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 1wlk_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLPGTFFEVL KNEGVVAIAT QGEDGPHLVN TWNSYLKVLD GNRIVVPVGG DATA SEQUENCE MHKTEANVAR DERVLMTLGS RKVAGRNGPG TGFLIRGSAA FRTDGPEFEA DATA SEQUENCE IARFKWARAA LVITVVSAEQ TE 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 0.000 176.264 176.300 -0.061 0.000 1.140 1 M CA 0.000 55.283 55.300 -0.028 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 L N 3.242 124.392 121.223 -0.121 0.000 2.456 2 L HA 0.395 4.736 4.340 0.000 0.000 0.272 2 L C -1.829 175.020 176.870 -0.035 0.000 1.189 2 L CA -1.344 53.319 54.840 -0.294 0.000 0.846 2 L CB 0.078 41.674 42.059 -0.771 0.000 1.111 2 L HN 0.489 nan 8.230 nan 0.000 0.475 3 P HA 0.052 nan 4.420 nan 0.000 0.274 3 P C 0.570 178.016 177.300 0.243 0.000 1.246 3 P CA -0.384 62.781 63.100 0.107 0.000 0.795 3 P CB 0.916 32.691 31.700 0.126 0.000 1.006 4 G N 0.953 109.911 108.800 0.263 0.000 2.442 4 G HA2 -0.234 3.726 3.960 0.000 0.000 0.219 4 G HA3 -0.234 3.726 3.960 0.000 0.000 0.219 4 G C 1.343 176.416 174.900 0.288 0.000 1.141 4 G CA 1.079 46.365 45.100 0.311 0.000 0.763 4 G HN 0.510 nan 8.290 nan 0.000 0.554 5 T N 0.579 115.287 114.554 0.257 0.000 2.833 5 T HA -0.124 4.226 4.350 0.000 0.000 0.269 5 T C 1.852 176.705 174.700 0.256 0.000 1.054 5 T CA 1.048 63.320 62.100 0.286 0.000 1.135 5 T CB -0.246 68.853 68.868 0.384 0.000 0.869 5 T HN 0.331 nan 8.240 nan 0.000 0.466 6 F N 1.091 120.949 119.950 -0.153 0.000 2.102 6 F HA -0.051 4.476 4.527 -0.000 0.000 0.298 6 F C 1.589 177.156 175.800 -0.389 0.000 1.105 6 F CA 1.214 58.834 58.000 -0.632 0.000 1.239 6 F CB -0.389 37.962 39.000 -1.082 0.000 0.991 6 F HN 0.096 nan 8.300 nan 0.000 0.474 7 F N 0.855 120.812 119.950 0.012 0.000 2.293 7 F HA -0.106 4.421 4.527 0.000 0.000 0.300 7 F C 2.398 178.155 175.800 -0.072 0.000 1.086 7 F CA 1.082 59.056 58.000 -0.044 0.000 1.375 7 F CB -0.724 38.317 39.000 0.068 0.000 1.045 7 F HN -0.029 nan 8.300 nan 0.000 0.516 8 E N 0.213 120.489 120.200 0.127 0.000 2.077 8 E HA -0.142 4.208 4.350 0.000 0.000 0.193 8 E C 2.606 179.216 176.600 0.018 0.000 0.989 8 E CA 1.039 57.490 56.400 0.085 0.000 0.800 8 E CB -0.710 29.052 29.700 0.103 0.000 0.746 8 E HN 0.220 nan 8.360 nan 0.000 0.452 9 V N 1.598 121.488 119.914 -0.040 0.000 2.343 9 V HA -0.223 3.897 4.120 0.000 0.000 0.247 9 V C 2.440 178.458 176.094 -0.126 0.000 1.051 9 V CA 1.245 63.500 62.300 -0.076 0.000 1.036 9 V CB -0.461 31.299 31.823 -0.106 0.000 0.654 9 V HN 0.245 nan 8.190 nan 0.000 0.451 10 L N -0.491 120.602 121.223 -0.217 0.000 2.456 10 L HA -0.119 4.222 4.340 0.000 0.000 0.224 10 L C 2.230 179.089 176.870 -0.018 0.000 1.148 10 L CA 1.164 55.917 54.840 -0.145 0.000 0.825 10 L CB -0.555 41.399 42.059 -0.176 0.000 0.937 10 L HN 0.347 nan 8.230 nan 0.000 0.450 11 K N -0.138 120.265 120.400 0.006 0.000 2.486 11 K HA 0.043 4.364 4.320 0.000 0.000 0.194 11 K C 0.054 176.667 176.600 0.021 0.000 1.033 11 K CA 0.237 56.542 56.287 0.029 0.000 1.004 11 K CB 0.088 32.610 32.500 0.037 0.000 0.798 11 K HN 0.350 nan 8.250 nan 0.000 0.495 12 N N 1.348 120.055 118.700 0.011 0.000 2.269 12 N HA 0.083 4.823 4.740 0.000 0.000 0.304 12 N C -0.884 174.641 175.510 0.025 0.000 1.072 12 N CA -0.515 52.545 53.050 0.016 0.000 0.802 12 N CB 2.034 40.528 38.487 0.013 0.000 1.348 12 N HN -0.055 nan 8.380 nan 0.000 0.484 13 E N 0.367 120.587 120.200 0.033 0.000 2.398 13 E HA 0.547 4.897 4.350 0.000 0.000 0.263 13 E C -0.088 176.568 176.600 0.094 0.000 1.046 13 E CA 0.125 56.561 56.400 0.061 0.000 0.908 13 E CB 0.580 30.293 29.700 0.021 0.000 0.963 13 E HN 0.729 nan 8.360 nan 0.000 0.431 14 G N 0.652 109.553 108.800 0.169 0.000 2.441 14 G HA2 0.371 4.331 3.960 0.000 0.000 0.294 14 G HA3 0.371 4.331 3.960 0.000 0.000 0.294 14 G C -1.612 173.364 174.900 0.126 0.000 1.393 14 G CA -0.491 44.690 45.100 0.136 0.000 0.796 14 G HN 0.429 nan 8.290 nan 0.000 0.494 15 V N 0.479 120.372 119.914 -0.035 0.000 2.370 15 V HA 0.517 4.637 4.120 0.000 0.000 0.279 15 V C 0.221 176.205 176.094 -0.183 0.000 1.029 15 V CA -0.577 61.575 62.300 -0.247 0.000 0.870 15 V CB 1.203 32.844 31.823 -0.304 0.000 0.984 15 V HN 0.589 nan 8.190 nan 0.000 0.451 16 V N 4.339 124.124 119.914 -0.216 0.000 2.481 16 V HA 0.775 4.895 4.120 0.000 0.000 0.286 16 V C 0.467 176.466 176.094 -0.157 0.000 1.042 16 V CA -0.355 61.864 62.300 -0.135 0.000 0.928 16 V CB 1.591 33.356 31.823 -0.095 0.000 0.986 16 V HN 0.983 nan 8.190 nan 0.000 0.462 17 A N 5.916 128.673 122.820 -0.105 0.000 2.350 17 A HA 0.912 5.232 4.320 0.000 0.000 0.324 17 A C -0.827 176.713 177.584 -0.073 0.000 1.118 17 A CA -0.556 51.416 52.037 -0.107 0.000 0.783 17 A CB 0.882 19.825 19.000 -0.094 0.000 1.236 17 A HN 0.758 nan 8.150 nan 0.000 0.457 18 I N 1.902 122.423 120.570 -0.081 0.000 2.468 18 I HA 0.509 4.679 4.170 0.000 0.000 0.285 18 I C 0.289 176.375 176.117 -0.052 0.000 1.039 18 I CA -0.358 60.911 61.300 -0.050 0.000 1.074 18 I CB 1.895 39.871 38.000 -0.040 0.000 1.228 18 I HN 0.708 nan 8.210 nan 0.000 0.436 19 A N 4.534 127.338 122.820 -0.027 0.000 2.312 19 A HA 0.904 5.225 4.320 0.000 0.000 0.326 19 A C 0.032 177.631 177.584 0.025 0.000 1.172 19 A CA -0.330 51.699 52.037 -0.014 0.000 0.821 19 A CB 1.009 20.002 19.000 -0.011 0.000 1.166 19 A HN 0.719 nan 8.150 nan 0.000 0.493 20 T N -0.660 113.928 114.554 0.056 0.000 2.864 20 T HA 0.602 4.953 4.350 0.000 0.000 0.289 20 T C -0.615 174.134 174.700 0.081 0.000 1.082 20 T CA -0.742 61.407 62.100 0.081 0.000 1.009 20 T CB 1.384 70.325 68.868 0.122 0.000 1.234 20 T HN 0.552 nan 8.240 nan 0.000 0.526 21 Q N 0.446 120.287 119.800 0.067 0.000 2.331 21 Q HA 0.610 4.950 4.340 0.000 0.000 0.257 21 Q C 0.148 176.178 176.000 0.050 0.000 0.957 21 Q CA -0.105 55.730 55.803 0.053 0.000 0.923 21 Q CB 0.502 29.262 28.738 0.037 0.000 1.212 21 Q HN 1.036 nan 8.270 nan 0.000 0.443 22 G N 2.404 111.234 108.800 0.050 0.000 2.535 22 G HA2 0.241 4.201 3.960 0.000 0.000 0.303 22 G HA3 0.241 4.201 3.960 0.000 0.000 0.303 22 G C 0.120 175.025 174.900 0.009 0.000 1.237 22 G CA -0.258 44.855 45.100 0.022 0.000 0.986 22 G HN 0.825 nan 8.290 nan 0.000 0.494 23 E N -1.452 118.744 120.200 -0.007 0.000 2.385 23 E HA -0.018 4.333 4.350 0.000 0.000 0.194 23 E C 0.529 177.127 176.600 -0.004 0.000 1.013 23 E CA 0.965 57.362 56.400 -0.006 0.000 0.866 23 E CB 0.317 30.009 29.700 -0.013 0.000 0.832 23 E HN 0.417 nan 8.360 nan 0.000 0.500 24 D N 0.172 120.570 120.400 -0.004 0.000 2.431 24 D HA 0.227 4.867 4.640 0.000 0.000 0.213 24 D C 0.311 176.617 176.300 0.009 0.000 1.130 24 D CA 0.619 54.619 54.000 0.000 0.000 0.834 24 D CB 0.868 41.665 40.800 -0.005 0.000 0.985 24 D HN 0.284 nan 8.370 nan 0.000 0.504 25 G N 0.070 108.879 108.800 0.016 0.000 2.320 25 G HA2 0.058 4.018 3.960 0.000 0.000 0.274 25 G HA3 0.058 4.018 3.960 0.000 0.000 0.274 25 G C -2.896 172.029 174.900 0.043 0.000 1.324 25 G CA -0.669 44.447 45.100 0.025 0.000 0.957 25 G HN -0.021 nan 8.290 nan 0.000 0.481 26 P HA 0.436 nan 4.420 nan 0.000 0.276 26 P C -1.160 176.217 177.300 0.128 0.000 1.252 26 P CA 0.200 63.341 63.100 0.069 0.000 0.802 26 P CB 1.557 33.281 31.700 0.040 0.000 1.035 27 H N 0.417 119.491 119.070 0.007 0.000 2.747 27 H HA 0.711 5.267 4.556 0.000 0.000 0.371 27 H C -1.594 173.736 175.328 0.004 0.000 1.161 27 H CA -0.854 55.198 56.048 0.007 0.000 1.167 27 H CB 1.179 30.950 29.762 0.015 0.000 1.732 27 H HN 0.223 nan 8.280 nan 0.000 0.544 28 L N 5.253 126.128 121.223 -0.580 0.000 2.470 28 L HA 0.592 4.932 4.340 0.000 0.000 0.268 28 L C -1.381 175.196 176.870 -0.487 0.000 0.964 28 L CA -0.642 53.968 54.840 -0.384 0.000 0.839 28 L CB 1.365 43.306 42.059 -0.197 0.000 1.276 28 L HN 0.576 nan 8.230 nan 0.000 0.403 29 V N 1.701 121.427 119.914 -0.312 0.000 3.158 29 V HA 0.796 4.916 4.120 0.000 0.000 0.311 29 V C -0.724 175.263 176.094 -0.178 0.000 1.181 29 V CA -0.691 61.473 62.300 -0.226 0.000 1.054 29 V CB 2.265 34.009 31.823 -0.133 0.000 1.085 29 V HN 0.862 nan 8.190 nan 0.000 0.446 30 N N -0.576 118.010 118.700 -0.189 0.000 2.629 30 N HA 0.845 5.586 4.740 0.000 0.000 0.279 30 N C -0.757 174.598 175.510 -0.257 0.000 1.344 30 N CA -0.434 52.468 53.050 -0.246 0.000 0.789 30 N CB 2.201 40.474 38.487 -0.357 0.000 1.508 30 N HN 1.083 nan 8.380 nan 0.000 0.516 31 T N -1.545 112.807 114.554 -0.336 0.000 2.665 31 T HA 0.561 4.911 4.350 0.000 0.000 0.303 31 T C -1.966 172.429 174.700 -0.508 0.000 1.334 31 T CA -0.568 61.343 62.100 -0.315 0.000 1.011 31 T CB 0.255 69.090 68.868 -0.055 0.000 1.573 31 T HN 0.379 nan 8.240 nan 0.000 0.492 32 W N 1.619 122.717 121.300 -0.336 0.000 2.627 32 W HA 0.487 5.147 4.660 -0.000 0.000 0.339 32 W C 1.267 177.684 176.519 -0.171 0.000 1.058 32 W CA -0.663 56.468 57.345 -0.357 0.000 1.223 32 W CB 0.850 29.890 29.460 -0.701 0.000 1.389 32 W HN 0.640 nan 8.180 nan 0.000 0.541 33 N N 0.460 119.244 118.700 0.141 0.000 2.094 33 N HA -0.226 4.514 4.740 0.000 0.000 0.191 33 N C 1.901 177.489 175.510 0.129 0.000 1.023 33 N CA 2.127 55.222 53.050 0.074 0.000 0.857 33 N CB -0.678 37.832 38.487 0.039 0.000 1.013 33 N HN 0.444 nan 8.380 nan 0.000 0.426 34 S N -0.879 114.930 115.700 0.181 0.000 2.507 34 S HA -0.065 4.405 4.470 0.000 0.000 0.235 34 S C 1.760 176.640 174.600 0.466 0.000 0.988 34 S CA 0.485 58.832 58.200 0.246 0.000 0.944 34 S CB -0.614 62.705 63.200 0.200 0.000 0.762 34 S HN 0.486 nan 8.310 nan 0.000 0.526 35 Y N 1.022 121.458 120.300 0.225 0.000 2.476 35 Y HA 0.345 4.896 4.550 0.001 0.000 0.283 35 Y C 0.943 176.906 175.900 0.105 0.000 1.109 35 Y CA -0.731 57.490 58.100 0.202 0.000 1.246 35 Y CB 0.110 38.611 38.460 0.068 0.000 1.068 35 Y HN 0.177 nan 8.280 nan 0.000 0.552 36 L N 2.722 124.090 121.223 0.242 0.000 2.525 36 L HA -0.024 4.316 4.340 0.000 0.000 0.278 36 L C -0.301 176.656 176.870 0.145 0.000 1.218 36 L CA 0.506 55.432 54.840 0.144 0.000 0.878 36 L CB 0.128 42.249 42.059 0.102 0.000 1.127 36 L HN -0.006 nan 8.230 nan 0.000 0.492 37 K N 3.644 124.112 120.400 0.113 0.000 2.413 37 K HA 0.468 4.788 4.320 0.000 0.000 0.257 37 K C -0.919 175.751 176.600 0.116 0.000 0.946 37 K CA -0.607 55.748 56.287 0.113 0.000 0.823 37 K CB 2.185 34.730 32.500 0.074 0.000 1.109 37 K HN 0.213 nan 8.250 nan 0.000 0.427 38 V N 4.548 124.566 119.914 0.174 0.000 2.427 38 V HA 0.420 4.540 4.120 0.000 0.000 0.286 38 V C 0.140 176.319 176.094 0.143 0.000 1.034 38 V CA -0.882 61.532 62.300 0.190 0.000 0.893 38 V CB 1.218 33.262 31.823 0.368 0.000 0.982 38 V HN 0.505 nan 8.190 nan 0.000 0.452 39 L N 3.824 125.099 121.223 0.087 0.000 2.287 39 L HA 0.508 4.848 4.340 0.000 0.000 0.287 39 L C 0.599 177.499 176.870 0.051 0.000 1.022 39 L CA -0.501 54.373 54.840 0.057 0.000 0.814 39 L CB 1.037 43.116 42.059 0.032 0.000 1.217 39 L HN 0.652 nan 8.230 nan 0.000 0.420 40 D N 3.155 123.581 120.400 0.044 0.000 2.737 40 D HA -0.212 4.429 4.640 0.000 0.000 0.233 40 D C 1.303 177.631 176.300 0.046 0.000 1.155 40 D CA 1.409 55.427 54.000 0.029 0.000 0.667 40 D CB -0.379 40.429 40.800 0.014 0.000 1.060 40 D HN 1.093 nan 8.370 nan 0.000 0.427 41 G N 0.638 109.503 108.800 0.109 0.000 2.196 41 G HA2 -0.408 3.552 3.960 0.000 0.000 0.268 41 G HA3 -0.408 3.552 3.960 0.000 0.000 0.268 41 G C 0.680 175.591 174.900 0.018 0.000 0.975 41 G CA 1.110 46.298 45.100 0.146 0.000 0.648 41 G HN 0.784 nan 8.290 nan 0.000 0.538 42 N N -1.298 117.395 118.700 -0.012 0.000 2.143 42 N HA 0.170 4.910 4.740 0.000 0.000 0.229 42 N C 0.328 175.799 175.510 -0.064 0.000 1.294 42 N CA -0.158 52.853 53.050 -0.064 0.000 0.883 42 N CB 0.425 38.885 38.487 -0.044 0.000 1.148 42 N HN 0.470 nan 8.380 nan 0.000 0.511 43 R N 0.422 120.899 120.500 -0.038 0.000 2.575 43 R HA 0.542 4.882 4.340 0.000 0.000 0.293 43 R C -0.971 175.319 176.300 -0.017 0.000 0.983 43 R CA -0.560 55.521 56.100 -0.031 0.000 0.887 43 R CB 2.256 32.549 30.300 -0.012 0.000 1.184 43 R HN 0.047 nan 8.270 nan 0.000 0.445 44 I N 3.171 123.724 120.570 -0.027 0.000 2.378 44 I HA 0.334 4.505 4.170 0.000 0.000 0.291 44 I C -0.336 175.774 176.117 -0.011 0.000 0.992 44 I CA -1.066 60.236 61.300 0.003 0.000 1.154 44 I CB 1.986 39.991 38.000 0.008 0.000 1.315 44 I HN 0.182 nan 8.210 nan 0.000 0.448 45 V N 7.187 127.103 119.914 0.003 0.000 2.435 45 V HA 0.436 4.557 4.120 0.000 0.000 0.290 45 V C -0.026 176.046 176.094 -0.036 0.000 1.030 45 V CA -0.660 61.623 62.300 -0.029 0.000 0.881 45 V CB 1.943 33.752 31.823 -0.023 0.000 0.983 45 V HN 0.401 nan 8.190 nan 0.000 0.445 46 V N 6.836 126.703 119.914 -0.080 0.000 2.540 46 V HA 0.454 4.575 4.120 0.000 0.000 0.302 46 V C -2.326 173.693 176.094 -0.125 0.000 1.035 46 V CA -1.935 60.319 62.300 -0.077 0.000 0.873 46 V CB 2.494 34.277 31.823 -0.066 0.000 0.992 46 V HN 0.750 nan 8.190 nan 0.000 0.428 47 P HA 0.199 nan 4.420 nan 0.000 0.276 47 P C -0.731 176.575 177.300 0.010 0.000 1.243 47 P CA -0.007 62.913 63.100 -0.301 0.000 0.768 47 P CB 1.367 32.516 31.700 -0.919 0.000 0.856 48 V N 4.257 124.216 119.914 0.075 0.000 2.350 48 V HA 0.368 4.488 4.120 0.000 0.000 0.276 48 V C 1.442 177.760 176.094 0.373 0.000 1.028 48 V CA 0.409 62.848 62.300 0.231 0.000 0.860 48 V CB 0.889 32.848 31.823 0.227 0.000 0.990 48 V HN 0.784 nan 8.190 nan 0.000 0.453 49 G N 3.269 112.350 108.800 0.469 0.000 2.729 49 G HA2 0.318 4.279 3.960 0.000 0.000 0.211 49 G HA3 0.318 4.279 3.960 0.000 0.000 0.211 49 G C 1.000 175.993 174.900 0.154 0.000 1.182 49 G CA 0.838 46.209 45.100 0.452 0.000 0.851 49 G HN 0.821 nan 8.290 nan 0.000 0.607 50 G N -0.402 108.426 108.800 0.047 0.000 2.766 50 G HA2 0.320 4.280 3.960 0.000 0.000 0.206 50 G HA3 0.320 4.280 3.960 0.000 0.000 0.206 50 G C 0.767 175.521 174.900 -0.242 0.000 2.072 50 G CA 0.261 45.296 45.100 -0.108 0.000 0.798 50 G HN 0.338 nan 8.290 nan 0.000 0.703 51 M N 1.250 120.827 119.600 -0.038 0.000 2.253 51 M HA -0.195 4.285 4.480 0.000 0.000 0.199 51 M C 0.944 177.232 176.300 -0.021 0.000 0.342 51 M CA 0.235 55.572 55.300 0.062 0.000 0.417 51 M CB -1.387 31.332 32.600 0.198 0.000 1.338 51 M HN 0.524 nan 8.290 nan 0.000 0.920 52 H N 0.050 119.163 119.070 0.071 0.000 2.333 52 H HA -0.027 4.529 4.556 0.000 0.000 0.302 52 H C 2.080 177.384 175.328 -0.040 0.000 1.075 52 H CA 1.866 57.910 56.048 -0.007 0.000 1.348 52 H CB -0.000 29.760 29.762 -0.002 0.000 1.393 52 H HN 0.584 nan 8.280 nan 0.000 0.509 53 K N 0.558 121.016 120.400 0.097 0.000 2.057 53 K HA -0.108 4.212 4.320 0.000 0.000 0.206 53 K C 2.050 178.658 176.600 0.014 0.000 1.050 53 K CA 1.516 57.786 56.287 -0.029 0.000 0.935 53 K CB 0.124 32.490 32.500 -0.223 0.000 0.715 53 K HN 0.082 nan 8.250 nan 0.000 0.439 54 T N 0.996 115.635 114.554 0.141 0.000 2.684 54 T HA -0.197 4.153 4.350 0.000 0.000 0.267 54 T C 1.637 176.401 174.700 0.106 0.000 1.036 54 T CA 1.787 64.015 62.100 0.213 0.000 1.148 54 T CB -0.186 68.854 68.868 0.287 0.000 0.863 54 T HN 0.456 nan 8.240 nan 0.000 0.436 55 E N 0.780 120.919 120.200 -0.101 0.000 2.077 55 E HA -0.115 4.236 4.350 0.000 0.000 0.193 55 E C 2.389 178.823 176.600 -0.276 0.000 0.989 55 E CA 0.990 57.036 56.400 -0.589 0.000 0.800 55 E CB -0.230 28.879 29.700 -0.985 0.000 0.746 55 E HN 0.471 nan 8.360 nan 0.000 0.452 56 A N 1.267 124.003 122.820 -0.141 0.000 1.902 56 A HA -0.233 4.088 4.320 0.000 0.000 0.217 56 A C 1.943 179.503 177.584 -0.041 0.000 1.181 56 A CA 1.748 53.736 52.037 -0.082 0.000 0.623 56 A CB -0.676 18.291 19.000 -0.056 0.000 0.818 56 A HN 0.283 nan 8.150 nan 0.000 0.443 57 N N 0.165 118.860 118.700 -0.009 0.000 2.120 57 N HA -0.118 4.622 4.740 0.000 0.000 0.188 57 N C 1.658 177.195 175.510 0.045 0.000 1.024 57 N CA 1.597 54.663 53.050 0.026 0.000 0.852 57 N CB -0.704 37.821 38.487 0.063 0.000 1.003 57 N HN 0.249 nan 8.380 nan 0.000 0.424 58 V N 1.526 121.484 119.914 0.074 0.000 2.407 58 V HA -0.164 3.956 4.120 0.000 0.000 0.248 58 V C 2.298 178.432 176.094 0.066 0.000 1.055 58 V CA 1.655 64.023 62.300 0.113 0.000 1.049 58 V CB -0.948 31.032 31.823 0.261 0.000 0.662 58 V HN 0.305 nan 8.190 nan 0.000 0.455 59 A N -0.313 122.516 122.820 0.015 0.000 2.067 59 A HA -0.160 4.160 4.320 0.000 0.000 0.219 59 A C 2.375 179.965 177.584 0.010 0.000 1.158 59 A CA 1.414 53.453 52.037 0.003 0.000 0.661 59 A CB -0.329 18.650 19.000 -0.035 0.000 0.801 59 A HN 0.547 nan 8.150 nan 0.000 0.452 60 R N -1.500 119.008 120.500 0.012 0.000 2.175 60 R HA 0.084 4.424 4.340 0.000 0.000 0.202 60 R C -0.491 175.821 176.300 0.020 0.000 1.018 60 R CA 0.760 56.867 56.100 0.011 0.000 1.029 60 R CB 0.318 30.621 30.300 0.006 0.000 0.959 60 R HN 0.385 nan 8.270 nan 0.000 0.480 61 D N 0.567 120.986 120.400 0.031 0.000 2.470 61 D HA -0.018 4.622 4.640 0.000 0.000 0.233 61 D C 0.161 176.491 176.300 0.049 0.000 1.372 61 D CA -0.191 53.830 54.000 0.035 0.000 0.994 61 D CB 1.205 42.023 40.800 0.031 0.000 1.377 61 D HN 0.176 nan 8.370 nan 0.000 0.586 62 E N 2.486 122.716 120.200 0.050 0.000 2.478 62 E HA -0.032 4.318 4.350 0.000 0.000 0.198 62 E C -0.117 176.515 176.600 0.053 0.000 1.046 62 E CA 0.128 56.566 56.400 0.063 0.000 0.870 62 E CB 0.230 29.965 29.700 0.057 0.000 0.818 62 E HN 0.245 nan 8.360 nan 0.000 0.527 63 R N 1.348 121.873 120.500 0.041 0.000 2.489 63 R HA 0.236 4.577 4.340 0.000 0.000 0.287 63 R C -0.047 176.275 176.300 0.036 0.000 1.053 63 R CA 0.043 56.162 56.100 0.031 0.000 1.036 63 R CB 1.311 31.625 30.300 0.024 0.000 0.966 63 R HN 0.118 nan 8.270 nan 0.000 0.432 64 V N 0.521 120.452 119.914 0.027 0.000 3.130 64 V HA 0.662 4.782 4.120 0.000 0.000 0.310 64 V C -0.807 175.296 176.094 0.014 0.000 1.158 64 V CA -1.182 61.134 62.300 0.026 0.000 1.029 64 V CB 2.204 34.044 31.823 0.027 0.000 1.057 64 V HN 0.567 nan 8.190 nan 0.000 0.436 65 L N 3.076 124.306 121.223 0.012 0.000 2.381 65 L HA 0.745 5.085 4.340 0.000 0.000 0.268 65 L C -0.564 176.308 176.870 0.005 0.000 0.997 65 L CA -0.494 54.351 54.840 0.009 0.000 0.818 65 L CB 2.080 44.144 42.059 0.008 0.000 1.310 65 L HN 0.872 nan 8.230 nan 0.000 0.416 66 M N 2.884 122.491 119.600 0.013 0.000 2.386 66 M HA 0.574 5.054 4.480 0.000 0.000 0.293 66 M C -1.216 175.109 176.300 0.042 0.000 1.120 66 M CA -0.165 55.145 55.300 0.015 0.000 0.909 66 M CB 2.520 35.130 32.600 0.018 0.000 1.661 66 M HN 0.708 nan 8.290 nan 0.000 0.452 67 T N 3.176 117.747 114.554 0.029 0.000 2.907 67 T HA 0.880 5.230 4.350 0.000 0.000 0.292 67 T C -0.720 174.003 174.700 0.039 0.000 1.043 67 T CA -0.804 61.326 62.100 0.051 0.000 1.003 67 T CB 1.872 70.752 68.868 0.021 0.000 1.084 67 T HN 0.970 nan 8.240 nan 0.000 0.483 68 L N -1.714 119.551 121.223 0.071 0.000 2.794 68 L HA 0.929 5.270 4.340 0.000 0.000 0.261 68 L C -0.580 176.328 176.870 0.065 0.000 0.989 68 L CA -0.935 53.925 54.840 0.034 0.000 0.900 68 L CB 1.343 43.404 42.059 0.002 0.000 1.473 68 L HN 1.199 nan 8.230 nan 0.000 0.414 69 G N -0.169 108.646 108.800 0.024 0.000 2.489 69 G HA2 0.607 4.567 3.960 0.000 0.000 0.305 69 G HA3 0.607 4.567 3.960 0.000 0.000 0.305 69 G C -1.914 172.992 174.900 0.009 0.000 1.311 69 G CA -0.005 45.113 45.100 0.030 0.000 0.813 69 G HN 0.960 nan 8.290 nan 0.000 0.480 70 S N -1.634 114.071 115.700 0.008 0.000 2.563 70 S HA 0.454 4.924 4.470 0.000 0.000 0.279 70 S C 0.491 175.092 174.600 0.003 0.000 1.155 70 S CA -0.360 57.844 58.200 0.007 0.000 0.928 70 S CB 1.937 65.143 63.200 0.010 0.000 1.107 70 S HN 0.906 nan 8.310 nan 0.000 0.462 71 R N 2.993 123.495 120.500 0.002 0.000 2.280 71 R HA 0.246 4.586 4.340 0.000 0.000 0.207 71 R C 1.193 177.495 176.300 0.003 0.000 1.043 71 R CA 1.421 57.521 56.100 -0.001 0.000 1.006 71 R CB -0.110 30.190 30.300 -0.000 0.000 0.885 71 R HN 0.624 nan 8.270 nan 0.000 0.467 72 K N -0.736 119.669 120.400 0.008 0.000 2.444 72 K HA 0.138 4.459 4.320 0.000 0.000 0.193 72 K C -0.424 176.185 176.600 0.015 0.000 1.024 72 K CA 0.145 56.439 56.287 0.011 0.000 1.077 72 K CB 0.808 33.316 32.500 0.013 0.000 0.833 72 K HN -0.058 nan 8.250 nan 0.000 0.517 73 V N 1.583 121.507 119.914 0.017 0.000 2.459 73 V HA 0.351 4.472 4.120 0.000 0.000 0.295 73 V C -0.050 176.054 176.094 0.016 0.000 1.029 73 V CA -1.314 61.002 62.300 0.026 0.000 0.874 73 V CB 1.435 33.285 31.823 0.045 0.000 0.985 73 V HN 0.148 nan 8.190 nan 0.000 0.438 74 A N 3.611 126.443 122.820 0.019 0.000 2.511 74 A HA 0.610 4.930 4.320 0.000 0.000 0.242 74 A C 0.924 178.507 177.584 -0.002 0.000 1.069 74 A CA 0.708 52.750 52.037 0.009 0.000 0.763 74 A CB 0.154 19.163 19.000 0.014 0.000 1.001 74 A HN 1.113 nan 8.150 nan 0.000 0.498 75 G N 0.691 109.478 108.800 -0.022 0.000 3.227 75 G HA2 0.390 4.350 3.960 0.000 0.000 0.171 75 G HA3 0.390 4.350 3.960 0.000 0.000 0.171 75 G C 0.723 175.601 174.900 -0.037 0.000 1.463 75 G CA -0.314 44.756 45.100 -0.050 0.000 1.016 75 G HN 0.651 nan 8.290 nan 0.000 0.594 76 R N -0.496 119.976 120.500 -0.046 0.000 2.404 76 R HA 0.224 4.564 4.340 0.000 0.000 0.237 76 R C 0.353 176.639 176.300 -0.023 0.000 0.907 76 R CA 0.051 56.133 56.100 -0.031 0.000 1.063 76 R CB 0.504 30.782 30.300 -0.037 0.000 1.134 76 R HN 0.387 nan 8.270 nan 0.000 0.529 77 N N 0.431 119.115 118.700 -0.026 0.000 2.451 77 N HA 0.193 4.933 4.740 0.000 0.000 0.271 77 N C -0.282 175.218 175.510 -0.017 0.000 1.410 77 N CA -0.061 52.977 53.050 -0.020 0.000 0.884 77 N CB 1.848 40.322 38.487 -0.022 0.000 1.332 77 N HN 0.184 nan 8.380 nan 0.000 0.498 78 G N 1.914 110.705 108.800 -0.014 0.000 2.396 78 G HA2 -0.152 3.808 3.960 0.000 0.000 0.254 78 G HA3 -0.152 3.808 3.960 0.000 0.000 0.254 78 G C -3.012 171.882 174.900 -0.011 0.000 1.248 78 G CA -1.113 43.981 45.100 -0.010 0.000 1.033 78 G HN -0.036 nan 8.290 nan 0.000 0.502 79 P HA 0.452 nan 4.420 nan 0.000 0.268 79 P C 0.457 177.749 177.300 -0.013 0.000 1.204 79 P CA 1.866 64.962 63.100 -0.007 0.000 0.768 79 P CB 0.767 32.464 31.700 -0.004 0.000 0.842 80 G N 0.314 109.106 108.800 -0.013 0.000 3.225 80 G HA2 0.136 4.096 3.960 0.000 0.000 0.686 80 G HA3 0.136 4.096 3.960 0.000 0.000 0.686 80 G C -0.778 174.098 174.900 -0.040 0.000 1.105 80 G CA -0.269 44.818 45.100 -0.021 0.000 0.831 80 G HN 0.796 nan 8.290 nan 0.000 0.578 81 T N 0.180 114.705 114.554 -0.047 0.000 2.762 81 T HA 1.043 5.393 4.350 0.000 0.000 0.301 81 T C 0.303 174.938 174.700 -0.108 0.000 1.299 81 T CA 0.740 62.779 62.100 -0.103 0.000 1.005 81 T CB 1.579 70.378 68.868 -0.114 0.000 1.377 81 T HN 2.525 nan 8.240 nan 0.000 0.504 82 G N 0.427 109.081 108.800 -0.242 0.000 2.451 82 G HA2 0.605 4.565 3.960 0.000 0.000 0.292 82 G HA3 0.605 4.565 3.960 0.000 0.000 0.292 82 G C -2.370 172.292 174.900 -0.396 0.000 1.427 82 G CA -0.615 44.400 45.100 -0.142 0.000 0.792 82 G HN 0.559 nan 8.290 nan 0.000 0.498 83 F N -0.916 119.053 119.950 0.031 0.000 2.599 83 F HA 0.706 5.234 4.527 0.001 0.000 0.311 83 F C -0.406 175.417 175.800 0.038 0.000 1.076 83 F CA -0.938 57.096 58.000 0.055 0.000 0.937 83 F CB 2.480 41.562 39.000 0.136 0.000 1.282 83 F HN 0.438 nan 8.300 nan 0.000 0.460 84 L N 4.366 125.716 121.223 0.212 0.000 2.298 84 L HA 0.633 4.973 4.340 0.000 0.000 0.284 84 L C -1.328 175.613 176.870 0.119 0.000 1.013 84 L CA -0.395 54.516 54.840 0.119 0.000 0.824 84 L CB 0.414 42.508 42.059 0.059 0.000 1.221 84 L HN 0.327 nan 8.230 nan 0.000 0.418 85 I N 5.416 126.037 120.570 0.086 0.000 2.377 85 I HA 0.472 4.643 4.170 0.000 0.000 0.293 85 I C 0.137 176.260 176.117 0.010 0.000 0.987 85 I CA -0.387 60.931 61.300 0.030 0.000 1.185 85 I CB 1.435 39.437 38.000 0.004 0.000 1.341 85 I HN 0.621 nan 8.210 nan 0.000 0.455 86 R N 3.497 123.994 120.500 -0.005 0.000 2.494 86 R HA 0.786 5.126 4.340 0.000 0.000 0.305 86 R C -0.093 176.197 176.300 -0.017 0.000 0.959 86 R CA -0.652 55.445 56.100 -0.004 0.000 0.864 86 R CB 2.612 32.912 30.300 0.001 0.000 1.159 86 R HN 0.927 nan 8.270 nan 0.000 0.446 87 G N 0.166 108.959 108.800 -0.012 0.000 2.548 87 G HA2 0.283 4.243 3.960 0.000 0.000 0.301 87 G HA3 0.283 4.243 3.960 0.000 0.000 0.301 87 G C -1.408 173.490 174.900 -0.004 0.000 1.349 87 G CA -0.628 44.462 45.100 -0.016 0.000 0.792 87 G HN 0.486 nan 8.290 nan 0.000 0.481 88 S N -0.927 114.771 115.700 -0.003 0.000 2.475 88 S HA 0.831 5.301 4.470 0.000 0.000 0.298 88 S C 0.066 174.672 174.600 0.009 0.000 1.119 88 S CA 0.078 58.285 58.200 0.011 0.000 1.085 88 S CB 1.702 64.909 63.200 0.013 0.000 1.028 88 S HN 1.836 nan 8.310 nan 0.000 0.489 89 A N 1.927 124.765 122.820 0.029 0.000 2.320 89 A HA 0.973 5.293 4.320 0.000 0.000 0.334 89 A C -0.043 177.582 177.584 0.069 0.000 1.147 89 A CA -0.661 51.391 52.037 0.024 0.000 0.820 89 A CB 1.059 20.083 19.000 0.041 0.000 1.218 89 A HN 1.843 nan 8.150 nan 0.000 0.482 90 A N 0.511 123.352 122.820 0.034 0.000 2.574 90 A HA 0.716 5.036 4.320 0.000 0.000 0.297 90 A C -1.547 176.076 177.584 0.065 0.000 1.062 90 A CA -0.443 51.666 52.037 0.121 0.000 0.686 90 A CB 0.764 19.808 19.000 0.073 0.000 1.285 90 A HN 0.684 nan 8.150 nan 0.000 0.403 91 F N 1.826 121.797 119.950 0.036 0.000 2.443 91 F HA 0.705 5.232 4.527 -0.000 0.000 0.335 91 F C 0.802 176.631 175.800 0.048 0.000 1.104 91 F CA -0.198 57.831 58.000 0.047 0.000 1.013 91 F CB 1.764 40.790 39.000 0.043 0.000 1.136 91 F HN 0.445 nan 8.300 nan 0.000 0.470 92 R N 0.550 121.167 120.500 0.194 0.000 2.750 92 R HA 0.468 4.808 4.340 0.000 0.000 0.281 92 R C 0.178 176.558 176.300 0.133 0.000 0.972 92 R CA -0.439 55.746 56.100 0.141 0.000 0.912 92 R CB 1.628 32.000 30.300 0.120 0.000 1.187 92 R HN 0.707 nan 8.270 nan 0.000 0.464 93 T N -3.325 111.209 114.554 -0.034 0.000 3.145 93 T HA 0.189 4.539 4.350 0.000 0.000 0.281 93 T C -0.064 174.270 174.700 -0.611 0.000 1.003 93 T CA -0.309 61.580 62.100 -0.352 0.000 0.901 93 T CB -0.095 68.631 68.868 -0.237 0.000 1.112 93 T HN 0.623 nan 8.240 nan 0.000 0.535 94 D N -0.703 119.561 120.400 -0.227 0.000 2.713 94 D HA 0.545 5.185 4.640 0.000 0.000 0.306 94 D C 0.233 176.576 176.300 0.072 0.000 1.299 94 D CA 0.048 53.985 54.000 -0.106 0.000 0.823 94 D CB 0.827 41.568 40.800 -0.099 0.000 1.353 94 D HN 0.670 nan 8.370 nan 0.000 0.447 95 G N -0.582 108.266 108.800 0.081 0.000 2.712 95 G HA2 -0.045 3.915 3.960 0.000 0.000 0.683 95 G HA3 -0.045 3.915 3.960 0.000 0.000 0.683 95 G C -2.008 172.957 174.900 0.108 0.000 1.320 95 G CA -0.250 44.898 45.100 0.081 0.000 0.847 95 G HN 0.616 nan 8.290 nan 0.000 0.553 96 P HA -0.026 nan 4.420 nan 0.000 0.222 96 P C 1.140 178.474 177.300 0.055 0.000 1.147 96 P CA 1.655 64.788 63.100 0.056 0.000 0.790 96 P CB 0.138 31.858 31.700 0.034 0.000 0.780 97 E N -0.595 119.648 120.200 0.071 0.000 2.072 97 E HA -0.107 4.243 4.350 0.000 0.000 0.190 97 E C 1.769 178.410 176.600 0.068 0.000 0.982 97 E CA 0.891 57.325 56.400 0.057 0.000 0.803 97 E CB -1.075 28.660 29.700 0.057 0.000 0.755 97 E HN 0.211 nan 8.360 nan 0.000 0.453 98 F N 1.790 121.735 119.950 -0.008 0.000 2.146 98 F HA -0.110 4.415 4.527 -0.002 0.000 0.298 98 F C 1.886 177.679 175.800 -0.012 0.000 1.096 98 F CA 1.146 59.140 58.000 -0.011 0.000 1.275 98 F CB 0.185 39.183 39.000 -0.003 0.000 1.008 98 F HN -0.105 nan 8.300 nan 0.000 0.480 99 E N 0.565 120.790 120.200 0.041 0.000 2.209 99 E HA -0.190 4.160 4.350 0.000 0.000 0.196 99 E C 2.367 178.896 176.600 -0.118 0.000 0.993 99 E CA 1.019 57.395 56.400 -0.041 0.000 0.819 99 E CB -0.796 28.925 29.700 0.035 0.000 0.745 99 E HN 0.490 nan 8.360 nan 0.000 0.477 100 A N 1.198 123.964 122.820 -0.089 0.000 2.019 100 A HA -0.154 4.166 4.320 0.000 0.000 0.219 100 A C 1.962 179.491 177.584 -0.092 0.000 1.164 100 A CA 1.526 53.523 52.037 -0.068 0.000 0.644 100 A CB -0.367 18.616 19.000 -0.028 0.000 0.805 100 A HN 0.306 nan 8.150 nan 0.000 0.449 101 I N -4.789 115.661 120.570 -0.200 0.000 4.147 101 I HA 0.535 4.706 4.170 0.000 0.000 0.329 101 I C 1.597 177.528 176.117 -0.309 0.000 1.424 101 I CA 0.013 61.224 61.300 -0.148 0.000 1.127 101 I CB -0.331 37.533 38.000 -0.226 0.000 1.128 101 I HN 0.004 nan 8.210 nan 0.000 0.417 102 A N 1.230 123.753 122.820 -0.496 0.000 2.076 102 A HA -0.138 4.182 4.320 0.000 0.000 0.220 102 A C 2.284 179.677 177.584 -0.318 0.000 1.160 102 A CA 1.266 52.985 52.037 -0.530 0.000 0.653 102 A CB -0.541 18.254 19.000 -0.342 0.000 0.801 102 A HN 0.348 nan 8.150 nan 0.000 0.455 103 R N -0.872 119.441 120.500 -0.313 0.000 2.139 103 R HA -0.068 4.273 4.340 0.000 0.000 0.243 103 R C -0.317 175.654 176.300 -0.548 0.000 1.145 103 R CA 0.705 56.559 56.100 -0.411 0.000 0.976 103 R CB -0.676 29.309 30.300 -0.526 0.000 0.866 103 R HN 0.506 nan 8.270 nan 0.000 0.449 104 F N 1.420 121.046 119.950 -0.540 0.000 2.464 104 F HA 0.121 4.648 4.527 -0.000 0.000 0.353 104 F C 1.254 176.599 175.800 -0.758 0.000 1.191 104 F CA -0.172 57.327 58.000 -0.836 0.000 1.147 104 F CB 0.548 38.714 39.000 -1.390 0.000 1.294 104 F HN -0.143 nan 8.300 nan 0.000 0.583 105 K N 3.270 123.468 120.400 -0.337 0.000 2.160 105 K HA -0.199 4.121 4.320 0.000 0.000 0.206 105 K C 1.739 178.330 176.600 -0.015 0.000 1.047 105 K CA 1.750 57.963 56.287 -0.122 0.000 0.930 105 K CB -0.148 32.346 32.500 -0.009 0.000 0.720 105 K HN 0.792 nan 8.250 nan 0.000 0.450 106 W N 0.818 122.188 121.300 0.117 0.000 3.077 106 W HA 0.298 4.959 4.660 0.003 0.000 0.245 106 W C 0.072 176.666 176.519 0.125 0.000 1.316 106 W CA -0.436 56.979 57.345 0.117 0.000 1.537 106 W CB -0.437 29.094 29.460 0.118 0.000 1.131 106 W HN -0.164 nan 8.180 nan 0.000 0.695 107 A N 3.016 125.768 122.820 -0.112 0.000 2.404 107 A HA 0.229 4.550 4.320 0.000 0.000 0.273 107 A C 1.427 179.144 177.584 0.221 0.000 1.144 107 A CA -0.406 51.610 52.037 -0.035 0.000 0.806 107 A CB 0.215 18.992 19.000 -0.372 0.000 1.080 107 A HN 0.456 nan 8.150 nan 0.000 0.509 108 R N 2.022 122.691 120.500 0.281 0.000 2.237 108 R HA 0.530 4.870 4.340 0.000 0.000 0.195 108 R C 0.458 176.944 176.300 0.311 0.000 0.956 108 R CA 0.909 57.167 56.100 0.264 0.000 1.029 108 R CB 0.087 30.512 30.300 0.209 0.000 0.972 108 R HN 0.862 nan 8.270 nan 0.000 0.493 109 A N 0.474 123.538 122.820 0.407 0.000 2.493 109 A HA 0.737 5.057 4.320 0.000 0.000 0.300 109 A C -1.802 176.002 177.584 0.368 0.000 1.152 109 A CA -0.502 51.808 52.037 0.456 0.000 0.643 109 A CB 0.899 20.113 19.000 0.357 0.000 1.316 109 A HN 0.271 nan 8.150 nan 0.000 0.469 110 A N -0.205 122.793 122.820 0.296 0.000 2.343 110 A HA 0.663 4.984 4.320 0.000 0.000 0.316 110 A C -1.163 176.331 177.584 -0.150 0.000 1.104 110 A CA -0.446 51.624 52.037 0.055 0.000 0.768 110 A CB 1.026 20.079 19.000 0.088 0.000 1.213 110 A HN 1.913 nan 8.150 nan 0.000 0.456 111 L N 3.936 124.969 121.223 -0.316 0.000 2.255 111 L HA 0.589 4.929 4.340 0.000 0.000 0.289 111 L C -0.864 175.827 176.870 -0.299 0.000 1.046 111 L CA -0.046 54.432 54.840 -0.603 0.000 0.816 111 L CB 0.973 42.658 42.059 -0.623 0.000 1.197 111 L HN 0.364 nan 8.230 nan 0.000 0.427 112 V N 7.222 126.994 119.914 -0.237 0.000 2.350 112 V HA 0.408 4.529 4.120 0.000 0.000 0.276 112 V C 0.301 176.339 176.094 -0.093 0.000 1.028 112 V CA -0.374 61.859 62.300 -0.113 0.000 0.860 112 V CB 1.165 32.956 31.823 -0.053 0.000 0.990 112 V HN 0.601 nan 8.190 nan 0.000 0.453 113 I N 3.969 124.496 120.570 -0.072 0.000 2.328 113 I HA 0.268 4.438 4.170 0.000 0.000 0.287 113 I C 0.385 176.475 176.117 -0.045 0.000 1.012 113 I CA -0.075 61.192 61.300 -0.054 0.000 1.195 113 I CB 1.582 39.550 38.000 -0.052 0.000 1.350 113 I HN 0.490 nan 8.210 nan 0.000 0.464 114 T N 6.176 120.709 114.554 -0.034 0.000 2.739 114 T HA 0.210 4.560 4.350 0.000 0.000 0.298 114 T C 0.283 174.957 174.700 -0.043 0.000 0.929 114 T CA -0.367 61.713 62.100 -0.033 0.000 1.014 114 T CB 0.477 69.334 68.868 -0.018 0.000 0.914 114 T HN 0.184 nan 8.240 nan 0.000 0.509 115 V N 5.225 125.099 119.914 -0.066 0.000 2.585 115 V HA 0.042 4.162 4.120 0.000 0.000 0.296 115 V C 1.302 177.358 176.094 -0.063 0.000 1.035 115 V CA 0.169 62.419 62.300 -0.084 0.000 1.084 115 V CB 0.990 32.724 31.823 -0.148 0.000 0.953 115 V HN 0.760 nan 8.190 nan 0.000 0.483 116 V N 3.205 123.090 119.914 -0.049 0.000 2.788 116 V HA 0.141 4.262 4.120 0.000 0.000 0.241 116 V C 0.765 176.837 176.094 -0.036 0.000 1.083 116 V CA 1.297 63.577 62.300 -0.034 0.000 1.103 116 V CB 0.898 32.709 31.823 -0.019 0.000 0.800 116 V HN 0.979 nan 8.190 nan 0.000 0.476 117 S N -0.601 115.075 115.700 -0.040 0.000 2.550 117 S HA 0.847 5.318 4.470 0.000 0.000 0.270 117 S C -0.916 173.663 174.600 -0.036 0.000 1.145 117 S CA -0.101 58.080 58.200 -0.031 0.000 0.852 117 S CB 2.358 65.553 63.200 -0.008 0.000 1.119 117 S HN 0.665 nan 8.310 nan 0.000 0.465 118 A N 1.176 123.984 122.820 -0.020 0.000 2.375 118 A HA 0.783 5.103 4.320 0.000 0.000 0.295 118 A C -0.740 176.929 177.584 0.141 0.000 1.066 118 A CA -0.500 51.550 52.037 0.021 0.000 0.722 118 A CB 1.285 20.207 19.000 -0.129 0.000 1.206 118 A HN 0.930 nan 8.150 nan 0.000 0.435 119 E N 2.463 122.784 120.200 0.203 0.000 2.199 119 E HA 0.344 4.695 4.350 0.000 0.000 0.265 119 E C -0.652 176.021 176.600 0.123 0.000 0.882 119 E CA -0.492 56.000 56.400 0.153 0.000 0.759 119 E CB 1.205 30.943 29.700 0.064 0.000 1.148 119 E HN 0.687 nan 8.360 nan 0.000 0.412 120 Q N 3.498 123.278 119.800 -0.032 0.000 2.369 120 Q HA 0.084 4.425 4.340 0.000 0.000 0.247 120 Q C 0.263 176.103 176.000 -0.267 0.000 1.083 120 Q CA 0.112 55.614 55.803 -0.501 0.000 0.905 120 Q CB 0.486 28.934 28.738 -0.483 0.000 1.305 120 Q HN 0.723 nan 8.270 nan 0.000 0.465 121 T N 0.401 114.811 114.554 -0.241 0.000 3.129 121 T HA 0.149 4.500 4.350 0.000 0.000 0.251 121 T C 0.308 174.931 174.700 -0.129 0.000 1.117 121 T CA 0.214 62.235 62.100 -0.131 0.000 1.034 121 T CB 0.200 69.021 68.868 -0.078 0.000 0.968 121 T HN 0.666 nan 8.240 nan 0.000 0.526 122 E N 0.000 120.092 120.200 -0.180 0.000 2.725 122 E HA 0.000 4.350 4.350 0.000 0.000 0.291 122 E CA 0.000 56.321 56.400 -0.131 0.000 0.976 122 E CB 0.000 29.637 29.700 -0.105 0.000 0.812 122 E HN 0.000 nan 8.360 nan 0.000 0.440