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 2fm3_1_A DATA FIRST_RESID 17 DATA SEQUENCE MIERRKIAVI GSGQIGGXNI AYIVGKDNLA DXVVLFDIAE GIPQGKALDI DATA SEQUENCE THSMVMGSTS KVIGTXNDYA DISGSDVVII TASIXXRXKD XDRSELLFGN DATA SEQUENCE ARILDSVAEG VKKYCNAFVI CITNPLDVMV SHFQKVSGLP HNKVCGMAGV DATA SEQUENCE LDSSRFRTFI AQHFGVNASD VSANVIGGHG DGMVPATSSV SVPSSFIKQG DATA SEQUENCE XLITQEQXID EIVCHTRIAW KEVDNLTGTA YFAPAAAAVK MAEAYLKDKK DATA SEQUENCE AVVPCSAFCS NHYGVKGXIY MGVPTIIGKN GVEXDILELD LTPLEQKLLG DATA SEQUENCE ESINEVNTIS KVLDNAP 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 17 M HA 0.000 nan 4.480 nan 0.000 0.227 17 M C 0.000 176.305 176.300 0.009 0.000 1.140 17 M CA 0.000 55.305 55.300 0.008 0.000 0.988 17 M CB 0.000 32.606 32.600 0.010 0.000 1.302 18 I N 4.074 124.649 120.570 0.007 0.000 3.114 18 I HA -0.113 4.057 4.170 -0.000 0.000 0.320 18 I C 0.558 176.683 176.117 0.013 0.000 1.230 18 I CA 1.307 62.612 61.300 0.008 0.000 1.440 18 I CB -0.275 37.729 38.000 0.007 0.000 1.334 18 I HN 0.500 nan 8.210 nan 0.000 0.532 19 E N 6.870 127.079 120.200 0.015 0.000 2.266 19 E HA 0.417 4.767 4.350 -0.000 0.000 0.268 19 E C -0.234 176.380 176.600 0.023 0.000 0.879 19 E CA -0.983 55.430 56.400 0.021 0.000 0.762 19 E CB 1.803 31.519 29.700 0.025 0.000 1.199 19 E HN 0.365 nan 8.360 nan 0.000 0.422 20 R N 1.679 122.194 120.500 0.025 0.000 2.679 20 R HA 0.166 4.506 4.340 -0.000 0.000 0.268 20 R C 0.430 176.751 176.300 0.036 0.000 1.044 20 R CA -0.389 55.728 56.100 0.027 0.000 1.105 20 R CB 0.532 30.849 30.300 0.028 0.000 0.989 20 R HN 0.117 nan 8.270 nan 0.000 0.447 21 R N 2.207 122.730 120.500 0.038 0.000 2.641 21 R HA 0.148 4.487 4.340 -0.000 0.000 0.269 21 R C 0.017 176.350 176.300 0.057 0.000 1.074 21 R CA -0.013 56.118 56.100 0.053 0.000 1.133 21 R CB 0.266 30.599 30.300 0.055 0.000 1.029 21 R HN 0.552 nan 8.270 nan 0.000 0.488 22 K N 1.916 122.358 120.400 0.070 0.000 2.535 22 K HA 0.428 4.748 4.320 -0.000 0.000 0.250 22 K C -1.145 175.498 176.600 0.071 0.000 0.948 22 K CA -0.429 55.896 56.287 0.064 0.000 0.796 22 K CB 1.215 33.751 32.500 0.059 0.000 1.216 22 K HN 0.493 nan 8.250 nan 0.000 0.432 23 I N 3.135 123.742 120.570 0.061 0.000 2.433 23 I HA 0.424 4.594 4.170 -0.000 0.000 0.292 23 I C -0.419 175.724 176.117 0.043 0.000 1.001 23 I CA -0.982 60.352 61.300 0.057 0.000 1.119 23 I CB 2.040 40.075 38.000 0.058 0.000 1.289 23 I HN 0.720 nan 8.210 nan 0.000 0.438 24 A N 6.486 129.325 122.820 0.032 0.000 2.276 24 A HA 0.684 5.004 4.320 -0.000 0.000 0.316 24 A C -0.571 177.023 177.584 0.016 0.000 1.229 24 A CA -0.448 51.606 52.037 0.030 0.000 0.851 24 A CB 0.882 19.898 19.000 0.027 0.000 1.165 24 A HN 0.459 nan 8.150 nan 0.000 0.513 25 V N 5.044 124.979 119.914 0.034 0.000 2.311 25 V HA 0.204 4.324 4.120 -0.000 0.000 0.275 25 V C -0.388 175.746 176.094 0.067 0.000 1.022 25 V CA -0.454 61.864 62.300 0.028 0.000 0.830 25 V CB 0.831 32.672 31.823 0.029 0.000 1.012 25 V HN 0.677 nan 8.190 nan 0.000 0.452 26 I N 4.555 125.153 120.570 0.046 0.000 2.294 26 I HA 0.629 4.799 4.170 -0.000 0.000 0.295 26 I C 0.881 177.064 176.117 0.111 0.000 1.098 26 I CA 0.089 61.455 61.300 0.109 0.000 1.277 26 I CB -0.060 37.957 38.000 0.030 0.000 1.434 26 I HN 0.841 nan 8.210 nan 0.000 0.498 27 G N 4.014 112.901 108.800 0.146 0.000 3.393 27 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.676 27 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.676 27 G C -0.232 174.677 174.900 0.016 0.000 1.224 27 G CA -0.875 44.264 45.100 0.066 0.000 1.109 27 G HN 0.468 nan 8.290 nan 0.000 0.519 28 S N 1.402 117.089 115.700 -0.021 0.000 2.484 28 S HA 0.552 5.022 4.470 -0.000 0.000 0.242 28 S C 1.393 175.951 174.600 -0.069 0.000 1.158 28 S CA 0.226 58.399 58.200 -0.045 0.000 1.162 28 S CB 0.700 63.862 63.200 -0.063 0.000 0.850 28 S HN 1.296 nan 8.310 nan 0.000 0.477 29 G N 1.123 109.882 108.800 -0.069 0.000 2.624 29 G HA2 0.123 4.083 3.960 -0.000 0.000 0.217 29 G HA3 0.123 4.083 3.960 -0.000 0.000 0.217 29 G C 0.867 175.682 174.900 -0.141 0.000 1.506 29 G CA -0.089 44.948 45.100 -0.104 0.000 1.072 29 G HN 0.243 nan 8.290 nan 0.000 0.568 30 Q N -0.856 118.812 119.800 -0.220 0.000 2.061 30 Q HA -0.101 4.239 4.340 -0.000 0.000 0.204 30 Q C 2.703 178.616 176.000 -0.145 0.000 0.984 30 Q CA 1.368 56.950 55.803 -0.370 0.000 0.846 30 Q CB -0.341 27.952 28.738 -0.742 0.000 0.902 30 Q HN 0.575 nan 8.270 nan 0.000 0.421 31 I N 0.024 120.564 120.570 -0.051 0.000 2.277 31 I HA -0.122 4.048 4.170 -0.000 0.000 0.243 31 I C 2.425 178.552 176.117 0.016 0.000 1.094 31 I CA 0.991 62.309 61.300 0.031 0.000 1.393 31 I CB -0.680 37.340 38.000 0.033 0.000 1.078 31 I HN 0.209 nan 8.210 nan 0.000 0.417 32 G N 0.726 109.520 108.800 -0.009 0.000 2.469 32 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.219 32 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.219 32 G C 1.100 176.003 174.900 0.006 0.000 1.150 32 G CA 0.813 45.912 45.100 -0.001 0.000 0.763 32 G HN 0.488 nan 8.290 nan 0.000 0.561 36 I N 1.985 122.618 120.570 0.106 0.000 2.179 36 I HA -0.181 3.988 4.170 -0.000 0.000 0.242 36 I C 2.440 178.618 176.117 0.103 0.000 1.088 36 I CA 1.691 63.045 61.300 0.090 0.000 1.357 36 I CB -0.151 37.880 38.000 0.053 0.000 1.051 36 I HN 0.130 nan 8.210 nan 0.000 0.409 37 A N 0.111 122.990 122.820 0.098 0.000 1.908 37 A HA -0.300 4.020 4.320 -0.000 0.000 0.218 37 A C 2.296 179.979 177.584 0.164 0.000 1.181 37 A CA 1.725 53.822 52.037 0.099 0.000 0.627 37 A CB -1.053 17.985 19.000 0.064 0.000 0.818 37 A HN 0.523 nan 8.150 nan 0.000 0.445 38 Y N 0.673 120.990 120.300 0.028 0.000 2.145 38 Y HA -0.198 4.352 4.550 -0.000 0.000 0.286 38 Y C 2.051 177.977 175.900 0.043 0.000 1.145 38 Y CA 1.450 59.572 58.100 0.037 0.000 1.148 38 Y CB -0.225 38.266 38.460 0.053 0.000 0.981 38 Y HN 0.244 nan 8.280 nan 0.000 0.507 39 I N -0.901 119.729 120.570 0.100 0.000 2.252 39 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 39 I C 2.535 178.648 176.117 -0.005 0.000 1.102 39 I CA 1.048 62.334 61.300 -0.024 0.000 1.385 39 I CB -1.633 36.386 38.000 0.033 0.000 1.064 39 I HN 0.113 nan 8.210 nan 0.000 0.414 40 V N 1.368 121.306 119.914 0.039 0.000 2.332 40 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 40 V C 2.652 178.762 176.094 0.027 0.000 1.055 40 V CA 2.134 64.456 62.300 0.036 0.000 1.038 40 V CB -1.388 30.466 31.823 0.051 0.000 0.651 40 V HN 0.516 nan 8.190 nan 0.000 0.450 41 G N -0.706 108.117 108.800 0.039 0.000 2.402 41 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.216 41 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.216 41 G C 1.627 176.528 174.900 0.003 0.000 1.162 41 G CA 0.933 46.054 45.100 0.034 0.000 0.777 41 G HN 0.494 nan 8.290 nan 0.000 0.539 42 K N 0.440 120.814 120.400 -0.045 0.000 2.063 42 K HA -0.131 4.189 4.320 -0.000 0.000 0.208 42 K C 1.411 177.981 176.600 -0.050 0.000 1.048 42 K CA 1.635 57.870 56.287 -0.087 0.000 0.928 42 K CB -0.128 32.251 32.500 -0.201 0.000 0.713 42 K HN 0.112 nan 8.250 nan 0.000 0.442 43 D N 0.659 121.038 120.400 -0.036 0.000 2.363 43 D HA -0.088 4.552 4.640 -0.000 0.000 0.226 43 D C 0.130 176.428 176.300 -0.003 0.000 1.020 43 D CA 0.414 54.403 54.000 -0.018 0.000 0.892 43 D CB -0.419 40.376 40.800 -0.009 0.000 0.900 43 D HN 0.314 nan 8.370 nan 0.000 0.531 44 N N 0.067 118.768 118.700 0.002 0.000 2.721 44 N HA -0.224 4.516 4.740 -0.000 0.000 0.249 44 N C 0.722 176.241 175.510 0.016 0.000 1.072 44 N CA 0.091 53.147 53.050 0.011 0.000 0.710 44 N CB -1.167 37.325 38.487 0.008 0.000 0.993 44 N HN 0.196 nan 8.380 nan 0.000 0.547 45 L N -1.288 119.947 121.223 0.020 0.000 2.179 45 L HA 0.448 4.788 4.340 -0.000 0.000 0.208 45 L C 0.906 177.798 176.870 0.036 0.000 1.096 45 L CA 2.009 56.865 54.840 0.028 0.000 0.779 45 L CB -0.234 41.846 42.059 0.035 0.000 0.922 45 L HN 0.432 nan 8.230 nan 0.000 0.443 46 A N -2.298 120.545 122.820 0.038 0.000 2.511 46 A HA 0.522 4.842 4.320 -0.000 0.000 0.293 46 A C -1.358 176.250 177.584 0.040 0.000 1.098 46 A CA -0.747 51.316 52.037 0.043 0.000 0.643 46 A CB 0.057 19.091 19.000 0.057 0.000 1.302 46 A HN 0.020 nan 8.150 nan 0.000 0.446 50 V N 4.790 124.726 119.914 0.037 0.000 2.349 50 V HA 0.479 4.599 4.120 -0.000 0.000 0.284 50 V C -0.294 175.829 176.094 0.049 0.000 1.014 50 V CA -0.363 61.960 62.300 0.038 0.000 0.826 50 V CB 1.556 33.407 31.823 0.046 0.000 1.009 50 V HN 0.661 nan 8.190 nan 0.000 0.431 51 L N 5.760 127.001 121.223 0.029 0.000 2.261 51 L HA 0.471 4.810 4.340 -0.000 0.000 0.289 51 L C -0.534 176.352 176.870 0.026 0.000 1.059 51 L CA -0.119 54.737 54.840 0.026 0.000 0.816 51 L CB 0.717 42.769 42.059 -0.013 0.000 1.191 51 L HN 0.580 nan 8.230 nan 0.000 0.431 52 F N 4.325 124.215 119.950 -0.099 0.000 2.436 52 F HA 0.514 5.040 4.527 -0.000 0.000 0.340 52 F C -0.227 175.486 175.800 -0.145 0.000 1.113 52 F CA -0.134 57.773 58.000 -0.156 0.000 1.022 52 F CB 1.001 39.871 39.000 -0.217 0.000 1.128 52 F HN 0.396 nan 8.300 nan 0.000 0.466 53 D N 5.018 124.916 120.400 -0.836 0.000 2.623 53 D HA 0.196 4.836 4.640 -0.000 0.000 0.241 53 D C 0.407 176.272 176.300 -0.724 0.000 1.241 53 D CA -0.342 53.344 54.000 -0.523 0.000 0.788 53 D CB 1.945 42.595 40.800 -0.250 0.000 1.413 53 D HN 0.659 nan 8.370 nan 0.000 0.429 54 I N -0.926 119.422 120.570 -0.370 0.000 3.226 54 I HA 0.366 4.536 4.170 -0.000 0.000 0.277 54 I C 0.844 176.847 176.117 -0.190 0.000 1.243 54 I CA -0.070 61.070 61.300 -0.267 0.000 1.459 54 I CB 0.145 38.096 38.000 -0.081 0.000 1.093 54 I HN 0.156 nan 8.210 nan 0.000 0.453 55 A N 2.526 125.246 122.820 -0.166 0.000 2.409 55 A HA 0.170 4.490 4.320 -0.000 0.000 0.262 55 A C 0.358 177.858 177.584 -0.139 0.000 1.113 55 A CA -0.208 51.755 52.037 -0.123 0.000 0.790 55 A CB 0.173 19.115 19.000 -0.097 0.000 1.046 55 A HN 0.350 nan 8.150 nan 0.000 0.496 56 E N 1.297 121.431 120.200 -0.110 0.000 2.414 56 E HA 0.269 4.619 4.350 -0.000 0.000 0.263 56 E C 1.475 178.018 176.600 -0.095 0.000 1.000 56 E CA 1.531 57.869 56.400 -0.103 0.000 0.914 56 E CB 0.620 30.274 29.700 -0.076 0.000 0.948 56 E HN 1.327 nan 8.360 nan 0.000 0.444 57 G N 5.339 114.079 108.800 -0.099 0.000 2.480 57 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.246 57 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.246 57 G C 1.197 176.042 174.900 -0.091 0.000 1.073 57 G CA 0.423 45.472 45.100 -0.085 0.000 0.643 57 G HN 0.531 nan 8.290 nan 0.000 0.525 58 I N 2.907 123.417 120.570 -0.100 0.000 2.069 58 I HA -0.134 4.036 4.170 -0.000 0.000 0.237 58 I C 0.911 176.966 176.117 -0.105 0.000 1.053 58 I CA 2.439 63.680 61.300 -0.099 0.000 1.311 58 I CB -2.558 35.381 38.000 -0.102 0.000 1.030 58 I HN 0.285 nan 8.210 nan 0.000 0.398 59 P HA -0.180 nan 4.420 nan 0.000 0.215 59 P C 1.585 178.824 177.300 -0.101 0.000 1.153 59 P CA 1.683 64.714 63.100 -0.115 0.000 0.853 59 P CB -0.075 31.534 31.700 -0.152 0.000 0.788 60 Q N 0.034 119.772 119.800 -0.104 0.000 2.084 60 Q HA -0.055 4.285 4.340 -0.000 0.000 0.202 60 Q C 2.620 178.569 176.000 -0.084 0.000 0.978 60 Q CA 2.092 57.842 55.803 -0.088 0.000 0.844 60 Q CB -1.558 27.131 28.738 -0.082 0.000 0.898 60 Q HN 0.316 nan 8.270 nan 0.000 0.426 61 G N 0.695 109.446 108.800 -0.083 0.000 2.402 61 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.216 61 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.216 61 G C 1.231 176.072 174.900 -0.098 0.000 1.162 61 G CA 0.612 45.664 45.100 -0.080 0.000 0.777 61 G HN 0.216 nan 8.290 nan 0.000 0.539 62 K N 0.532 120.873 120.400 -0.098 0.000 2.057 62 K HA 0.079 4.399 4.320 -0.000 0.000 0.206 62 K C 2.942 179.479 176.600 -0.106 0.000 1.050 62 K CA 0.930 57.154 56.287 -0.105 0.000 0.935 62 K CB -0.203 32.240 32.500 -0.095 0.000 0.715 62 K HN 0.252 nan 8.250 nan 0.000 0.439 63 A N 1.404 124.169 122.820 -0.092 0.000 1.933 63 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 63 A C 2.108 179.614 177.584 -0.130 0.000 1.175 63 A CA 1.237 53.224 52.037 -0.082 0.000 0.628 63 A CB -0.537 18.426 19.000 -0.063 0.000 0.814 63 A HN 0.144 nan 8.150 nan 0.000 0.444 64 L N -0.817 120.302 121.223 -0.172 0.000 2.072 64 L HA -0.138 4.202 4.340 -0.000 0.000 0.205 64 L C 2.436 178.952 176.870 -0.591 0.000 1.079 64 L CA 1.460 56.118 54.840 -0.304 0.000 0.752 64 L CB -0.480 41.453 42.059 -0.209 0.000 0.906 64 L HN 0.371 nan 8.230 nan 0.000 0.436 65 D N 0.751 120.933 120.400 -0.363 0.000 2.092 65 D HA -0.198 4.442 4.640 -0.000 0.000 0.193 65 D C 2.166 178.346 176.300 -0.200 0.000 0.994 65 D CA 1.561 55.392 54.000 -0.282 0.000 0.828 65 D CB -0.035 40.684 40.800 -0.135 0.000 0.963 65 D HN 0.243 nan 8.370 nan 0.000 0.450 66 I N 0.098 120.589 120.570 -0.131 0.000 2.286 66 I HA -0.250 3.920 4.170 -0.000 0.000 0.248 66 I C 2.369 178.494 176.117 0.013 0.000 1.115 66 I CA 1.126 62.426 61.300 0.001 0.000 1.392 66 I CB -0.394 37.630 38.000 0.038 0.000 1.065 66 I HN 0.039 nan 8.210 nan 0.000 0.418 67 T N -0.472 114.033 114.554 -0.081 0.000 2.665 67 T HA -0.269 4.081 4.350 -0.000 0.000 0.268 67 T C 1.676 176.410 174.700 0.057 0.000 1.035 67 T CA 1.840 63.919 62.100 -0.033 0.000 1.151 67 T CB -0.586 68.237 68.868 -0.075 0.000 0.862 67 T HN 0.523 nan 8.240 nan 0.000 0.438 68 H N 0.711 119.804 119.070 0.039 0.000 2.456 68 H HA -0.036 4.520 4.556 -0.000 0.000 0.296 68 H C 2.584 177.944 175.328 0.054 0.000 1.079 68 H CA 1.139 57.210 56.048 0.038 0.000 1.322 68 H CB -0.008 29.772 29.762 0.029 0.000 1.388 68 H HN 0.416 nan 8.280 nan 0.000 0.538 69 S N 0.129 115.941 115.700 0.187 0.000 2.527 69 S HA -0.058 4.411 4.470 -0.000 0.000 0.222 69 S C 1.962 176.633 174.600 0.119 0.000 0.985 69 S CA 0.194 58.493 58.200 0.167 0.000 0.921 69 S CB 0.037 63.383 63.200 0.244 0.000 0.772 69 S HN 0.180 nan 8.310 nan 0.000 0.529 70 M N 1.669 121.331 119.600 0.104 0.000 2.065 70 M HA -0.020 4.459 4.480 -0.000 0.000 0.259 70 M C 2.369 178.702 176.300 0.056 0.000 1.069 70 M CA 1.267 56.610 55.300 0.071 0.000 1.110 70 M CB -1.675 30.962 32.600 0.062 0.000 1.328 70 M HN 0.409 nan 8.290 nan 0.000 0.405 71 V N 0.799 120.750 119.914 0.061 0.000 2.469 71 V HA -0.206 3.914 4.120 -0.000 0.000 0.251 71 V C 1.897 178.015 176.094 0.039 0.000 1.064 71 V CA 1.269 63.596 62.300 0.045 0.000 1.066 71 V CB -0.357 31.492 31.823 0.043 0.000 0.667 71 V HN 0.474 nan 8.190 nan 0.000 0.461 72 M N 0.423 120.053 119.600 0.050 0.000 2.804 72 M HA 0.151 4.631 4.480 -0.000 0.000 0.208 72 M C 1.052 177.368 176.300 0.027 0.000 1.109 72 M CA 0.974 56.298 55.300 0.041 0.000 1.029 72 M CB -0.327 32.308 32.600 0.058 0.000 1.806 72 M HN 0.446 nan 8.290 nan 0.000 0.491 73 G N -1.146 107.662 108.800 0.013 0.000 5.070 73 G HA2 0.107 4.067 3.960 -0.000 0.000 0.249 73 G HA3 0.107 4.067 3.960 -0.000 0.000 0.249 73 G C -0.415 174.492 174.900 0.011 0.000 0.931 73 G CA -0.344 44.763 45.100 0.012 0.000 0.753 73 G HN 0.301 nan 8.290 nan 0.000 0.320 74 S N 0.082 115.791 115.700 0.015 0.000 2.565 74 S HA 0.570 5.040 4.470 -0.000 0.000 0.290 74 S C 1.347 175.960 174.600 0.022 0.000 1.150 74 S CA 0.469 58.678 58.200 0.015 0.000 1.058 74 S CB 1.389 64.598 63.200 0.014 0.000 1.032 74 S HN 0.466 nan 8.310 nan 0.000 0.510 75 T N 0.366 114.932 114.554 0.020 0.000 3.134 75 T HA 0.301 4.651 4.350 -0.000 0.000 0.260 75 T C 0.394 175.108 174.700 0.025 0.000 1.027 75 T CA -0.390 61.723 62.100 0.023 0.000 0.913 75 T CB -0.103 68.776 68.868 0.019 0.000 1.046 75 T HN 0.346 nan 8.240 nan 0.000 0.553 76 S N 2.210 117.925 115.700 0.026 0.000 2.560 76 S HA 0.212 4.682 4.470 -0.000 0.000 0.284 76 S C 0.213 174.831 174.600 0.030 0.000 1.327 76 S CA -0.133 58.084 58.200 0.028 0.000 1.055 76 S CB 0.419 63.638 63.200 0.031 0.000 0.868 76 S HN 0.440 nan 8.310 nan 0.000 0.506 77 K N 1.958 122.375 120.400 0.028 0.000 2.183 77 K HA 0.522 4.842 4.320 -0.000 0.000 0.274 77 K C -1.229 175.385 176.600 0.024 0.000 1.009 77 K CA -0.530 55.772 56.287 0.024 0.000 0.888 77 K CB 1.418 33.931 32.500 0.022 0.000 1.078 77 K HN 0.279 nan 8.250 nan 0.000 0.459 78 V N 5.316 125.240 119.914 0.017 0.000 2.409 78 V HA 0.364 4.484 4.120 -0.000 0.000 0.290 78 V C -0.589 175.502 176.094 -0.005 0.000 1.017 78 V CA -0.932 61.375 62.300 0.013 0.000 0.841 78 V CB 0.918 32.752 31.823 0.017 0.000 1.003 78 V HN 0.643 nan 8.190 nan 0.000 0.426 79 I N 1.945 122.512 120.570 -0.004 0.000 2.846 79 I HA 1.032 5.202 4.170 -0.000 0.000 0.307 79 I C 0.347 176.448 176.117 -0.027 0.000 1.053 79 I CA -0.667 60.622 61.300 -0.018 0.000 1.050 79 I CB 2.074 40.066 38.000 -0.012 0.000 1.239 79 I HN 0.529 nan 8.210 nan 0.000 0.439 80 G N 1.162 109.933 108.800 -0.048 0.000 2.388 80 G HA2 0.659 4.619 3.960 -0.000 0.000 0.330 80 G HA3 0.659 4.619 3.960 -0.000 0.000 0.330 80 G C -0.868 173.978 174.900 -0.091 0.000 1.142 80 G CA -0.357 44.699 45.100 -0.073 0.000 0.908 80 G HN 0.920 nan 8.290 nan 0.000 0.473 84 D N 0.199 120.564 120.400 -0.058 0.000 2.481 84 D HA 0.297 4.937 4.640 -0.000 0.000 0.246 84 D C 0.305 176.672 176.300 0.112 0.000 1.109 84 D CA -0.546 53.500 54.000 0.076 0.000 0.845 84 D CB 0.818 41.610 40.800 -0.012 0.000 1.160 84 D HN 0.059 nan 8.370 nan 0.000 0.534 85 Y N 2.359 122.712 120.300 0.088 0.000 2.384 85 Y HA -0.162 4.388 4.550 -0.000 0.000 0.289 85 Y C 2.345 177.801 175.900 -0.739 0.000 1.152 85 Y CA 1.141 59.065 58.100 -0.293 0.000 1.258 85 Y CB 0.154 38.465 38.460 -0.248 0.000 0.979 85 Y HN 0.619 nan 8.280 nan 0.000 0.549 86 A N -0.008 122.403 122.820 -0.683 0.000 1.978 86 A HA -0.206 4.114 4.320 -0.000 0.000 0.220 86 A C 1.711 179.091 177.584 -0.340 0.000 1.170 86 A CA 1.924 53.438 52.037 -0.871 0.000 0.636 86 A CB -0.488 18.309 19.000 -0.338 0.000 0.810 86 A HN 0.335 nan 8.150 nan 0.000 0.448 87 D N -0.107 120.193 120.400 -0.168 0.000 2.378 87 D HA -0.074 4.566 4.640 -0.000 0.000 0.222 87 D C 1.527 177.816 176.300 -0.018 0.000 0.980 87 D CA 1.145 55.113 54.000 -0.054 0.000 0.907 87 D CB -0.221 40.571 40.800 -0.013 0.000 0.899 87 D HN 0.804 nan 8.370 nan 0.000 0.527 88 I N -1.508 119.044 120.570 -0.030 0.000 3.875 88 I HA 0.105 4.275 4.170 -0.000 0.000 0.329 88 I C 0.433 176.595 176.117 0.076 0.000 1.295 88 I CA -0.432 60.888 61.300 0.034 0.000 1.129 88 I CB 0.016 38.049 38.000 0.054 0.000 1.008 88 I HN -0.254 nan 8.210 nan 0.000 0.413 89 S N 0.965 116.717 115.700 0.087 0.000 2.568 89 S HA 0.407 4.877 4.470 -0.000 0.000 0.282 89 S C 1.334 175.996 174.600 0.103 0.000 1.338 89 S CA 0.230 58.524 58.200 0.157 0.000 1.045 89 S CB 0.886 64.209 63.200 0.206 0.000 0.873 89 S HN 0.992 nan 8.310 nan 0.000 0.516 90 G N 1.621 110.481 108.800 0.100 0.000 2.184 90 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.264 90 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.264 90 G C 0.218 175.165 174.900 0.078 0.000 0.975 90 G CA 0.192 45.340 45.100 0.080 0.000 0.642 90 G HN 1.066 nan 8.290 nan 0.000 0.536 91 S N 0.872 116.620 115.700 0.079 0.000 2.537 91 S HA 0.268 4.738 4.470 -0.000 0.000 0.286 91 S C 1.198 175.852 174.600 0.089 0.000 1.299 91 S CA 0.099 58.344 58.200 0.075 0.000 1.067 91 S CB 0.853 64.089 63.200 0.061 0.000 0.864 91 S HN 0.337 nan 8.310 nan 0.000 0.494 92 D N 1.536 122.002 120.400 0.111 0.000 2.162 92 D HA 0.019 4.659 4.640 -0.000 0.000 0.203 92 D C 0.235 176.627 176.300 0.154 0.000 0.967 92 D CA 1.071 55.175 54.000 0.172 0.000 0.840 92 D CB 0.311 41.239 40.800 0.213 0.000 0.972 92 D HN 0.246 nan 8.370 nan 0.000 0.482 93 V N 1.189 121.164 119.914 0.103 0.000 2.709 93 V HA 0.319 4.439 4.120 -0.000 0.000 0.308 93 V C -0.246 175.843 176.094 -0.009 0.000 1.062 93 V CA -0.793 61.531 62.300 0.040 0.000 0.901 93 V CB 2.948 34.833 31.823 0.104 0.000 1.003 93 V HN -0.256 nan 8.190 nan 0.000 0.425 94 V N 5.524 125.384 119.914 -0.089 0.000 2.444 94 V HA 0.535 4.655 4.120 -0.000 0.000 0.294 94 V C -0.399 175.588 176.094 -0.177 0.000 1.022 94 V CA -0.365 61.871 62.300 -0.106 0.000 0.850 94 V CB 1.794 33.544 31.823 -0.122 0.000 0.992 94 V HN 0.676 nan 8.190 nan 0.000 0.426 95 I N 5.933 126.427 120.570 -0.128 0.000 2.362 95 I HA 0.472 4.642 4.170 -0.000 0.000 0.289 95 I C -0.437 175.595 176.117 -0.142 0.000 0.994 95 I CA -0.421 60.791 61.300 -0.147 0.000 1.158 95 I CB 1.696 39.648 38.000 -0.079 0.000 1.315 95 I HN 0.429 nan 8.210 nan 0.000 0.451 96 I N 5.825 126.273 120.570 -0.204 0.000 2.297 96 I HA 0.136 4.306 4.170 -0.000 0.000 0.291 96 I C 1.171 177.225 176.117 -0.106 0.000 1.033 96 I CA 0.013 61.213 61.300 -0.166 0.000 1.253 96 I CB 1.218 39.056 38.000 -0.269 0.000 1.396 96 I HN 0.668 nan 8.210 nan 0.000 0.476 97 T N 1.836 116.360 114.554 -0.050 0.000 3.040 97 T HA 0.311 4.661 4.350 -0.000 0.000 0.266 97 T C 0.807 175.501 174.700 -0.010 0.000 1.005 97 T CA -0.177 61.903 62.100 -0.032 0.000 0.906 97 T CB 0.282 69.138 68.868 -0.021 0.000 1.082 97 T HN 0.535 nan 8.240 nan 0.000 0.531 98 A N 1.336 124.163 122.820 0.013 0.000 2.567 98 A HA 0.549 4.869 4.320 -0.000 0.000 0.240 98 A C 0.441 178.041 177.584 0.027 0.000 1.053 98 A CA 0.089 52.150 52.037 0.040 0.000 0.755 98 A CB -0.229 18.822 19.000 0.085 0.000 0.978 98 A HN 0.667 nan 8.150 nan 0.000 0.507 99 S N 1.302 117.016 115.700 0.023 0.000 2.552 99 S HA 0.530 5.000 4.470 -0.000 0.000 0.272 99 S C -0.045 174.566 174.600 0.017 0.000 1.150 99 S CA -0.350 57.859 58.200 0.017 0.000 0.849 99 S CB 0.516 63.718 63.200 0.002 0.000 1.113 99 S HN 1.351 nan 8.310 nan 0.000 0.458 109 R N 0.677 120.956 120.500 -0.368 0.000 2.261 109 R HA -0.069 4.271 4.340 -0.000 0.000 0.236 109 R C 1.797 177.972 176.300 -0.207 0.000 1.141 109 R CA 1.112 56.983 56.100 -0.382 0.000 1.001 109 R CB -0.003 29.998 30.300 -0.499 0.000 0.866 109 R HN 0.155 nan 8.270 nan 0.000 0.468 110 S N 0.754 116.354 115.700 -0.167 0.000 2.481 110 S HA -0.081 4.389 4.470 -0.000 0.000 0.231 110 S C 1.280 175.784 174.600 -0.159 0.000 0.996 110 S CA 0.753 58.856 58.200 -0.161 0.000 0.942 110 S CB 0.025 63.140 63.200 -0.143 0.000 0.768 110 S HN 0.389 nan 8.310 nan 0.000 0.520 111 E N 0.964 121.106 120.200 -0.096 0.000 2.219 111 E HA -0.137 4.213 4.350 -0.000 0.000 0.198 111 E C 1.102 177.660 176.600 -0.070 0.000 0.998 111 E CA 0.896 57.261 56.400 -0.059 0.000 0.818 111 E CB -0.257 29.445 29.700 0.003 0.000 0.741 111 E HN 0.495 nan 8.360 nan 0.000 0.477 112 L N 0.615 121.786 121.223 -0.087 0.000 2.592 112 L HA 0.035 4.375 4.340 -0.000 0.000 0.227 112 L C 1.921 178.721 176.870 -0.116 0.000 1.127 112 L CA -0.355 54.446 54.840 -0.066 0.000 0.884 112 L CB -0.128 41.901 42.059 -0.049 0.000 1.065 112 L HN 0.112 nan 8.230 nan 0.000 0.457 113 L N 0.522 121.606 121.223 -0.233 0.000 1.991 113 L HA -0.272 4.068 4.340 -0.000 0.000 0.221 113 L C 2.287 178.978 176.870 -0.298 0.000 1.079 113 L CA 2.323 56.951 54.840 -0.353 0.000 0.778 113 L CB -0.565 41.120 42.059 -0.622 0.000 0.893 113 L HN 0.110 nan 8.230 nan 0.000 0.437 114 F N -0.667 119.253 119.950 -0.050 0.000 2.146 114 F HA -0.030 4.497 4.527 -0.000 0.000 0.298 114 F C 2.423 178.198 175.800 -0.042 0.000 1.096 114 F CA 0.894 58.862 58.000 -0.054 0.000 1.275 114 F CB -1.164 37.815 39.000 -0.035 0.000 1.008 114 F HN 0.243 nan 8.300 nan 0.000 0.480 115 G N -0.061 108.826 108.800 0.146 0.000 2.408 115 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.217 115 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.217 115 G C 1.445 176.377 174.900 0.054 0.000 1.150 115 G CA 0.749 45.902 45.100 0.089 0.000 0.776 115 G HN 0.209 nan 8.290 nan 0.000 0.542 116 N N 1.103 119.815 118.700 0.019 0.000 2.331 116 N HA 0.017 4.757 4.740 -0.000 0.000 0.180 116 N C 2.365 177.895 175.510 0.033 0.000 1.019 116 N CA 0.956 54.018 53.050 0.020 0.000 0.881 116 N CB -0.274 38.209 38.487 -0.007 0.000 0.972 116 N HN 0.305 nan 8.380 nan 0.000 0.435 117 A N 1.030 123.837 122.820 -0.021 0.000 1.930 117 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 117 A C 2.239 179.873 177.584 0.083 0.000 1.175 117 A CA 1.058 53.042 52.037 -0.090 0.000 0.627 117 A CB -0.152 18.624 19.000 -0.373 0.000 0.815 117 A HN 0.007 nan 8.150 nan 0.000 0.443 118 R N 0.029 120.573 120.500 0.074 0.000 2.066 118 R HA 0.037 4.377 4.340 -0.000 0.000 0.232 118 R C 1.903 178.272 176.300 0.114 0.000 1.131 118 R CA 1.288 57.448 56.100 0.100 0.000 0.955 118 R CB -1.020 29.326 30.300 0.077 0.000 0.851 118 R HN 0.646 nan 8.270 nan 0.000 0.432 119 I N 0.313 120.947 120.570 0.106 0.000 2.194 119 I HA -0.306 3.864 4.170 -0.000 0.000 0.246 119 I C 1.734 177.938 176.117 0.144 0.000 1.093 119 I CA 1.052 62.423 61.300 0.119 0.000 1.355 119 I CB -0.294 37.769 38.000 0.104 0.000 1.046 119 I HN 0.062 nan 8.210 nan 0.000 0.413 120 L N 0.294 121.621 121.223 0.175 0.000 2.191 120 L HA -0.223 4.117 4.340 -0.000 0.000 0.212 120 L C 1.989 178.942 176.870 0.139 0.000 1.103 120 L CA 1.719 56.694 54.840 0.225 0.000 0.769 120 L CB -0.892 41.361 42.059 0.324 0.000 0.908 120 L HN 0.217 nan 8.230 nan 0.000 0.438 121 D N -1.430 119.046 120.400 0.126 0.000 2.092 121 D HA -0.200 4.440 4.640 -0.000 0.000 0.193 121 D C 2.378 178.667 176.300 -0.017 0.000 0.994 121 D CA 1.624 55.635 54.000 0.018 0.000 0.828 121 D CB -0.224 40.624 40.800 0.080 0.000 0.963 121 D HN 0.248 nan 8.370 nan 0.000 0.450 122 S N -0.100 115.626 115.700 0.043 0.000 2.348 122 S HA -0.134 4.336 4.470 -0.000 0.000 0.221 122 S C 2.202 176.782 174.600 -0.034 0.000 1.033 122 S CA 1.240 59.461 58.200 0.035 0.000 1.010 122 S CB -0.358 62.915 63.200 0.122 0.000 0.891 122 S HN 0.056 nan 8.310 nan 0.000 0.442 123 V N 2.357 122.306 119.914 0.059 0.000 2.392 123 V HA -0.179 3.941 4.120 -0.000 0.000 0.249 123 V C 2.842 178.918 176.094 -0.030 0.000 1.059 123 V CA 1.784 64.107 62.300 0.038 0.000 1.051 123 V CB -1.462 30.474 31.823 0.189 0.000 0.658 123 V HN 0.626 nan 8.190 nan 0.000 0.455 124 A N -0.456 122.339 122.820 -0.042 0.000 1.902 124 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 124 A C 2.220 179.627 177.584 -0.294 0.000 1.181 124 A CA 1.609 53.450 52.037 -0.325 0.000 0.623 124 A CB -0.390 18.235 19.000 -0.625 0.000 0.818 124 A HN 0.499 nan 8.150 nan 0.000 0.443 125 E N -0.258 119.784 120.200 -0.263 0.000 2.077 125 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 125 E C 2.201 178.607 176.600 -0.323 0.000 0.989 125 E CA 1.194 57.443 56.400 -0.251 0.000 0.800 125 E CB -0.930 28.659 29.700 -0.184 0.000 0.746 125 E HN 0.556 nan 8.360 nan 0.000 0.452 126 G N 0.904 109.353 108.800 -0.586 0.000 2.418 126 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.217 126 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.217 126 G C 1.859 176.580 174.900 -0.299 0.000 1.158 126 G CA 1.012 45.626 45.100 -0.810 0.000 0.771 126 G HN 0.198 nan 8.290 nan 0.000 0.545 127 V N 0.856 120.630 119.914 -0.233 0.000 2.295 127 V HA -0.147 3.973 4.120 -0.000 0.000 0.246 127 V C 2.662 178.724 176.094 -0.053 0.000 1.049 127 V CA 2.222 64.499 62.300 -0.038 0.000 1.024 127 V CB -0.434 31.453 31.823 0.106 0.000 0.648 127 V HN 0.423 nan 8.190 nan 0.000 0.447 128 K N 0.131 120.457 120.400 -0.123 0.000 2.152 128 K HA -0.257 4.063 4.320 -0.000 0.000 0.206 128 K C 2.259 178.763 176.600 -0.160 0.000 1.048 128 K CA 1.855 58.056 56.287 -0.143 0.000 0.933 128 K CB -0.088 32.298 32.500 -0.191 0.000 0.721 128 K HN 0.409 nan 8.250 nan 0.000 0.447 129 K N -0.900 119.370 120.400 -0.217 0.000 2.128 129 K HA -0.072 4.248 4.320 -0.000 0.000 0.202 129 K C 1.354 177.671 176.600 -0.473 0.000 1.050 129 K CA 0.906 56.969 56.287 -0.373 0.000 0.966 129 K CB 0.129 32.325 32.500 -0.506 0.000 0.759 129 K HN 0.134 nan 8.250 nan 0.000 0.454 130 Y N -0.387 119.879 120.300 -0.057 0.000 2.507 130 Y HA 0.136 4.685 4.550 -0.000 0.000 0.263 130 Y C 0.498 176.397 175.900 -0.002 0.000 1.093 130 Y CA -0.526 57.566 58.100 -0.014 0.000 1.285 130 Y CB 0.613 39.083 38.460 0.016 0.000 1.115 130 Y HN 0.149 nan 8.280 nan 0.000 0.533 131 C N -1.990 117.373 119.300 0.105 0.000 3.006 131 C HA 0.356 4.816 4.460 -0.000 0.000 0.359 131 C C 0.548 175.563 174.990 0.042 0.000 1.103 131 C CA -1.652 57.412 59.018 0.076 0.000 1.286 131 C CB 0.520 28.315 27.740 0.092 0.000 1.694 131 C HN 0.607 nan 8.230 nan 0.000 0.511 132 N N 0.479 119.204 118.700 0.042 0.000 2.371 132 N HA -0.257 4.483 4.740 -0.000 0.000 0.235 132 N C 0.669 176.234 175.510 0.091 0.000 1.326 132 N CA 1.276 54.365 53.050 0.066 0.000 0.785 132 N CB -0.307 38.221 38.487 0.068 0.000 1.235 132 N HN 1.187 nan 8.380 nan 0.000 0.598 133 A N 0.181 123.042 122.820 0.068 0.000 2.386 133 A HA 0.384 4.704 4.320 -0.000 0.000 0.248 133 A C -0.058 177.537 177.584 0.019 0.000 1.082 133 A CA -0.302 51.767 52.037 0.053 0.000 0.789 133 A CB 0.224 19.238 19.000 0.024 0.000 1.025 133 A HN 0.238 nan 8.150 nan 0.000 0.490 134 F N 2.882 122.643 119.950 -0.315 0.000 2.421 134 F HA 0.479 5.006 4.527 -0.000 0.000 0.358 134 F C -0.231 175.380 175.800 -0.315 0.000 1.115 134 F CA -0.625 57.077 58.000 -0.497 0.000 1.160 134 F CB 0.676 38.887 39.000 -1.315 0.000 1.123 134 F HN 0.233 nan 8.300 nan 0.000 0.508 135 V N 8.289 127.829 119.914 -0.622 0.000 2.394 135 V HA 0.351 4.471 4.120 -0.000 0.000 0.282 135 V C 0.134 175.757 176.094 -0.785 0.000 1.031 135 V CA -0.674 61.267 62.300 -0.599 0.000 0.881 135 V CB 1.435 32.971 31.823 -0.478 0.000 0.982 135 V HN 0.558 nan 8.190 nan 0.000 0.451 136 I N 4.573 124.776 120.570 -0.612 0.000 2.382 136 I HA 0.314 4.484 4.170 -0.000 0.000 0.285 136 I C 0.034 175.927 176.117 -0.373 0.000 1.007 136 I CA -0.169 60.839 61.300 -0.485 0.000 1.142 136 I CB 1.380 39.179 38.000 -0.335 0.000 1.289 136 I HN 0.608 nan 8.210 nan 0.000 0.453 137 C N 6.939 126.022 119.300 -0.361 0.000 2.536 137 C HA 0.458 4.918 4.460 -0.000 0.000 0.396 137 C C 1.445 176.312 174.990 -0.206 0.000 1.279 137 C CA -0.092 58.742 59.018 -0.305 0.000 2.148 137 C CB -0.054 27.507 27.740 -0.297 0.000 2.584 137 C HN 0.841 nan 8.230 nan 0.000 0.579 138 I N 2.053 122.526 120.570 -0.163 0.000 4.338 138 I HA 0.044 4.214 4.170 -0.000 0.000 0.315 138 I C 1.009 177.070 176.117 -0.093 0.000 1.262 138 I CA 0.240 61.467 61.300 -0.121 0.000 1.298 138 I CB -0.382 37.563 38.000 -0.091 0.000 1.257 138 I HN 0.588 nan 8.210 nan 0.000 0.444 139 T N 3.128 117.631 114.554 -0.084 0.000 2.849 139 T HA -0.045 4.304 4.350 -0.000 0.000 0.289 139 T C 0.127 174.793 174.700 -0.056 0.000 1.010 139 T CA 0.605 62.672 62.100 -0.055 0.000 1.161 139 T CB -0.278 68.566 68.868 -0.041 0.000 0.989 139 T HN 0.216 nan 8.240 nan 0.000 0.523 140 N N 3.715 122.385 118.700 -0.050 0.000 2.513 140 N HA 0.255 4.995 4.740 -0.000 0.000 0.274 140 N C -2.389 173.074 175.510 -0.079 0.000 1.189 140 N CA -1.752 51.260 53.050 -0.064 0.000 0.975 140 N CB 0.769 39.206 38.487 -0.084 0.000 1.157 140 N HN 0.367 nan 8.380 nan 0.000 0.465 141 P HA -0.047 nan 4.420 nan 0.000 0.274 141 P C 0.899 178.163 177.300 -0.060 0.000 1.291 141 P CA -0.100 62.940 63.100 -0.100 0.000 0.815 141 P CB 0.693 32.317 31.700 -0.126 0.000 0.897 142 L N 4.429 125.634 121.223 -0.029 0.000 2.026 142 L HA -0.258 4.081 4.340 -0.000 0.000 0.231 142 L C 1.448 178.294 176.870 -0.039 0.000 1.095 142 L CA 2.435 57.251 54.840 -0.039 0.000 0.810 142 L CB -1.052 40.981 42.059 -0.044 0.000 0.909 142 L HN 0.372 nan 8.230 nan 0.000 0.444 143 D N -0.835 119.562 120.400 -0.005 0.000 2.123 143 D HA -0.165 4.475 4.640 -0.000 0.000 0.196 143 D C 2.167 178.475 176.300 0.013 0.000 0.992 143 D CA 1.606 55.618 54.000 0.021 0.000 0.833 143 D CB 0.013 40.846 40.800 0.055 0.000 0.954 143 D HN 0.354 nan 8.370 nan 0.000 0.455 144 V N 1.587 121.500 119.914 -0.001 0.000 2.358 144 V HA -0.218 3.901 4.120 -0.000 0.000 0.246 144 V C 2.537 178.638 176.094 0.012 0.000 1.047 144 V CA 1.085 63.388 62.300 0.006 0.000 1.035 144 V CB -0.313 31.490 31.823 -0.033 0.000 0.658 144 V HN 0.176 nan 8.190 nan 0.000 0.452 145 M N -0.328 119.264 119.600 -0.013 0.000 2.117 145 M HA -0.127 4.353 4.480 -0.000 0.000 0.262 145 M C 2.287 178.591 176.300 0.006 0.000 1.065 145 M CA 1.608 56.922 55.300 0.023 0.000 1.114 145 M CB -1.197 31.396 32.600 -0.012 0.000 1.361 145 M HN 0.277 nan 8.290 nan 0.000 0.408 146 V N -0.545 119.303 119.914 -0.110 0.000 2.332 146 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 146 V C 2.645 178.509 176.094 -0.383 0.000 1.055 146 V CA 2.099 64.234 62.300 -0.275 0.000 1.038 146 V CB -0.998 30.575 31.823 -0.417 0.000 0.651 146 V HN 0.505 nan 8.190 nan 0.000 0.450 147 S N -0.954 114.574 115.700 -0.287 0.000 2.356 147 S HA -0.286 4.184 4.470 -0.000 0.000 0.223 147 S C 2.099 176.702 174.600 0.004 0.000 1.032 147 S CA 2.047 60.178 58.200 -0.115 0.000 1.005 147 S CB -0.410 62.872 63.200 0.138 0.000 0.867 147 S HN 0.821 nan 8.310 nan 0.000 0.449 148 H N 0.077 119.124 119.070 -0.038 0.000 2.319 148 H HA -0.097 4.459 4.556 -0.000 0.000 0.299 148 H C 1.771 177.067 175.328 -0.052 0.000 1.092 148 H CA 2.315 58.349 56.048 -0.025 0.000 1.302 148 H CB -0.887 28.871 29.762 -0.006 0.000 1.373 148 H HN 0.510 nan 8.280 nan 0.000 0.497 149 F N 0.871 120.677 119.950 -0.240 0.000 2.126 149 F HA -0.213 4.314 4.527 -0.000 0.000 0.299 149 F C 2.688 178.318 175.800 -0.285 0.000 1.096 149 F CA 1.964 59.791 58.000 -0.288 0.000 1.255 149 F CB -0.295 38.576 39.000 -0.214 0.000 0.997 149 F HN 0.255 nan 8.300 nan 0.000 0.479 150 Q N 0.799 120.516 119.800 -0.138 0.000 2.079 150 Q HA -0.228 4.112 4.340 -0.000 0.000 0.200 150 Q C 2.186 178.004 176.000 -0.302 0.000 0.974 150 Q CA 1.646 57.332 55.803 -0.195 0.000 0.840 150 Q CB -0.233 28.433 28.738 -0.120 0.000 0.898 150 Q HN 0.318 nan 8.270 nan 0.000 0.430 151 K N 0.011 120.264 120.400 -0.245 0.000 1.991 151 K HA -0.133 4.187 4.320 -0.000 0.000 0.212 151 K C 2.092 178.512 176.600 -0.300 0.000 1.049 151 K CA 1.776 57.934 56.287 -0.216 0.000 0.932 151 K CB -0.508 31.922 32.500 -0.117 0.000 0.717 151 K HN 0.264 nan 8.250 nan 0.000 0.441 152 V N -1.127 118.523 119.914 -0.440 0.000 2.667 152 V HA -0.129 3.990 4.120 -0.000 0.000 0.252 152 V C 1.882 177.695 176.094 -0.468 0.000 1.065 152 V CA 1.914 63.953 62.300 -0.436 0.000 1.083 152 V CB -0.535 30.980 31.823 -0.513 0.000 0.692 152 V HN 0.368 nan 8.190 nan 0.000 0.468 153 S N 0.487 115.796 115.700 -0.652 0.000 2.446 153 S HA 0.273 4.743 4.470 -0.000 0.000 0.225 153 S C 1.950 176.328 174.600 -0.369 0.000 1.016 153 S CA 1.004 58.836 58.200 -0.612 0.000 0.943 153 S CB -0.221 62.411 63.200 -0.946 0.000 0.786 153 S HN 1.880 nan 8.310 nan 0.000 0.508 154 G N 0.623 109.226 108.800 -0.328 0.000 2.148 154 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.254 154 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.254 154 G C -0.160 174.618 174.900 -0.202 0.000 0.981 154 G CA 0.294 45.253 45.100 -0.235 0.000 0.670 154 G HN 0.504 nan 8.290 nan 0.000 0.528 155 L N 1.227 122.329 121.223 -0.202 0.000 2.417 155 L HA 0.479 4.819 4.340 -0.000 0.000 0.268 155 L C -1.477 175.314 176.870 -0.131 0.000 1.158 155 L CA -1.545 53.228 54.840 -0.112 0.000 0.819 155 L CB 0.275 42.319 42.059 -0.025 0.000 1.112 155 L HN -0.096 nan 8.230 nan 0.000 0.458 156 P HA -0.048 nan 4.420 nan 0.000 0.264 156 P C 0.516 177.814 177.300 -0.003 0.000 1.183 156 P CA 0.171 63.256 63.100 -0.025 0.000 0.763 156 P CB 0.280 32.011 31.700 0.053 0.000 0.807 157 H N 2.883 121.948 119.070 -0.009 0.000 2.390 157 H HA -0.172 4.384 4.556 -0.000 0.000 0.298 157 H C 1.575 177.002 175.328 0.164 0.000 1.106 157 H CA 1.975 58.037 56.048 0.024 0.000 1.297 157 H CB -0.314 29.326 29.762 -0.203 0.000 1.375 157 H HN 0.573 nan 8.280 nan 0.000 0.509 158 N N 1.060 119.925 118.700 0.276 0.000 2.550 158 N HA -0.096 4.644 4.740 -0.000 0.000 0.186 158 N C 1.015 176.724 175.510 0.331 0.000 1.110 158 N CA 0.562 53.776 53.050 0.274 0.000 0.912 158 N CB 0.085 38.699 38.487 0.212 0.000 0.968 158 N HN 0.181 nan 8.380 nan 0.000 0.448 159 K N 0.556 121.118 120.400 0.270 0.000 2.358 159 K HA 0.261 4.581 4.320 -0.000 0.000 0.197 159 K C -0.298 176.342 176.600 0.066 0.000 1.025 159 K CA -0.072 56.390 56.287 0.291 0.000 1.104 159 K CB 1.218 33.831 32.500 0.189 0.000 0.855 159 K HN 0.045 nan 8.250 nan 0.000 0.531 160 V N 1.873 121.834 119.914 0.079 0.000 2.483 160 V HA 0.358 4.478 4.120 -0.000 0.000 0.297 160 V C -0.075 176.051 176.094 0.052 0.000 1.027 160 V CA -1.110 61.163 62.300 -0.045 0.000 0.855 160 V CB 1.660 33.510 31.823 0.045 0.000 0.995 160 V HN 0.354 nan 8.190 nan 0.000 0.424 161 C N 1.942 121.146 119.300 -0.161 0.000 3.291 161 C HA 1.017 5.477 4.460 -0.000 0.000 0.316 161 C C 0.218 175.113 174.990 -0.157 0.000 1.391 161 C CA -0.393 58.617 59.018 -0.013 0.000 1.394 161 C CB 1.411 29.195 27.740 0.074 0.000 1.744 161 C HN 1.137 nan 8.230 nan 0.000 0.461 162 G N 1.303 110.059 108.800 -0.073 0.000 2.461 162 G HA2 0.589 4.549 3.960 -0.000 0.000 0.323 162 G HA3 0.589 4.549 3.960 -0.000 0.000 0.323 162 G C -0.689 174.150 174.900 -0.103 0.000 1.229 162 G CA -0.461 44.565 45.100 -0.124 0.000 0.941 162 G HN 0.966 nan 8.290 nan 0.000 0.477 163 M N 2.616 122.135 119.600 -0.135 0.000 2.162 163 M HA 0.559 5.039 4.480 -0.000 0.000 0.356 163 M C 0.354 176.529 176.300 -0.207 0.000 1.303 163 M CA -0.093 55.132 55.300 -0.124 0.000 1.116 163 M CB 0.849 33.383 32.600 -0.109 0.000 1.632 163 M HN 0.741 nan 8.290 nan 0.000 0.469 164 A N 4.287 126.981 122.820 -0.211 0.000 1.428 164 A HA 0.266 4.586 4.320 -0.000 0.000 0.209 164 A C 1.380 178.854 177.584 -0.184 0.000 1.887 164 A CA 0.496 52.296 52.037 -0.396 0.000 1.545 164 A CB -1.116 17.629 19.000 -0.425 0.000 1.456 164 A HN 0.747 nan 8.150 nan 0.000 0.330 165 G N 0.433 109.185 108.800 -0.079 0.000 2.440 165 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.218 165 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.218 165 G C 1.446 176.345 174.900 -0.002 0.000 1.154 165 G CA 1.873 46.963 45.100 -0.016 0.000 0.767 165 G HN 0.571 nan 8.290 nan 0.000 0.552 166 V N 0.633 120.540 119.914 -0.012 0.000 2.392 166 V HA -0.151 3.969 4.120 -0.000 0.000 0.249 166 V C 2.663 178.754 176.094 -0.004 0.000 1.059 166 V CA 1.722 64.022 62.300 0.001 0.000 1.051 166 V CB -0.380 31.445 31.823 0.003 0.000 0.658 166 V HN 0.384 nan 8.190 nan 0.000 0.455 167 L N 0.198 121.408 121.223 -0.021 0.000 2.023 167 L HA -0.093 4.247 4.340 -0.000 0.000 0.205 167 L C 2.142 179.025 176.870 0.022 0.000 1.073 167 L CA 2.035 56.873 54.840 -0.003 0.000 0.745 167 L CB -0.903 41.151 42.059 -0.008 0.000 0.900 167 L HN 0.265 nan 8.230 nan 0.000 0.435 168 D N -0.579 119.853 120.400 0.053 0.000 2.097 168 D HA -0.151 4.489 4.640 -0.000 0.000 0.195 168 D C 2.200 178.535 176.300 0.058 0.000 0.989 168 D CA 1.701 55.746 54.000 0.075 0.000 0.827 168 D CB -0.135 40.730 40.800 0.107 0.000 0.966 168 D HN 0.379 nan 8.370 nan 0.000 0.456 169 S N 0.440 116.182 115.700 0.070 0.000 2.383 169 S HA -0.087 4.383 4.470 -0.000 0.000 0.227 169 S C 2.216 176.851 174.600 0.060 0.000 1.026 169 S CA 0.789 59.062 58.200 0.122 0.000 0.981 169 S CB -0.095 63.165 63.200 0.101 0.000 0.818 169 S HN 0.160 nan 8.310 nan 0.000 0.472 170 S N 1.525 117.222 115.700 -0.005 0.000 2.383 170 S HA -0.025 4.444 4.470 -0.000 0.000 0.227 170 S C 1.916 176.416 174.600 -0.167 0.000 1.026 170 S CA 0.847 59.011 58.200 -0.060 0.000 0.981 170 S CB -0.147 63.024 63.200 -0.049 0.000 0.818 170 S HN 0.423 nan 8.310 nan 0.000 0.472 171 R N 0.114 120.483 120.500 -0.219 0.000 2.070 171 R HA -0.034 4.306 4.340 -0.000 0.000 0.233 171 R C 2.079 177.950 176.300 -0.714 0.000 1.137 171 R CA 1.452 57.204 56.100 -0.580 0.000 0.945 171 R CB -0.493 29.556 30.300 -0.418 0.000 0.845 171 R HN 0.335 nan 8.270 nan 0.000 0.430 172 F N 1.976 121.696 119.950 -0.384 0.000 2.065 172 F HA -0.204 4.323 4.527 -0.000 0.000 0.298 172 F C 2.085 177.821 175.800 -0.107 0.000 1.112 172 F CA 1.634 59.542 58.000 -0.152 0.000 1.212 172 F CB -0.338 38.643 39.000 -0.031 0.000 0.975 172 F HN -0.140 nan 8.300 nan 0.000 0.476 173 R N -0.918 119.506 120.500 -0.127 0.000 2.096 173 R HA -0.132 4.208 4.340 -0.000 0.000 0.235 173 R C 2.115 178.344 176.300 -0.119 0.000 1.127 173 R CA 1.899 57.897 56.100 -0.169 0.000 0.968 173 R CB -0.925 29.316 30.300 -0.099 0.000 0.861 173 R HN 0.256 nan 8.270 nan 0.000 0.440 174 T N 0.697 115.146 114.554 -0.175 0.000 2.821 174 T HA -0.069 4.281 4.350 -0.000 0.000 0.267 174 T C 1.281 176.016 174.700 0.058 0.000 1.046 174 T CA 1.090 63.123 62.100 -0.112 0.000 1.139 174 T CB -0.139 68.603 68.868 -0.210 0.000 0.871 174 T HN 0.052 nan 8.240 nan 0.000 0.454 175 F N 1.026 120.977 119.950 0.002 0.000 2.163 175 F HA 0.183 4.710 4.527 -0.000 0.000 0.297 175 F C 2.132 177.949 175.800 0.027 0.000 1.094 175 F CA -0.419 57.594 58.000 0.023 0.000 1.290 175 F CB -1.174 37.852 39.000 0.042 0.000 1.017 175 F HN 0.156 nan 8.300 nan 0.000 0.483 176 I N 0.098 120.760 120.570 0.153 0.000 2.142 176 I HA -0.302 3.868 4.170 -0.000 0.000 0.240 176 I C 2.639 178.860 176.117 0.174 0.000 1.078 176 I CA 1.391 62.744 61.300 0.088 0.000 1.343 176 I CB -0.811 37.158 38.000 -0.052 0.000 1.046 176 I HN 0.064 nan 8.210 nan 0.000 0.405 177 A N 0.089 122.979 122.820 0.117 0.000 1.978 177 A HA -0.258 4.062 4.320 -0.000 0.000 0.220 177 A C 2.239 179.891 177.584 0.113 0.000 1.170 177 A CA 1.601 53.708 52.037 0.117 0.000 0.636 177 A CB -0.598 18.432 19.000 0.049 0.000 0.810 177 A HN 0.529 nan 8.150 nan 0.000 0.448 178 Q N -1.589 118.279 119.800 0.113 0.000 2.230 178 Q HA -0.157 4.183 4.340 -0.000 0.000 0.202 178 Q C 2.071 178.082 176.000 0.017 0.000 0.963 178 Q CA 1.140 56.990 55.803 0.079 0.000 0.866 178 Q CB -0.299 28.512 28.738 0.122 0.000 0.931 178 Q HN 0.908 nan 8.270 nan 0.000 0.452 179 H N 0.061 119.088 119.070 -0.072 0.000 2.299 179 H HA -0.095 4.461 4.556 -0.000 0.000 0.302 179 H C 1.252 176.408 175.328 -0.286 0.000 1.078 179 H CA 1.335 57.235 56.048 -0.248 0.000 1.323 179 H CB 0.022 29.502 29.762 -0.469 0.000 1.381 179 H HN 0.206 nan 8.280 nan 0.000 0.498 180 F N 0.389 120.274 119.950 -0.108 0.000 2.748 180 F HA 0.170 4.697 4.527 -0.000 0.000 0.299 180 F C 1.926 177.643 175.800 -0.138 0.000 1.154 180 F CA 0.860 58.759 58.000 -0.169 0.000 1.446 180 F CB -0.155 38.730 39.000 -0.192 0.000 1.112 180 F HN 0.384 nan 8.300 nan 0.000 0.584 181 G N 1.256 110.082 108.800 0.044 0.000 2.246 181 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.273 181 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.273 181 G C -0.007 174.916 174.900 0.038 0.000 1.055 181 G CA 0.290 45.401 45.100 0.018 0.000 0.851 181 G HN 0.553 nan 8.290 nan 0.000 0.500 182 V N -3.444 116.504 119.914 0.056 0.000 3.113 182 V HA 0.841 4.961 4.120 -0.000 0.000 0.316 182 V C 0.517 176.625 176.094 0.023 0.000 1.125 182 V CA -1.451 60.868 62.300 0.032 0.000 1.026 182 V CB 1.885 33.718 31.823 0.017 0.000 1.080 182 V HN 0.375 nan 8.190 nan 0.000 0.444 183 N N 1.402 120.107 118.700 0.010 0.000 2.440 183 N HA 0.220 4.960 4.740 -0.000 0.000 0.265 183 N C 1.052 176.562 175.510 0.000 0.000 1.239 183 N CA 0.718 53.770 53.050 0.004 0.000 0.909 183 N CB 1.342 39.829 38.487 -0.001 0.000 1.066 183 N HN 1.044 nan 8.380 nan 0.000 0.474 184 A N 3.223 126.043 122.820 -0.001 0.000 2.024 184 A HA -0.119 4.201 4.320 -0.000 0.000 0.220 184 A C 2.052 179.626 177.584 -0.017 0.000 1.164 184 A CA 1.515 53.546 52.037 -0.010 0.000 0.643 184 A CB -0.492 18.498 19.000 -0.018 0.000 0.806 184 A HN 0.712 nan 8.150 nan 0.000 0.451 185 S N 0.223 115.915 115.700 -0.013 0.000 2.469 185 S HA -0.095 4.375 4.470 -0.000 0.000 0.238 185 S C 0.859 175.452 174.600 -0.012 0.000 0.998 185 S CA 1.136 59.328 58.200 -0.012 0.000 0.957 185 S CB -0.224 62.970 63.200 -0.009 0.000 0.764 185 S HN 0.604 nan 8.310 nan 0.000 0.514 186 D N 0.794 121.186 120.400 -0.013 0.000 2.349 186 D HA 0.142 4.782 4.640 -0.000 0.000 0.214 186 D C -0.145 176.143 176.300 -0.020 0.000 1.063 186 D CA 0.222 54.214 54.000 -0.014 0.000 0.847 186 D CB 0.459 41.252 40.800 -0.012 0.000 0.933 186 D HN 0.169 nan 8.370 nan 0.000 0.513 187 V N 0.954 120.851 119.914 -0.027 0.000 2.394 187 V HA 0.214 4.334 4.120 -0.000 0.000 0.282 187 V C 0.285 176.354 176.094 -0.042 0.000 1.031 187 V CA -0.582 61.692 62.300 -0.042 0.000 0.881 187 V CB 1.783 33.570 31.823 -0.059 0.000 0.982 187 V HN -0.075 nan 8.190 nan 0.000 0.451 188 S N 4.031 119.710 115.700 -0.035 0.000 2.433 188 S HA 0.830 5.300 4.470 -0.000 0.000 0.310 188 S C -0.354 174.225 174.600 -0.036 0.000 1.097 188 S CA 0.050 58.239 58.200 -0.018 0.000 1.103 188 S CB 0.711 63.912 63.200 0.002 0.000 0.992 188 S HN 1.238 nan 8.310 nan 0.000 0.469 189 A N 5.029 127.835 122.820 -0.024 0.000 2.540 189 A HA 0.652 4.972 4.320 -0.000 0.000 0.297 189 A C -1.241 176.439 177.584 0.159 0.000 1.056 189 A CA -0.913 51.116 52.037 -0.014 0.000 0.700 189 A CB 1.239 20.020 19.000 -0.365 0.000 1.280 189 A HN 0.732 nan 8.150 nan 0.000 0.398 190 N N 0.484 119.350 118.700 0.277 0.000 2.269 190 N HA 0.615 5.355 4.740 -0.000 0.000 0.304 190 N C -1.320 174.334 175.510 0.239 0.000 1.072 190 N CA -0.303 52.884 53.050 0.228 0.000 0.802 190 N CB 2.383 40.953 38.487 0.138 0.000 1.348 190 N HN 0.369 nan 8.380 nan 0.000 0.484 191 V N 3.227 123.213 119.914 0.119 0.000 2.495 191 V HA 0.568 4.688 4.120 -0.000 0.000 0.298 191 V C 0.402 176.484 176.094 -0.020 0.000 1.031 191 V CA -0.689 61.604 62.300 -0.011 0.000 0.871 191 V CB 1.425 33.225 31.823 -0.038 0.000 0.988 191 V HN 0.556 nan 8.190 nan 0.000 0.432 192 I N 1.548 122.083 120.570 -0.060 0.000 3.294 192 I HA 1.089 5.259 4.170 -0.000 0.000 0.311 192 I C 0.410 176.469 176.117 -0.097 0.000 1.111 192 I CA -0.512 60.728 61.300 -0.101 0.000 0.976 192 I CB 2.129 40.022 38.000 -0.179 0.000 1.260 192 I HN 0.933 nan 8.210 nan 0.000 0.474 193 G N 0.603 109.330 108.800 -0.122 0.000 2.627 193 G HA2 0.159 4.119 3.960 -0.000 0.000 0.214 193 G HA3 0.159 4.119 3.960 -0.000 0.000 0.214 193 G C -0.130 174.749 174.900 -0.034 0.000 1.331 193 G CA -0.458 44.593 45.100 -0.081 0.000 0.891 193 G HN 1.399 nan 8.290 nan 0.000 0.539 194 G N -1.319 107.471 108.800 -0.017 0.000 2.467 194 G HA2 0.520 4.480 3.960 -0.000 0.000 0.257 194 G HA3 0.520 4.480 3.960 -0.000 0.000 0.257 194 G C -0.058 174.858 174.900 0.026 0.000 1.227 194 G CA 0.459 45.565 45.100 0.010 0.000 0.835 194 G HN 1.307 nan 8.290 nan 0.000 0.556 195 H N 0.507 119.536 119.070 -0.069 0.000 3.224 195 H HA 0.505 5.060 4.556 -0.000 0.000 0.265 195 H C 0.665 175.915 175.328 -0.129 0.000 1.461 195 H CA 0.828 56.822 56.048 -0.090 0.000 1.509 195 H CB -0.301 29.406 29.762 -0.092 0.000 1.686 195 H HN 0.743 nan 8.280 nan 0.000 0.514 196 G N 2.698 111.340 108.800 -0.265 0.000 2.489 196 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.305 196 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.305 196 G C -0.103 174.709 174.900 -0.147 0.000 1.311 196 G CA -0.463 44.476 45.100 -0.269 0.000 0.813 196 G HN 0.330 nan 8.290 nan 0.000 0.480 197 D N 0.025 120.380 120.400 -0.076 0.000 2.190 197 D HA -0.078 4.562 4.640 -0.000 0.000 0.200 197 D C 2.379 178.667 176.300 -0.020 0.000 0.992 197 D CA 1.787 55.781 54.000 -0.009 0.000 0.854 197 D CB -0.349 40.466 40.800 0.024 0.000 0.936 197 D HN 0.520 nan 8.370 nan 0.000 0.462 198 G N 0.061 108.841 108.800 -0.033 0.000 2.848 198 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.208 198 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.208 198 G C 0.724 175.601 174.900 -0.039 0.000 1.152 198 G CA -0.352 44.731 45.100 -0.029 0.000 0.789 198 G HN 0.186 nan 8.290 nan 0.000 0.531 199 M N 1.274 120.844 119.600 -0.049 0.000 2.226 199 M HA 0.018 4.498 4.480 -0.000 0.000 0.352 199 M C -0.586 175.669 176.300 -0.075 0.000 1.226 199 M CA 0.624 55.890 55.300 -0.056 0.000 0.943 199 M CB 0.598 33.164 32.600 -0.058 0.000 1.805 199 M HN -0.118 nan 8.290 nan 0.000 0.465 200 V N 8.481 128.343 119.914 -0.086 0.000 2.275 200 V HA 0.309 4.429 4.120 -0.000 0.000 0.272 200 V C -2.267 173.728 176.094 -0.165 0.000 1.028 200 V CA -1.522 60.718 62.300 -0.101 0.000 0.810 200 V CB 0.699 32.484 31.823 -0.062 0.000 1.043 200 V HN 0.714 nan 8.190 nan 0.000 0.453 201 P HA 0.235 nan 4.420 nan 0.000 0.275 201 P C -0.032 177.094 177.300 -0.290 0.000 1.276 201 P CA 0.043 62.729 63.100 -0.690 0.000 0.782 201 P CB 0.789 31.678 31.700 -1.351 0.000 0.851 202 A N 3.377 126.207 122.820 0.017 0.000 2.906 202 A HA 0.167 4.487 4.320 -0.000 0.000 0.289 202 A C 1.669 179.430 177.584 0.296 0.000 1.675 202 A CA 0.092 52.218 52.037 0.149 0.000 1.372 202 A CB -1.006 18.078 19.000 0.139 0.000 1.091 202 A HN 0.579 nan 8.150 nan 0.000 0.579 203 T N -0.498 114.235 114.554 0.298 0.000 2.849 203 T HA -0.237 4.113 4.350 -0.000 0.000 0.270 203 T C 1.988 176.807 174.700 0.200 0.000 1.066 203 T CA 1.960 64.258 62.100 0.329 0.000 1.130 203 T CB -0.670 68.358 68.868 0.267 0.000 0.864 203 T HN 1.009 nan 8.240 nan 0.000 0.481 204 S N 2.371 118.163 115.700 0.153 0.000 2.400 204 S HA -0.123 4.347 4.470 -0.000 0.000 0.232 204 S C 2.029 176.693 174.600 0.106 0.000 1.025 204 S CA 1.226 59.494 58.200 0.113 0.000 0.993 204 S CB -0.895 62.361 63.200 0.092 0.000 0.808 204 S HN 0.804 nan 8.310 nan 0.000 0.478 205 S N 0.254 116.027 115.700 0.123 0.000 2.575 205 S HA 0.453 4.923 4.470 -0.000 0.000 0.237 205 S C 0.163 174.818 174.600 0.091 0.000 0.975 205 S CA -0.644 57.615 58.200 0.098 0.000 0.960 205 S CB -0.113 63.146 63.200 0.098 0.000 0.822 205 S HN 0.251 nan 8.310 nan 0.000 0.472 206 V N 1.991 121.965 119.914 0.099 0.000 2.811 206 V HA 0.528 4.648 4.120 -0.000 0.000 0.302 206 V C 0.411 176.536 176.094 0.051 0.000 1.063 206 V CA 0.182 62.508 62.300 0.042 0.000 1.088 206 V CB 1.408 33.231 31.823 0.000 0.000 0.982 206 V HN 0.556 nan 8.190 nan 0.000 0.485 207 S N 2.246 117.963 115.700 0.028 0.000 2.536 207 S HA 0.608 5.078 4.470 -0.000 0.000 0.271 207 S C -0.138 174.481 174.600 0.032 0.000 1.134 207 S CA -0.470 57.756 58.200 0.044 0.000 0.897 207 S CB 2.030 65.244 63.200 0.022 0.000 1.094 207 S HN 0.343 nan 8.310 nan 0.000 0.473 208 V N 3.616 123.575 119.914 0.076 0.000 3.431 208 V HA 0.271 4.390 4.120 -0.000 0.000 0.255 208 V C -1.288 174.828 176.094 0.037 0.000 1.403 208 V CA 0.135 62.446 62.300 0.018 0.000 1.101 208 V CB -0.004 31.747 31.823 -0.119 0.000 0.891 208 V HN 0.739 nan 8.190 nan 0.000 0.446 209 P HA 0.196 nan 4.420 nan 0.000 0.328 209 P C 1.261 178.606 177.300 0.075 0.000 1.399 209 P CA 1.177 64.274 63.100 -0.005 0.000 0.872 209 P CB 0.238 31.927 31.700 -0.018 0.000 2.162 210 S N -1.435 114.332 115.700 0.113 0.000 2.359 210 S HA -0.319 4.151 4.470 -0.000 0.000 0.245 210 S C 1.999 176.623 174.600 0.040 0.000 1.357 210 S CA 2.356 60.599 58.200 0.071 0.000 1.710 210 S CB -2.693 60.531 63.200 0.039 0.000 2.352 210 S HN 0.620 nan 8.310 nan 0.000 0.703 211 S N 0.627 116.304 115.700 -0.039 0.000 2.371 211 S HA 0.137 4.607 4.470 -0.000 0.000 0.224 211 S C 1.451 176.005 174.600 -0.077 0.000 1.029 211 S CA 1.057 59.177 58.200 -0.133 0.000 0.978 211 S CB -0.666 62.344 63.200 -0.317 0.000 0.833 211 S HN 0.656 nan 8.310 nan 0.000 0.466 212 F N 1.310 121.301 119.950 0.067 0.000 2.216 212 F HA 0.030 4.557 4.527 -0.000 0.000 0.300 212 F C 2.085 177.969 175.800 0.141 0.000 1.085 212 F CA 0.867 58.950 58.000 0.138 0.000 1.326 212 F CB -0.277 38.889 39.000 0.276 0.000 1.027 212 F HN 0.231 nan 8.300 nan 0.000 0.497 213 I N 0.141 120.874 120.570 0.271 0.000 2.202 213 I HA -0.298 3.872 4.170 -0.000 0.000 0.242 213 I C 2.215 178.404 176.117 0.121 0.000 1.091 213 I CA 1.461 62.863 61.300 0.170 0.000 1.368 213 I CB -0.354 37.718 38.000 0.120 0.000 1.058 213 I HN 0.043 nan 8.210 nan 0.000 0.410 214 K N 0.415 120.869 120.400 0.089 0.000 2.097 214 K HA -0.214 4.106 4.320 -0.000 0.000 0.206 214 K C 1.939 178.579 176.600 0.067 0.000 1.049 214 K CA 1.307 57.629 56.287 0.057 0.000 0.933 214 K CB -0.176 32.340 32.500 0.025 0.000 0.717 214 K HN 0.429 nan 8.250 nan 0.000 0.442 215 Q N 0.129 119.984 119.800 0.091 0.000 2.472 215 Q HA 0.064 4.403 4.340 -0.000 0.000 0.208 215 Q C 0.620 176.697 176.000 0.128 0.000 0.958 215 Q CA 0.258 56.122 55.803 0.102 0.000 0.932 215 Q CB 0.278 29.089 28.738 0.122 0.000 1.007 215 Q HN 0.400 nan 8.270 nan 0.000 0.508 219 I N 0.615 121.304 120.570 0.197 0.000 2.841 219 I HA 0.438 4.608 4.170 -0.000 0.000 0.298 219 I C -0.559 175.560 176.117 0.003 0.000 1.304 219 I CA -0.122 61.157 61.300 -0.036 0.000 1.019 219 I CB 2.473 40.320 38.000 -0.254 0.000 1.282 219 I HN 0.062 nan 8.210 nan 0.000 0.432 220 T N 1.651 116.171 114.554 -0.057 0.000 2.945 220 T HA 0.299 4.649 4.350 -0.000 0.000 0.286 220 T C 0.517 175.204 174.700 -0.022 0.000 1.025 220 T CA -0.402 61.692 62.100 -0.011 0.000 1.039 220 T CB 1.786 70.650 68.868 -0.006 0.000 1.068 220 T HN 0.644 nan 8.240 nan 0.000 0.497 221 Q N 0.403 120.209 119.800 0.010 0.000 2.170 221 Q HA -0.122 4.218 4.340 -0.000 0.000 0.203 221 Q C 1.923 177.926 176.000 0.004 0.000 0.976 221 Q CA 1.918 57.732 55.803 0.018 0.000 0.858 221 Q CB -0.405 28.350 28.738 0.029 0.000 0.907 221 Q HN 0.870 nan 8.270 nan 0.000 0.433 222 E N -0.177 120.020 120.200 -0.006 0.000 2.106 222 E HA -0.134 4.216 4.350 -0.000 0.000 0.192 222 E C 0.530 177.113 176.600 -0.029 0.000 0.984 222 E CA 0.392 56.786 56.400 -0.011 0.000 0.806 222 E CB 0.043 29.736 29.700 -0.011 0.000 0.750 222 E HN 0.528 nan 8.360 nan 0.000 0.458 226 D N 1.936 122.361 120.400 0.041 0.000 2.178 226 D HA -0.167 4.473 4.640 -0.000 0.000 0.202 226 D C 1.848 178.175 176.300 0.045 0.000 0.974 226 D CA 1.228 55.256 54.000 0.046 0.000 0.841 226 D CB -0.002 40.813 40.800 0.025 0.000 0.953 226 D HN 0.338 nan 8.370 nan 0.000 0.478 227 E N 0.961 121.175 120.200 0.023 0.000 2.106 227 E HA -0.108 4.242 4.350 -0.000 0.000 0.192 227 E C 2.240 178.877 176.600 0.062 0.000 0.984 227 E CA 0.360 56.765 56.400 0.008 0.000 0.806 227 E CB -0.159 29.523 29.700 -0.031 0.000 0.750 227 E HN 0.321 nan 8.360 nan 0.000 0.458 228 I N 0.175 120.812 120.570 0.110 0.000 2.315 228 I HA -0.229 3.940 4.170 -0.000 0.000 0.248 228 I C 2.453 178.765 176.117 0.326 0.000 1.117 228 I CA 0.464 61.908 61.300 0.241 0.000 1.404 228 I CB -0.025 38.131 38.000 0.261 0.000 1.071 228 I HN -0.034 nan 8.210 nan 0.000 0.419 229 V N 0.027 120.075 119.914 0.224 0.000 2.358 229 V HA -0.343 3.777 4.120 -0.000 0.000 0.246 229 V C 2.570 178.712 176.094 0.081 0.000 1.047 229 V CA 1.964 64.325 62.300 0.101 0.000 1.035 229 V CB -0.441 31.411 31.823 0.047 0.000 0.658 229 V HN 0.664 nan 8.190 nan 0.000 0.452 230 C N -0.429 118.924 119.300 0.089 0.000 2.429 230 C HA -0.204 4.256 4.460 -0.000 0.000 0.277 230 C C 2.809 177.885 174.990 0.143 0.000 1.262 230 C CA 1.490 60.553 59.018 0.075 0.000 1.733 230 C CB -1.181 26.579 27.740 0.034 0.000 2.010 230 C HN 0.743 nan 8.230 nan 0.000 0.483 231 H N 0.797 119.881 119.070 0.024 0.000 2.353 231 H HA -0.092 4.464 4.556 -0.000 0.000 0.298 231 H C 2.222 177.697 175.328 0.245 0.000 1.103 231 H CA 2.503 58.538 56.048 -0.021 0.000 1.293 231 H CB -0.787 28.771 29.762 -0.339 0.000 1.372 231 H HN 0.489 nan 8.280 nan 0.000 0.501 232 T N 0.652 115.476 114.554 0.450 0.000 2.684 232 T HA -0.143 4.207 4.350 -0.000 0.000 0.267 232 T C 2.239 177.070 174.700 0.217 0.000 1.036 232 T CA 1.789 64.108 62.100 0.365 0.000 1.148 232 T CB -0.039 68.929 68.868 0.167 0.000 0.863 232 T HN 0.368 nan 8.240 nan 0.000 0.436 233 R N 0.923 121.511 120.500 0.147 0.000 2.096 233 R HA -0.003 4.337 4.340 -0.000 0.000 0.235 233 R C 1.976 178.395 176.300 0.199 0.000 1.127 233 R CA 1.190 57.359 56.100 0.116 0.000 0.968 233 R CB -0.413 29.925 30.300 0.063 0.000 0.861 233 R HN 0.541 nan 8.270 nan 0.000 0.440 234 I N -3.208 117.487 120.570 0.207 0.000 3.904 234 I HA 0.399 4.569 4.170 -0.000 0.000 0.333 234 I C 1.491 177.714 176.117 0.177 0.000 1.361 234 I CA -0.156 61.254 61.300 0.183 0.000 1.116 234 I CB 0.365 38.406 38.000 0.068 0.000 1.028 234 I HN -0.109 nan 8.210 nan 0.000 0.398 235 A N 2.518 125.515 122.820 0.296 0.000 1.948 235 A HA -0.188 4.132 4.320 -0.000 0.000 0.220 235 A C 2.043 179.778 177.584 0.250 0.000 1.177 235 A CA 2.075 54.297 52.037 0.309 0.000 0.636 235 A CB -1.261 17.942 19.000 0.338 0.000 0.815 235 A HN 0.855 nan 8.150 nan 0.000 0.449 236 W N 0.598 121.955 121.300 0.095 0.000 2.338 236 W HA -0.176 4.484 4.660 -0.000 0.000 0.304 236 W C 1.325 177.889 176.519 0.075 0.000 1.212 236 W CA 1.579 58.969 57.345 0.076 0.000 1.264 236 W CB -0.826 28.652 29.460 0.030 0.000 1.142 236 W HN 0.300 nan 8.180 nan 0.000 0.512 237 K N 0.632 120.529 120.400 -0.839 0.000 2.217 237 K HA -0.136 4.184 4.320 -0.000 0.000 0.202 237 K C 2.127 178.524 176.600 -0.338 0.000 1.051 237 K CA 1.377 57.130 56.287 -0.890 0.000 0.952 237 K CB -0.331 31.600 32.500 -0.949 0.000 0.736 237 K HN 0.189 nan 8.250 nan 0.000 0.453 238 E N 0.995 121.105 120.200 -0.150 0.000 2.077 238 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 238 E C 0.975 177.579 176.600 0.007 0.000 0.989 238 E CA 0.841 57.221 56.400 -0.033 0.000 0.800 238 E CB 0.268 30.021 29.700 0.089 0.000 0.746 238 E HN -0.026 nan 8.360 nan 0.000 0.452 239 V N 2.679 122.623 119.914 0.049 0.000 3.513 239 V HA -0.105 4.015 4.120 -0.000 0.000 0.311 239 V C 0.319 176.452 176.094 0.066 0.000 1.218 239 V CA 0.790 63.142 62.300 0.086 0.000 1.266 239 V CB -0.973 30.936 31.823 0.143 0.000 1.074 239 V HN 0.299 nan 8.190 nan 0.000 0.421 240 D N 0.845 121.197 120.400 -0.079 0.000 7.067 240 D HA -0.352 4.288 4.640 -0.000 0.000 0.205 240 D C 1.529 177.819 176.300 -0.018 0.000 2.121 240 D CA 2.537 56.498 54.000 -0.064 0.000 0.378 240 D CB -0.482 40.261 40.800 -0.096 0.000 0.294 240 D HN 0.632 nan 8.370 nan 0.000 1.146 241 N N -0.614 118.089 118.700 0.005 0.000 2.207 241 N HA 0.086 4.826 4.740 -0.000 0.000 0.182 241 N C 1.524 177.065 175.510 0.051 0.000 1.020 241 N CA 0.401 53.467 53.050 0.026 0.000 0.858 241 N CB 0.174 38.684 38.487 0.037 0.000 0.991 241 N HN 0.189 nan 8.380 nan 0.000 0.427 242 L N 0.038 121.308 121.223 0.077 0.000 2.460 242 L HA -0.072 4.268 4.340 -0.000 0.000 0.166 242 L C 1.475 178.388 176.870 0.073 0.000 1.296 242 L CA 1.243 56.147 54.840 0.108 0.000 2.800 242 L CB -0.737 41.422 42.059 0.166 0.000 2.761 242 L HN 0.408 nan 8.230 nan 0.000 0.936 243 T N -3.615 110.960 114.554 0.035 0.000 7.714 243 T HA -0.137 4.213 4.350 -0.000 0.000 0.312 243 T C 0.040 174.749 174.700 0.014 0.000 1.937 243 T CA 0.784 62.894 62.100 0.016 0.000 2.886 243 T CB -2.216 66.653 68.868 0.000 0.000 2.426 243 T HN 1.440 nan 8.240 nan 0.000 1.226 244 G N -0.888 107.941 108.800 0.047 0.000 2.317 244 G HA2 0.555 4.515 3.960 -0.000 0.000 0.293 244 G HA3 0.555 4.515 3.960 -0.000 0.000 0.293 244 G C -0.493 174.484 174.900 0.130 0.000 1.287 244 G CA 0.252 45.388 45.100 0.060 0.000 0.850 244 G HN 1.361 nan 8.290 nan 0.000 0.515 245 T N -1.156 113.497 114.554 0.165 0.000 2.897 245 T HA 0.766 5.116 4.350 -0.000 0.000 0.278 245 T C 0.996 175.871 174.700 0.291 0.000 0.981 245 T CA 0.407 62.654 62.100 0.246 0.000 0.973 245 T CB 1.204 70.247 68.868 0.291 0.000 1.092 245 T HN 2.110 nan 8.240 nan 0.000 0.543 246 A N 0.695 123.687 122.820 0.286 0.000 2.587 246 A HA 0.378 4.697 4.320 -0.000 0.000 0.233 246 A C 0.330 178.085 177.584 0.286 0.000 1.049 246 A CA 0.377 52.567 52.037 0.254 0.000 0.754 246 A CB -0.758 18.365 19.000 0.204 0.000 0.977 246 A HN 1.308 nan 8.150 nan 0.000 0.509 247 Y N -1.761 118.549 120.300 0.017 0.000 2.472 247 Y HA 0.291 4.841 4.550 -0.000 0.000 0.283 247 Y C 1.173 177.016 175.900 -0.095 0.000 1.038 247 Y CA -0.202 57.847 58.100 -0.086 0.000 1.126 247 Y CB -0.221 38.122 38.460 -0.196 0.000 1.374 247 Y HN 0.369 nan 8.280 nan 0.000 0.576 248 F N 2.030 121.718 119.950 -0.438 0.000 2.113 248 F HA 0.024 4.551 4.527 -0.000 0.000 0.297 248 F C 2.659 178.412 175.800 -0.077 0.000 1.103 248 F CA 1.900 59.759 58.000 -0.234 0.000 1.248 248 F CB -0.400 38.429 39.000 -0.284 0.000 0.999 248 F HN 0.238 nan 8.300 nan 0.000 0.475 249 A N 0.014 122.914 122.820 0.133 0.000 1.929 249 A HA -0.016 4.304 4.320 -0.000 0.000 0.216 249 A C -0.394 177.227 177.584 0.062 0.000 1.176 249 A CA 1.077 53.162 52.037 0.081 0.000 0.628 249 A CB -1.880 17.153 19.000 0.055 0.000 0.816 249 A HN 0.204 nan 8.150 nan 0.000 0.444 250 P HA -0.085 nan 4.420 nan 0.000 0.218 250 P C 1.672 178.994 177.300 0.037 0.000 1.149 250 P CA 1.769 64.892 63.100 0.039 0.000 0.817 250 P CB -0.048 31.682 31.700 0.051 0.000 0.785 251 A N 0.283 123.139 122.820 0.059 0.000 1.873 251 A HA -0.078 4.242 4.320 -0.000 0.000 0.215 251 A C 2.356 179.976 177.584 0.060 0.000 1.186 251 A CA 2.057 54.130 52.037 0.061 0.000 0.616 251 A CB -1.637 17.417 19.000 0.089 0.000 0.823 251 A HN 0.178 nan 8.150 nan 0.000 0.442 252 A N -0.059 122.803 122.820 0.070 0.000 1.908 252 A HA 0.089 4.409 4.320 -0.000 0.000 0.218 252 A C 2.503 180.110 177.584 0.038 0.000 1.181 252 A CA 2.319 54.389 52.037 0.056 0.000 0.627 252 A CB -1.055 17.978 19.000 0.054 0.000 0.818 252 A HN 1.100 nan 8.150 nan 0.000 0.445 253 A N -0.163 122.674 122.820 0.029 0.000 1.877 253 A HA 0.129 4.449 4.320 -0.000 0.000 0.216 253 A C 2.519 180.114 177.584 0.018 0.000 1.186 253 A CA 2.206 54.253 52.037 0.016 0.000 0.620 253 A CB -1.068 17.931 19.000 -0.002 0.000 0.822 253 A HN 1.140 nan 8.150 nan 0.000 0.443 254 A N -0.706 122.121 122.820 0.013 0.000 1.972 254 A HA 0.015 4.334 4.320 -0.000 0.000 0.219 254 A C 2.206 179.812 177.584 0.037 0.000 1.169 254 A CA 1.783 53.826 52.037 0.010 0.000 0.635 254 A CB -0.787 18.210 19.000 -0.006 0.000 0.810 254 A HN 0.389 nan 8.150 nan 0.000 0.446 255 V N 0.342 120.282 119.914 0.042 0.000 2.379 255 V HA -0.194 3.926 4.120 -0.000 0.000 0.245 255 V C 2.446 178.574 176.094 0.057 0.000 1.044 255 V CA 1.949 64.280 62.300 0.052 0.000 1.036 255 V CB -0.531 31.319 31.823 0.046 0.000 0.664 255 V HN 0.416 nan 8.190 nan 0.000 0.453 256 K N -0.137 120.292 120.400 0.049 0.000 2.063 256 K HA -0.106 4.214 4.320 -0.000 0.000 0.208 256 K C 2.058 178.703 176.600 0.074 0.000 1.048 256 K CA 1.622 57.939 56.287 0.050 0.000 0.928 256 K CB -0.554 31.968 32.500 0.037 0.000 0.713 256 K HN 0.438 nan 8.250 nan 0.000 0.442 257 M N 0.246 119.900 119.600 0.089 0.000 2.132 257 M HA -0.102 4.377 4.480 -0.000 0.000 0.263 257 M C 2.381 178.808 176.300 0.212 0.000 1.065 257 M CA 1.629 57.019 55.300 0.149 0.000 1.122 257 M CB -0.443 32.243 32.600 0.143 0.000 1.365 257 M HN 0.127 nan 8.290 nan 0.000 0.411 258 A N 0.347 123.272 122.820 0.176 0.000 1.933 258 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 258 A C 1.913 179.607 177.584 0.183 0.000 1.175 258 A CA 1.756 53.921 52.037 0.212 0.000 0.628 258 A CB -0.672 18.412 19.000 0.141 0.000 0.814 258 A HN 0.525 nan 8.150 nan 0.000 0.444 259 E N -0.250 120.020 120.200 0.116 0.000 2.058 259 E HA -0.144 4.206 4.350 -0.000 0.000 0.194 259 E C 2.353 178.987 176.600 0.058 0.000 0.997 259 E CA 1.035 57.479 56.400 0.074 0.000 0.801 259 E CB -0.329 29.400 29.700 0.048 0.000 0.746 259 E HN 0.618 nan 8.360 nan 0.000 0.450 260 A N 0.682 123.543 122.820 0.068 0.000 1.917 260 A HA -0.249 4.071 4.320 -0.000 0.000 0.219 260 A C 2.049 179.632 177.584 -0.002 0.000 1.182 260 A CA 1.689 53.746 52.037 0.034 0.000 0.633 260 A CB -0.768 18.265 19.000 0.055 0.000 0.819 260 A HN 0.431 nan 8.150 nan 0.000 0.448 261 Y N 0.180 120.415 120.300 -0.109 0.000 2.153 261 Y HA -0.049 4.501 4.550 -0.000 0.000 0.289 261 Y C 1.991 177.814 175.900 -0.128 0.000 1.127 261 Y CA 1.765 59.721 58.100 -0.241 0.000 1.131 261 Y CB -0.314 37.911 38.460 -0.391 0.000 0.995 261 Y HN 0.186 nan 8.280 nan 0.000 0.505 262 L N 0.072 121.282 121.223 -0.022 0.000 2.131 262 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 262 L C 1.857 178.656 176.870 -0.117 0.000 1.092 262 L CA 1.621 56.420 54.840 -0.069 0.000 0.759 262 L CB -0.375 41.726 42.059 0.070 0.000 0.903 262 L HN 0.148 nan 8.230 nan 0.000 0.435 263 K N -0.771 119.577 120.400 -0.086 0.000 2.374 263 K HA 0.003 4.323 4.320 -0.000 0.000 0.196 263 K C -0.051 176.487 176.600 -0.104 0.000 1.023 263 K CA 0.039 56.280 56.287 -0.076 0.000 1.103 263 K CB 0.229 32.706 32.500 -0.037 0.000 0.848 263 K HN 0.004 nan 8.250 nan 0.000 0.528 264 D N 1.677 121.980 120.400 -0.162 0.000 2.697 264 D HA -0.175 4.465 4.640 -0.000 0.000 0.238 264 D C 0.209 176.452 176.300 -0.095 0.000 1.152 264 D CA 0.729 54.631 54.000 -0.163 0.000 0.666 264 D CB -0.698 40.007 40.800 -0.157 0.000 1.037 264 D HN 0.200 nan 8.370 nan 0.000 0.423 265 K N 0.591 120.949 120.400 -0.070 0.000 2.288 265 K HA -0.076 4.244 4.320 -0.000 0.000 0.201 265 K C 0.757 177.338 176.600 -0.031 0.000 1.048 265 K CA 0.675 56.938 56.287 -0.040 0.000 0.956 265 K CB 0.142 32.629 32.500 -0.021 0.000 0.746 265 K HN 0.145 nan 8.250 nan 0.000 0.461 266 K N -0.651 119.727 120.400 -0.036 0.000 3.096 266 K HA -0.177 4.143 4.320 -0.000 0.000 0.266 266 K C -0.489 176.107 176.600 -0.007 0.000 1.043 266 K CA 0.874 57.148 56.287 -0.022 0.000 0.758 266 K CB -2.650 29.838 32.500 -0.020 0.000 1.260 266 K HN 0.354 nan 8.250 nan 0.000 0.481 267 A N -0.002 122.818 122.820 -0.001 0.000 2.340 267 A HA 0.483 4.803 4.320 -0.000 0.000 0.268 267 A C 0.518 178.115 177.584 0.020 0.000 1.100 267 A CA -0.478 51.566 52.037 0.010 0.000 0.803 267 A CB 0.847 19.857 19.000 0.017 0.000 1.043 267 A HN 0.107 nan 8.150 nan 0.000 0.488 268 V N 2.869 122.796 119.914 0.022 0.000 2.408 268 V HA 0.317 4.437 4.120 -0.000 0.000 0.267 268 V C -0.300 175.815 176.094 0.035 0.000 1.047 268 V CA -0.018 62.298 62.300 0.028 0.000 0.937 268 V CB 0.789 32.627 31.823 0.026 0.000 0.999 268 V HN 0.551 nan 8.190 nan 0.000 0.472 269 V N 8.415 128.356 119.914 0.044 0.000 2.409 269 V HA 0.375 4.495 4.120 -0.000 0.000 0.290 269 V C -2.355 173.768 176.094 0.048 0.000 1.017 269 V CA -1.790 60.540 62.300 0.051 0.000 0.841 269 V CB 2.250 34.116 31.823 0.071 0.000 1.003 269 V HN 0.695 nan 8.190 nan 0.000 0.426 270 P HA 0.358 nan 4.420 nan 0.000 0.276 270 P C -0.536 176.778 177.300 0.023 0.000 1.253 270 P CA 0.088 63.204 63.100 0.027 0.000 0.766 270 P CB 0.898 32.613 31.700 0.026 0.000 0.845 271 C N 0.171 119.487 119.300 0.027 0.000 3.320 271 C HA 0.605 5.065 4.460 -0.000 0.000 0.335 271 C C 0.013 175.031 174.990 0.047 0.000 1.430 271 C CA -0.905 58.129 59.018 0.028 0.000 1.271 271 C CB 1.219 28.992 27.740 0.055 0.000 1.609 271 C HN 0.459 nan 8.230 nan 0.000 0.457 272 S N 0.912 116.649 115.700 0.062 0.000 2.422 272 S HA 0.653 5.123 4.470 -0.000 0.000 0.283 272 S C 0.058 174.832 174.600 0.290 0.000 1.163 272 S CA 0.489 58.772 58.200 0.138 0.000 1.054 272 S CB -0.689 62.575 63.200 0.107 0.000 0.967 272 S HN 1.741 nan 8.310 nan 0.000 0.499 273 A N 4.324 127.297 122.820 0.255 0.000 2.479 273 A HA 0.705 5.025 4.320 -0.000 0.000 0.296 273 A C -0.946 176.556 177.584 -0.136 0.000 1.121 273 A CA -0.823 51.353 52.037 0.231 0.000 0.743 273 A CB 0.742 19.827 19.000 0.141 0.000 1.323 273 A HN 0.824 nan 8.150 nan 0.000 0.415 274 F N 1.500 121.079 119.950 -0.619 0.000 2.468 274 F HA 0.371 4.898 4.527 -0.000 0.000 0.356 274 F C 0.255 175.871 175.800 -0.307 0.000 1.167 274 F CA -0.096 57.408 58.000 -0.826 0.000 1.135 274 F CB 0.219 38.762 39.000 -0.762 0.000 1.197 274 F HN 0.540 nan 8.300 nan 0.000 0.569 275 C N 6.503 125.450 119.300 -0.588 0.000 2.223 275 C HA 0.429 4.889 4.460 -0.000 0.000 0.324 275 C C 0.959 175.663 174.990 -0.478 0.000 1.196 275 C CA 0.179 59.003 59.018 -0.325 0.000 1.628 275 C CB -1.139 26.523 27.740 -0.130 0.000 2.229 275 C HN 0.946 nan 8.230 nan 0.000 0.486 276 S N 3.289 118.774 115.700 -0.360 0.000 2.730 276 S HA 0.281 4.751 4.470 -0.000 0.000 0.244 276 S C 0.323 174.822 174.600 -0.168 0.000 1.022 276 S CA -0.147 57.850 58.200 -0.339 0.000 1.014 276 S CB -0.227 62.745 63.200 -0.380 0.000 0.963 276 S HN 0.793 nan 8.310 nan 0.000 0.540 277 N N 1.276 119.899 118.700 -0.129 0.000 2.261 277 N HA 0.204 4.944 4.740 -0.000 0.000 0.241 277 N C -1.372 173.782 175.510 -0.593 0.000 1.374 277 N CA -0.091 52.768 53.050 -0.317 0.000 0.802 277 N CB 0.771 39.033 38.487 -0.375 0.000 1.339 277 N HN 0.510 nan 8.380 nan 0.000 0.498 278 H N -0.833 118.204 119.070 -0.055 0.000 3.008 278 H HA 0.161 4.717 4.556 -0.000 0.000 0.354 278 H C -0.190 175.152 175.328 0.025 0.000 1.252 278 H CA -0.342 55.654 56.048 -0.087 0.000 1.117 278 H CB 1.207 30.939 29.762 -0.051 0.000 1.857 278 H HN 0.007 nan 8.280 nan 0.000 0.547 279 Y N -0.039 120.310 120.300 0.082 0.000 3.978 279 Y HA -0.238 4.312 4.550 -0.000 0.000 0.219 279 Y C 1.414 177.312 175.900 -0.003 0.000 1.153 279 Y CA 1.204 59.322 58.100 0.031 0.000 1.718 279 Y CB -1.773 36.702 38.460 0.026 0.000 1.541 279 Y HN 1.155 nan 8.280 nan 0.000 0.640 280 G N -0.597 108.233 108.800 0.050 0.000 2.323 280 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.292 280 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.292 280 G C -0.164 174.747 174.900 0.017 0.000 1.040 280 G CA 0.392 45.503 45.100 0.018 0.000 0.942 280 G HN 1.513 nan 8.290 nan 0.000 0.506 281 V N -4.453 115.466 119.914 0.007 0.000 2.925 281 V HA 0.951 5.071 4.120 -0.000 0.000 0.311 281 V C -0.186 175.861 176.094 -0.078 0.000 1.104 281 V CA -1.882 60.402 62.300 -0.025 0.000 0.954 281 V CB 2.038 33.848 31.823 -0.021 0.000 1.022 281 V HN 0.182 nan 8.190 nan 0.000 0.427 282 K N 1.923 122.267 120.400 -0.093 0.000 2.177 282 K HA 0.775 5.095 4.320 -0.000 0.000 0.238 282 K C 0.949 177.409 176.600 -0.233 0.000 1.015 282 K CA 0.428 56.641 56.287 -0.125 0.000 0.922 282 K CB 0.841 33.302 32.500 -0.064 0.000 1.127 282 K HN 1.305 nan 8.250 nan 0.000 0.469 286 Y N 7.460 127.828 120.300 0.114 0.000 2.350 286 Y HA 0.616 5.166 4.550 -0.000 0.000 0.340 286 Y C 0.474 176.398 175.900 0.040 0.000 1.006 286 Y CA 0.042 58.216 58.100 0.123 0.000 1.166 286 Y CB 1.176 39.742 38.460 0.178 0.000 1.168 286 Y HN 0.478 nan 8.280 nan 0.000 0.502 287 M N 1.072 120.748 119.600 0.127 0.000 2.682 287 M HA 0.688 5.168 4.480 -0.000 0.000 0.272 287 M C -0.552 175.753 176.300 0.008 0.000 1.232 287 M CA -1.176 54.155 55.300 0.051 0.000 0.849 287 M CB 1.365 33.956 32.600 -0.017 0.000 1.695 287 M HN 0.569 nan 8.290 nan 0.000 0.481 288 G N 1.428 110.216 108.800 -0.021 0.000 2.334 288 G HA2 0.513 4.472 3.960 -0.000 0.000 0.261 288 G HA3 0.513 4.472 3.960 -0.000 0.000 0.261 288 G C -0.381 174.440 174.900 -0.131 0.000 1.257 288 G CA -0.014 45.060 45.100 -0.044 0.000 0.935 288 G HN 1.280 nan 8.290 nan 0.000 0.480 289 V N 0.370 120.221 119.914 -0.105 0.000 3.178 289 V HA 0.720 4.839 4.120 -0.000 0.000 0.302 289 V C -2.969 173.102 176.094 -0.038 0.000 1.262 289 V CA -2.889 59.313 62.300 -0.162 0.000 1.030 289 V CB 2.226 33.951 31.823 -0.164 0.000 1.074 289 V HN 0.453 nan 8.190 nan 0.000 0.438 290 P HA 0.374 nan 4.420 nan 0.000 0.276 290 P C -0.182 177.138 177.300 0.033 0.000 1.264 290 P CA 0.404 63.528 63.100 0.040 0.000 0.769 290 P CB 0.542 32.285 31.700 0.071 0.000 0.840 291 T N 1.101 115.676 114.554 0.036 0.000 2.949 291 T HA 0.633 4.982 4.350 -0.000 0.000 0.287 291 T C -0.165 174.556 174.700 0.036 0.000 1.034 291 T CA -0.824 61.297 62.100 0.035 0.000 1.018 291 T CB 0.823 69.733 68.868 0.070 0.000 1.135 291 T HN -0.029 nan 8.240 nan 0.000 0.532 292 I N 1.648 122.237 120.570 0.032 0.000 2.362 292 I HA 0.457 4.627 4.170 -0.000 0.000 0.289 292 I C -0.267 175.870 176.117 0.033 0.000 0.994 292 I CA -1.578 59.737 61.300 0.025 0.000 1.158 292 I CB 0.903 38.911 38.000 0.013 0.000 1.315 292 I HN 0.704 nan 8.210 nan 0.000 0.451 293 I N 5.189 125.776 120.570 0.029 0.000 2.412 293 I HA 0.728 4.898 4.170 -0.000 0.000 0.296 293 I C 0.623 176.715 176.117 -0.041 0.000 0.987 293 I CA -0.118 61.187 61.300 0.008 0.000 1.180 293 I CB 2.112 40.139 38.000 0.044 0.000 1.340 293 I HN 0.696 nan 8.210 nan 0.000 0.455 294 G N 3.881 112.627 108.800 -0.089 0.000 2.815 294 G HA2 0.235 4.194 3.960 -0.000 0.000 0.305 294 G HA3 0.235 4.194 3.960 -0.000 0.000 0.305 294 G C 0.142 174.868 174.900 -0.289 0.000 1.277 294 G CA -0.571 44.441 45.100 -0.147 0.000 0.795 294 G HN 0.637 nan 8.290 nan 0.000 0.528 295 K N -0.854 119.331 120.400 -0.358 0.000 2.442 295 K HA -0.048 4.272 4.320 -0.000 0.000 0.199 295 K C 0.689 177.085 176.600 -0.341 0.000 1.044 295 K CA 1.668 57.610 56.287 -0.575 0.000 0.941 295 K CB -0.123 32.165 32.500 -0.353 0.000 0.759 295 K HN 0.306 nan 8.250 nan 0.000 0.472 296 N N 0.405 119.038 118.700 -0.113 0.000 2.234 296 N HA 0.143 4.883 4.740 -0.000 0.000 0.227 296 N C 0.133 175.712 175.510 0.114 0.000 1.151 296 N CA 0.123 53.202 53.050 0.049 0.000 0.865 296 N CB 1.387 39.893 38.487 0.031 0.000 1.066 296 N HN 0.466 nan 8.380 nan 0.000 0.515 297 G N 0.142 108.977 108.800 0.059 0.000 2.498 297 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.251 297 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.251 297 G C -0.392 174.517 174.900 0.015 0.000 1.170 297 G CA -0.490 44.511 45.100 -0.165 0.000 0.944 297 G HN 0.039 nan 8.290 nan 0.000 0.567 298 V N 2.592 122.636 119.914 0.216 0.000 2.421 298 V HA 0.346 4.466 4.120 -0.000 0.000 0.271 298 V C 0.852 177.019 176.094 0.122 0.000 1.031 298 V CA 0.811 63.222 62.300 0.185 0.000 1.032 298 V CB 0.417 32.381 31.823 0.236 0.000 1.009 298 V HN 0.602 nan 8.190 nan 0.000 0.477 302 I N 1.634 122.121 120.570 -0.138 0.000 2.498 302 I HA 0.395 4.565 4.170 -0.000 0.000 0.290 302 I C -0.428 175.533 176.117 -0.260 0.000 1.032 302 I CA -0.813 60.353 61.300 -0.224 0.000 1.073 302 I CB 1.736 39.495 38.000 -0.403 0.000 1.251 302 I HN 0.227 nan 8.210 nan 0.000 0.426 303 L N 4.663 125.833 121.223 -0.088 0.000 2.357 303 L HA 0.413 4.753 4.340 -0.000 0.000 0.273 303 L C -0.071 176.803 176.870 0.006 0.000 1.080 303 L CA -0.462 54.358 54.840 -0.034 0.000 0.803 303 L CB 1.362 43.434 42.059 0.023 0.000 1.174 303 L HN 0.563 nan 8.230 nan 0.000 0.443 304 E N 2.471 122.638 120.200 -0.055 0.000 2.101 304 E HA 0.363 4.713 4.350 -0.000 0.000 0.260 304 E C -0.851 175.718 176.600 -0.052 0.000 0.897 304 E CA -0.424 55.858 56.400 -0.197 0.000 0.744 304 E CB 0.851 30.410 29.700 -0.235 0.000 1.140 304 E HN 0.392 nan 8.360 nan 0.000 0.419 305 L N 2.612 123.901 121.223 0.110 0.000 2.473 305 L HA 0.133 4.473 4.340 -0.000 0.000 0.268 305 L C 0.409 177.325 176.870 0.077 0.000 1.215 305 L CA -0.032 54.890 54.840 0.137 0.000 0.823 305 L CB 0.444 42.642 42.059 0.230 0.000 1.099 305 L HN 0.578 nan 8.230 nan 0.000 0.483 306 D N 2.610 123.051 120.400 0.067 0.000 2.441 306 D HA 0.311 4.950 4.640 -0.000 0.000 0.221 306 D C -0.583 175.759 176.300 0.069 0.000 1.156 306 D CA -0.097 53.931 54.000 0.047 0.000 0.896 306 D CB 0.194 41.015 40.800 0.036 0.000 1.028 306 D HN 0.198 nan 8.370 nan 0.000 0.509 307 L N 2.630 123.900 121.223 0.077 0.000 2.334 307 L HA 0.358 4.698 4.340 -0.000 0.000 0.277 307 L C 1.341 178.248 176.870 0.061 0.000 1.075 307 L CA -0.808 54.084 54.840 0.087 0.000 0.804 307 L CB 1.441 43.570 42.059 0.117 0.000 1.174 307 L HN 0.344 nan 8.230 nan 0.000 0.438 308 T N -0.815 113.775 114.554 0.059 0.000 2.788 308 T HA 0.200 4.550 4.350 -0.000 0.000 0.287 308 T C -1.917 172.808 174.700 0.042 0.000 1.007 308 T CA -1.500 60.628 62.100 0.046 0.000 1.005 308 T CB 1.113 70.009 68.868 0.047 0.000 1.012 308 T HN 0.329 nan 8.240 nan 0.000 0.530 309 P HA -0.074 nan 4.420 nan 0.000 0.215 309 P C 1.755 179.073 177.300 0.030 0.000 1.157 309 P CA 0.431 63.549 63.100 0.029 0.000 0.868 309 P CB -0.095 31.619 31.700 0.023 0.000 0.788 310 L N 0.375 121.616 121.223 0.030 0.000 2.012 310 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 310 L C 1.960 178.848 176.870 0.030 0.000 1.073 310 L CA 1.986 56.843 54.840 0.028 0.000 0.748 310 L CB -1.370 40.707 42.059 0.029 0.000 0.891 310 L HN -0.056 nan 8.230 nan 0.000 0.431 311 E N -0.961 119.262 120.200 0.039 0.000 2.153 311 E HA -0.250 4.100 4.350 -0.000 0.000 0.194 311 E C 2.162 178.789 176.600 0.045 0.000 0.988 311 E CA 1.277 57.701 56.400 0.041 0.000 0.811 311 E CB -0.137 29.596 29.700 0.056 0.000 0.746 311 E HN 0.665 nan 8.360 nan 0.000 0.466 312 Q N 0.595 120.425 119.800 0.051 0.000 2.119 312 Q HA -0.169 4.171 4.340 -0.000 0.000 0.201 312 Q C 2.120 178.144 176.000 0.039 0.000 0.972 312 Q CA 1.167 57.004 55.803 0.056 0.000 0.847 312 Q CB -0.051 28.718 28.738 0.051 0.000 0.903 312 Q HN 0.092 nan 8.270 nan 0.000 0.433 313 K N 0.938 121.355 120.400 0.029 0.000 2.062 313 K HA -0.110 4.210 4.320 -0.000 0.000 0.205 313 K C 1.940 178.550 176.600 0.016 0.000 1.051 313 K CA 0.740 57.040 56.287 0.021 0.000 0.941 313 K CB 0.009 32.520 32.500 0.018 0.000 0.719 313 K HN 0.128 nan 8.250 nan 0.000 0.440 314 L N 1.077 122.308 121.223 0.014 0.000 2.083 314 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 314 L C 2.484 179.354 176.870 -0.001 0.000 1.083 314 L CA 0.458 55.301 54.840 0.004 0.000 0.752 314 L CB -0.480 41.579 42.059 -0.000 0.000 0.899 314 L HN 0.245 nan 8.230 nan 0.000 0.433 315 L N 0.345 121.572 121.223 0.005 0.000 2.056 315 L HA -0.051 4.289 4.340 -0.000 0.000 0.207 315 L C 2.405 179.276 176.870 0.001 0.000 1.078 315 L CA 2.105 56.943 54.840 -0.004 0.000 0.749 315 L CB -1.232 40.833 42.059 0.010 0.000 0.901 315 L HN 0.136 nan 8.230 nan 0.000 0.433 316 G N -0.933 107.875 108.800 0.014 0.000 2.469 316 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.219 316 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.219 316 G C 1.422 176.326 174.900 0.006 0.000 1.150 316 G CA 0.978 46.086 45.100 0.013 0.000 0.763 316 G HN 0.581 nan 8.290 nan 0.000 0.561 317 E N 0.103 120.305 120.200 0.003 0.000 2.150 317 E HA -0.063 4.287 4.350 -0.000 0.000 0.193 317 E C 2.634 179.231 176.600 -0.005 0.000 0.985 317 E CA 0.865 57.266 56.400 0.001 0.000 0.814 317 E CB -0.095 29.605 29.700 0.001 0.000 0.752 317 E HN 0.435 nan 8.360 nan 0.000 0.466 318 S N 0.835 116.529 115.700 -0.010 0.000 2.371 318 S HA -0.094 4.376 4.470 -0.000 0.000 0.224 318 S C 2.014 176.607 174.600 -0.012 0.000 1.029 318 S CA 0.594 58.784 58.200 -0.017 0.000 0.978 318 S CB -0.131 63.052 63.200 -0.028 0.000 0.833 318 S HN 0.168 nan 8.310 nan 0.000 0.466 319 I N 2.198 122.763 120.570 -0.009 0.000 2.264 319 I HA -0.196 3.974 4.170 -0.000 0.000 0.248 319 I C 2.132 178.252 176.117 0.004 0.000 1.111 319 I CA 1.003 62.301 61.300 -0.002 0.000 1.382 319 I CB -0.436 37.564 38.000 0.000 0.000 1.060 319 I HN 0.336 nan 8.210 nan 0.000 0.418 320 N N 0.518 119.219 118.700 0.003 0.000 2.171 320 N HA -0.195 4.545 4.740 -0.000 0.000 0.184 320 N C 1.759 177.271 175.510 0.003 0.000 1.021 320 N CA 1.088 54.141 53.050 0.006 0.000 0.854 320 N CB -0.287 38.203 38.487 0.005 0.000 0.994 320 N HN 0.440 nan 8.380 nan 0.000 0.426 321 E N 0.858 121.057 120.200 -0.003 0.000 2.038 321 E HA -0.138 4.212 4.350 -0.000 0.000 0.195 321 E C 1.831 178.426 176.600 -0.009 0.000 1.000 321 E CA 1.087 57.481 56.400 -0.009 0.000 0.803 321 E CB 0.121 29.811 29.700 -0.016 0.000 0.750 321 E HN -0.018 nan 8.360 nan 0.000 0.448 322 V N 1.918 121.830 119.914 -0.004 0.000 2.287 322 V HA -0.301 3.819 4.120 -0.000 0.000 0.248 322 V C 2.116 178.219 176.094 0.015 0.000 1.053 322 V CA 2.002 64.306 62.300 0.005 0.000 1.027 322 V CB -0.655 31.180 31.823 0.020 0.000 0.646 322 V HN 0.346 nan 8.190 nan 0.000 0.447 323 N N -0.079 118.633 118.700 0.020 0.000 2.149 323 N HA -0.150 4.590 4.740 -0.000 0.000 0.188 323 N C 1.883 177.405 175.510 0.020 0.000 1.019 323 N CA 1.976 55.042 53.050 0.027 0.000 0.857 323 N CB -0.531 37.971 38.487 0.026 0.000 0.997 323 N HN 0.491 nan 8.380 nan 0.000 0.426 324 T N 1.660 116.220 114.554 0.010 0.000 2.708 324 T HA 0.019 4.369 4.350 -0.000 0.000 0.266 324 T C 2.113 176.812 174.700 -0.002 0.000 1.037 324 T CA 0.701 62.805 62.100 0.006 0.000 1.146 324 T CB -0.143 68.725 68.868 0.001 0.000 0.865 324 T HN 0.186 nan 8.240 nan 0.000 0.435 325 I N 0.967 121.526 120.570 -0.019 0.000 2.394 325 I HA -0.144 4.026 4.170 -0.000 0.000 0.251 325 I C 2.736 178.828 176.117 -0.042 0.000 1.136 325 I CA 0.827 62.098 61.300 -0.049 0.000 1.425 325 I CB -0.340 37.618 38.000 -0.070 0.000 1.079 325 I HN 0.231 nan 8.210 nan 0.000 0.425 326 S N 0.772 116.466 115.700 -0.009 0.000 2.383 326 S HA -0.156 4.313 4.470 -0.000 0.000 0.227 326 S C 2.019 176.635 174.600 0.027 0.000 1.026 326 S CA 1.305 59.513 58.200 0.013 0.000 0.981 326 S CB -0.035 63.191 63.200 0.043 0.000 0.818 326 S HN 0.346 nan 8.310 nan 0.000 0.472 327 K N 0.421 120.838 120.400 0.030 0.000 2.057 327 K HA 0.006 4.326 4.320 -0.000 0.000 0.206 327 K C 2.046 178.677 176.600 0.051 0.000 1.050 327 K CA 1.256 57.567 56.287 0.041 0.000 0.935 327 K CB -0.397 32.125 32.500 0.036 0.000 0.715 327 K HN 0.220 nan 8.250 nan 0.000 0.439 328 V N 1.984 121.924 119.914 0.044 0.000 2.252 328 V HA -0.273 3.847 4.120 -0.000 0.000 0.249 328 V C 2.246 178.426 176.094 0.143 0.000 1.056 328 V CA 1.693 64.043 62.300 0.084 0.000 1.022 328 V CB -0.443 31.401 31.823 0.035 0.000 0.641 328 V HN 0.269 nan 8.190 nan 0.000 0.445 329 L N 0.386 121.645 121.223 0.060 0.000 2.042 329 L HA -0.192 4.147 4.340 -0.000 0.000 0.210 329 L C 2.061 178.995 176.870 0.107 0.000 1.076 329 L CA 2.064 56.953 54.840 0.082 0.000 0.749 329 L CB -1.027 41.001 42.059 -0.051 0.000 0.893 329 L HN 0.328 nan 8.230 nan 0.000 0.432 330 D N -0.158 120.288 120.400 0.076 0.000 2.265 330 D HA -0.130 4.509 4.640 -0.000 0.000 0.208 330 D C 0.695 177.036 176.300 0.069 0.000 0.977 330 D CA 0.959 55.001 54.000 0.070 0.000 0.871 330 D CB -0.152 40.684 40.800 0.061 0.000 0.925 330 D HN 0.457 nan 8.370 nan 0.000 0.485 331 N N 0.304 119.055 118.700 0.086 0.000 2.538 331 N HA 0.258 4.998 4.740 -0.000 0.000 0.291 331 N C -0.407 175.138 175.510 0.058 0.000 1.323 331 N CA -0.114 52.973 53.050 0.062 0.000 0.934 331 N CB 0.954 39.473 38.487 0.055 0.000 1.255 331 N HN -0.018 nan 8.380 nan 0.000 0.509 332 A N 1.570 124.435 122.820 0.076 0.000 2.332 332 A HA 0.513 4.833 4.320 -0.000 0.000 0.258 332 A C -1.159 176.333 177.584 -0.153 0.000 1.087 332 A CA -0.749 51.258 52.037 -0.050 0.000 0.802 332 A CB -0.121 18.947 19.000 0.113 0.000 1.042 332 A HN 0.150 nan 8.150 nan 0.000 0.489 333 P HA 0.000 nan 4.420 nan 0.000 0.216 333 P CA 0.000 62.980 63.100 -0.201 0.000 0.800 333 P CB 0.000 31.541 31.700 -0.265 0.000 0.726