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 1flm_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLPGTFFEVL KNEGVVAIAT QGEDGPHLVN TWNSYLKVLD GNRIVVPVGG DATA SEQUENCE MHKTEANVAR DERVLMTLGS RKVAGRNGPG TGFLIRGSAA FRTDGPEFEA DATA SEQUENCE IARFKWARAA LVITVVSAEQ TL 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 0.000 176.265 176.300 -0.058 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.025 0.000 0.988 1 M CB 0.000 32.577 32.600 -0.038 0.000 1.302 2 L N 5.511 126.670 121.223 -0.106 0.000 2.462 2 L HA 0.389 4.725 4.340 -0.005 0.000 0.272 2 L C -1.897 174.971 176.870 -0.004 0.000 1.166 2 L CA -1.404 53.281 54.840 -0.258 0.000 0.880 2 L CB 0.016 41.755 42.059 -0.533 0.000 1.142 2 L HN 0.134 nan 8.230 nan 0.000 0.473 3 P HA 0.154 nan 4.420 nan 0.000 0.280 3 P C 0.652 178.130 177.300 0.296 0.000 1.272 3 P CA -0.539 62.648 63.100 0.146 0.000 0.819 3 P CB 1.054 32.848 31.700 0.156 0.000 1.122 4 G N 0.298 109.270 108.800 0.288 0.000 2.469 4 G HA2 -0.244 3.713 3.960 -0.005 0.000 0.219 4 G HA3 -0.244 3.713 3.960 -0.005 0.000 0.219 4 G C 1.271 176.357 174.900 0.311 0.000 1.150 4 G CA 1.297 46.592 45.100 0.324 0.000 0.763 4 G HN 0.528 nan 8.290 nan 0.000 0.561 5 T N 0.684 115.397 114.554 0.265 0.000 2.803 5 T HA -0.150 4.197 4.350 -0.005 0.000 0.269 5 T C 1.887 176.725 174.700 0.229 0.000 1.052 5 T CA 1.153 63.422 62.100 0.282 0.000 1.136 5 T CB -0.270 68.828 68.868 0.383 0.000 0.864 5 T HN 0.336 nan 8.240 nan 0.000 0.467 6 F N 1.241 121.078 119.950 -0.188 0.000 2.134 6 F HA -0.048 4.475 4.527 -0.007 0.000 0.299 6 F C 1.592 177.149 175.800 -0.406 0.000 1.097 6 F CA 1.134 58.746 58.000 -0.646 0.000 1.264 6 F CB -0.479 37.829 39.000 -1.154 0.000 1.001 6 F HN 0.099 nan 8.300 nan 0.000 0.479 7 F N 0.891 120.818 119.950 -0.037 0.000 2.234 7 F HA -0.119 4.407 4.527 -0.001 0.000 0.299 7 F C 2.395 178.130 175.800 -0.108 0.000 1.087 7 F CA 1.146 59.086 58.000 -0.101 0.000 1.340 7 F CB -0.688 38.329 39.000 0.029 0.000 1.031 7 F HN -0.025 nan 8.300 nan 0.000 0.500 8 E N 0.234 120.498 120.200 0.107 0.000 2.106 8 E HA -0.133 4.214 4.350 -0.005 0.000 0.192 8 E C 2.619 179.218 176.600 -0.002 0.000 0.984 8 E CA 1.001 57.440 56.400 0.065 0.000 0.806 8 E CB -0.749 29.006 29.700 0.092 0.000 0.750 8 E HN 0.231 nan 8.360 nan 0.000 0.458 9 V N 1.729 121.611 119.914 -0.053 0.000 2.332 9 V HA -0.233 3.884 4.120 -0.005 0.000 0.248 9 V C 2.467 178.472 176.094 -0.148 0.000 1.055 9 V CA 1.336 63.587 62.300 -0.081 0.000 1.038 9 V CB -0.489 31.293 31.823 -0.069 0.000 0.651 9 V HN 0.245 nan 8.190 nan 0.000 0.450 10 L N -0.476 120.583 121.223 -0.273 0.000 2.456 10 L HA -0.137 4.200 4.340 -0.005 0.000 0.224 10 L C 2.207 179.037 176.870 -0.067 0.000 1.148 10 L CA 1.183 55.893 54.840 -0.216 0.000 0.825 10 L CB -0.560 41.320 42.059 -0.298 0.000 0.937 10 L HN 0.355 nan 8.230 nan 0.000 0.450 11 K N -0.195 120.188 120.400 -0.029 0.000 2.525 11 K HA 0.039 4.356 4.320 -0.005 0.000 0.192 11 K C 0.114 176.716 176.600 0.003 0.000 1.029 11 K CA 0.202 56.491 56.287 0.004 0.000 1.029 11 K CB 0.042 32.553 32.500 0.017 0.000 0.814 11 K HN 0.352 nan 8.250 nan 0.000 0.503 12 N N 1.193 119.889 118.700 -0.006 0.000 2.272 12 N HA 0.093 4.830 4.740 -0.005 0.000 0.305 12 N C -0.873 174.645 175.510 0.013 0.000 1.103 12 N CA -0.514 52.539 53.050 0.004 0.000 0.791 12 N CB 2.029 40.519 38.487 0.006 0.000 1.356 12 N HN -0.050 nan 8.380 nan 0.000 0.486 13 E N 0.098 120.310 120.200 0.019 0.000 2.373 13 E HA 0.614 4.961 4.350 -0.005 0.000 0.263 13 E C -0.185 176.466 176.600 0.086 0.000 1.073 13 E CA -0.119 56.307 56.400 0.043 0.000 0.894 13 E CB 0.736 30.432 29.700 -0.007 0.000 1.008 13 E HN 0.717 nan 8.360 nan 0.000 0.420 14 G N 0.434 109.336 108.800 0.170 0.000 2.441 14 G HA2 0.363 4.320 3.960 -0.005 0.000 0.294 14 G HA3 0.363 4.320 3.960 -0.005 0.000 0.294 14 G C -1.610 173.392 174.900 0.171 0.000 1.393 14 G CA -0.466 44.729 45.100 0.159 0.000 0.796 14 G HN 0.433 nan 8.290 nan 0.000 0.494 15 V N 0.584 120.507 119.914 0.014 0.000 2.383 15 V HA 0.492 4.609 4.120 -0.005 0.000 0.275 15 V C 0.340 176.350 176.094 -0.140 0.000 1.036 15 V CA -0.595 61.593 62.300 -0.187 0.000 0.889 15 V CB 1.124 32.799 31.823 -0.246 0.000 0.985 15 V HN 0.585 nan 8.190 nan 0.000 0.459 16 V N 4.298 124.108 119.914 -0.172 0.000 2.567 16 V HA 0.751 4.868 4.120 -0.005 0.000 0.289 16 V C 0.524 176.538 176.094 -0.134 0.000 1.049 16 V CA -0.263 61.972 62.300 -0.108 0.000 0.969 16 V CB 1.544 33.321 31.823 -0.076 0.000 0.995 16 V HN 0.997 nan 8.190 nan 0.000 0.471 17 A N 5.737 128.504 122.820 -0.088 0.000 2.350 17 A HA 0.908 5.225 4.320 -0.005 0.000 0.324 17 A C -0.889 176.654 177.584 -0.067 0.000 1.118 17 A CA -0.554 51.425 52.037 -0.097 0.000 0.783 17 A CB 0.923 19.871 19.000 -0.087 0.000 1.236 17 A HN 0.745 nan 8.150 nan 0.000 0.457 18 I N 1.746 122.269 120.570 -0.078 0.000 2.439 18 I HA 0.534 4.701 4.170 -0.005 0.000 0.285 18 I C 0.289 176.373 176.117 -0.055 0.000 1.021 18 I CA -0.289 60.981 61.300 -0.050 0.000 1.091 18 I CB 2.025 40.000 38.000 -0.041 0.000 1.242 18 I HN 0.714 nan 8.210 nan 0.000 0.439 19 A N 4.494 127.296 122.820 -0.030 0.000 2.317 19 A HA 0.876 5.193 4.320 -0.005 0.000 0.327 19 A C -0.029 177.565 177.584 0.017 0.000 1.178 19 A CA -0.384 51.641 52.037 -0.020 0.000 0.817 19 A CB 0.911 19.903 19.000 -0.013 0.000 1.189 19 A HN 0.694 nan 8.150 nan 0.000 0.489 20 T N -0.384 114.198 114.554 0.046 0.000 2.907 20 T HA 0.626 4.973 4.350 -0.005 0.000 0.290 20 T C -0.496 174.250 174.700 0.077 0.000 1.066 20 T CA -0.742 61.403 62.100 0.074 0.000 1.012 20 T CB 1.462 70.397 68.868 0.112 0.000 1.184 20 T HN 0.589 nan 8.240 nan 0.000 0.522 21 Q N 0.388 120.226 119.800 0.064 0.000 2.331 21 Q HA 0.610 4.947 4.340 -0.005 0.000 0.257 21 Q C 0.083 176.113 176.000 0.050 0.000 0.957 21 Q CA -0.194 55.640 55.803 0.052 0.000 0.923 21 Q CB 0.667 29.427 28.738 0.036 0.000 1.212 21 Q HN 1.051 nan 8.270 nan 0.000 0.443 22 G N 2.499 111.328 108.800 0.048 0.000 2.531 22 G HA2 0.200 4.157 3.960 -0.005 0.000 0.313 22 G HA3 0.200 4.157 3.960 -0.005 0.000 0.313 22 G C 0.419 175.326 174.900 0.012 0.000 1.238 22 G CA -0.239 44.876 45.100 0.024 0.000 0.994 22 G HN 0.802 nan 8.290 nan 0.000 0.493 23 E N -0.195 120.004 120.200 -0.002 0.000 2.070 23 E HA -0.199 4.148 4.350 -0.005 0.000 0.197 23 E C 0.573 177.172 176.600 -0.002 0.000 1.004 23 E CA 1.615 58.012 56.400 -0.005 0.000 0.805 23 E CB 0.005 29.697 29.700 -0.014 0.000 0.744 23 E HN 0.421 nan 8.360 nan 0.000 0.451 24 D N 0.557 120.955 120.400 -0.004 0.000 2.538 24 D HA 0.278 4.915 4.640 -0.005 0.000 0.231 24 D C 0.122 176.426 176.300 0.008 0.000 1.229 24 D CA 0.539 54.539 54.000 -0.001 0.000 0.828 24 D CB 0.581 41.377 40.800 -0.007 0.000 1.035 24 D HN 0.317 nan 8.370 nan 0.000 0.495 25 G N 0.309 109.118 108.800 0.016 0.000 2.357 25 G HA2 0.044 4.001 3.960 -0.005 0.000 0.289 25 G HA3 0.044 4.001 3.960 -0.005 0.000 0.289 25 G C -2.996 171.930 174.900 0.044 0.000 1.302 25 G CA -1.002 44.113 45.100 0.025 0.000 0.936 25 G HN -0.037 nan 8.290 nan 0.000 0.513 26 P HA 0.463 nan 4.420 nan 0.000 0.272 26 P C -0.750 176.630 177.300 0.134 0.000 1.240 26 P CA 0.041 63.182 63.100 0.068 0.000 0.791 26 P CB 0.778 32.502 31.700 0.040 0.000 0.978 27 H N 0.328 119.401 119.070 0.006 0.000 2.821 27 H HA 0.755 5.308 4.556 -0.005 0.000 0.373 27 H C -1.789 173.540 175.328 0.003 0.000 1.165 27 H CA -0.834 55.218 56.048 0.005 0.000 1.154 27 H CB 0.964 30.733 29.762 0.012 0.000 1.765 27 H HN 0.178 nan 8.280 nan 0.000 0.549 28 L N 5.157 126.026 121.223 -0.591 0.000 2.470 28 L HA 0.614 4.951 4.340 -0.005 0.000 0.268 28 L C -1.377 175.209 176.870 -0.474 0.000 0.964 28 L CA -0.643 53.972 54.840 -0.375 0.000 0.839 28 L CB 1.331 43.271 42.059 -0.198 0.000 1.276 28 L HN 0.581 nan 8.230 nan 0.000 0.403 29 V N 1.623 121.353 119.914 -0.306 0.000 3.158 29 V HA 0.762 4.879 4.120 -0.005 0.000 0.311 29 V C -0.772 175.215 176.094 -0.177 0.000 1.181 29 V CA -0.817 61.347 62.300 -0.226 0.000 1.054 29 V CB 2.301 34.039 31.823 -0.142 0.000 1.085 29 V HN 0.843 nan 8.190 nan 0.000 0.446 30 N N -0.444 118.141 118.700 -0.191 0.000 2.380 30 N HA 0.815 5.552 4.740 -0.005 0.000 0.290 30 N C -0.744 174.609 175.510 -0.261 0.000 1.236 30 N CA -0.446 52.453 53.050 -0.252 0.000 0.780 30 N CB 2.353 40.624 38.487 -0.360 0.000 1.438 30 N HN 1.057 nan 8.380 nan 0.000 0.491 31 T N -1.154 113.215 114.554 -0.308 0.000 2.618 31 T HA 0.554 4.901 4.350 -0.005 0.000 0.286 31 T C -1.863 172.536 174.700 -0.502 0.000 1.027 31 T CA -0.550 61.349 62.100 -0.336 0.000 1.063 31 T CB 0.401 69.228 68.868 -0.068 0.000 1.440 31 T HN 0.384 nan 8.240 nan 0.000 0.505 32 W N 1.544 122.652 121.300 -0.320 0.000 2.627 32 W HA 0.458 5.114 4.660 -0.006 0.000 0.339 32 W C 1.195 177.615 176.519 -0.164 0.000 1.058 32 W CA -0.735 56.414 57.345 -0.326 0.000 1.223 32 W CB 1.038 30.107 29.460 -0.651 0.000 1.389 32 W HN 0.638 nan 8.180 nan 0.000 0.541 33 N N 0.410 119.205 118.700 0.159 0.000 2.137 33 N HA -0.219 4.518 4.740 -0.005 0.000 0.190 33 N C 1.824 177.407 175.510 0.122 0.000 1.017 33 N CA 2.003 55.101 53.050 0.080 0.000 0.859 33 N CB -0.539 37.971 38.487 0.038 0.000 1.002 33 N HN 0.415 nan 8.380 nan 0.000 0.428 34 S N -1.073 114.731 115.700 0.173 0.000 2.561 34 S HA -0.004 4.463 4.470 -0.005 0.000 0.225 34 S C 1.170 176.029 174.600 0.432 0.000 0.977 34 S CA 0.270 58.603 58.200 0.222 0.000 0.926 34 S CB -0.275 63.022 63.200 0.162 0.000 0.769 34 S HN 0.237 nan 8.310 nan 0.000 0.533 35 Y N 1.385 121.802 120.300 0.195 0.000 2.497 35 Y HA 0.487 5.034 4.550 -0.005 0.000 0.265 35 Y C 0.889 176.849 175.900 0.100 0.000 1.111 35 Y CA -1.628 56.578 58.100 0.177 0.000 1.288 35 Y CB -0.307 38.193 38.460 0.067 0.000 1.082 35 Y HN 0.239 nan 8.280 nan 0.000 0.536 36 L N 1.881 123.244 121.223 0.233 0.000 2.416 36 L HA 0.150 4.487 4.340 -0.005 0.000 0.272 36 L C 0.073 177.020 176.870 0.129 0.000 1.161 36 L CA -0.017 54.906 54.840 0.137 0.000 0.845 36 L CB 0.381 42.495 42.059 0.091 0.000 1.119 36 L HN -0.197 nan 8.230 nan 0.000 0.464 37 K N 3.090 123.553 120.400 0.104 0.000 2.221 37 K HA 0.567 4.884 4.320 -0.005 0.000 0.258 37 K C -0.885 175.780 176.600 0.107 0.000 0.944 37 K CA -0.692 55.656 56.287 0.100 0.000 0.823 37 K CB 2.571 35.113 32.500 0.070 0.000 1.113 37 K HN 0.214 nan 8.250 nan 0.000 0.431 38 V N 4.452 124.454 119.914 0.146 0.000 2.417 38 V HA 0.461 4.578 4.120 -0.005 0.000 0.291 38 V C -0.078 176.096 176.094 0.132 0.000 1.024 38 V CA -0.872 61.531 62.300 0.172 0.000 0.861 38 V CB 1.353 33.370 31.823 0.324 0.000 0.985 38 V HN 0.526 nan 8.190 nan 0.000 0.436 39 L N 2.955 124.230 121.223 0.087 0.000 2.322 39 L HA 0.580 4.917 4.340 -0.005 0.000 0.269 39 L C -0.056 176.846 176.870 0.054 0.000 1.012 39 L CA -1.149 53.726 54.840 0.058 0.000 0.815 39 L CB 1.659 43.739 42.059 0.034 0.000 1.295 39 L HN 0.803 nan 8.230 nan 0.000 0.438 40 D N 0.134 120.556 120.400 0.037 0.000 2.548 40 D HA 0.284 4.921 4.640 -0.005 0.000 0.231 40 D C 0.945 177.256 176.300 0.018 0.000 1.142 40 D CA 0.660 54.675 54.000 0.026 0.000 0.866 40 D CB 0.600 41.408 40.800 0.013 0.000 1.190 40 D HN 0.843 nan 8.370 nan 0.000 0.469 41 G N 2.379 111.187 108.800 0.014 0.000 2.134 41 G HA2 -0.295 3.662 3.960 -0.005 0.000 0.209 41 G HA3 -0.295 3.662 3.960 -0.005 0.000 0.209 41 G C 0.231 175.129 174.900 -0.004 0.000 0.993 41 G CA -0.155 44.947 45.100 0.004 0.000 0.669 41 G HN 0.841 nan 8.290 nan 0.000 0.519 42 N N -1.200 117.498 118.700 -0.003 0.000 2.758 42 N HA -0.155 4.582 4.740 -0.005 0.000 0.248 42 N C 0.194 175.677 175.510 -0.045 0.000 1.076 42 N CA 1.763 54.790 53.050 -0.039 0.000 0.696 42 N CB -1.025 37.431 38.487 -0.051 0.000 0.979 42 N HN 0.915 nan 8.380 nan 0.000 0.550 43 R N 0.183 120.672 120.500 -0.018 0.000 2.437 43 R HA 0.626 4.963 4.340 -0.005 0.000 0.310 43 R C 0.056 176.355 176.300 -0.002 0.000 0.955 43 R CA -0.583 55.508 56.100 -0.016 0.000 0.851 43 R CB 1.649 31.947 30.300 -0.002 0.000 1.161 43 R HN 0.119 nan 8.270 nan 0.000 0.446 44 I N 3.004 123.564 120.570 -0.016 0.000 2.404 44 I HA 0.377 4.544 4.170 -0.005 0.000 0.293 44 I C -0.476 175.639 176.117 -0.004 0.000 0.992 44 I CA -1.085 60.222 61.300 0.011 0.000 1.149 44 I CB 2.074 40.080 38.000 0.011 0.000 1.315 44 I HN 0.201 nan 8.210 nan 0.000 0.446 45 V N 6.865 126.785 119.914 0.010 0.000 2.540 45 V HA 0.456 4.573 4.120 -0.005 0.000 0.302 45 V C -0.246 175.838 176.094 -0.017 0.000 1.035 45 V CA -0.697 61.592 62.300 -0.019 0.000 0.873 45 V CB 2.206 34.020 31.823 -0.014 0.000 0.992 45 V HN 0.385 nan 8.190 nan 0.000 0.428 46 V N 6.674 126.556 119.914 -0.053 0.000 2.495 46 V HA 0.474 4.591 4.120 -0.005 0.000 0.298 46 V C -2.321 173.727 176.094 -0.076 0.000 1.031 46 V CA -1.918 60.357 62.300 -0.042 0.000 0.871 46 V CB 2.391 34.186 31.823 -0.046 0.000 0.988 46 V HN 0.746 nan 8.190 nan 0.000 0.432 47 P HA 0.245 nan 4.420 nan 0.000 0.281 47 P C -0.826 176.517 177.300 0.071 0.000 1.252 47 P CA -0.094 62.885 63.100 -0.201 0.000 0.778 47 P CB 1.512 32.768 31.700 -0.740 0.000 0.895 48 V N 3.808 123.795 119.914 0.122 0.000 2.370 48 V HA 0.430 4.547 4.120 -0.005 0.000 0.283 48 V C 1.320 177.638 176.094 0.374 0.000 1.023 48 V CA 0.326 62.773 62.300 0.246 0.000 0.857 48 V CB 0.992 32.962 31.823 0.245 0.000 0.985 48 V HN 0.816 nan 8.190 nan 0.000 0.443 49 G N 3.092 112.165 108.800 0.456 0.000 2.789 49 G HA2 0.334 4.291 3.960 -0.005 0.000 0.207 49 G HA3 0.334 4.291 3.960 -0.005 0.000 0.207 49 G C 0.961 175.963 174.900 0.170 0.000 1.153 49 G CA 0.831 46.189 45.100 0.430 0.000 0.847 49 G HN 0.827 nan 8.290 nan 0.000 0.615 50 G N -0.223 108.628 108.800 0.084 0.000 2.756 50 G HA2 0.322 4.279 3.960 -0.005 0.000 0.203 50 G HA3 0.322 4.279 3.960 -0.005 0.000 0.203 50 G C 0.783 175.592 174.900 -0.151 0.000 2.015 50 G CA 0.211 45.318 45.100 0.012 0.000 0.835 50 G HN 0.323 nan 8.290 nan 0.000 0.648 51 M N 1.188 120.789 119.600 0.001 0.000 2.253 51 M HA -0.197 4.280 4.480 -0.005 0.000 0.199 51 M C 0.950 177.216 176.300 -0.057 0.000 0.342 51 M CA 0.194 55.528 55.300 0.057 0.000 0.417 51 M CB -1.243 31.468 32.600 0.184 0.000 1.338 51 M HN 0.522 nan 8.290 nan 0.000 0.920 52 H N -0.045 119.054 119.070 0.049 0.000 2.363 52 H HA -0.025 4.528 4.556 -0.005 0.000 0.301 52 H C 2.080 177.380 175.328 -0.047 0.000 1.074 52 H CA 1.822 57.854 56.048 -0.026 0.000 1.354 52 H CB 0.040 29.794 29.762 -0.014 0.000 1.397 52 H HN 0.589 nan 8.280 nan 0.000 0.516 53 K N 0.570 121.022 120.400 0.087 0.000 2.057 53 K HA -0.103 4.214 4.320 -0.005 0.000 0.206 53 K C 2.010 178.630 176.600 0.033 0.000 1.050 53 K CA 1.458 57.734 56.287 -0.018 0.000 0.935 53 K CB 0.133 32.518 32.500 -0.193 0.000 0.715 53 K HN 0.069 nan 8.250 nan 0.000 0.439 54 T N 1.075 115.725 114.554 0.159 0.000 2.720 54 T HA -0.201 4.146 4.350 -0.005 0.000 0.268 54 T C 1.641 176.400 174.700 0.099 0.000 1.037 54 T CA 1.828 64.052 62.100 0.208 0.000 1.144 54 T CB -0.181 68.848 68.868 0.269 0.000 0.864 54 T HN 0.453 nan 8.240 nan 0.000 0.444 55 E N 0.661 120.788 120.200 -0.123 0.000 2.072 55 E HA -0.084 4.263 4.350 -0.005 0.000 0.191 55 E C 2.398 178.850 176.600 -0.247 0.000 0.985 55 E CA 0.907 56.968 56.400 -0.565 0.000 0.801 55 E CB -0.216 28.908 29.700 -0.960 0.000 0.750 55 E HN 0.473 nan 8.360 nan 0.000 0.452 56 A N 1.184 123.928 122.820 -0.127 0.000 1.933 56 A HA -0.218 4.099 4.320 -0.005 0.000 0.218 56 A C 1.909 179.476 177.584 -0.029 0.000 1.175 56 A CA 1.680 53.676 52.037 -0.069 0.000 0.628 56 A CB -0.599 18.373 19.000 -0.047 0.000 0.814 56 A HN 0.262 nan 8.150 nan 0.000 0.444 57 N N 0.024 118.725 118.700 0.002 0.000 2.188 57 N HA -0.096 4.640 4.740 -0.005 0.000 0.184 57 N C 1.589 177.131 175.510 0.052 0.000 1.018 57 N CA 1.464 54.534 53.050 0.034 0.000 0.858 57 N CB -0.551 37.977 38.487 0.069 0.000 0.989 57 N HN 0.243 nan 8.380 nan 0.000 0.426 58 V N 1.330 121.293 119.914 0.082 0.000 2.515 58 V HA -0.117 4.000 4.120 -0.005 0.000 0.250 58 V C 2.227 178.368 176.094 0.078 0.000 1.058 58 V CA 1.528 63.902 62.300 0.123 0.000 1.064 58 V CB -0.831 31.158 31.823 0.277 0.000 0.675 58 V HN 0.283 nan 8.190 nan 0.000 0.461 59 A N -0.247 122.591 122.820 0.030 0.000 2.015 59 A HA -0.156 4.161 4.320 -0.005 0.000 0.219 59 A C 2.380 179.976 177.584 0.020 0.000 1.163 59 A CA 1.370 53.417 52.037 0.017 0.000 0.646 59 A CB -0.317 18.673 19.000 -0.017 0.000 0.806 59 A HN 0.529 nan 8.150 nan 0.000 0.448 60 R N -1.395 119.117 120.500 0.019 0.000 2.128 60 R HA 0.064 4.401 4.340 -0.005 0.000 0.211 60 R C -0.424 175.891 176.300 0.024 0.000 1.067 60 R CA 0.879 56.989 56.100 0.017 0.000 1.010 60 R CB 0.251 30.558 30.300 0.011 0.000 0.922 60 R HN 0.397 nan 8.270 nan 0.000 0.457 61 D N 0.502 120.923 120.400 0.034 0.000 2.616 61 D HA -0.016 4.621 4.640 -0.005 0.000 0.238 61 D C 0.054 176.383 176.300 0.049 0.000 1.354 61 D CA -0.210 53.811 54.000 0.036 0.000 0.970 61 D CB 1.268 42.087 40.800 0.032 0.000 1.369 61 D HN 0.184 nan 8.370 nan 0.000 0.585 62 E N 2.576 122.804 120.200 0.047 0.000 2.511 62 E HA 0.009 4.355 4.350 -0.005 0.000 0.196 62 E C -0.140 176.488 176.600 0.047 0.000 1.066 62 E CA 0.017 56.452 56.400 0.058 0.000 0.871 62 E CB 0.305 30.036 29.700 0.051 0.000 0.863 62 E HN 0.231 nan 8.360 nan 0.000 0.520 63 R N 1.276 121.798 120.500 0.037 0.000 2.438 63 R HA 0.289 4.625 4.340 -0.005 0.000 0.287 63 R C -0.072 176.246 176.300 0.030 0.000 1.077 63 R CA -0.189 55.927 56.100 0.027 0.000 1.034 63 R CB 1.551 31.864 30.300 0.021 0.000 0.993 63 R HN 0.086 nan 8.270 nan 0.000 0.459 64 V N 0.507 120.434 119.914 0.020 0.000 3.102 64 V HA 0.656 4.773 4.120 -0.005 0.000 0.312 64 V C -0.649 175.450 176.094 0.008 0.000 1.135 64 V CA -1.173 61.138 62.300 0.019 0.000 1.022 64 V CB 2.069 33.902 31.823 0.016 0.000 1.056 64 V HN 0.548 nan 8.190 nan 0.000 0.436 65 L N 2.962 124.189 121.223 0.007 0.000 2.354 65 L HA 0.747 5.084 4.340 -0.005 0.000 0.269 65 L C -0.490 176.380 176.870 0.001 0.000 1.005 65 L CA -0.526 54.317 54.840 0.004 0.000 0.819 65 L CB 2.073 44.135 42.059 0.005 0.000 1.311 65 L HN 0.848 nan 8.230 nan 0.000 0.423 66 M N 2.501 122.106 119.600 0.009 0.000 2.386 66 M HA 0.556 5.033 4.480 -0.005 0.000 0.293 66 M C -1.174 175.149 176.300 0.039 0.000 1.120 66 M CA -0.183 55.126 55.300 0.014 0.000 0.909 66 M CB 2.548 35.157 32.600 0.015 0.000 1.661 66 M HN 0.717 nan 8.290 nan 0.000 0.452 67 T N 3.067 117.640 114.554 0.031 0.000 2.908 67 T HA 0.862 5.209 4.350 -0.005 0.000 0.290 67 T C -0.729 174.004 174.700 0.055 0.000 1.034 67 T CA -0.814 61.321 62.100 0.057 0.000 1.010 67 T CB 1.812 70.696 68.868 0.027 0.000 1.068 67 T HN 0.939 nan 8.240 nan 0.000 0.481 68 L N -1.479 119.803 121.223 0.097 0.000 2.710 68 L HA 0.966 5.303 4.340 -0.005 0.000 0.260 68 L C -0.540 176.390 176.870 0.100 0.000 0.993 68 L CA -0.880 54.001 54.840 0.069 0.000 0.877 68 L CB 1.471 43.559 42.059 0.049 0.000 1.461 68 L HN 1.168 nan 8.230 nan 0.000 0.413 69 G N -0.207 108.628 108.800 0.057 0.000 2.489 69 G HA2 0.616 4.573 3.960 -0.005 0.000 0.305 69 G HA3 0.616 4.573 3.960 -0.005 0.000 0.305 69 G C -1.943 172.976 174.900 0.032 0.000 1.311 69 G CA -0.028 45.108 45.100 0.061 0.000 0.813 69 G HN 0.938 nan 8.290 nan 0.000 0.480 70 S N -1.686 114.031 115.700 0.028 0.000 2.543 70 S HA 0.471 4.938 4.470 -0.005 0.000 0.273 70 S C 0.577 175.187 174.600 0.015 0.000 1.152 70 S CA -0.344 57.868 58.200 0.021 0.000 0.910 70 S CB 1.996 65.208 63.200 0.019 0.000 1.105 70 S HN 0.924 nan 8.310 nan 0.000 0.465 71 R N 2.840 123.347 120.500 0.012 0.000 2.235 71 R HA 0.241 4.578 4.340 -0.005 0.000 0.213 71 R C 1.158 177.464 176.300 0.010 0.000 1.059 71 R CA 1.521 57.625 56.100 0.008 0.000 0.997 71 R CB -0.127 30.177 30.300 0.007 0.000 0.884 71 R HN 0.630 nan 8.270 nan 0.000 0.462 72 K N -0.520 119.888 120.400 0.013 0.000 2.444 72 K HA 0.144 4.461 4.320 -0.005 0.000 0.193 72 K C -0.457 176.154 176.600 0.019 0.000 1.024 72 K CA 0.101 56.396 56.287 0.014 0.000 1.077 72 K CB 0.806 33.314 32.500 0.013 0.000 0.833 72 K HN -0.051 nan 8.250 nan 0.000 0.517 73 V N 1.509 121.437 119.914 0.024 0.000 2.513 73 V HA 0.366 4.483 4.120 -0.005 0.000 0.299 73 V C -0.056 176.054 176.094 0.026 0.000 1.035 73 V CA -1.267 61.053 62.300 0.034 0.000 0.889 73 V CB 1.473 33.328 31.823 0.054 0.000 0.988 73 V HN 0.140 nan 8.190 nan 0.000 0.440 74 A N 3.481 126.317 122.820 0.026 0.000 2.440 74 A HA 0.681 4.998 4.320 -0.005 0.000 0.251 74 A C 0.789 178.378 177.584 0.009 0.000 1.089 74 A CA 0.527 52.573 52.037 0.016 0.000 0.779 74 A CB 0.285 19.296 19.000 0.017 0.000 1.022 74 A HN 1.100 nan 8.150 nan 0.000 0.492 75 G N 0.458 109.252 108.800 -0.009 0.000 2.543 75 G HA2 0.392 4.349 3.960 -0.005 0.000 0.267 75 G HA3 0.392 4.349 3.960 -0.005 0.000 0.267 75 G C 0.751 175.639 174.900 -0.019 0.000 1.406 75 G CA -0.522 44.561 45.100 -0.028 0.000 1.048 75 G HN 0.728 nan 8.290 nan 0.000 0.548 76 R N -0.874 119.609 120.500 -0.030 0.000 2.119 76 R HA 0.029 4.365 4.340 -0.005 0.000 0.222 76 R C 1.024 177.316 176.300 -0.014 0.000 1.088 76 R CA 1.130 57.218 56.100 -0.019 0.000 0.984 76 R CB 0.017 30.302 30.300 -0.026 0.000 0.884 76 R HN 0.497 nan 8.270 nan 0.000 0.447 77 N N -0.634 118.056 118.700 -0.017 0.000 2.238 77 N HA 0.192 4.929 4.740 -0.005 0.000 0.235 77 N C -0.397 175.107 175.510 -0.010 0.000 1.209 77 N CA -0.180 52.862 53.050 -0.013 0.000 0.879 77 N CB 1.919 40.397 38.487 -0.015 0.000 1.136 77 N HN 0.157 nan 8.380 nan 0.000 0.517 78 G N 0.714 109.508 108.800 -0.009 0.000 2.359 78 G HA2 0.053 4.010 3.960 -0.005 0.000 0.293 78 G HA3 0.053 4.010 3.960 -0.005 0.000 0.293 78 G C -3.247 171.649 174.900 -0.007 0.000 1.300 78 G CA -0.970 44.125 45.100 -0.007 0.000 0.888 78 G HN -0.212 nan 8.290 nan 0.000 0.541 79 P HA 0.527 nan 4.420 nan 0.000 0.276 79 P C 0.368 177.665 177.300 -0.005 0.000 1.235 79 P CA 1.431 64.530 63.100 -0.001 0.000 0.772 79 P CB 1.237 32.938 31.700 0.001 0.000 0.871 80 G N 0.283 109.081 108.800 -0.004 0.000 2.906 80 G HA2 0.235 4.192 3.960 -0.005 0.000 0.686 80 G HA3 0.235 4.192 3.960 -0.005 0.000 0.686 80 G C -0.842 174.045 174.900 -0.022 0.000 1.170 80 G CA -0.321 44.775 45.100 -0.007 0.000 0.775 80 G HN 0.739 nan 8.290 nan 0.000 0.630 81 T N -0.134 114.406 114.554 -0.023 0.000 2.711 81 T HA 1.039 5.386 4.350 -0.005 0.000 0.302 81 T C 0.343 175.002 174.700 -0.068 0.000 1.373 81 T CA 0.803 62.861 62.100 -0.070 0.000 1.000 81 T CB 1.437 70.256 68.868 -0.081 0.000 1.483 81 T HN 2.585 nan 8.240 nan 0.000 0.499 82 G N 0.140 108.831 108.800 -0.181 0.000 2.488 82 G HA2 0.606 4.563 3.960 -0.005 0.000 0.301 82 G HA3 0.606 4.563 3.960 -0.005 0.000 0.301 82 G C -2.364 172.304 174.900 -0.387 0.000 1.339 82 G CA -0.600 44.446 45.100 -0.090 0.000 0.803 82 G HN 0.573 nan 8.290 nan 0.000 0.482 83 F N -0.794 119.182 119.950 0.044 0.000 2.588 83 F HA 0.654 5.179 4.527 -0.003 0.000 0.310 83 F C -0.363 175.456 175.800 0.033 0.000 1.082 83 F CA -0.790 57.243 58.000 0.056 0.000 0.929 83 F CB 2.505 41.582 39.000 0.128 0.000 1.254 83 F HN 0.426 nan 8.300 nan 0.000 0.455 84 L N 4.525 125.850 121.223 0.169 0.000 2.272 84 L HA 0.655 4.992 4.340 -0.005 0.000 0.289 84 L C -1.345 175.594 176.870 0.115 0.000 1.032 84 L CA -0.314 54.590 54.840 0.106 0.000 0.810 84 L CB 0.285 42.371 42.059 0.045 0.000 1.205 84 L HN 0.329 nan 8.230 nan 0.000 0.422 85 I N 5.448 126.064 120.570 0.077 0.000 2.404 85 I HA 0.504 4.671 4.170 -0.005 0.000 0.293 85 I C 0.103 176.221 176.117 0.001 0.000 0.992 85 I CA -0.456 60.855 61.300 0.017 0.000 1.149 85 I CB 1.567 39.555 38.000 -0.019 0.000 1.315 85 I HN 0.587 nan 8.210 nan 0.000 0.446 86 R N 3.323 123.816 120.500 -0.012 0.000 2.514 86 R HA 0.860 5.197 4.340 -0.005 0.000 0.301 86 R C -0.055 176.231 176.300 -0.023 0.000 0.962 86 R CA -0.772 55.322 56.100 -0.010 0.000 0.882 86 R CB 2.349 32.647 30.300 -0.004 0.000 1.143 86 R HN 0.885 nan 8.270 nan 0.000 0.452 87 G N 0.016 108.806 108.800 -0.017 0.000 2.554 87 G HA2 0.366 4.323 3.960 -0.005 0.000 0.306 87 G HA3 0.366 4.323 3.960 -0.005 0.000 0.306 87 G C -1.455 173.439 174.900 -0.009 0.000 1.320 87 G CA -0.609 44.478 45.100 -0.022 0.000 0.800 87 G HN 0.527 nan 8.290 nan 0.000 0.481 88 S N -1.236 114.459 115.700 -0.009 0.000 2.532 88 S HA 0.877 5.344 4.470 -0.005 0.000 0.301 88 S C -0.177 174.422 174.600 -0.001 0.000 1.083 88 S CA 0.060 58.262 58.200 0.003 0.000 1.025 88 S CB 1.862 65.067 63.200 0.008 0.000 1.056 88 S HN 2.001 nan 8.310 nan 0.000 0.494 89 A N 1.285 124.114 122.820 0.015 0.000 2.356 89 A HA 0.997 5.314 4.320 -0.005 0.000 0.323 89 A C -0.219 177.388 177.584 0.039 0.000 1.119 89 A CA -0.687 51.350 52.037 0.000 0.000 0.790 89 A CB 1.304 20.310 19.000 0.011 0.000 1.273 89 A HN 1.877 nan 8.150 nan 0.000 0.452 90 A N 0.508 123.324 122.820 -0.006 0.000 2.549 90 A HA 0.751 5.068 4.320 -0.005 0.000 0.297 90 A C -1.544 176.040 177.584 0.001 0.000 1.061 90 A CA -0.446 51.638 52.037 0.079 0.000 0.690 90 A CB 0.798 19.834 19.000 0.060 0.000 1.287 90 A HN 0.703 nan 8.150 nan 0.000 0.402 91 F N 1.827 121.797 119.950 0.033 0.000 2.415 91 F HA 0.588 5.113 4.527 -0.004 0.000 0.348 91 F C 0.925 176.752 175.800 0.045 0.000 1.119 91 F CA -0.064 57.962 58.000 0.043 0.000 1.069 91 F CB 1.549 40.570 39.000 0.034 0.000 1.124 91 F HN 0.419 nan 8.300 nan 0.000 0.472 92 R N 1.104 121.707 120.500 0.172 0.000 2.562 92 R HA 0.459 4.795 4.340 -0.005 0.000 0.298 92 R C 0.152 176.536 176.300 0.140 0.000 0.961 92 R CA -0.286 55.896 56.100 0.138 0.000 0.881 92 R CB 1.742 32.115 30.300 0.122 0.000 1.159 92 R HN 0.726 nan 8.270 nan 0.000 0.450 93 T N -3.004 111.542 114.554 -0.013 0.000 3.170 93 T HA 0.207 4.554 4.350 -0.005 0.000 0.288 93 T C -0.148 174.265 174.700 -0.478 0.000 0.992 93 T CA -0.351 61.566 62.100 -0.306 0.000 0.909 93 T CB 0.205 68.950 68.868 -0.206 0.000 1.133 93 T HN 0.472 nan 8.240 nan 0.000 0.530 94 D N -0.621 119.676 120.400 -0.172 0.000 2.639 94 D HA 0.584 5.221 4.640 -0.005 0.000 0.271 94 D C 0.060 176.405 176.300 0.076 0.000 1.254 94 D CA 0.950 54.897 54.000 -0.088 0.000 0.810 94 D CB 1.416 42.164 40.800 -0.086 0.000 1.351 94 D HN 0.479 nan 8.370 nan 0.000 0.427 95 G N 0.598 109.459 108.800 0.101 0.000 2.655 95 G HA2 -0.107 3.850 3.960 -0.005 0.000 0.680 95 G HA3 -0.107 3.850 3.960 -0.005 0.000 0.680 95 G C -2.035 172.936 174.900 0.117 0.000 1.302 95 G CA -0.228 44.927 45.100 0.091 0.000 0.872 95 G HN 0.462 nan 8.290 nan 0.000 0.540 96 P HA -0.023 nan 4.420 nan 0.000 0.217 96 P C 1.364 178.695 177.300 0.051 0.000 1.150 96 P CA 1.873 65.006 63.100 0.054 0.000 0.832 96 P CB 0.019 31.739 31.700 0.034 0.000 0.787 97 E N -1.197 119.042 120.200 0.066 0.000 2.077 97 E HA -0.162 4.185 4.350 -0.005 0.000 0.193 97 E C 1.876 178.516 176.600 0.065 0.000 0.989 97 E CA 0.786 57.218 56.400 0.053 0.000 0.800 97 E CB -0.636 29.096 29.700 0.053 0.000 0.746 97 E HN 0.173 nan 8.360 nan 0.000 0.452 98 F N 2.092 122.039 119.950 -0.004 0.000 2.146 98 F HA -0.159 4.365 4.527 -0.006 0.000 0.298 98 F C 2.106 177.900 175.800 -0.009 0.000 1.096 98 F CA 1.201 59.198 58.000 -0.005 0.000 1.275 98 F CB 0.164 39.166 39.000 0.003 0.000 1.008 98 F HN -0.127 nan 8.300 nan 0.000 0.480 99 E N 0.621 120.818 120.200 -0.005 0.000 2.160 99 E HA -0.222 4.125 4.350 -0.005 0.000 0.195 99 E C 2.369 178.872 176.600 -0.161 0.000 0.991 99 E CA 1.098 57.444 56.400 -0.091 0.000 0.810 99 E CB -0.861 28.846 29.700 0.013 0.000 0.742 99 E HN 0.493 nan 8.360 nan 0.000 0.466 100 A N 1.123 123.872 122.820 -0.117 0.000 2.076 100 A HA -0.167 4.150 4.320 -0.005 0.000 0.220 100 A C 1.921 179.432 177.584 -0.122 0.000 1.160 100 A CA 1.515 53.498 52.037 -0.091 0.000 0.653 100 A CB -0.446 18.529 19.000 -0.042 0.000 0.801 100 A HN 0.305 nan 8.150 nan 0.000 0.455 101 I N -4.590 115.844 120.570 -0.227 0.000 4.009 101 I HA 0.533 4.700 4.170 -0.005 0.000 0.331 101 I C 1.568 177.508 176.117 -0.294 0.000 1.462 101 I CA -0.024 61.186 61.300 -0.149 0.000 1.117 101 I CB -0.354 37.560 38.000 -0.144 0.000 1.091 101 I HN 0.009 nan 8.210 nan 0.000 0.410 102 A N 1.088 123.640 122.820 -0.447 0.000 2.067 102 A HA -0.064 4.253 4.320 -0.005 0.000 0.219 102 A C 2.266 179.662 177.584 -0.313 0.000 1.158 102 A CA 0.990 52.754 52.037 -0.454 0.000 0.661 102 A CB -0.484 18.320 19.000 -0.327 0.000 0.801 102 A HN 0.323 nan 8.150 nan 0.000 0.452 103 R N -1.038 119.251 120.500 -0.352 0.000 2.193 103 R HA -0.001 4.336 4.340 -0.005 0.000 0.229 103 R C -0.521 175.430 176.300 -0.581 0.000 1.110 103 R CA 0.422 56.261 56.100 -0.434 0.000 0.988 103 R CB -0.616 29.376 30.300 -0.512 0.000 0.871 103 R HN 0.487 nan 8.270 nan 0.000 0.458 104 F N 0.762 120.409 119.950 -0.506 0.000 2.434 104 F HA 0.140 4.663 4.527 -0.006 0.000 0.358 104 F C 1.405 176.769 175.800 -0.727 0.000 1.136 104 F CA -0.155 57.364 58.000 -0.801 0.000 1.157 104 F CB 0.859 39.048 39.000 -1.351 0.000 1.167 104 F HN -0.186 nan 8.300 nan 0.000 0.539 105 K N 3.829 124.032 120.400 -0.329 0.000 2.211 105 K HA -0.133 4.184 4.320 -0.005 0.000 0.203 105 K C 1.656 178.262 176.600 0.010 0.000 1.050 105 K CA 1.164 57.389 56.287 -0.104 0.000 0.945 105 K CB -0.027 32.489 32.500 0.027 0.000 0.732 105 K HN 0.809 nan 8.250 nan 0.000 0.451 106 W N 0.348 121.724 121.300 0.126 0.000 3.180 106 W HA 0.325 4.983 4.660 -0.003 0.000 0.254 106 W C 0.023 176.622 176.519 0.133 0.000 1.318 106 W CA -0.516 56.903 57.345 0.123 0.000 1.608 106 W CB -0.465 29.068 29.460 0.122 0.000 1.124 106 W HN -0.175 nan 8.180 nan 0.000 0.694 107 A N 2.845 125.606 122.820 -0.098 0.000 2.401 107 A HA 0.269 4.586 4.320 -0.005 0.000 0.259 107 A C 1.340 179.061 177.584 0.228 0.000 1.103 107 A CA -0.361 51.680 52.037 0.005 0.000 0.789 107 A CB 0.362 19.203 19.000 -0.265 0.000 1.035 107 A HN 0.458 nan 8.150 nan 0.000 0.491 108 R N 1.399 122.065 120.500 0.278 0.000 2.307 108 R HA 0.578 4.915 4.340 -0.005 0.000 0.200 108 R C 0.278 176.755 176.300 0.295 0.000 0.893 108 R CA 0.772 57.023 56.100 0.252 0.000 1.042 108 R CB 0.238 30.657 30.300 0.198 0.000 1.059 108 R HN 1.008 nan 8.270 nan 0.000 0.530 109 A N 0.491 123.553 122.820 0.403 0.000 2.566 109 A HA 0.703 5.019 4.320 -0.005 0.000 0.290 109 A C -1.807 175.983 177.584 0.344 0.000 1.071 109 A CA -0.503 51.787 52.037 0.422 0.000 0.658 109 A CB 0.987 20.203 19.000 0.361 0.000 1.285 109 A HN 0.267 nan 8.150 nan 0.000 0.427 110 A N 0.154 123.155 122.820 0.301 0.000 2.318 110 A HA 0.666 4.983 4.320 -0.005 0.000 0.324 110 A C -0.815 176.703 177.584 -0.109 0.000 1.170 110 A CA -0.441 51.636 52.037 0.066 0.000 0.810 110 A CB 0.734 19.776 19.000 0.069 0.000 1.198 110 A HN 1.937 nan 8.150 nan 0.000 0.484 111 L N 4.039 125.098 121.223 -0.273 0.000 2.257 111 L HA 0.597 4.934 4.340 -0.005 0.000 0.290 111 L C -0.822 175.884 176.870 -0.273 0.000 1.044 111 L CA 0.016 54.526 54.840 -0.549 0.000 0.810 111 L CB 1.119 42.810 42.059 -0.613 0.000 1.193 111 L HN 0.363 nan 8.230 nan 0.000 0.425 112 V N 7.162 126.940 119.914 -0.226 0.000 2.370 112 V HA 0.438 4.555 4.120 -0.005 0.000 0.283 112 V C 0.209 176.245 176.094 -0.096 0.000 1.023 112 V CA -0.406 61.829 62.300 -0.109 0.000 0.857 112 V CB 1.230 33.020 31.823 -0.054 0.000 0.985 112 V HN 0.618 nan 8.190 nan 0.000 0.443 113 I N 3.866 124.392 120.570 -0.074 0.000 2.339 113 I HA 0.333 4.500 4.170 -0.005 0.000 0.290 113 I C 0.288 176.377 176.117 -0.047 0.000 0.994 113 I CA -0.070 61.195 61.300 -0.058 0.000 1.191 113 I CB 1.761 39.727 38.000 -0.056 0.000 1.343 113 I HN 0.498 nan 8.210 nan 0.000 0.458 114 T N 5.985 120.516 114.554 -0.038 0.000 2.733 114 T HA 0.288 4.635 4.350 -0.005 0.000 0.294 114 T C 0.132 174.805 174.700 -0.045 0.000 0.956 114 T CA -0.405 61.673 62.100 -0.035 0.000 0.987 114 T CB 1.013 69.869 68.868 -0.021 0.000 0.920 114 T HN 0.165 nan 8.240 nan 0.000 0.470 115 V N 5.105 124.979 119.914 -0.066 0.000 2.555 115 V HA 0.101 4.217 4.120 -0.005 0.000 0.286 115 V C 1.468 177.524 176.094 -0.062 0.000 1.044 115 V CA 0.011 62.260 62.300 -0.085 0.000 1.026 115 V CB 1.021 32.755 31.823 -0.148 0.000 0.981 115 V HN 0.874 nan 8.190 nan 0.000 0.480 116 V N 1.500 121.385 119.914 -0.048 0.000 3.379 116 V HA 0.372 4.489 4.120 -0.005 0.000 0.249 116 V C 0.615 176.689 176.094 -0.032 0.000 1.184 116 V CA 0.836 63.117 62.300 -0.033 0.000 1.106 116 V CB 0.401 32.213 31.823 -0.019 0.000 0.826 116 V HN 0.867 nan 8.190 nan 0.000 0.465 117 S N -0.477 115.201 115.700 -0.037 0.000 2.547 117 S HA 0.881 5.348 4.470 -0.005 0.000 0.270 117 S C -0.839 173.743 174.600 -0.030 0.000 1.150 117 S CA -0.022 58.163 58.200 -0.025 0.000 0.850 117 S CB 1.779 64.975 63.200 -0.006 0.000 1.118 117 S HN 1.679 nan 8.310 nan 0.000 0.461 118 A N 1.465 124.281 122.820 -0.006 0.000 2.402 118 A HA 0.763 5.079 4.320 -0.005 0.000 0.291 118 A C -0.889 176.787 177.584 0.153 0.000 1.051 118 A CA -0.583 51.475 52.037 0.035 0.000 0.716 118 A CB 1.133 20.073 19.000 -0.101 0.000 1.223 118 A HN 0.791 nan 8.150 nan 0.000 0.425 119 E N 1.525 121.847 120.200 0.204 0.000 2.199 119 E HA 0.274 4.621 4.350 -0.005 0.000 0.265 119 E C -0.797 175.825 176.600 0.037 0.000 0.882 119 E CA -0.574 55.899 56.400 0.123 0.000 0.759 119 E CB 2.165 31.889 29.700 0.039 0.000 1.148 119 E HN 0.718 nan 8.360 nan 0.000 0.412 120 Q N 2.039 121.743 119.800 -0.160 0.000 2.323 120 Q HA 0.084 4.421 4.340 -0.005 0.000 0.257 120 Q C 0.236 176.030 176.000 -0.343 0.000 1.022 120 Q CA 0.062 55.460 55.803 -0.676 0.000 0.919 120 Q CB 0.480 28.878 28.738 -0.567 0.000 1.220 120 Q HN 0.632 nan 8.270 nan 0.000 0.427 121 T N 1.762 116.128 114.554 -0.314 0.000 3.145 121 T HA 0.311 4.658 4.350 -0.005 0.000 0.255 121 T C 0.009 174.626 174.700 -0.139 0.000 1.039 121 T CA -0.291 61.713 62.100 -0.161 0.000 0.928 121 T CB 0.236 69.041 68.868 -0.105 0.000 1.029 121 T HN 0.375 nan 8.240 nan 0.000 0.554 122 L N 0.000 121.121 121.223 -0.171 0.000 2.949 122 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 122 L CA 0.000 54.771 54.840 -0.114 0.000 0.813 122 L CB 0.000 42.000 42.059 -0.098 0.000 0.961 122 L HN 0.000 nan 8.230 nan 0.000 0.502