7.695 111.131 118.700 0.210 0.000 2.735 32 N HA -0.520 4.265 4.740 0.075 0.000 0.248 32 N C -2.316 173.214 175.510 0.034 0.000 1.083 32 N CA 1.378 54.503 53.050 0.124 0.000 0.703 32 N CB -0.466 38.070 38.487 0.083 0.000 1.005 32 N HN 0.076 8.541 8.380 0.157 0.009 0.550 33 H N -5.745 113.409 119.070 0.140 0.000 2.954 33 H HA 0.552 5.312 4.556 0.093 -0.148 0.361 33 H C -1.692 173.751 175.328 0.191 0.000 1.122 33 H CA -0.690 55.435 56.048 0.128 0.000 1.217 33 H CB 4.226 34.049 29.762 0.102 0.000 1.776 33 H HN -0.472 7.892 8.280 0.307 0.100 0.533 34 L N 4.487 125.843 121.223 0.222 0.000 2.270 34 L HA 0.349 4.983 4.340 0.284 -0.124 0.286 34 L C -1.427 175.566 176.870 0.206 0.000 1.059 34 L CA -0.792 54.185 54.840 0.228 0.000 0.839 34 L CB 0.602 42.772 42.059 0.185 0.000 1.221 34 L HN 0.349 8.566 8.230 0.154 0.105 0.431 35 H N 8.337 127.535 119.070 0.214 0.000 2.505 35 H HA 0.253 4.979 4.556 0.283 0.000 0.351 35 H C -1.083 174.285 175.328 0.066 0.000 1.151 35 H CA 0.263 56.428 56.048 0.194 0.000 1.339 35 H CB 2.612 32.465 29.762 0.151 0.000 1.483 35 H HN 1.027 9.534 8.280 0.532 0.092 0.558 36 F N -1.296 118.607 119.950 -0.079 0.000 2.482 36 F HA 0.626 5.425 4.527 0.205 -0.149 0.331 36 F C -0.388 175.237 175.800 -0.292 0.000 1.115 36 F CA -1.599 56.388 58.000 -0.023 0.000 0.955 36 F CB 1.890 40.890 39.000 0.001 0.000 1.136 36 F HN 0.278 8.741 8.300 0.272 0.000 0.452 37 Y N 0.856 121.314 120.300 0.263 0.000 2.634 37 Y HA 0.408 5.231 4.550 0.126 -0.197 0.340 37 Y C -0.423 175.616 175.900 0.232 0.000 1.058 37 Y CA -0.979 57.208 58.100 0.145 0.000 1.081 37 Y CB 3.633 42.027 38.460 -0.110 0.000 1.295 37 Y HN 0.810 9.386 8.280 0.493 0.000 0.487 38 Q N -1.593 118.407 119.800 0.334 0.000 2.642 38 Q HA 0.150 4.687 4.340 0.328 0.000 0.202 38 Q C 0.526 176.702 176.000 0.294 0.000 0.845 38 Q CA 0.660 56.636 55.803 0.287 0.000 0.873 38 Q CB 1.612 30.459 28.738 0.183 0.000 1.190 38 Q HN -0.092 8.356 8.270 0.297 0.000 0.642 39 D N 0.389 120.910 120.400 0.202 0.000 2.393 39 D HA -0.027 4.730 4.640 0.195 0.000 0.246 39 D C -0.157 176.237 176.300 0.157 0.000 1.275 39 D CA 0.695 54.797 54.000 0.170 0.000 0.979 39 D CB 0.743 41.603 40.800 0.100 0.000 1.101 39 D HN 0.055 8.528 8.370 0.171 0.000 0.505 40 R N -1.198 119.394 120.500 0.153 0.000 2.560 40 R HA 0.012 4.478 4.340 0.211 0.000 0.270 40 R C 0.349 176.577 176.300 -0.120 0.000 1.074 40 R CA 0.316 56.492 56.100 0.126 0.000 1.140 40 R CB 0.477 30.922 30.300 0.241 0.000 1.073 40 R HN 0.231 8.591 8.270 0.150 0.000 0.527 41 N N -1.716 116.812 118.700 -0.285 0.000 2.758 41 N HA -0.305 4.246 4.740 -0.315 0.000 0.248 41 N C -0.818 174.450 175.510 -0.404 0.000 1.076 41 N CA 0.825 53.697 53.050 -0.296 0.000 0.696 41 N CB -1.192 37.223 38.487 -0.119 0.000 0.979 41 N HN 0.498 8.696 8.380 -0.304 0.000 0.550 42 R N -5.954 114.102 120.500 -0.739 0.000 3.358 42 R HA -0.408 3.387 4.340 -0.908 0.000 0.248 42 R C -0.507 175.682 176.300 -0.184 0.000 0.981 42 R CA 0.940 56.596 56.100 -0.741 0.000 0.662 42 R CB -1.845 27.838 30.300 -1.027 0.000 1.037 42 R HN 0.308 7.916 8.270 -1.104 0.000 0.460 43 S N -1.013 114.627 115.700 -0.100 0.000 2.354 43 S HA -0.238 4.216 4.470 -0.028 0.000 0.219 43 S C 0.451 175.090 174.600 0.065 0.000 1.035 43 S CA 2.388 60.584 58.200 -0.008 0.000 1.037 43 S CB 0.601 63.806 63.200 0.008 0.000 0.956 43 S HN -0.248 7.961 8.310 -0.153 0.009 0.428 44 K N -2.232 118.237 120.400 0.115 0.000 2.385 44 K HA 0.093 4.467 4.320 0.090 0.000 0.248 44 K C -1.683 174.998 176.600 0.135 0.000 0.955 44 K CA -1.208 55.145 56.287 0.110 0.000 0.816 44 K CB 2.358 34.899 32.500 0.069 0.000 1.250 44 K HN -0.421 7.900 8.250 0.118 0.000 0.434 45 V N 2.998 122.922 119.914 0.016 0.000 2.432 45 V HA 0.073 4.062 4.120 -0.418 -0.120 0.271 45 V C 0.791 176.846 176.094 -0.064 0.000 1.046 45 V CA -1.432 60.769 62.300 -0.165 0.000 0.945 45 V CB -0.027 31.688 31.823 -0.180 0.000 0.992 45 V HN 0.351 8.554 8.190 0.022 0.000 0.471 46 A N 10.068 132.870 122.820 -0.030 0.000 1.883 46 A HA -0.184 4.168 4.320 0.053 0.000 0.217 46 A C -0.158 177.413 177.584 -0.021 0.000 1.186 46 A CA 1.983 54.046 52.037 0.042 0.000 0.624 46 A CB 0.551 19.645 19.000 0.156 0.000 0.822 46 A HN 0.785 8.838 8.150 -0.079 0.050 0.444 47 Q N -8.090 111.674 119.800 -0.059 0.000 2.829 47 Q HA 0.122 4.411 4.340 -0.085 0.000 0.296 47 Q C -1.758 174.167 176.000 -0.125 0.000 0.893 47 Q CA -1.441 54.293 55.803 -0.115 0.000 0.772 47 Q CB 0.921 29.547 28.738 -0.187 0.000 1.489 47 Q HN -0.647 7.603 8.270 -0.034 0.000 0.420 48 Q N 1.395 121.123 119.800 -0.120 0.000 2.568 48 Q HA -0.150 4.148 4.340 -0.070 0.000 0.367 48 Q C -1.190 174.743 176.000 -0.111 0.000 1.138 48 Q CA 0.191 55.933 55.803 -0.101 0.000 1.109 48 Q CB 0.224 28.904 28.738 -0.097 0.000 1.138 48 Q HN 0.099 8.301 8.270 -0.114 0.000 0.419 49 P HA -0.047 4.461 4.420 0.002 -0.086 0.275 49 P C -1.972 175.319 177.300 -0.014 0.000 1.270 49 P CA -0.614 62.389 63.100 -0.161 0.000 0.791 49 P CB 1.263 32.540 31.700 -0.706 0.000 1.089 50 L N -0.407 120.872 121.223 0.092 0.000 2.329 50 L HA 0.267 4.651 4.340 0.073 0.000 0.279 50 L C -0.019 176.891 176.870 0.067 0.000 1.014 50 L CA -1.062 53.852 54.840 0.123 0.000 0.814 50 L CB 2.553 44.753 42.059 0.235 0.000 1.257 50 L HN 0.195 8.343 8.230 0.075 0.126 0.424 51 S N 4.355 120.042 115.700 -0.022 0.000 3.700 51 S HA 0.144 3.981 4.470 -1.055 0.000 0.192 51 S C 1.275 175.731 174.600 -0.239 0.000 1.430 51 S CA -1.900 56.103 58.200 -0.328 0.000 0.999 51 S CB -1.770 61.384 63.200 -0.076 0.000 1.411 51 S HN 0.467 8.787 8.310 0.015 0.000 0.491 52 L N 2.457 123.562 121.223 -0.196 0.000 2.064 52 L HA -0.350 3.999 4.340 0.016 0.000 0.216 52 L C 1.114 177.947 176.870 -0.063 0.000 1.077 52 L CA 2.490 57.296 54.840 -0.058 0.000 0.766 52 L CB -0.414 41.639 42.059 -0.010 0.000 0.890 52 L HN -0.518 7.530 8.230 -0.212 0.055 0.435 53 V N -1.938 117.889 119.914 -0.145 0.000 2.655 53 V HA -0.521 3.762 4.120 -0.037 -0.185 0.273 53 V C 0.081 176.168 176.094 -0.011 0.000 0.957 53 V CA 2.485 64.744 62.300 -0.068 0.000 1.167 53 V CB -0.455 31.326 31.823 -0.071 0.000 0.923 53 V HN -0.849 7.154 8.190 -0.294 0.010 0.462 54 G N 5.243 114.044 108.800 0.001 0.000 2.491 54 G HA2 -0.268 3.680 3.960 -0.020 0.000 0.203 54 G HA3 -0.268 3.708 3.960 0.026 0.000 0.203 54 G C -0.358 174.534 174.900 -0.014 0.000 1.052 54 G CA -0.357 44.742 45.100 -0.001 0.000 0.675 54 G HN -0.494 7.739 8.290 -0.005 0.054 0.504 55 C N 1.064 120.395 119.300 0.052 0.000 2.883 55 C HA -0.173 4.421 4.460 0.080 -0.086 0.347 55 C C -0.512 174.495 174.990 0.028 0.000 1.361 55 C CA 1.768 60.829 59.018 0.071 0.000 2.102 55 C CB 0.856 28.661 27.740 0.109 0.000 2.496 55 C HN 0.038 8.138 8.230 0.066 0.169 0.758 56 E N 0.156 120.383 120.200 0.046 0.000 2.265 56 E HA 0.194 4.560 4.350 0.027 0.000 0.262 56 E C -1.867 174.775 176.600 0.071 0.000 0.889 56 E CA -1.099 55.324 56.400 0.038 0.000 0.789 56 E CB 2.688 32.398 29.700 0.017 0.000 1.221 56 E HN 0.331 8.651 8.360 0.071 0.083 0.414 57 V N 7.545 127.502 119.914 0.071 0.000 2.385 57 V HA 0.100 4.460 4.120 0.150 -0.150 0.269 57 V C -0.043 176.105 176.094 0.090 0.000 1.043 57 V CA -0.401 61.961 62.300 0.104 0.000 0.906 57 V CB 0.084 31.954 31.823 0.078 0.000 0.995 57 V HN 0.607 8.826 8.190 0.049 0.000 0.467 58 V N 4.506 124.496 119.914 0.127 0.000 2.604 58 V HA 0.654 4.823 4.120 0.082 0.000 0.305 58 V C -1.976 174.215 176.094 0.161 0.000 1.043 58 V CA -4.228 58.139 62.300 0.111 0.000 0.888 58 V CB 2.548 34.424 31.823 0.088 0.000 0.995 58 V HN 0.904 9.190 8.190 0.159 0.000 0.429 59 P HA 0.062 4.634 4.420 0.254 0.000 0.266 59 P C -1.722 175.666 177.300 0.148 0.000 1.419 59 P CA 0.029 63.232 63.100 0.171 0.000 1.112 59 P CB -0.853 30.919 31.700 0.122 0.000 1.438 60 D N 4.087 124.588 120.400 0.168 0.000 2.540 60 D HA 0.369 5.068 4.640 0.099 0.000 0.251 60 D C -1.531 174.837 176.300 0.113 0.000 1.159 60 D CA -3.248 50.826 54.000 0.123 0.000 0.974 60 D CB 1.046 41.916 40.800 0.117 0.000 0.996 60 D HN -0.258 8.246 8.370 0.223 0.000 0.512 61 P HA 0.071 4.595 4.420 0.046 -0.076 0.275 61 P C -0.909 176.412 177.300 0.034 0.000 1.270 61 P CA -0.507 62.623 63.100 0.050 0.000 0.791 61 P CB 1.169 32.887 31.700 0.029 0.000 1.089 62 S N -2.680 113.017 115.700 -0.004 0.000 2.667 62 S HA 0.363 4.850 4.470 0.028 0.000 0.292 62 S C -0.649 173.929 174.600 -0.038 0.000 1.126 62 S CA -2.695 55.510 58.200 0.009 0.000 0.881 62 S CB 1.455 64.685 63.200 0.050 0.000 1.132 62 S HN -0.141 8.034 8.310 -0.045 0.108 0.492 63 P HA 0.100 4.486 4.420 -0.057 0.000 0.239 63 P C -1.351 175.901 177.300 -0.080 0.000 1.184 63 P CA 1.603 64.675 63.100 -0.046 0.000 0.760 63 P CB 0.253 31.942 31.700 -0.019 0.000 0.884 64 D N -4.061 116.286 120.400 -0.088 0.000 2.498 64 D HA 0.033 4.570 4.640 -0.171 0.000 0.223 64 D C -1.167 174.936 176.300 -0.329 0.000 1.125 64 D CA 0.271 54.187 54.000 -0.140 0.000 0.835 64 D CB 1.466 42.254 40.800 -0.019 0.000 1.086 64 D HN 0.103 8.324 8.370 -0.055 0.116 0.510 65 H N -1.062 117.853 119.070 -0.259 0.000 3.278 65 H HA 0.189 4.429 4.556 -0.527 0.000 0.326 65 H C -1.499 173.549 175.328 -0.466 0.000 1.113 65 H CA 0.099 55.893 56.048 -0.423 0.000 1.553 65 H CB 3.296 32.827 29.762 -0.385 0.000 1.997 65 H HN -0.535 7.545 8.280 -0.126 0.124 0.456 66 L N 2.477 123.320 121.223 -0.634 0.000 2.718 66 L HA 0.014 4.253 4.340 -0.168 0.000 0.242 66 L C -0.962 175.797 176.870 -0.186 0.000 1.203 66 L CA 0.361 54.974 54.840 -0.378 0.000 1.011 66 L CB -0.847 41.048 42.059 -0.273 0.000 1.250 66 L HN 0.437 8.108 8.230 -0.931 0.000 0.437 67 Y N -4.766 115.583 120.300 0.081 0.000 2.634 67 Y HA 0.293 4.925 4.550 0.137 0.000 0.292 67 Y C -1.189 174.737 175.900 0.045 0.000 0.996 67 Y CA -3.228 54.930 58.100 0.096 0.000 1.165 67 Y CB -0.850 37.666 38.460 0.093 0.000 1.194 67 Y HN -0.310 7.669 8.280 -0.281 0.133 0.585 68 S N -0.255 115.517 115.700 0.120 0.000 2.521 68 S HA 0.278 4.693 4.470 -0.216 -0.074 0.295 68 S C -1.639 173.040 174.600 0.132 0.000 1.098 68 S CA -1.623 56.552 58.200 -0.042 0.000 0.999 68 S CB 1.649 64.754 63.200 -0.158 0.000 1.034 68 S HN -0.339 8.043 8.310 0.121 0.000 0.483 69 F N 1.156 121.155 119.950 0.081 0.000 2.620 69 F HA 0.660 5.334 4.527 0.092 -0.092 0.320 69 F C -2.761 173.104 175.800 0.108 0.000 1.069 69 F CA -2.310 55.745 58.000 0.092 0.000 0.953 69 F CB 2.828 41.880 39.000 0.087 0.000 1.322 69 F HN 0.586 8.368 8.300 -0.862 0.000 0.479 70 R N -4.354 116.313 120.500 0.277 0.000 2.740 70 R HA 0.428 4.852 4.340 0.141 0.000 0.273 70 R C -1.955 174.466 176.300 0.201 0.000 0.998 70 R CA -1.233 54.975 56.100 0.181 0.000 0.900 70 R CB 3.853 34.222 30.300 0.115 0.000 1.223 70 R HN 0.454 8.914 8.270 0.317 0.000 0.466 71 I N -0.468 120.203 120.570 0.168 0.000 2.577 71 I HA 0.901 5.378 4.170 0.151 -0.216 0.305 71 I C -0.812 175.372 176.117 0.112 0.000 0.986 71 I CA -1.647 59.742 61.300 0.148 0.000 1.189 71 I CB 2.009 40.104 38.000 0.157 0.000 1.355 71 I HN -0.077 8.222 8.210 0.147 0.000 0.476 72 L N 0.451 121.735 121.223 0.102 0.000 2.409 72 L HA 0.543 5.082 4.340 0.099 -0.140 0.262 72 L C -1.707 175.230 176.870 0.112 0.000 0.992 72 L CA -1.425 53.472 54.840 0.094 0.000 0.817 72 L CB 4.367 46.466 42.059 0.067 0.000 1.350 72 L HN 0.684 8.920 8.230 0.098 0.054 0.411 73 H N 2.583 121.666 119.070 0.021 0.000 2.632 73 H HA 0.229 4.795 4.556 0.016 0.000 0.258 73 H C -0.415 174.920 175.328 0.012 0.000 1.278 73 H CA -0.530 55.527 56.048 0.015 0.000 1.352 73 H CB -0.231 29.537 29.762 0.010 0.000 1.418 73 H HN -0.006 8.265 8.280 0.173 0.113 0.513 74 K N 3.582 123.895 120.400 -0.144 0.000 3.291 74 K HA -0.245 4.010 4.320 -0.107 0.000 0.290 74 K C -0.651 175.945 176.600 -0.006 0.000 1.235 74 K CA 0.541 56.773 56.287 -0.093 0.000 0.848 74 K CB -2.111 30.335 32.500 -0.091 0.000 1.295 74 K HN 0.683 8.841 8.250 -0.154 0.000 0.497 75 G N -6.289 102.520 108.800 0.014 0.000 2.218 75 G HA2 -0.318 3.655 3.960 0.023 0.000 0.216 75 G HA3 -0.318 3.654 3.960 0.020 0.000 0.216 75 G C -0.754 174.171 174.900 0.041 0.000 0.994 75 G CA -0.141 44.975 45.100 0.026 0.000 0.637 75 G HN 0.055 8.323 8.290 0.012 0.029 0.505 76 E N 0.162 120.401 120.200 0.065 0.000 2.359 76 E HA 0.104 4.480 4.350 0.044 0.000 0.255 76 E C -1.646 174.992 176.600 0.064 0.000 1.191 76 E CA -1.440 54.998 56.400 0.064 0.000 0.952 76 E CB 1.512 31.260 29.700 0.080 0.000 1.152 76 E HN -0.846 7.381 8.360 0.082 0.183 0.496 77 E N 0.164 120.390 120.200 0.043 0.000 2.166 77 E HA 0.061 4.574 4.350 0.051 -0.133 0.275 77 E C -0.427 176.190 176.600 0.028 0.000 0.941 77 E CA -0.856 55.565 56.400 0.035 0.000 0.784 77 E CB 0.892 30.599 29.700 0.012 0.000 1.115 77 E HN 0.119 8.497 8.360 0.030 0.000 0.399 78 L N 5.133 126.381 121.223 0.042 0.000 2.586 78 L HA 0.378 4.718 4.340 -0.000 0.000 0.204 78 L C -0.341 176.542 176.870 0.022 0.000 1.053 78 L CA 0.254 55.111 54.840 0.030 0.000 0.856 78 L CB 1.884 43.982 42.059 0.065 0.000 1.192 78 L HN 0.379 8.644 8.230 0.059 0.000 0.484 79 A N -4.232 118.620 122.820 0.053 0.000 2.536 79 A HA 0.190 4.514 4.320 0.008 0.000 0.293 79 A C -2.580 175.038 177.584 0.056 0.000 1.119 79 A CA 0.042 52.114 52.037 0.058 0.000 0.654 79 A CB 1.875 20.966 19.000 0.152 0.000 1.291 79 A HN -0.777 7.415 8.150 0.070 0.000 0.439 80 K N -0.126 120.294 120.400 0.034 0.000 2.619 80 K HA 0.344 4.784 4.320 0.025 -0.106 0.251 80 K C -2.271 174.328 176.600 -0.001 0.000 0.987 80 K CA 0.020 56.312 56.287 0.007 0.000 0.844 80 K CB 2.463 34.943 32.500 -0.034 0.000 1.237 80 K HN 0.241 8.518 8.250 0.046 0.000 0.447 81 L N 4.060 125.163 121.223 -0.201 0.000 2.313 81 L HA 1.019 5.532 4.340 -0.070 -0.216 0.268 81 L C -1.230 175.251 176.870 -0.648 0.000 1.010 81 L CA -2.688 51.914 54.840 -0.395 0.000 0.814 81 L CB 3.257 44.929 42.059 -0.645 0.000 1.304 81 L HN 0.496 8.546 8.230 -0.301 0.000 0.441 82 E N -0.691 119.201 120.200 -0.513 0.000 2.278 82 E HA 0.390 4.473 4.350 -0.597 -0.091 0.272 82 E C -1.829 174.542 176.600 -0.381 0.000 0.890 82 E CA -1.146 54.917 56.400 -0.561 0.000 0.770 82 E CB 3.718 32.872 29.700 -0.909 0.000 1.212 82 E HN 0.168 8.231 8.360 -0.349 0.087 0.415 83 A N 6.999 129.719 122.820 -0.167 0.000 2.301 83 A HA 0.296 4.571 4.320 -0.076 0.000 0.287 83 A C -0.992 176.584 177.584 -0.013 0.000 1.274 83 A CA -0.840 51.190 52.037 -0.013 0.000 0.865 83 A CB 1.826 20.947 19.000 0.202 0.000 1.324 83 A HN 0.770 8.873 8.150 -0.078 0.000 0.508 84 K N -3.271 117.146 120.400 0.029 0.000 2.287 84 K HA 0.066 4.396 4.320 0.016 0.000 0.199 84 K C -0.342 176.285 176.600 0.045 0.000 1.061 84 K CA 1.112 57.422 56.287 0.037 0.000 0.976 84 K CB 1.101 33.608 32.500 0.011 0.000 0.898 84 K HN -0.036 8.475 8.250 0.051 -0.230 0.492 85 S N -3.123 112.481 115.700 -0.160 0.000 2.634 85 S HA 0.275 4.200 4.470 -0.909 0.000 0.296 85 S C 0.205 174.307 174.600 -0.829 0.000 1.104 85 S CA -1.547 56.300 58.200 -0.588 0.000 0.920 85 S CB 3.220 66.250 63.200 -0.284 0.000 1.111 85 S HN -0.612 7.659 8.310 -0.065 0.000 0.493 86 S N 2.123 117.067 115.700 -1.261 0.000 2.359 86 S HA -0.316 3.991 4.470 -0.271 0.000 0.224 86 S C 1.814 176.327 174.600 -0.145 0.000 1.035 86 S CA 3.560 61.447 58.200 -0.522 0.000 1.018 86 S CB -0.586 62.496 63.200 -0.197 0.000 0.876 86 S HN 0.582 8.036 8.310 -1.427 0.000 0.448 87 E N 0.089 120.203 120.200 -0.144 0.000 2.118 87 E HA -0.252 4.088 4.350 -0.016 0.000 0.195 87 E C 2.351 178.966 176.600 0.024 0.000 0.992 87 E CA 2.660 59.034 56.400 -0.044 0.000 0.804 87 E CB -0.839 28.827 29.700 -0.056 0.000 0.741 87 E HN 0.455 8.685 8.360 -0.218 0.000 0.458 88 E N -0.615 119.605 120.200 0.033 0.000 2.031 88 E HA -0.285 4.174 4.350 0.181 0.000 0.193 88 E C 2.462 179.279 176.600 0.362 0.000 0.994 88 E CA 2.726 59.242 56.400 0.193 0.000 0.800 88 E CB -0.070 29.741 29.700 0.184 0.000 0.752 88 E HN -0.809 7.399 8.360 -0.059 0.116 0.447 89 M N -2.456 117.319 119.600 0.291 0.000 2.202 89 M HA -0.307 4.461 4.480 0.479 0.000 0.262 89 M C 2.129 178.502 176.300 0.122 0.000 1.063 89 M CA 3.542 59.036 55.300 0.323 0.000 1.097 89 M CB -0.351 32.478 32.600 0.382 0.000 1.382 89 M HN -0.420 7.978 8.290 0.180 0.000 0.413 90 G N -2.496 106.370 108.800 0.109 0.000 2.443 90 G HA2 -0.346 3.623 3.960 0.015 0.000 0.219 90 G HA3 -0.346 3.643 3.960 0.048 0.000 0.219 90 G C 0.172 175.087 174.900 0.025 0.000 1.131 90 G CA 1.864 46.992 45.100 0.046 0.000 0.775 90 G HN 0.064 8.313 8.290 0.118 0.112 0.547 91 H N 2.605 121.655 119.070 -0.034 0.000 2.482 91 H HA -0.075 4.405 4.556 -0.127 0.000 0.286 91 H C 1.872 177.069 175.328 -0.218 0.000 1.017 91 H CA 2.864 58.831 56.048 -0.136 0.000 1.322 91 H CB 0.347 29.999 29.762 -0.182 0.000 1.426 91 H HN -0.475 7.784 8.280 0.204 0.144 0.546 92 W N -0.974 120.138 121.300 -0.314 0.000 2.481 92 W HA -0.174 4.222 4.660 -0.441 0.000 0.293 92 W C 1.837 178.030 176.519 -0.542 0.000 1.201 92 W CA 3.860 60.933 57.345 -0.453 0.000 1.328 92 W CB 0.252 29.453 29.460 -0.430 0.000 1.112 92 W HN -0.550 7.622 8.180 0.155 0.100 0.546 93 L N -1.508 119.498 121.223 -0.360 0.000 1.963 93 L HA -0.572 3.534 4.340 -0.390 0.000 0.220 93 L C 2.497 179.264 176.870 -0.173 0.000 1.076 93 L CA 3.575 58.235 54.840 -0.301 0.000 0.772 93 L CB -0.570 41.374 42.059 -0.192 0.000 0.892 93 L HN 0.434 8.472 8.230 -0.321 0.000 0.435 94 G N -3.896 104.809 108.800 -0.159 0.000 2.422 94 G HA2 -0.306 3.600 3.960 -0.091 0.000 0.218 94 G HA3 -0.306 3.584 3.960 -0.117 0.000 0.218 94 G C 0.935 175.739 174.900 -0.161 0.000 1.140 94 G CA 1.645 46.668 45.100 -0.129 0.000 0.775 94 G HN -0.612 7.582 8.290 -0.160 0.000 0.545 95 L N 2.364 123.423 121.223 -0.272 0.000 2.012 95 L HA -0.338 3.840 4.340 -0.269 0.000 0.210 95 L C 1.753 178.536 176.870 -0.145 0.000 1.073 95 L CA 2.716 57.372 54.840 -0.307 0.000 0.748 95 L CB 0.043 41.729 42.059 -0.621 0.000 0.891 95 L HN -0.810 7.143 8.230 -0.343 0.072 0.431 96 L N -2.282 118.896 121.223 -0.076 0.000 2.005 96 L HA -0.448 3.918 4.340 0.044 0.000 0.207 96 L C 2.333 179.202 176.870 -0.002 0.000 1.072 96 L CA 3.166 58.017 54.840 0.019 0.000 0.744 96 L CB -0.388 41.727 42.059 0.093 0.000 0.895 96 L HN 0.251 8.312 8.230 -0.104 0.106 0.433 97 L N -1.876 119.333 121.223 -0.025 0.000 2.010 97 L HA -0.438 3.901 4.340 -0.002 0.000 0.219 97 L C 1.656 178.514 176.870 -0.019 0.000 1.077 97 L CA 3.139 57.968 54.840 -0.018 0.000 0.773 97 L CB -0.089 41.952 42.059 -0.030 0.000 0.892 97 L HN -0.150 8.051 8.230 -0.048 0.000 0.436 98 S N -4.027 111.652 115.700 -0.034 0.000 2.374 98 S HA -0.346 4.110 4.470 -0.023 0.000 0.227 98 S C 1.661 176.252 174.600 -0.014 0.000 1.037 98 S CA 2.634 60.817 58.200 -0.028 0.000 1.024 98 S CB 0.163 63.338 63.200 -0.043 0.000 0.861 98 S HN -0.482 7.797 8.310 -0.052 0.000 0.456 99 E N 1.948 122.142 120.200 -0.010 0.000 2.047 99 E HA -0.109 4.245 4.350 0.008 0.000 0.191 99 E C 0.911 177.510 176.600 -0.001 0.000 0.987 99 E CA 1.006 57.409 56.400 0.004 0.000 0.799 99 E CB 0.300 30.012 29.700 0.019 0.000 0.752 99 E HN -0.389 7.865 8.360 -0.017 0.096 0.449 100 S N -0.567 115.134 115.700 0.001 0.000 3.829 100 S HA -0.181 4.463 4.470 -0.010 -0.181 0.250 100 S C -0.083 174.515 174.600 -0.004 0.000 1.263 100 S CA 0.522 58.722 58.200 -0.000 0.000 0.955 100 S CB -1.049 62.161 63.200 0.015 0.000 1.611 100 S HN -0.036 8.170 8.310 0.006 0.107 0.483 101 G N 2.990 111.787 108.800 -0.004 0.000 2.673 101 G HA2 -0.161 3.797 3.960 -0.004 0.000 0.566 101 G HA3 -0.161 3.795 3.960 -0.007 0.000 0.566 101 G C -2.326 172.574 174.900 -0.000 0.000 1.170 101 G CA -0.264 44.834 45.100 -0.004 0.000 1.242 101 G HN -0.143 8.113 8.290 -0.004 0.031 0.568 102 S N 0.632 116.335 115.700 0.005 0.000 2.543 102 S HA 0.175 4.648 4.470 0.004 0.000 0.273 102 S C -0.881 173.726 174.600 0.013 0.000 1.152 102 S CA -0.227 57.978 58.200 0.008 0.000 0.910 102 S CB 1.912 65.119 63.200 0.011 0.000 1.105 102 S HN -0.398 7.917 8.310 0.007 0.000 0.465 103 G N 3.463 112.270 108.800 0.011 0.000 2.297 103 G HA2 -0.098 3.870 3.960 0.014 0.000 0.209 103 G HA3 -0.098 3.872 3.960 0.017 0.000 0.209 103 G C -2.628 172.278 174.900 0.010 0.000 1.267 103 G CA -0.303 44.805 45.100 0.013 0.000 1.127 103 G HN -0.254 8.041 8.290 0.008 0.000 0.498 104 P HA 0.127 4.551 4.420 0.007 0.000 0.239 104 P C -1.221 176.083 177.300 0.007 0.000 1.184 104 P CA 0.473 63.578 63.100 0.009 0.000 0.760 104 P CB 0.481 32.188 31.700 0.010 0.000 0.884 105 S N -0.199 115.505 115.700 0.006 0.000 2.498 105 S HA 0.058 4.529 4.470 0.003 0.000 0.324 105 S C -0.271 174.329 174.600 0.000 0.000 1.071 105 S CA -0.492 57.710 58.200 0.003 0.000 1.113 105 S CB -0.187 63.016 63.200 0.004 0.000 0.976 105 S HN -0.630 7.573 8.310 0.008 0.112 0.462 106 S N 6.140 121.840 115.700 -0.002 0.000 3.812 106 S HA -0.191 4.277 4.470 -0.004 0.000 0.341 106 S C -1.185 173.414 174.600 -0.002 0.000 1.057 106 S CA 0.465 58.663 58.200 -0.003 0.000 1.015 106 S CB -0.625 62.572 63.200 -0.006 0.000 0.893 106 S HN 0.631 8.940 8.310 -0.001 0.000 0.476 107 G N 0.000 108.800 108.800 -0.000 0.000 5.446 107 G HA2 0.000 nan 3.960 nan 0.000 0.244 107 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 107 G CA 0.000 45.100 45.100 0.000 0.000 0.502 107 G HN 0.000 8.290 8.290 0.000 0.000 0.925