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 1wli_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLPGTFFEVL KNEGVVAIAT QGEDGPHLVN TWNSYLKVLD GNRIVVPVGG DATA SEQUENCE MHKTEANVAR DERVLMTLGS RKVAGRNGPG TGFLIRGSAA FRTDGPEFEA DATA SEQUENCE IARFKWARAA LVITVVSAEQ TY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.271 176.300 -0.048 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.022 0.000 0.988 1 M CB 0.000 32.574 32.600 -0.044 0.000 1.302 2 L N 5.453 126.612 121.223 -0.107 0.000 2.513 2 L HA 0.314 4.654 4.340 -0.000 0.000 0.272 2 L C -2.015 174.866 176.870 0.019 0.000 1.187 2 L CA -1.396 53.279 54.840 -0.275 0.000 0.895 2 L CB -0.161 41.540 42.059 -0.597 0.000 1.147 2 L HN 0.185 nan 8.230 nan 0.000 0.483 3 P HA 0.149 nan 4.420 nan 0.000 0.278 3 P C 0.683 178.184 177.300 0.334 0.000 1.258 3 P CA -0.545 62.661 63.100 0.176 0.000 0.811 3 P CB 1.006 32.820 31.700 0.189 0.000 1.063 4 G N 0.458 109.441 108.800 0.305 0.000 2.469 4 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.219 4 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.219 4 G C 1.259 176.348 174.900 0.316 0.000 1.150 4 G CA 1.357 46.651 45.100 0.324 0.000 0.763 4 G HN 0.519 nan 8.290 nan 0.000 0.561 5 T N 0.695 115.419 114.554 0.284 0.000 2.759 5 T HA -0.158 4.192 4.350 -0.000 0.000 0.269 5 T C 1.895 176.758 174.700 0.272 0.000 1.042 5 T CA 1.212 63.496 62.100 0.308 0.000 1.140 5 T CB -0.293 68.825 68.868 0.416 0.000 0.864 5 T HN 0.326 nan 8.240 nan 0.000 0.455 6 F N 1.336 121.196 119.950 -0.150 0.000 2.095 6 F HA -0.104 4.422 4.527 -0.000 0.000 0.298 6 F C 1.681 177.264 175.800 -0.361 0.000 1.104 6 F CA 1.281 58.894 58.000 -0.644 0.000 1.232 6 F CB -0.542 37.746 39.000 -1.187 0.000 0.987 6 F HN 0.098 nan 8.300 nan 0.000 0.475 7 F N 0.755 120.691 119.950 -0.024 0.000 2.269 7 F HA -0.131 4.396 4.527 -0.000 0.000 0.301 7 F C 2.396 178.130 175.800 -0.109 0.000 1.082 7 F CA 1.493 59.431 58.000 -0.103 0.000 1.360 7 F CB -0.832 38.193 39.000 0.041 0.000 1.041 7 F HN 0.047 nan 8.300 nan 0.000 0.512 8 E N 0.466 120.736 120.200 0.116 0.000 2.072 8 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 8 E C 2.266 178.868 176.600 0.005 0.000 0.985 8 E CA 0.948 57.392 56.400 0.073 0.000 0.801 8 E CB -0.428 29.334 29.700 0.103 0.000 0.750 8 E HN 0.142 nan 8.360 nan 0.000 0.452 9 V N 0.763 120.653 119.914 -0.041 0.000 2.392 9 V HA -0.258 3.862 4.120 -0.000 0.000 0.249 9 V C 2.303 178.310 176.094 -0.145 0.000 1.059 9 V CA 1.595 63.850 62.300 -0.075 0.000 1.051 9 V CB -0.455 31.326 31.823 -0.069 0.000 0.658 9 V HN 0.355 nan 8.190 nan 0.000 0.455 10 L N -0.612 120.453 121.223 -0.264 0.000 2.362 10 L HA -0.129 4.211 4.340 -0.000 0.000 0.219 10 L C 2.269 179.100 176.870 -0.065 0.000 1.134 10 L CA 1.218 55.930 54.840 -0.215 0.000 0.807 10 L CB -0.547 41.339 42.059 -0.289 0.000 0.927 10 L HN 0.354 nan 8.230 nan 0.000 0.447 11 K N -0.362 120.020 120.400 -0.030 0.000 2.432 11 K HA 0.038 4.358 4.320 -0.000 0.000 0.196 11 K C 0.261 176.862 176.600 0.002 0.000 1.038 11 K CA 0.230 56.520 56.287 0.005 0.000 0.986 11 K CB 0.125 32.637 32.500 0.020 0.000 0.782 11 K HN 0.338 nan 8.250 nan 0.000 0.485 12 N N 1.073 119.768 118.700 -0.008 0.000 2.335 12 N HA 0.100 4.840 4.740 -0.000 0.000 0.304 12 N C -0.840 174.672 175.510 0.003 0.000 1.135 12 N CA -0.465 52.584 53.050 -0.001 0.000 0.817 12 N CB 2.028 40.516 38.487 0.002 0.000 1.294 12 N HN -0.046 nan 8.380 nan 0.000 0.497 13 E N -0.160 120.043 120.200 0.006 0.000 2.345 13 E HA 0.664 5.014 4.350 -0.000 0.000 0.259 13 E C -0.194 176.443 176.600 0.061 0.000 1.117 13 E CA -0.255 56.159 56.400 0.023 0.000 0.913 13 E CB 0.836 30.520 29.700 -0.027 0.000 1.057 13 E HN 0.714 nan 8.360 nan 0.000 0.432 14 G N -0.056 108.831 108.800 0.145 0.000 2.322 14 G HA2 0.318 4.277 3.960 -0.000 0.000 0.295 14 G HA3 0.318 4.277 3.960 -0.000 0.000 0.295 14 G C -1.661 173.344 174.900 0.176 0.000 1.369 14 G CA -0.464 44.722 45.100 0.142 0.000 0.821 14 G HN 0.442 nan 8.290 nan 0.000 0.536 15 V N 0.662 120.586 119.914 0.017 0.000 2.350 15 V HA 0.496 4.616 4.120 -0.000 0.000 0.276 15 V C 0.388 176.395 176.094 -0.144 0.000 1.028 15 V CA -0.587 61.604 62.300 -0.181 0.000 0.860 15 V CB 1.064 32.743 31.823 -0.240 0.000 0.990 15 V HN 0.610 nan 8.190 nan 0.000 0.453 16 V N 4.323 124.132 119.914 -0.175 0.000 2.567 16 V HA 0.774 4.894 4.120 -0.000 0.000 0.289 16 V C 0.505 176.515 176.094 -0.139 0.000 1.049 16 V CA -0.245 61.986 62.300 -0.113 0.000 0.969 16 V CB 1.581 33.356 31.823 -0.079 0.000 0.995 16 V HN 0.988 nan 8.190 nan 0.000 0.471 17 A N 5.652 128.415 122.820 -0.093 0.000 2.371 17 A HA 0.903 5.223 4.320 -0.000 0.000 0.311 17 A C -0.941 176.603 177.584 -0.067 0.000 1.068 17 A CA -0.542 51.435 52.037 -0.101 0.000 0.744 17 A CB 1.008 19.951 19.000 -0.094 0.000 1.239 17 A HN 0.738 nan 8.150 nan 0.000 0.435 18 I N 1.944 122.469 120.570 -0.075 0.000 2.439 18 I HA 0.539 4.709 4.170 -0.000 0.000 0.285 18 I C 0.348 176.438 176.117 -0.046 0.000 1.021 18 I CA -0.309 60.964 61.300 -0.045 0.000 1.091 18 I CB 1.940 39.920 38.000 -0.033 0.000 1.242 18 I HN 0.705 nan 8.210 nan 0.000 0.439 19 A N 4.561 127.368 122.820 -0.022 0.000 2.305 19 A HA 0.901 5.221 4.320 -0.000 0.000 0.322 19 A C -0.005 177.597 177.584 0.029 0.000 1.187 19 A CA -0.368 51.663 52.037 -0.010 0.000 0.825 19 A CB 0.918 19.913 19.000 -0.009 0.000 1.164 19 A HN 0.697 nan 8.150 nan 0.000 0.498 20 T N -0.445 114.146 114.554 0.060 0.000 2.887 20 T HA 0.586 4.936 4.350 -0.000 0.000 0.292 20 T C -0.492 174.258 174.700 0.083 0.000 1.087 20 T CA -0.772 61.378 62.100 0.084 0.000 1.009 20 T CB 1.360 70.302 68.868 0.123 0.000 1.203 20 T HN 0.558 nan 8.240 nan 0.000 0.518 21 Q N 0.549 120.389 119.800 0.067 0.000 2.307 21 Q HA 0.580 4.920 4.340 -0.000 0.000 0.259 21 Q C 0.166 176.198 176.000 0.053 0.000 0.998 21 Q CA 0.042 55.877 55.803 0.053 0.000 0.923 21 Q CB 0.280 29.041 28.738 0.038 0.000 1.196 21 Q HN 1.017 nan 8.270 nan 0.000 0.416 22 G N 2.750 111.581 108.800 0.052 0.000 2.552 22 G HA2 0.200 4.160 3.960 -0.000 0.000 0.318 22 G HA3 0.200 4.160 3.960 -0.000 0.000 0.318 22 G C -0.070 174.836 174.900 0.009 0.000 1.240 22 G CA -0.488 44.625 45.100 0.022 0.000 1.002 22 G HN 0.796 nan 8.290 nan 0.000 0.493 23 E N -0.868 119.328 120.200 -0.008 0.000 2.106 23 E HA -0.114 4.236 4.350 -0.000 0.000 0.192 23 E C 0.550 177.150 176.600 -0.001 0.000 0.984 23 E CA 1.129 57.526 56.400 -0.006 0.000 0.806 23 E CB 0.247 29.938 29.700 -0.014 0.000 0.750 23 E HN 0.424 nan 8.360 nan 0.000 0.458 24 D N -0.568 119.831 120.400 -0.001 0.000 2.501 24 D HA 0.217 4.857 4.640 -0.000 0.000 0.226 24 D C -0.170 176.138 176.300 0.013 0.000 1.198 24 D CA 0.311 54.313 54.000 0.004 0.000 0.830 24 D CB 0.448 41.248 40.800 -0.000 0.000 1.014 24 D HN 0.216 nan 8.370 nan 0.000 0.496 25 G N 0.336 109.148 108.800 0.019 0.000 2.359 25 G HA2 0.024 3.984 3.960 -0.000 0.000 0.303 25 G HA3 0.024 3.984 3.960 -0.000 0.000 0.303 25 G C -2.893 172.033 174.900 0.045 0.000 1.293 25 G CA -0.952 44.164 45.100 0.028 0.000 0.964 25 G HN -0.053 nan 8.290 nan 0.000 0.531 26 P HA 0.344 nan 4.420 nan 0.000 0.272 26 P C -0.883 176.491 177.300 0.125 0.000 1.230 26 P CA 0.289 63.428 63.100 0.066 0.000 0.788 26 P CB 0.935 32.658 31.700 0.038 0.000 0.949 27 H N 0.495 119.569 119.070 0.007 0.000 2.621 27 H HA 0.700 5.256 4.556 -0.000 0.000 0.360 27 H C -1.427 173.903 175.328 0.003 0.000 1.163 27 H CA -0.819 55.232 56.048 0.006 0.000 1.194 27 H CB 1.067 30.837 29.762 0.014 0.000 1.649 27 H HN 0.192 nan 8.280 nan 0.000 0.532 28 L N 5.633 126.503 121.223 -0.588 0.000 2.476 28 L HA 0.539 4.878 4.340 -0.000 0.000 0.269 28 L C -1.352 175.229 176.870 -0.482 0.000 0.965 28 L CA -0.616 53.997 54.840 -0.377 0.000 0.845 28 L CB 1.197 43.132 42.059 -0.206 0.000 1.259 28 L HN 0.560 nan 8.230 nan 0.000 0.403 29 V N 1.814 121.548 119.914 -0.299 0.000 3.164 29 V HA 0.777 4.897 4.120 -0.000 0.000 0.313 29 V C -0.654 175.337 176.094 -0.172 0.000 1.188 29 V CA -0.778 61.392 62.300 -0.217 0.000 1.058 29 V CB 2.315 34.066 31.823 -0.120 0.000 1.110 29 V HN 0.837 nan 8.190 nan 0.000 0.453 30 N N -0.710 117.880 118.700 -0.184 0.000 2.405 30 N HA 0.800 5.540 4.740 -0.000 0.000 0.285 30 N C -0.814 174.543 175.510 -0.254 0.000 1.262 30 N CA -0.448 52.455 53.050 -0.245 0.000 0.773 30 N CB 2.369 40.643 38.487 -0.355 0.000 1.490 30 N HN 1.054 nan 8.380 nan 0.000 0.486 31 T N -1.230 113.140 114.554 -0.307 0.000 2.618 31 T HA 0.549 4.899 4.350 -0.000 0.000 0.286 31 T C -1.808 172.580 174.700 -0.519 0.000 1.027 31 T CA -0.543 61.358 62.100 -0.332 0.000 1.063 31 T CB 0.385 69.216 68.868 -0.062 0.000 1.440 31 T HN 0.369 nan 8.240 nan 0.000 0.505 32 W N 1.485 122.590 121.300 -0.324 0.000 2.578 32 W HA 0.450 5.109 4.660 -0.001 0.000 0.346 32 W C 1.298 177.711 176.519 -0.175 0.000 1.075 32 W CA -0.721 56.413 57.345 -0.351 0.000 1.233 32 W CB 0.850 29.883 29.460 -0.712 0.000 1.358 32 W HN 0.646 nan 8.180 nan 0.000 0.574 33 N N 0.361 119.153 118.700 0.153 0.000 2.094 33 N HA -0.223 4.517 4.740 -0.000 0.000 0.191 33 N C 1.852 177.428 175.510 0.110 0.000 1.023 33 N CA 2.081 55.174 53.050 0.072 0.000 0.857 33 N CB -0.562 37.944 38.487 0.033 0.000 1.013 33 N HN 0.417 nan 8.380 nan 0.000 0.426 34 S N -1.111 114.689 115.700 0.166 0.000 2.522 34 S HA -0.009 4.461 4.470 -0.000 0.000 0.227 34 S C 1.680 176.546 174.600 0.444 0.000 0.986 34 S CA 0.226 58.562 58.200 0.226 0.000 0.929 34 S CB -0.576 62.735 63.200 0.185 0.000 0.769 34 S HN 0.464 nan 8.310 nan 0.000 0.529 35 Y N 1.119 121.536 120.300 0.195 0.000 2.523 35 Y HA 0.349 4.899 4.550 0.000 0.000 0.279 35 Y C 0.796 176.762 175.900 0.110 0.000 1.139 35 Y CA -0.663 57.537 58.100 0.167 0.000 1.296 35 Y CB 0.148 38.623 38.460 0.026 0.000 1.045 35 Y HN 0.200 nan 8.280 nan 0.000 0.538 36 L N 2.141 123.502 121.223 0.229 0.000 2.416 36 L HA 0.129 4.469 4.340 -0.000 0.000 0.272 36 L C -0.159 176.784 176.870 0.122 0.000 1.161 36 L CA 0.012 54.930 54.840 0.130 0.000 0.845 36 L CB 0.404 42.508 42.059 0.075 0.000 1.119 36 L HN -0.064 nan 8.230 nan 0.000 0.464 37 K N 2.908 123.366 120.400 0.096 0.000 2.292 37 K HA 0.520 4.840 4.320 -0.000 0.000 0.257 37 K C -0.893 175.766 176.600 0.100 0.000 0.940 37 K CA -0.671 55.671 56.287 0.091 0.000 0.811 37 K CB 2.503 35.039 32.500 0.059 0.000 1.120 37 K HN 0.214 nan 8.250 nan 0.000 0.428 38 V N 4.573 124.574 119.914 0.145 0.000 2.427 38 V HA 0.463 4.582 4.120 -0.000 0.000 0.286 38 V C 0.170 176.344 176.094 0.133 0.000 1.034 38 V CA -0.848 61.555 62.300 0.173 0.000 0.893 38 V CB 1.277 33.301 31.823 0.334 0.000 0.982 38 V HN 0.513 nan 8.190 nan 0.000 0.452 39 L N 2.501 123.778 121.223 0.090 0.000 2.322 39 L HA 0.611 4.950 4.340 -0.000 0.000 0.269 39 L C -0.160 176.744 176.870 0.057 0.000 1.012 39 L CA -1.093 53.783 54.840 0.061 0.000 0.815 39 L CB 1.538 43.617 42.059 0.034 0.000 1.295 39 L HN 0.478 nan 8.230 nan 0.000 0.438 40 D N 1.070 121.494 120.400 0.040 0.000 2.419 40 D HA 0.193 4.833 4.640 -0.000 0.000 0.236 40 D C 1.052 177.364 176.300 0.020 0.000 1.165 40 D CA 1.503 55.521 54.000 0.029 0.000 0.882 40 D CB 0.825 41.635 40.800 0.016 0.000 1.201 40 D HN 0.854 nan 8.370 nan 0.000 0.443 41 G N 1.633 110.441 108.800 0.014 0.000 2.137 41 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.237 41 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.237 41 G C 0.221 175.119 174.900 -0.003 0.000 1.002 41 G CA 0.126 45.229 45.100 0.005 0.000 0.702 41 G HN 0.609 nan 8.290 nan 0.000 0.515 42 N N -1.298 117.401 118.700 -0.002 0.000 2.758 42 N HA -0.154 4.586 4.740 -0.000 0.000 0.248 42 N C 0.235 175.721 175.510 -0.041 0.000 1.076 42 N CA 1.764 54.795 53.050 -0.032 0.000 0.696 42 N CB -0.851 37.607 38.487 -0.048 0.000 0.979 42 N HN 0.888 nan 8.380 nan 0.000 0.550 43 R N 0.228 120.719 120.500 -0.015 0.000 2.514 43 R HA 0.649 4.989 4.340 -0.000 0.000 0.301 43 R C 0.180 176.478 176.300 -0.003 0.000 0.962 43 R CA -0.573 55.518 56.100 -0.016 0.000 0.882 43 R CB 1.612 31.910 30.300 -0.004 0.000 1.143 43 R HN 0.112 nan 8.270 nan 0.000 0.452 44 I N 3.078 123.639 120.570 -0.015 0.000 2.406 44 I HA 0.314 4.484 4.170 -0.000 0.000 0.290 44 I C -0.504 175.608 176.117 -0.008 0.000 0.999 44 I CA -1.041 60.266 61.300 0.011 0.000 1.124 44 I CB 2.036 40.047 38.000 0.017 0.000 1.289 44 I HN 0.208 nan 8.210 nan 0.000 0.441 45 V N 7.028 126.945 119.914 0.005 0.000 2.435 45 V HA 0.450 4.570 4.120 -0.000 0.000 0.290 45 V C -0.039 176.045 176.094 -0.016 0.000 1.030 45 V CA -0.716 61.570 62.300 -0.023 0.000 0.881 45 V CB 1.930 33.739 31.823 -0.023 0.000 0.983 45 V HN 0.385 nan 8.190 nan 0.000 0.445 46 V N 6.541 126.426 119.914 -0.048 0.000 2.495 46 V HA 0.456 4.576 4.120 -0.000 0.000 0.298 46 V C -2.299 173.760 176.094 -0.058 0.000 1.031 46 V CA -1.976 60.306 62.300 -0.030 0.000 0.871 46 V CB 2.318 34.119 31.823 -0.036 0.000 0.988 46 V HN 0.756 nan 8.190 nan 0.000 0.432 47 P HA 0.218 nan 4.420 nan 0.000 0.282 47 P C -0.785 176.563 177.300 0.080 0.000 1.262 47 P CA -0.060 62.932 63.100 -0.180 0.000 0.773 47 P CB 1.329 32.639 31.700 -0.649 0.000 0.879 48 V N 4.094 124.082 119.914 0.124 0.000 2.347 48 V HA 0.394 4.514 4.120 -0.000 0.000 0.280 48 V C 1.380 177.689 176.094 0.358 0.000 1.021 48 V CA 0.349 62.801 62.300 0.253 0.000 0.847 48 V CB 0.899 32.883 31.823 0.270 0.000 0.990 48 V HN 0.791 nan 8.190 nan 0.000 0.444 49 G N 3.251 112.321 108.800 0.450 0.000 2.692 49 G HA2 0.301 4.260 3.960 -0.000 0.000 0.209 49 G HA3 0.301 4.260 3.960 -0.000 0.000 0.209 49 G C 0.995 175.995 174.900 0.167 0.000 1.166 49 G CA 0.812 46.163 45.100 0.418 0.000 0.844 49 G HN 0.811 nan 8.290 nan 0.000 0.596 50 G N -0.200 108.653 108.800 0.088 0.000 2.964 50 G HA2 0.315 4.275 3.960 -0.000 0.000 0.191 50 G HA3 0.315 4.275 3.960 -0.000 0.000 0.191 50 G C 0.807 175.627 174.900 -0.134 0.000 1.978 50 G CA 0.281 45.392 45.100 0.019 0.000 0.861 50 G HN 0.369 nan 8.290 nan 0.000 0.584 51 M N 0.881 120.486 119.600 0.009 0.000 2.393 51 M HA -0.192 4.287 4.480 -0.000 0.000 0.201 51 M C 0.912 177.177 176.300 -0.058 0.000 0.403 51 M CA 0.307 55.642 55.300 0.059 0.000 0.471 51 M CB -1.501 31.207 32.600 0.181 0.000 1.669 51 M HN 0.542 nan 8.290 nan 0.000 0.864 52 H N 0.196 119.287 119.070 0.035 0.000 2.395 52 H HA 0.011 4.566 4.556 -0.000 0.000 0.299 52 H C 1.806 177.099 175.328 -0.059 0.000 1.070 52 H CA 1.695 57.719 56.048 -0.040 0.000 1.356 52 H CB 0.146 29.892 29.762 -0.027 0.000 1.401 52 H HN 0.581 nan 8.280 nan 0.000 0.524 53 K N -0.031 120.417 120.400 0.080 0.000 2.062 53 K HA -0.052 4.268 4.320 -0.000 0.000 0.205 53 K C 2.211 178.812 176.600 0.000 0.000 1.051 53 K CA 1.339 57.602 56.287 -0.040 0.000 0.941 53 K CB -0.013 32.350 32.500 -0.228 0.000 0.719 53 K HN 0.062 nan 8.250 nan 0.000 0.440 54 T N 1.376 116.006 114.554 0.127 0.000 2.720 54 T HA -0.213 4.137 4.350 -0.000 0.000 0.268 54 T C 1.789 176.564 174.700 0.125 0.000 1.037 54 T CA 1.593 63.815 62.100 0.203 0.000 1.144 54 T CB -0.145 68.886 68.868 0.272 0.000 0.864 54 T HN 0.377 nan 8.240 nan 0.000 0.444 55 E N 0.620 120.775 120.200 -0.074 0.000 2.077 55 E HA -0.107 4.243 4.350 -0.000 0.000 0.193 55 E C 2.385 178.867 176.600 -0.197 0.000 0.989 55 E CA 0.965 57.088 56.400 -0.462 0.000 0.800 55 E CB -0.200 28.934 29.700 -0.943 0.000 0.746 55 E HN 0.479 nan 8.360 nan 0.000 0.452 56 A N 1.186 123.942 122.820 -0.107 0.000 1.902 56 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 56 A C 1.898 179.472 177.584 -0.017 0.000 1.181 56 A CA 1.600 53.603 52.037 -0.057 0.000 0.623 56 A CB -0.595 18.378 19.000 -0.045 0.000 0.818 56 A HN 0.262 nan 8.150 nan 0.000 0.443 57 N N 0.208 118.912 118.700 0.008 0.000 2.120 57 N HA -0.117 4.623 4.740 -0.000 0.000 0.188 57 N C 1.619 177.167 175.510 0.062 0.000 1.024 57 N CA 1.540 54.613 53.050 0.037 0.000 0.852 57 N CB -0.637 37.890 38.487 0.067 0.000 1.003 57 N HN 0.254 nan 8.380 nan 0.000 0.424 58 V N 1.409 121.384 119.914 0.100 0.000 2.407 58 V HA -0.158 3.962 4.120 -0.000 0.000 0.248 58 V C 2.326 178.477 176.094 0.096 0.000 1.055 58 V CA 1.637 64.022 62.300 0.141 0.000 1.049 58 V CB -0.922 31.081 31.823 0.300 0.000 0.662 58 V HN 0.299 nan 8.190 nan 0.000 0.455 59 A N -0.090 122.763 122.820 0.055 0.000 1.972 59 A HA -0.199 4.120 4.320 -0.000 0.000 0.219 59 A C 2.368 179.969 177.584 0.029 0.000 1.169 59 A CA 1.624 53.681 52.037 0.034 0.000 0.635 59 A CB -0.391 18.609 19.000 0.000 0.000 0.810 59 A HN 0.538 nan 8.150 nan 0.000 0.446 60 R N -1.389 119.127 120.500 0.026 0.000 2.173 60 R HA 0.047 4.387 4.340 -0.000 0.000 0.208 60 R C -0.456 175.861 176.300 0.028 0.000 1.035 60 R CA 0.933 57.046 56.100 0.022 0.000 1.004 60 R CB 0.209 30.518 30.300 0.015 0.000 0.917 60 R HN 0.440 nan 8.270 nan 0.000 0.462 61 D N 0.318 120.741 120.400 0.039 0.000 2.452 61 D HA -0.033 4.606 4.640 -0.000 0.000 0.226 61 D C 0.338 176.670 176.300 0.052 0.000 1.366 61 D CA -0.196 53.827 54.000 0.039 0.000 0.986 61 D CB 1.084 41.904 40.800 0.034 0.000 1.420 61 D HN 0.038 nan 8.370 nan 0.000 0.583 62 E N 3.052 123.282 120.200 0.050 0.000 2.482 62 E HA -0.051 4.299 4.350 -0.000 0.000 0.196 62 E C -0.121 176.507 176.600 0.046 0.000 1.047 62 E CA 0.119 56.555 56.400 0.060 0.000 0.869 62 E CB 0.056 29.788 29.700 0.053 0.000 0.836 62 E HN 0.376 nan 8.360 nan 0.000 0.520 63 R N 1.286 121.808 120.500 0.036 0.000 2.347 63 R HA 0.293 4.633 4.340 -0.000 0.000 0.304 63 R C 0.167 176.485 176.300 0.030 0.000 1.072 63 R CA -0.100 56.016 56.100 0.027 0.000 0.980 63 R CB 1.281 31.594 30.300 0.021 0.000 0.986 63 R HN 0.089 nan 8.270 nan 0.000 0.448 64 V N 0.707 120.634 119.914 0.022 0.000 3.102 64 V HA 0.663 4.783 4.120 -0.000 0.000 0.312 64 V C -1.072 175.029 176.094 0.012 0.000 1.135 64 V CA -1.247 61.066 62.300 0.022 0.000 1.022 64 V CB 1.994 33.830 31.823 0.021 0.000 1.056 64 V HN 0.388 nan 8.190 nan 0.000 0.436 65 L N 3.040 124.270 121.223 0.011 0.000 2.362 65 L HA 0.776 5.116 4.340 -0.000 0.000 0.271 65 L C -0.290 176.583 176.870 0.005 0.000 1.002 65 L CA -0.403 54.443 54.840 0.009 0.000 0.818 65 L CB 1.779 43.844 42.059 0.010 0.000 1.298 65 L HN 0.966 nan 8.230 nan 0.000 0.420 66 M N 2.305 121.913 119.600 0.013 0.000 2.393 66 M HA 0.702 5.182 4.480 -0.000 0.000 0.299 66 M C -1.178 175.148 176.300 0.042 0.000 1.103 66 M CA -0.228 55.082 55.300 0.017 0.000 0.910 66 M CB 2.143 34.755 32.600 0.019 0.000 1.659 66 M HN 0.746 nan 8.290 nan 0.000 0.445 67 T N 3.402 117.975 114.554 0.031 0.000 2.907 67 T HA 0.852 5.202 4.350 -0.000 0.000 0.292 67 T C -0.703 174.024 174.700 0.046 0.000 1.043 67 T CA -0.793 61.340 62.100 0.054 0.000 1.003 67 T CB 1.824 70.705 68.868 0.022 0.000 1.084 67 T HN 0.958 nan 8.240 nan 0.000 0.483 68 L N -1.351 119.925 121.223 0.088 0.000 2.775 68 L HA 0.956 5.295 4.340 -0.000 0.000 0.263 68 L C -0.569 176.357 176.870 0.094 0.000 1.017 68 L CA -0.894 53.979 54.840 0.056 0.000 0.891 68 L CB 1.394 43.473 42.059 0.033 0.000 1.482 68 L HN 1.193 nan 8.230 nan 0.000 0.410 69 G N -0.218 108.606 108.800 0.040 0.000 2.428 69 G HA2 0.568 4.527 3.960 -0.000 0.000 0.304 69 G HA3 0.568 4.527 3.960 -0.000 0.000 0.304 69 G C -1.940 172.965 174.900 0.009 0.000 1.303 69 G CA 0.017 45.145 45.100 0.047 0.000 0.825 69 G HN 0.949 nan 8.290 nan 0.000 0.484 70 S N -1.584 114.119 115.700 0.005 0.000 2.562 70 S HA 0.472 4.942 4.470 -0.000 0.000 0.274 70 S C 0.541 175.138 174.600 -0.006 0.000 1.160 70 S CA -0.383 57.817 58.200 -0.001 0.000 0.933 70 S CB 1.973 65.181 63.200 0.014 0.000 1.100 70 S HN 0.801 nan 8.310 nan 0.000 0.468 71 R N 2.786 123.276 120.500 -0.017 0.000 2.280 71 R HA 0.223 4.563 4.340 -0.000 0.000 0.207 71 R C 1.305 177.615 176.300 0.017 0.000 1.043 71 R CA 1.400 57.493 56.100 -0.011 0.000 1.006 71 R CB -0.056 30.233 30.300 -0.018 0.000 0.885 71 R HN 0.613 nan 8.270 nan 0.000 0.467 72 K N -0.921 119.491 120.400 0.018 0.000 2.444 72 K HA 0.132 4.451 4.320 -0.000 0.000 0.193 72 K C -0.517 176.105 176.600 0.036 0.000 1.024 72 K CA 0.117 56.419 56.287 0.024 0.000 1.077 72 K CB 0.841 33.352 32.500 0.018 0.000 0.833 72 K HN -0.073 nan 8.250 nan 0.000 0.517 73 V N 1.709 121.651 119.914 0.048 0.000 2.417 73 V HA 0.350 4.469 4.120 -0.000 0.000 0.291 73 V C -0.042 176.098 176.094 0.077 0.000 1.024 73 V CA -1.323 61.016 62.300 0.066 0.000 0.861 73 V CB 1.272 33.146 31.823 0.085 0.000 0.985 73 V HN 0.141 nan 8.190 nan 0.000 0.436 74 A N 3.983 126.845 122.820 0.070 0.000 2.520 74 A HA 0.617 4.937 4.320 -0.000 0.000 0.245 74 A C 0.841 178.470 177.584 0.075 0.000 1.072 74 A CA 0.637 52.715 52.037 0.068 0.000 0.761 74 A CB 0.111 19.141 19.000 0.049 0.000 1.004 74 A HN 1.095 nan 8.150 nan 0.000 0.499 75 G N 0.594 109.444 108.800 0.083 0.000 2.568 75 G HA2 0.415 4.375 3.960 -0.000 0.000 0.293 75 G HA3 0.415 4.375 3.960 -0.000 0.000 0.293 75 G C 0.771 175.655 174.900 -0.026 0.000 1.347 75 G CA -0.586 44.547 45.100 0.054 0.000 1.039 75 G HN 0.736 nan 8.290 nan 0.000 0.523 76 R N -0.603 119.842 120.500 -0.092 0.000 2.115 76 R HA 0.008 4.348 4.340 -0.000 0.000 0.230 76 R C 0.092 176.328 176.300 -0.107 0.000 1.111 76 R CA 0.890 56.935 56.100 -0.092 0.000 0.976 76 R CB 0.053 30.289 30.300 -0.107 0.000 0.870 76 R HN 0.399 nan 8.270 nan 0.000 0.445 77 N N -0.018 118.577 118.700 -0.175 0.000 2.679 77 N HA 0.218 4.957 4.740 -0.000 0.000 0.302 77 N C -0.525 174.902 175.510 -0.138 0.000 1.941 77 N CA 0.189 53.146 53.050 -0.155 0.000 0.875 77 N CB 1.905 40.278 38.487 -0.189 0.000 1.278 77 N HN 0.255 nan 8.380 nan 0.000 0.490 78 G N 1.485 110.247 108.800 -0.064 0.000 2.353 78 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.424 78 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.424 78 G C -3.346 171.593 174.900 0.065 0.000 1.320 78 G CA -1.020 44.079 45.100 -0.001 0.000 0.995 78 G HN -0.038 nan 8.290 nan 0.000 0.580 79 P HA 0.487 nan 4.420 nan 0.000 0.271 79 P C 0.640 178.045 177.300 0.176 0.000 1.220 79 P CA 1.677 64.839 63.100 0.103 0.000 0.768 79 P CB 0.901 32.643 31.700 0.070 0.000 0.848 80 G N 0.625 109.509 108.800 0.141 0.000 2.675 80 G HA2 0.147 4.107 3.960 -0.000 0.000 0.686 80 G HA3 0.147 4.107 3.960 -0.000 0.000 0.686 80 G C -0.938 174.095 174.900 0.221 0.000 1.215 80 G CA -0.299 44.870 45.100 0.114 0.000 0.777 80 G HN 0.777 nan 8.290 nan 0.000 0.638 81 T N -0.597 114.016 114.554 0.098 0.000 2.762 81 T HA 1.014 5.363 4.350 -0.000 0.000 0.301 81 T C 0.298 174.992 174.700 -0.010 0.000 1.299 81 T CA 0.828 62.996 62.100 0.113 0.000 1.005 81 T CB 1.451 70.361 68.868 0.070 0.000 1.377 81 T HN 2.592 nan 8.240 nan 0.000 0.504 82 G N 0.353 109.089 108.800 -0.107 0.000 2.495 82 G HA2 0.626 4.586 3.960 -0.000 0.000 0.294 82 G HA3 0.626 4.586 3.960 -0.000 0.000 0.294 82 G C -2.350 172.347 174.900 -0.339 0.000 1.397 82 G CA -0.598 44.468 45.100 -0.057 0.000 0.790 82 G HN 0.566 nan 8.290 nan 0.000 0.486 83 F N -0.746 119.244 119.950 0.067 0.000 2.565 83 F HA 0.649 5.176 4.527 -0.000 0.000 0.313 83 F C -0.334 175.496 175.800 0.049 0.000 1.091 83 F CA -0.798 57.250 58.000 0.080 0.000 0.915 83 F CB 2.526 41.617 39.000 0.152 0.000 1.208 83 F HN 0.418 nan 8.300 nan 0.000 0.453 84 L N 4.462 125.792 121.223 0.180 0.000 2.272 84 L HA 0.637 4.977 4.340 -0.000 0.000 0.289 84 L C -1.068 175.875 176.870 0.121 0.000 1.032 84 L CA -0.190 54.720 54.840 0.116 0.000 0.810 84 L CB 0.524 42.618 42.059 0.059 0.000 1.205 84 L HN 0.473 nan 8.230 nan 0.000 0.422 85 I N 5.490 126.111 120.570 0.084 0.000 2.354 85 I HA 0.461 4.631 4.170 -0.000 0.000 0.292 85 I C -0.075 176.048 176.117 0.009 0.000 0.989 85 I CA -0.491 60.824 61.300 0.026 0.000 1.188 85 I CB 1.151 39.149 38.000 -0.005 0.000 1.342 85 I HN 0.551 nan 8.210 nan 0.000 0.457 86 R N 4.289 124.786 120.500 -0.004 0.000 2.393 86 R HA 0.826 5.166 4.340 -0.000 0.000 0.310 86 R C -0.123 176.166 176.300 -0.018 0.000 0.968 86 R CA -0.627 55.470 56.100 -0.005 0.000 0.867 86 R CB 2.019 32.320 30.300 0.001 0.000 1.124 86 R HN 0.844 nan 8.270 nan 0.000 0.450 87 G N 0.095 108.887 108.800 -0.014 0.000 2.488 87 G HA2 0.297 4.256 3.960 -0.000 0.000 0.301 87 G HA3 0.297 4.256 3.960 -0.000 0.000 0.301 87 G C -1.452 173.442 174.900 -0.009 0.000 1.339 87 G CA -0.711 44.377 45.100 -0.019 0.000 0.803 87 G HN 0.500 nan 8.290 nan 0.000 0.482 88 S N -0.920 114.774 115.700 -0.010 0.000 2.475 88 S HA 0.825 5.295 4.470 -0.000 0.000 0.298 88 S C 0.041 174.636 174.600 -0.009 0.000 1.119 88 S CA 0.065 58.266 58.200 0.000 0.000 1.085 88 S CB 1.706 64.909 63.200 0.006 0.000 1.028 88 S HN 1.857 nan 8.310 nan 0.000 0.489 89 A N 2.012 124.834 122.820 0.003 0.000 2.312 89 A HA 0.949 5.269 4.320 -0.000 0.000 0.328 89 A C 0.017 177.609 177.584 0.013 0.000 1.158 89 A CA -0.637 51.385 52.037 -0.025 0.000 0.821 89 A CB 0.940 19.930 19.000 -0.016 0.000 1.170 89 A HN 1.742 nan 8.150 nan 0.000 0.490 90 A N 0.732 123.522 122.820 -0.050 0.000 2.572 90 A HA 0.771 5.091 4.320 -0.000 0.000 0.295 90 A C -1.434 176.121 177.584 -0.047 0.000 1.072 90 A CA -0.460 51.605 52.037 0.048 0.000 0.691 90 A CB 0.827 19.856 19.000 0.049 0.000 1.291 90 A HN 0.680 nan 8.150 nan 0.000 0.404 91 F N 1.552 121.524 119.950 0.036 0.000 2.443 91 F HA 0.683 5.210 4.527 -0.001 0.000 0.335 91 F C 0.790 176.622 175.800 0.052 0.000 1.104 91 F CA -0.219 57.809 58.000 0.047 0.000 1.013 91 F CB 1.741 40.765 39.000 0.040 0.000 1.136 91 F HN 0.409 nan 8.300 nan 0.000 0.470 92 R N 0.637 121.264 120.500 0.211 0.000 2.686 92 R HA 0.451 4.791 4.340 -0.000 0.000 0.286 92 R C 0.289 176.700 176.300 0.185 0.000 0.969 92 R CA -0.379 55.819 56.100 0.165 0.000 0.898 92 R CB 1.593 31.978 30.300 0.141 0.000 1.183 92 R HN 0.749 nan 8.270 nan 0.000 0.456 93 T N -3.592 110.977 114.554 0.025 0.000 3.003 93 T HA 0.141 4.490 4.350 -0.000 0.000 0.261 93 T C 0.115 174.462 174.700 -0.588 0.000 1.003 93 T CA -0.117 61.836 62.100 -0.245 0.000 0.917 93 T CB 0.092 68.852 68.868 -0.181 0.000 1.084 93 T HN 0.613 nan 8.240 nan 0.000 0.522 94 D N -0.409 119.863 120.400 -0.214 0.000 2.759 94 D HA 0.591 5.231 4.640 -0.000 0.000 0.321 94 D C 0.314 176.655 176.300 0.069 0.000 1.267 94 D CA -0.098 53.828 54.000 -0.124 0.000 0.933 94 D CB 0.816 41.545 40.800 -0.119 0.000 1.431 94 D HN 0.546 nan 8.370 nan 0.000 0.504 95 G N -1.031 107.816 108.800 0.078 0.000 2.757 95 G HA2 -0.084 3.875 3.960 -0.000 0.000 0.638 95 G HA3 -0.084 3.875 3.960 -0.000 0.000 0.638 95 G C -2.246 172.721 174.900 0.112 0.000 1.344 95 G CA -0.276 44.871 45.100 0.079 0.000 0.855 95 G HN 0.548 nan 8.290 nan 0.000 0.537 96 P HA 0.036 nan 4.420 nan 0.000 0.218 96 P C 1.477 178.811 177.300 0.057 0.000 1.149 96 P CA 1.767 64.901 63.100 0.056 0.000 0.817 96 P CB 0.043 31.763 31.700 0.034 0.000 0.785 97 E N -1.633 118.608 120.200 0.069 0.000 2.107 97 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 97 E C 1.725 178.361 176.600 0.060 0.000 0.982 97 E CA 0.663 57.093 56.400 0.051 0.000 0.809 97 E CB -0.580 29.150 29.700 0.050 0.000 0.756 97 E HN 0.222 nan 8.360 nan 0.000 0.459 98 F N 2.265 122.211 119.950 -0.006 0.000 2.146 98 F HA -0.137 4.390 4.527 -0.000 0.000 0.298 98 F C 2.084 177.874 175.800 -0.017 0.000 1.096 98 F CA 1.148 59.142 58.000 -0.009 0.000 1.275 98 F CB 0.223 39.221 39.000 -0.002 0.000 1.008 98 F HN -0.149 nan 8.300 nan 0.000 0.480 99 E N 0.654 120.895 120.200 0.069 0.000 2.267 99 E HA -0.191 4.159 4.350 -0.000 0.000 0.197 99 E C 2.347 178.871 176.600 -0.126 0.000 0.998 99 E CA 0.917 57.301 56.400 -0.028 0.000 0.830 99 E CB -0.729 28.994 29.700 0.037 0.000 0.751 99 E HN 0.516 nan 8.360 nan 0.000 0.491 100 A N 1.256 124.012 122.820 -0.107 0.000 1.978 100 A HA -0.176 4.144 4.320 -0.000 0.000 0.220 100 A C 1.947 179.448 177.584 -0.138 0.000 1.170 100 A CA 1.653 53.634 52.037 -0.093 0.000 0.636 100 A CB -0.367 18.604 19.000 -0.049 0.000 0.810 100 A HN 0.304 nan 8.150 nan 0.000 0.448 101 I N -4.683 115.736 120.570 -0.252 0.000 4.009 101 I HA 0.550 4.720 4.170 -0.000 0.000 0.331 101 I C 1.517 177.405 176.117 -0.382 0.000 1.462 101 I CA -0.041 61.134 61.300 -0.208 0.000 1.117 101 I CB -0.280 37.619 38.000 -0.167 0.000 1.091 101 I HN 0.013 nan 8.210 nan 0.000 0.410 102 A N 2.288 124.808 122.820 -0.500 0.000 2.121 102 A HA -0.125 4.194 4.320 -0.000 0.000 0.218 102 A C 2.395 179.781 177.584 -0.331 0.000 1.154 102 A CA 1.373 53.120 52.037 -0.484 0.000 0.679 102 A CB -0.684 18.156 19.000 -0.267 0.000 0.795 102 A HN 0.644 nan 8.150 nan 0.000 0.458 103 R N -1.335 118.936 120.500 -0.382 0.000 2.200 103 R HA -0.060 4.280 4.340 -0.000 0.000 0.234 103 R C -0.341 175.606 176.300 -0.589 0.000 1.127 103 R CA 0.829 56.655 56.100 -0.457 0.000 0.989 103 R CB -0.707 29.265 30.300 -0.547 0.000 0.869 103 R HN 0.375 nan 8.270 nan 0.000 0.459 104 F N 2.420 122.058 119.950 -0.520 0.000 2.464 104 F HA 0.218 4.745 4.527 -0.000 0.000 0.353 104 F C 0.922 176.249 175.800 -0.788 0.000 1.191 104 F CA -0.601 56.883 58.000 -0.861 0.000 1.147 104 F CB 1.044 39.209 39.000 -1.391 0.000 1.294 104 F HN -0.216 nan 8.300 nan 0.000 0.583 105 K N 3.516 123.725 120.400 -0.320 0.000 2.365 105 K HA -0.120 4.200 4.320 -0.000 0.000 0.199 105 K C 1.733 178.344 176.600 0.018 0.000 1.045 105 K CA 0.510 56.735 56.287 -0.104 0.000 0.962 105 K CB -0.226 32.277 32.500 0.006 0.000 0.759 105 K HN 0.780 nan 8.250 nan 0.000 0.469 106 W N 0.671 122.048 121.300 0.130 0.000 3.077 106 W HA 0.307 4.967 4.660 0.001 0.000 0.245 106 W C 0.060 176.658 176.519 0.131 0.000 1.316 106 W CA -0.489 56.929 57.345 0.122 0.000 1.537 106 W CB -0.465 29.065 29.460 0.115 0.000 1.131 106 W HN -0.196 nan 8.180 nan 0.000 0.695 107 A N 3.236 125.974 122.820 -0.137 0.000 2.404 107 A HA 0.198 4.518 4.320 -0.000 0.000 0.273 107 A C 1.480 179.200 177.584 0.228 0.000 1.144 107 A CA -0.445 51.582 52.037 -0.018 0.000 0.806 107 A CB 0.130 18.934 19.000 -0.326 0.000 1.080 107 A HN 0.441 nan 8.150 nan 0.000 0.509 108 R N 2.034 122.695 120.500 0.267 0.000 2.275 108 R HA 0.428 4.767 4.340 -0.000 0.000 0.199 108 R C 0.394 176.863 176.300 0.283 0.000 0.989 108 R CA 1.025 57.268 56.100 0.238 0.000 1.016 108 R CB -0.114 30.297 30.300 0.184 0.000 0.918 108 R HN 0.926 nan 8.270 nan 0.000 0.473 109 A N 0.141 123.198 122.820 0.394 0.000 2.515 109 A HA 0.672 4.992 4.320 -0.000 0.000 0.292 109 A C -1.818 175.977 177.584 0.352 0.000 1.065 109 A CA -0.488 51.814 52.037 0.441 0.000 0.641 109 A CB 0.829 20.042 19.000 0.355 0.000 1.306 109 A HN 0.262 nan 8.150 nan 0.000 0.441 110 A N 0.081 123.090 122.820 0.315 0.000 2.318 110 A HA 0.667 4.986 4.320 -0.000 0.000 0.324 110 A C -0.839 176.699 177.584 -0.078 0.000 1.170 110 A CA -0.448 51.632 52.037 0.071 0.000 0.810 110 A CB 0.801 19.832 19.000 0.052 0.000 1.198 110 A HN 1.997 nan 8.150 nan 0.000 0.484 111 L N 4.038 125.122 121.223 -0.233 0.000 2.260 111 L HA 0.600 4.940 4.340 -0.000 0.000 0.289 111 L C -0.874 175.819 176.870 -0.294 0.000 1.057 111 L CA 0.052 54.563 54.840 -0.549 0.000 0.811 111 L CB 1.008 42.696 42.059 -0.620 0.000 1.184 111 L HN 0.352 nan 8.230 nan 0.000 0.429 112 V N 7.196 126.961 119.914 -0.248 0.000 2.347 112 V HA 0.427 4.547 4.120 -0.000 0.000 0.280 112 V C 0.239 176.265 176.094 -0.113 0.000 1.021 112 V CA -0.390 61.835 62.300 -0.125 0.000 0.847 112 V CB 1.195 32.978 31.823 -0.066 0.000 0.990 112 V HN 0.626 nan 8.190 nan 0.000 0.444 113 I N 3.861 124.380 120.570 -0.084 0.000 2.330 113 I HA 0.294 4.464 4.170 -0.000 0.000 0.289 113 I C 0.356 176.443 176.117 -0.049 0.000 1.001 113 I CA -0.082 61.179 61.300 -0.065 0.000 1.193 113 I CB 1.670 39.635 38.000 -0.060 0.000 1.345 113 I HN 0.490 nan 8.210 nan 0.000 0.461 114 T N 6.134 120.665 114.554 -0.039 0.000 2.723 114 T HA 0.240 4.590 4.350 -0.000 0.000 0.297 114 T C 0.194 174.869 174.700 -0.041 0.000 0.925 114 T CA -0.356 61.723 62.100 -0.034 0.000 1.030 114 T CB 0.653 69.509 68.868 -0.020 0.000 0.905 114 T HN 0.172 nan 8.240 nan 0.000 0.502 115 V N 5.188 125.066 119.914 -0.060 0.000 2.508 115 V HA 0.080 4.200 4.120 -0.000 0.000 0.281 115 V C 1.251 177.311 176.094 -0.057 0.000 1.041 115 V CA 0.016 62.270 62.300 -0.076 0.000 1.016 115 V CB 1.244 32.985 31.823 -0.137 0.000 0.984 115 V HN 0.776 nan 8.190 nan 0.000 0.478 116 V N 3.301 123.190 119.914 -0.043 0.000 2.949 116 V HA 0.121 4.241 4.120 -0.000 0.000 0.245 116 V C 0.757 176.833 176.094 -0.029 0.000 1.086 116 V CA 1.199 63.482 62.300 -0.029 0.000 1.097 116 V CB 0.689 32.502 31.823 -0.016 0.000 0.762 116 V HN 0.967 nan 8.190 nan 0.000 0.470 117 S N -0.417 115.263 115.700 -0.034 0.000 2.537 117 S HA 0.835 5.305 4.470 -0.000 0.000 0.270 117 S C -0.886 173.694 174.600 -0.032 0.000 1.142 117 S CA -0.123 58.062 58.200 -0.024 0.000 0.870 117 S CB 2.272 65.471 63.200 -0.003 0.000 1.112 117 S HN 0.545 nan 8.310 nan 0.000 0.466 118 A N 1.455 124.263 122.820 -0.020 0.000 2.353 118 A HA 0.764 5.083 4.320 -0.000 0.000 0.299 118 A C -0.632 177.050 177.584 0.163 0.000 1.089 118 A CA -0.513 51.541 52.037 0.027 0.000 0.736 118 A CB 1.175 20.082 19.000 -0.154 0.000 1.195 118 A HN 0.881 nan 8.150 nan 0.000 0.447 119 E N 2.444 122.769 120.200 0.209 0.000 2.145 119 E HA 0.260 4.610 4.350 -0.000 0.000 0.270 119 E C -0.543 176.083 176.600 0.043 0.000 0.906 119 E CA -0.446 56.031 56.400 0.129 0.000 0.761 119 E CB 0.959 30.691 29.700 0.054 0.000 1.116 119 E HN 0.724 nan 8.360 nan 0.000 0.408 120 Q N 3.175 122.901 119.800 -0.124 0.000 2.307 120 Q HA 0.070 4.410 4.340 -0.000 0.000 0.261 120 Q C 0.102 175.931 176.000 -0.286 0.000 1.051 120 Q CA 0.213 55.648 55.803 -0.614 0.000 0.911 120 Q CB 0.521 28.945 28.738 -0.524 0.000 1.227 120 Q HN 0.651 nan 8.270 nan 0.000 0.418 121 T N 1.580 115.992 114.554 -0.236 0.000 3.134 121 T HA 0.199 4.549 4.350 -0.000 0.000 0.260 121 T C -0.414 174.304 174.700 0.030 0.000 1.027 121 T CA -0.167 61.890 62.100 -0.071 0.000 0.913 121 T CB 0.006 68.857 68.868 -0.028 0.000 1.046 121 T HN 0.538 nan 8.240 nan 0.000 0.553 122 Y N 0.000 120.197 120.300 -0.172 0.000 2.660 122 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 122 Y CA 0.000 58.031 58.100 -0.116 0.000 1.940 122 Y CB 0.000 38.400 38.460 -0.100 0.000 1.050 122 Y HN 0.000 nan 8.280 nan 0.000 0.758