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 2afh_1_F DATA FIRST_RESID 1 DATA SEQUENCE AMRQCAIYGK GGIGKSTTTQ NLVAALAEMG KKVMIVGCDP KADSTRLILH DATA SEQUENCE SKAQNTIMEM AAEAGTVEDL ELEDVLKAGY GGVKCVESGG PEPGVGCAGR DATA SEQUENCE GVITAINFLE EEGAYEDDLD FVFYDVLGDV VCGGFAMPIR ENKAQEIYIV DATA SEQUENCE CSGEMMAMYA ANNISKGIVK YANSGSVRLG GLICNSRNTD REDELIIALA DATA SEQUENCE NKLGTQMIHF VPRDNVVQRA EIRRMTVIEY DPKAKQADEY RALARKVVDN DATA SEQUENCE KLLVIPNPIT MDELEELLME FGIMEVEDES IVGKTA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.494 177.584 -0.150 0.000 1.274 1 A CA 0.000 51.982 52.037 -0.091 0.000 0.836 1 A CB 0.000 18.955 19.000 -0.074 0.000 0.831 2 M N 2.155 121.671 119.600 -0.139 0.000 2.408 2 M HA -0.045 4.435 4.480 -0.000 0.000 0.444 2 M C -0.360 175.825 176.300 -0.191 0.000 1.600 2 M CA 0.833 56.032 55.300 -0.169 0.000 0.884 2 M CB -0.185 32.379 32.600 -0.060 0.000 2.081 2 M HN 0.425 nan 8.290 nan 0.000 0.510 3 R N 3.955 124.247 120.500 -0.346 0.000 2.312 3 R HA 0.277 4.617 4.340 -0.000 0.000 0.311 3 R C -0.671 175.564 176.300 -0.109 0.000 1.004 3 R CA -0.703 55.257 56.100 -0.233 0.000 0.902 3 R CB 1.140 31.255 30.300 -0.309 0.000 1.073 3 R HN 0.561 nan 8.270 nan 0.000 0.457 4 Q N 2.874 122.666 119.800 -0.014 0.000 2.360 4 Q HA 0.262 4.602 4.340 -0.000 0.000 0.254 4 Q C -0.755 175.284 176.000 0.065 0.000 0.975 4 Q CA -0.171 55.674 55.803 0.070 0.000 0.912 4 Q CB 1.632 30.459 28.738 0.149 0.000 1.212 4 Q HN 0.648 nan 8.270 nan 0.000 0.452 5 C N 1.256 120.514 119.300 -0.069 0.000 2.529 5 C HA 0.944 5.404 4.460 -0.000 0.000 0.329 5 C C 0.077 175.179 174.990 0.187 0.000 1.194 5 C CA -0.860 58.143 59.018 -0.025 0.000 1.779 5 C CB 1.531 29.063 27.740 -0.347 0.000 2.322 5 C HN 0.830 nan 8.230 nan 0.000 0.500 6 A N 2.252 125.265 122.820 0.322 0.000 2.356 6 A HA 0.798 5.118 4.320 -0.000 0.000 0.310 6 A C -0.981 176.846 177.584 0.405 0.000 1.075 6 A CA -0.273 51.995 52.037 0.386 0.000 0.746 6 A CB 0.460 19.700 19.000 0.400 0.000 1.221 6 A HN 0.696 nan 8.150 nan 0.000 0.443 7 I N 2.805 123.562 120.570 0.311 0.000 2.307 7 I HA 0.286 4.456 4.170 -0.000 0.000 0.289 7 I C -0.881 175.321 176.117 0.142 0.000 1.021 7 I CA -0.495 60.977 61.300 0.287 0.000 1.224 7 I CB -0.175 37.961 38.000 0.227 0.000 1.376 7 I HN 0.567 nan 8.210 nan 0.000 0.470 8 Y N 3.688 124.072 120.300 0.140 0.000 2.387 8 Y HA 0.767 5.317 4.550 -0.000 0.000 0.336 8 Y C 0.827 176.763 175.900 0.061 0.000 1.067 8 Y CA -0.202 57.949 58.100 0.086 0.000 1.114 8 Y CB 2.345 40.847 38.460 0.070 0.000 1.208 8 Y HN 0.697 nan 8.280 nan 0.000 0.458 9 G N 2.101 111.012 108.800 0.185 0.000 2.387 9 G HA2 0.302 4.262 3.960 -0.000 0.000 0.294 9 G HA3 0.302 4.262 3.960 -0.000 0.000 0.294 9 G C -1.919 173.013 174.900 0.053 0.000 1.509 9 G CA -1.329 43.837 45.100 0.110 0.000 0.806 9 G HN 0.584 nan 8.290 nan 0.000 0.546 10 K N -0.155 120.271 120.400 0.044 0.000 2.276 10 K HA 0.569 4.889 4.320 -0.000 0.000 0.259 10 K C 0.905 177.503 176.600 -0.003 0.000 1.001 10 K CA 0.469 56.769 56.287 0.021 0.000 0.927 10 K CB 0.526 33.048 32.500 0.036 0.000 0.969 10 K HN 0.842 nan 8.250 nan 0.000 0.490 11 G N -0.308 108.480 108.800 -0.020 0.000 2.528 11 G HA2 0.425 4.385 3.960 -0.000 0.000 0.289 11 G HA3 0.425 4.385 3.960 -0.000 0.000 0.289 11 G C 0.450 175.340 174.900 -0.016 0.000 1.192 11 G CA -0.542 44.541 45.100 -0.027 0.000 0.921 11 G HN 1.183 nan 8.290 nan 0.000 0.512 12 G N -0.942 107.847 108.800 -0.018 0.000 2.153 12 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.252 12 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.252 12 G C 0.686 175.578 174.900 -0.013 0.000 0.994 12 G CA 0.914 46.005 45.100 -0.015 0.000 0.698 12 G HN 1.745 nan 8.290 nan 0.000 0.521 13 I N -4.532 116.030 120.570 -0.013 0.000 3.817 13 I HA 0.586 4.756 4.170 -0.000 0.000 0.325 13 I C 1.340 177.447 176.117 -0.017 0.000 1.550 13 I CA 0.211 61.503 61.300 -0.014 0.000 1.100 13 I CB 0.473 38.468 38.000 -0.008 0.000 1.216 13 I HN 1.075 nan 8.210 nan 0.000 0.481 14 G N 2.509 111.298 108.800 -0.019 0.000 2.148 14 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.254 14 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.254 14 G C 0.936 175.824 174.900 -0.020 0.000 0.981 14 G CA 0.699 45.786 45.100 -0.020 0.000 0.670 14 G HN 0.595 nan 8.290 nan 0.000 0.528 15 K N 0.472 120.863 120.400 -0.015 0.000 2.074 15 K HA -0.108 4.212 4.320 -0.000 0.000 0.209 15 K C 2.545 179.128 176.600 -0.029 0.000 1.048 15 K CA 2.077 58.359 56.287 -0.009 0.000 0.926 15 K CB -0.323 32.178 32.500 0.003 0.000 0.713 15 K HN 0.373 nan 8.250 nan 0.000 0.444 16 S N -0.095 115.582 115.700 -0.038 0.000 2.402 16 S HA -0.084 4.386 4.470 -0.000 0.000 0.229 16 S C 1.808 176.357 174.600 -0.085 0.000 1.021 16 S CA 1.558 59.727 58.200 -0.053 0.000 0.974 16 S CB -0.179 62.995 63.200 -0.044 0.000 0.800 16 S HN 0.440 nan 8.310 nan 0.000 0.484 17 T N 1.781 116.284 114.554 -0.084 0.000 2.777 17 T HA -0.065 4.285 4.350 -0.000 0.000 0.266 17 T C 2.062 176.644 174.700 -0.196 0.000 1.040 17 T CA 1.560 63.586 62.100 -0.123 0.000 1.141 17 T CB -0.562 68.258 68.868 -0.080 0.000 0.868 17 T HN 0.386 nan 8.240 nan 0.000 0.444 18 T N 1.723 116.203 114.554 -0.123 0.000 2.788 18 T HA -0.095 4.255 4.350 -0.000 0.000 0.268 18 T C 2.236 176.809 174.700 -0.212 0.000 1.044 18 T CA 1.501 63.526 62.100 -0.124 0.000 1.139 18 T CB -0.543 68.328 68.868 0.005 0.000 0.867 18 T HN 0.393 nan 8.240 nan 0.000 0.454 19 T N 2.039 116.492 114.554 -0.168 0.000 2.777 19 T HA -0.084 4.266 4.350 -0.000 0.000 0.266 19 T C 2.114 176.648 174.700 -0.277 0.000 1.040 19 T CA 1.061 63.039 62.100 -0.204 0.000 1.141 19 T CB -0.223 68.580 68.868 -0.108 0.000 0.868 19 T HN 0.447 nan 8.240 nan 0.000 0.444 20 Q N 0.556 120.214 119.800 -0.236 0.000 2.230 20 Q HA 0.005 4.345 4.340 -0.000 0.000 0.202 20 Q C 2.012 177.825 176.000 -0.312 0.000 0.963 20 Q CA 1.015 56.680 55.803 -0.230 0.000 0.866 20 Q CB -0.106 28.532 28.738 -0.167 0.000 0.931 20 Q HN 0.519 nan 8.270 nan 0.000 0.452 21 N N -0.060 118.357 118.700 -0.471 0.000 2.354 21 N HA -0.092 4.648 4.740 -0.000 0.000 0.179 21 N C 1.384 176.600 175.510 -0.491 0.000 1.021 21 N CA 0.303 52.954 53.050 -0.666 0.000 0.887 21 N CB 0.101 37.649 38.487 -1.565 0.000 0.974 21 N HN 0.100 nan 8.380 nan 0.000 0.437 22 L N 0.261 121.224 121.223 -0.433 0.000 2.056 22 L HA 0.026 4.366 4.340 -0.000 0.000 0.207 22 L C 1.652 178.279 176.870 -0.404 0.000 1.078 22 L CA 1.481 56.101 54.840 -0.366 0.000 0.749 22 L CB -0.677 41.125 42.059 -0.428 0.000 0.901 22 L HN -0.052 nan 8.230 nan 0.000 0.433 23 V N 0.463 120.113 119.914 -0.440 0.000 2.358 23 V HA -0.225 3.894 4.120 -0.000 0.000 0.246 23 V C 2.870 178.875 176.094 -0.150 0.000 1.047 23 V CA 1.545 63.633 62.300 -0.352 0.000 1.035 23 V CB -1.223 30.421 31.823 -0.298 0.000 0.658 23 V HN 0.626 nan 8.190 nan 0.000 0.452 24 A N -0.154 122.607 122.820 -0.099 0.000 1.930 24 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 24 A C 2.393 180.036 177.584 0.098 0.000 1.175 24 A CA 1.918 54.009 52.037 0.091 0.000 0.627 24 A CB -0.646 18.322 19.000 -0.054 0.000 0.815 24 A HN 0.556 nan 8.150 nan 0.000 0.443 25 A N -0.279 122.519 122.820 -0.037 0.000 1.930 25 A HA 0.022 4.342 4.320 -0.000 0.000 0.217 25 A C 2.132 179.697 177.584 -0.032 0.000 1.175 25 A CA 1.390 53.416 52.037 -0.017 0.000 0.627 25 A CB -0.534 18.439 19.000 -0.045 0.000 0.815 25 A HN 0.461 nan 8.150 nan 0.000 0.443 26 L N -0.812 120.352 121.223 -0.098 0.000 2.093 26 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 26 L C 3.045 179.904 176.870 -0.020 0.000 1.085 26 L CA 0.991 55.773 54.840 -0.097 0.000 0.755 26 L CB -0.479 41.454 42.059 -0.209 0.000 0.904 26 L HN 0.413 nan 8.230 nan 0.000 0.435 27 A N -0.457 122.359 122.820 -0.007 0.000 1.930 27 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 27 A C 2.289 179.860 177.584 -0.020 0.000 1.175 27 A CA 1.603 53.630 52.037 -0.017 0.000 0.627 27 A CB -0.458 18.508 19.000 -0.056 0.000 0.815 27 A HN 0.445 nan 8.150 nan 0.000 0.443 28 E N 0.056 120.282 120.200 0.043 0.000 2.110 28 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 28 E C 1.902 178.519 176.600 0.028 0.000 0.988 28 E CA 1.582 58.020 56.400 0.063 0.000 0.804 28 E CB -0.193 29.586 29.700 0.133 0.000 0.745 28 E HN 0.821 nan 8.360 nan 0.000 0.458 29 M N -2.549 117.064 119.600 0.022 0.000 2.568 29 M HA 0.295 4.775 4.480 -0.000 0.000 0.226 29 M C 1.013 177.327 176.300 0.024 0.000 1.148 29 M CA 1.031 56.343 55.300 0.020 0.000 1.007 29 M CB 0.724 33.334 32.600 0.016 0.000 1.651 29 M HN 0.127 nan 8.290 nan 0.000 0.488 30 G N 0.658 109.468 108.800 0.017 0.000 2.176 30 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.232 30 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.232 30 G C -0.202 174.725 174.900 0.044 0.000 0.986 30 G CA -0.336 44.777 45.100 0.021 0.000 0.643 30 G HN 0.426 nan 8.290 nan 0.000 0.522 31 K N 0.197 120.639 120.400 0.070 0.000 2.154 31 K HA 0.560 4.880 4.320 -0.000 0.000 0.264 31 K C 0.060 176.724 176.600 0.107 0.000 1.008 31 K CA -0.586 55.783 56.287 0.136 0.000 0.937 31 K CB 1.206 33.850 32.500 0.240 0.000 1.002 31 K HN 0.127 nan 8.250 nan 0.000 0.469 32 K N 1.089 121.565 120.400 0.127 0.000 2.234 32 K HA 0.329 4.649 4.320 -0.000 0.000 0.277 32 K C -1.021 175.662 176.600 0.137 0.000 1.038 32 K CA -0.384 55.952 56.287 0.081 0.000 0.888 32 K CB 0.810 33.339 32.500 0.049 0.000 1.091 32 K HN 0.283 nan 8.250 nan 0.000 0.467 33 V N 4.202 124.177 119.914 0.102 0.000 2.962 33 V HA 0.540 4.660 4.120 -0.000 0.000 0.313 33 V C -0.763 175.368 176.094 0.062 0.000 1.099 33 V CA -1.043 61.344 62.300 0.145 0.000 0.971 33 V CB 2.014 33.933 31.823 0.161 0.000 1.028 33 V HN 0.818 nan 8.190 nan 0.000 0.430 34 M N 3.849 123.483 119.600 0.056 0.000 2.326 34 M HA 0.677 5.157 4.480 -0.000 0.000 0.306 34 M C -1.975 174.310 176.300 -0.026 0.000 1.054 34 M CA -0.418 54.860 55.300 -0.037 0.000 0.922 34 M CB 1.788 34.301 32.600 -0.146 0.000 1.632 34 M HN 0.601 nan 8.290 nan 0.000 0.436 35 I N 5.049 125.597 120.570 -0.037 0.000 2.378 35 I HA 0.436 4.606 4.170 -0.000 0.000 0.291 35 I C -0.995 175.090 176.117 -0.052 0.000 0.992 35 I CA -0.968 60.317 61.300 -0.024 0.000 1.154 35 I CB 1.818 39.809 38.000 -0.015 0.000 1.315 35 I HN 0.378 nan 8.210 nan 0.000 0.448 36 V N 5.458 125.329 119.914 -0.071 0.000 2.350 36 V HA 0.420 4.540 4.120 -0.000 0.000 0.285 36 V C 0.661 176.802 176.094 0.078 0.000 1.014 36 V CA -0.622 61.678 62.300 0.001 0.000 0.831 36 V CB 1.373 33.212 31.823 0.028 0.000 1.000 36 V HN 0.897 nan 8.190 nan 0.000 0.433 37 G N 2.663 111.502 108.800 0.065 0.000 2.380 37 G HA2 0.337 4.297 3.960 -0.000 0.000 0.262 37 G HA3 0.337 4.297 3.960 -0.000 0.000 0.262 37 G C 0.227 175.185 174.900 0.096 0.000 1.243 37 G CA -0.132 45.008 45.100 0.065 0.000 0.865 37 G HN 0.837 nan 8.290 nan 0.000 0.513 38 C N 2.653 122.012 119.300 0.098 0.000 2.859 38 C HA 0.310 4.770 4.460 -0.000 0.000 0.256 38 C C 0.170 175.243 174.990 0.138 0.000 1.660 38 C CA -1.022 58.069 59.018 0.121 0.000 1.755 38 C CB -1.109 26.708 27.740 0.128 0.000 3.127 38 C HN 0.702 nan 8.230 nan 0.000 0.494 39 D N 1.287 121.742 120.400 0.092 0.000 2.256 39 D HA 0.270 4.910 4.640 -0.000 0.000 0.246 39 D C -1.870 174.487 176.300 0.094 0.000 1.042 39 D CA -1.339 52.706 54.000 0.075 0.000 0.841 39 D CB 2.657 43.462 40.800 0.007 0.000 1.223 39 D HN -0.055 nan 8.370 nan 0.000 0.470 40 P HA -0.082 nan 4.420 nan 0.000 0.222 40 P C 0.683 178.017 177.300 0.056 0.000 1.147 40 P CA 1.130 64.295 63.100 0.109 0.000 0.790 40 P CB 0.299 32.089 31.700 0.149 0.000 0.780 41 K N -0.459 119.963 120.400 0.036 0.000 2.366 41 K HA 0.254 4.574 4.320 -0.000 0.000 0.198 41 K C 0.915 177.523 176.600 0.014 0.000 1.044 41 K CA 0.618 56.916 56.287 0.017 0.000 0.973 41 K CB -0.378 32.123 32.500 0.003 0.000 0.767 41 K HN -0.066 nan 8.250 nan 0.000 0.475 42 A N 3.351 126.183 122.820 0.020 0.000 2.362 42 A HA -0.170 4.150 4.320 -0.000 0.000 0.290 42 A C -0.434 177.152 177.584 0.004 0.000 1.441 42 A CA 1.264 53.311 52.037 0.015 0.000 0.743 42 A CB -1.921 17.087 19.000 0.014 0.000 1.125 42 A HN 0.700 nan 8.150 nan 0.000 0.378 43 D N -1.689 118.711 120.400 -0.001 0.000 2.908 43 D HA 0.422 5.062 4.640 -0.000 0.000 0.361 43 D C 0.503 176.793 176.300 -0.017 0.000 1.416 43 D CA 0.374 54.368 54.000 -0.010 0.000 0.796 43 D CB -0.072 40.720 40.800 -0.014 0.000 1.185 43 D HN 0.101 nan 8.370 nan 0.000 0.451 44 S N -0.748 114.945 115.700 -0.011 0.000 2.540 44 S HA 0.052 4.522 4.470 -0.000 0.000 0.218 44 S C 1.362 175.947 174.600 -0.025 0.000 0.977 44 S CA 0.570 58.760 58.200 -0.018 0.000 0.918 44 S CB 0.376 63.574 63.200 -0.003 0.000 0.806 44 S HN 0.599 nan 8.310 nan 0.000 0.496 45 T N -1.025 113.517 114.554 -0.020 0.000 3.087 45 T HA 0.195 4.545 4.350 -0.000 0.000 0.283 45 T C 1.419 176.109 174.700 -0.017 0.000 0.956 45 T CA -0.518 61.569 62.100 -0.022 0.000 0.894 45 T CB 0.079 68.937 68.868 -0.017 0.000 1.160 45 T HN 0.143 nan 8.240 nan 0.000 0.532 46 R N 1.500 121.992 120.500 -0.013 0.000 2.117 46 R HA 0.047 4.387 4.340 -0.000 0.000 0.243 46 R C 1.960 178.273 176.300 0.022 0.000 1.143 46 R CA 1.242 57.343 56.100 0.001 0.000 0.968 46 R CB -1.001 29.296 30.300 -0.005 0.000 0.863 46 R HN 0.393 nan 8.270 nan 0.000 0.444 47 L N 0.530 121.753 121.223 0.000 0.000 2.141 47 L HA -0.093 4.247 4.340 -0.000 0.000 0.209 47 L C 2.351 179.262 176.870 0.067 0.000 1.094 47 L CA 0.619 55.468 54.840 0.015 0.000 0.763 47 L CB -0.325 41.699 42.059 -0.059 0.000 0.908 47 L HN 0.098 nan 8.230 nan 0.000 0.437 48 I N -0.195 120.384 120.570 0.016 0.000 2.500 48 I HA -0.149 4.021 4.170 -0.000 0.000 0.252 48 I C 2.160 178.232 176.117 -0.075 0.000 1.142 48 I CA 1.442 62.749 61.300 0.012 0.000 1.451 48 I CB -0.450 37.552 38.000 0.002 0.000 1.093 48 I HN 0.261 nan 8.210 nan 0.000 0.430 49 L N -0.887 120.297 121.223 -0.064 0.000 2.585 49 L HA 0.121 4.461 4.340 -0.000 0.000 0.226 49 L C 0.327 177.146 176.870 -0.086 0.000 1.113 49 L CA 0.158 54.925 54.840 -0.121 0.000 0.876 49 L CB -0.456 41.574 42.059 -0.048 0.000 1.072 49 L HN 0.344 nan 8.230 nan 0.000 0.468 50 H N -0.259 118.810 119.070 -0.002 0.000 2.839 50 H HA -0.143 4.413 4.556 -0.000 0.000 0.298 50 H C 0.392 175.715 175.328 -0.009 0.000 1.224 50 H CA 0.036 56.079 56.048 -0.008 0.000 1.144 50 H CB -1.346 28.419 29.762 0.006 0.000 1.372 50 H HN 0.510 nan 8.280 nan 0.000 0.408 51 S N -0.898 114.854 115.700 0.087 0.000 2.638 51 S HA 0.475 4.945 4.470 -0.000 0.000 0.302 51 S C 0.827 175.440 174.600 0.021 0.000 1.096 51 S CA -0.985 57.241 58.200 0.043 0.000 0.953 51 S CB 3.167 66.380 63.200 0.021 0.000 1.107 51 S HN 0.291 nan 8.310 nan 0.000 0.503 52 K N -0.031 120.376 120.400 0.012 0.000 2.305 52 K HA 0.411 4.731 4.320 -0.000 0.000 0.199 52 K C 0.053 176.652 176.600 -0.000 0.000 1.047 52 K CA 0.744 57.032 56.287 0.003 0.000 0.976 52 K CB 0.280 32.781 32.500 0.001 0.000 0.765 52 K HN 0.859 nan 8.250 nan 0.000 0.474 53 A N 1.045 123.866 122.820 0.001 0.000 2.483 53 A HA 0.083 4.403 4.320 -0.000 0.000 0.315 53 A C -1.551 176.032 177.584 -0.002 0.000 1.027 53 A CA -0.727 51.310 52.037 -0.001 0.000 0.996 53 A CB 0.623 19.622 19.000 -0.002 0.000 1.288 53 A HN 0.141 nan 8.150 nan 0.000 0.371 54 Q N 1.930 121.728 119.800 -0.003 0.000 2.267 54 Q HA 0.253 4.593 4.340 -0.000 0.000 0.255 54 Q C -0.040 175.956 176.000 -0.006 0.000 0.923 54 Q CA -0.358 55.443 55.803 -0.004 0.000 0.925 54 Q CB 0.429 29.164 28.738 -0.005 0.000 1.195 54 Q HN 0.798 nan 8.270 nan 0.000 0.417 55 N N 2.033 120.728 118.700 -0.008 0.000 2.357 55 N HA -0.039 4.701 4.740 -0.000 0.000 0.257 55 N C -0.242 175.257 175.510 -0.019 0.000 1.250 55 N CA 0.369 53.411 53.050 -0.014 0.000 0.862 55 N CB 0.574 39.051 38.487 -0.016 0.000 1.066 55 N HN 0.571 nan 8.380 nan 0.000 0.468 56 T N -0.630 113.910 114.554 -0.023 0.000 2.902 56 T HA 0.328 4.678 4.350 -0.000 0.000 0.280 56 T C 1.362 176.026 174.700 -0.061 0.000 0.992 56 T CA -0.772 61.312 62.100 -0.028 0.000 1.015 56 T CB 0.836 69.695 68.868 -0.016 0.000 1.044 56 T HN 0.319 nan 8.240 nan 0.000 0.520 57 I N 0.395 120.918 120.570 -0.079 0.000 2.315 57 I HA -0.083 4.087 4.170 -0.000 0.000 0.248 57 I C 2.517 178.547 176.117 -0.146 0.000 1.117 57 I CA 1.008 62.209 61.300 -0.166 0.000 1.404 57 I CB -0.321 37.560 38.000 -0.198 0.000 1.071 57 I HN 0.581 nan 8.210 nan 0.000 0.419 58 M N 0.634 120.183 119.600 -0.085 0.000 2.159 58 M HA -0.200 4.280 4.480 -0.000 0.000 0.263 58 M C 2.035 178.299 176.300 -0.060 0.000 1.063 58 M CA 1.823 57.083 55.300 -0.067 0.000 1.110 58 M CB -0.423 32.155 32.600 -0.037 0.000 1.374 58 M HN 0.096 nan 8.290 nan 0.000 0.411 59 E N -0.875 119.294 120.200 -0.051 0.000 2.051 59 E HA -0.223 4.127 4.350 -0.000 0.000 0.192 59 E C 1.950 178.520 176.600 -0.051 0.000 0.991 59 E CA 1.729 58.105 56.400 -0.040 0.000 0.799 59 E CB -0.170 29.511 29.700 -0.031 0.000 0.748 59 E HN 0.510 nan 8.360 nan 0.000 0.449 60 M N -0.017 119.541 119.600 -0.070 0.000 2.200 60 M HA -0.071 4.409 4.480 -0.000 0.000 0.265 60 M C 2.434 178.682 176.300 -0.087 0.000 1.066 60 M CA 1.101 56.356 55.300 -0.076 0.000 1.127 60 M CB -0.081 32.464 32.600 -0.092 0.000 1.379 60 M HN 0.104 nan 8.290 nan 0.000 0.420 61 A N 0.638 123.389 122.820 -0.115 0.000 1.933 61 A HA -0.013 4.307 4.320 -0.000 0.000 0.218 61 A C 2.377 179.924 177.584 -0.061 0.000 1.175 61 A CA 1.781 53.754 52.037 -0.107 0.000 0.628 61 A CB -0.798 18.125 19.000 -0.128 0.000 0.814 61 A HN 0.485 nan 8.150 nan 0.000 0.444 62 A N -0.104 122.686 122.820 -0.050 0.000 2.015 62 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 62 A C 1.828 179.397 177.584 -0.026 0.000 1.163 62 A CA 1.516 53.534 52.037 -0.033 0.000 0.646 62 A CB -0.408 18.575 19.000 -0.028 0.000 0.806 62 A HN 0.661 nan 8.150 nan 0.000 0.448 63 E N -0.197 119.986 120.200 -0.029 0.000 2.285 63 E HA 0.215 4.565 4.350 -0.000 0.000 0.194 63 E C 0.917 177.506 176.600 -0.018 0.000 0.997 63 E CA 0.265 56.653 56.400 -0.021 0.000 0.845 63 E CB -0.066 29.621 29.700 -0.022 0.000 0.782 63 E HN 0.605 nan 8.360 nan 0.000 0.491 64 A N 0.353 123.160 122.820 -0.022 0.000 2.264 64 A HA 0.517 4.837 4.320 -0.000 0.000 0.304 64 A C 1.331 178.910 177.584 -0.008 0.000 1.100 64 A CA 0.060 52.089 52.037 -0.014 0.000 0.839 64 A CB 0.798 19.787 19.000 -0.017 0.000 1.121 64 A HN 0.164 nan 8.150 nan 0.000 0.496 65 G N -0.479 108.321 108.800 0.000 0.000 2.404 65 G HA2 0.234 4.194 3.960 -0.000 0.000 0.215 65 G HA3 0.234 4.194 3.960 -0.000 0.000 0.215 65 G C 0.743 175.647 174.900 0.007 0.000 1.174 65 G CA 1.714 46.816 45.100 0.004 0.000 0.780 65 G HN 1.473 nan 8.290 nan 0.000 0.537 66 T N -4.602 109.960 114.554 0.013 0.000 2.883 66 T HA 0.427 4.777 4.350 -0.000 0.000 0.301 66 T C 0.699 175.417 174.700 0.029 0.000 1.158 66 T CA -0.023 62.090 62.100 0.023 0.000 1.007 66 T CB 1.874 70.762 68.868 0.034 0.000 1.186 66 T HN 0.085 nan 8.240 nan 0.000 0.499 67 V N 1.411 121.348 119.914 0.039 0.000 2.490 67 V HA -0.112 4.008 4.120 -0.000 0.000 0.250 67 V C 2.395 178.588 176.094 0.165 0.000 1.061 67 V CA 2.359 64.682 62.300 0.038 0.000 1.064 67 V CB -0.829 31.025 31.823 0.053 0.000 0.670 67 V HN 0.940 nan 8.190 nan 0.000 0.461 68 E N -0.822 119.489 120.200 0.185 0.000 2.401 68 E HA -0.216 4.134 4.350 -0.000 0.000 0.199 68 E C 1.478 178.175 176.600 0.161 0.000 1.023 68 E CA 1.029 57.554 56.400 0.209 0.000 0.859 68 E CB -0.543 29.225 29.700 0.113 0.000 0.780 68 E HN 0.611 nan 8.360 nan 0.000 0.523 69 D N 0.932 121.396 120.400 0.107 0.000 2.269 69 D HA 0.023 4.663 4.640 -0.000 0.000 0.208 69 D C 0.881 177.232 176.300 0.084 0.000 0.963 69 D CA 0.347 54.390 54.000 0.071 0.000 0.864 69 D CB 0.136 40.958 40.800 0.036 0.000 0.936 69 D HN 0.212 nan 8.370 nan 0.000 0.505 70 L N 0.964 122.254 121.223 0.111 0.000 2.452 70 L HA 0.203 4.543 4.340 -0.000 0.000 0.267 70 L C 0.546 177.563 176.870 0.246 0.000 1.188 70 L CA 0.079 54.979 54.840 0.101 0.000 0.821 70 L CB 0.610 42.606 42.059 -0.105 0.000 1.102 70 L HN -0.224 nan 8.230 nan 0.000 0.470 71 E N 0.736 121.047 120.200 0.184 0.000 2.158 71 E HA 0.121 4.471 4.350 -0.000 0.000 0.271 71 E C 0.412 177.139 176.600 0.211 0.000 0.911 71 E CA -0.644 55.864 56.400 0.179 0.000 0.767 71 E CB 1.954 31.708 29.700 0.090 0.000 1.120 71 E HN 0.410 nan 8.360 nan 0.000 0.405 72 L N 4.109 125.456 121.223 0.207 0.000 2.064 72 L HA -0.297 4.043 4.340 -0.000 0.000 0.216 72 L C 2.045 178.980 176.870 0.108 0.000 1.077 72 L CA 2.252 57.196 54.840 0.174 0.000 0.766 72 L CB -0.345 41.740 42.059 0.043 0.000 0.890 72 L HN 0.793 nan 8.230 nan 0.000 0.435 73 E N -0.751 119.489 120.200 0.067 0.000 2.147 73 E HA -0.304 4.046 4.350 -0.000 0.000 0.199 73 E C 1.393 178.015 176.600 0.036 0.000 1.005 73 E CA 2.063 58.486 56.400 0.039 0.000 0.810 73 E CB -0.186 29.531 29.700 0.028 0.000 0.736 73 E HN 0.729 nan 8.360 nan 0.000 0.460 74 D N -0.819 119.609 120.400 0.047 0.000 2.305 74 D HA -0.036 4.604 4.640 -0.000 0.000 0.206 74 D C 1.750 178.064 176.300 0.024 0.000 0.974 74 D CA 0.395 54.411 54.000 0.027 0.000 0.871 74 D CB 0.511 41.322 40.800 0.019 0.000 0.947 74 D HN 0.050 nan 8.370 nan 0.000 0.516 75 V N 0.373 120.318 119.914 0.051 0.000 2.426 75 V HA 0.078 4.198 4.120 -0.000 0.000 0.242 75 V C 0.576 176.697 176.094 0.045 0.000 1.036 75 V CA 0.365 62.696 62.300 0.051 0.000 1.044 75 V CB 0.074 31.972 31.823 0.126 0.000 0.688 75 V HN 0.136 nan 8.190 nan 0.000 0.462 76 L N 1.863 123.116 121.223 0.050 0.000 2.265 76 L HA 0.471 4.811 4.340 -0.000 0.000 0.288 76 L C -0.407 176.463 176.870 -0.001 0.000 1.058 76 L CA 0.277 55.127 54.840 0.017 0.000 0.809 76 L CB 0.513 42.576 42.059 0.007 0.000 1.179 76 L HN -0.006 nan 8.230 nan 0.000 0.429 77 K N 4.576 124.968 120.400 -0.013 0.000 2.397 77 K HA 0.673 4.993 4.320 -0.000 0.000 0.253 77 K C -0.894 175.685 176.600 -0.034 0.000 0.932 77 K CA -0.559 55.715 56.287 -0.021 0.000 0.795 77 K CB 1.978 34.466 32.500 -0.020 0.000 1.159 77 K HN 0.621 nan 8.250 nan 0.000 0.424 78 A N 1.894 124.690 122.820 -0.039 0.000 2.328 78 A HA 0.704 5.024 4.320 -0.000 0.000 0.284 78 A C 0.518 178.063 177.584 -0.065 0.000 1.160 78 A CA 0.235 52.241 52.037 -0.051 0.000 0.818 78 A CB 0.554 19.524 19.000 -0.050 0.000 1.087 78 A HN 0.734 nan 8.150 nan 0.000 0.504 79 G N -0.126 108.631 108.800 -0.071 0.000 3.264 79 G HA2 0.445 4.405 3.960 -0.000 0.000 0.168 79 G HA3 0.445 4.405 3.960 -0.000 0.000 0.168 79 G C -0.408 174.445 174.900 -0.078 0.000 1.145 79 G CA -0.589 44.456 45.100 -0.092 0.000 0.855 79 G HN 0.822 nan 8.290 nan 0.000 0.629 80 Y N 1.056 121.262 120.300 -0.157 0.000 2.805 80 Y HA 0.283 4.833 4.550 -0.000 0.000 0.337 80 Y C 1.436 177.302 175.900 -0.056 0.000 1.252 80 Y CA 1.289 59.335 58.100 -0.091 0.000 1.515 80 Y CB 0.495 38.928 38.460 -0.046 0.000 1.305 80 Y HN 1.297 nan 8.280 nan 0.000 0.600 81 G N 3.403 111.530 108.800 -1.120 0.000 2.296 81 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.282 81 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.282 81 G C 1.065 175.758 174.900 -0.345 0.000 1.014 81 G CA 0.926 45.531 45.100 -0.824 0.000 0.812 81 G HN 2.224 nan 8.290 nan 0.000 0.508 82 G N -2.487 106.169 108.800 -0.240 0.000 2.196 82 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.268 82 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.268 82 G C 1.187 176.031 174.900 -0.094 0.000 0.975 82 G CA 1.424 46.444 45.100 -0.134 0.000 0.648 82 G HN 2.347 nan 8.290 nan 0.000 0.538 83 V N 0.239 120.099 119.914 -0.089 0.000 2.655 83 V HA 0.523 4.643 4.120 -0.000 0.000 0.300 83 V C 0.454 176.522 176.094 -0.043 0.000 1.044 83 V CA -0.591 61.683 62.300 -0.044 0.000 1.095 83 V CB 0.874 32.687 31.823 -0.017 0.000 0.952 83 V HN 0.210 nan 8.190 nan 0.000 0.485 84 K N 5.574 125.949 120.400 -0.042 0.000 2.276 84 K HA 0.452 4.772 4.320 -0.000 0.000 0.283 84 K C -0.599 175.974 176.600 -0.046 0.000 1.044 84 K CA -0.042 56.215 56.287 -0.049 0.000 0.944 84 K CB 0.974 33.434 32.500 -0.066 0.000 1.012 84 K HN 0.881 nan 8.250 nan 0.000 0.472 85 C N 2.151 121.428 119.300 -0.039 0.000 2.455 85 C HA 0.688 5.148 4.460 -0.000 0.000 0.320 85 C C -0.082 174.897 174.990 -0.019 0.000 1.226 85 C CA -0.888 58.112 59.018 -0.030 0.000 1.569 85 C CB 1.335 29.060 27.740 -0.025 0.000 2.200 85 C HN 0.499 nan 8.230 nan 0.000 0.491 86 V N 2.390 122.298 119.914 -0.011 0.000 2.925 86 V HA 0.581 4.701 4.120 -0.000 0.000 0.311 86 V C -0.924 175.183 176.094 0.022 0.000 1.104 86 V CA -0.480 61.827 62.300 0.011 0.000 0.954 86 V CB 2.166 34.005 31.823 0.027 0.000 1.022 86 V HN 0.789 nan 8.190 nan 0.000 0.427 87 E N 1.321 121.534 120.200 0.023 0.000 2.191 87 E HA 0.441 4.791 4.350 -0.000 0.000 0.263 87 E C 0.305 176.922 176.600 0.028 0.000 0.881 87 E CA -0.302 56.114 56.400 0.026 0.000 0.757 87 E CB 2.235 31.942 29.700 0.012 0.000 1.147 87 E HN 0.632 nan 8.360 nan 0.000 0.414 88 S N 1.595 117.324 115.700 0.048 0.000 2.355 88 S HA 0.052 4.522 4.470 -0.000 0.000 0.222 88 S C 1.012 175.622 174.600 0.016 0.000 1.031 88 S CA 0.827 59.052 58.200 0.042 0.000 0.993 88 S CB -0.213 63.027 63.200 0.067 0.000 0.859 88 S HN 0.870 nan 8.310 nan 0.000 0.453 89 G N 0.020 108.837 108.800 0.028 0.000 2.829 89 G HA2 0.217 4.177 3.960 -0.000 0.000 0.628 89 G HA3 0.217 4.177 3.960 -0.000 0.000 0.628 89 G C -0.200 174.715 174.900 0.024 0.000 1.412 89 G CA -0.686 44.426 45.100 0.020 0.000 0.864 89 G HN 0.863 nan 8.290 nan 0.000 0.544 90 G N -0.286 108.528 108.800 0.023 0.000 2.714 90 G HA2 0.917 4.877 3.960 -0.000 0.000 0.292 90 G HA3 0.917 4.877 3.960 -0.000 0.000 0.292 90 G C -2.330 172.571 174.900 0.003 0.000 1.308 90 G CA -0.336 44.776 45.100 0.020 0.000 0.964 90 G HN 0.802 nan 8.290 nan 0.000 0.484 91 P HA 0.234 nan 4.420 nan 0.000 0.276 91 P C -0.204 177.097 177.300 0.001 0.000 1.261 91 P CA -0.374 62.721 63.100 -0.009 0.000 0.800 91 P CB 1.155 32.845 31.700 -0.016 0.000 1.066 92 E N 0.654 120.853 120.200 -0.001 0.000 2.508 92 E HA -0.007 4.343 4.350 -0.000 0.000 0.266 92 E C -1.910 174.695 176.600 0.009 0.000 1.010 92 E CA -0.903 55.499 56.400 0.003 0.000 0.955 92 E CB -0.774 28.926 29.700 0.000 0.000 0.946 92 E HN 0.332 nan 8.360 nan 0.000 0.454 93 P HA -0.031 nan 4.420 nan 0.000 0.263 93 P C 0.547 177.856 177.300 0.015 0.000 1.195 93 P CA 1.068 64.179 63.100 0.018 0.000 0.762 93 P CB 0.550 32.261 31.700 0.018 0.000 0.799 94 G N 1.543 110.354 108.800 0.019 0.000 2.268 94 G HA2 -0.300 3.659 3.960 -0.000 0.000 0.240 94 G HA3 -0.300 3.659 3.960 -0.000 0.000 0.240 94 G C 0.790 175.696 174.900 0.010 0.000 1.010 94 G CA 0.365 45.474 45.100 0.015 0.000 0.618 94 G HN 0.539 nan 8.290 nan 0.000 0.516 95 V N 1.218 121.136 119.914 0.006 0.000 2.423 95 V HA 0.658 4.778 4.120 -0.000 0.000 0.233 95 V C 1.965 178.057 176.094 -0.004 0.000 1.067 95 V CA 2.200 64.501 62.300 0.001 0.000 1.073 95 V CB -0.353 31.469 31.823 -0.001 0.000 0.715 95 V HN 1.160 nan 8.190 nan 0.000 0.485 96 G N -0.818 107.977 108.800 -0.009 0.000 2.611 96 G HA2 0.221 4.181 3.960 -0.000 0.000 0.273 96 G HA3 0.221 4.181 3.960 -0.000 0.000 0.273 96 G C -0.331 174.551 174.900 -0.029 0.000 1.305 96 G CA 0.357 45.446 45.100 -0.019 0.000 1.010 96 G HN 0.766 nan 8.290 nan 0.000 0.509 97 C N 0.777 120.047 119.300 -0.050 0.000 2.246 97 C HA 0.607 5.067 4.460 -0.000 0.000 0.329 97 C C 1.868 176.777 174.990 -0.135 0.000 1.221 97 C CA -0.059 58.909 59.018 -0.083 0.000 1.697 97 C CB -0.435 27.254 27.740 -0.085 0.000 2.312 97 C HN 0.895 nan 8.230 nan 0.000 0.509 98 A N 4.946 127.661 122.820 -0.174 0.000 1.948 98 A HA 0.007 4.327 4.320 -0.000 0.000 0.220 98 A C 2.225 179.569 177.584 -0.400 0.000 1.177 98 A CA 2.284 54.182 52.037 -0.232 0.000 0.636 98 A CB -1.094 17.812 19.000 -0.158 0.000 0.815 98 A HN 1.303 nan 8.150 nan 0.000 0.449 99 G N -0.927 107.526 108.800 -0.578 0.000 2.418 99 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.217 99 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.217 99 G C 1.741 176.505 174.900 -0.227 0.000 1.158 99 G CA 0.983 45.792 45.100 -0.485 0.000 0.771 99 G HN 0.546 nan 8.290 nan 0.000 0.545 100 R N 0.232 120.633 120.500 -0.165 0.000 2.148 100 R HA -0.015 4.325 4.340 -0.000 0.000 0.227 100 R C 2.736 178.991 176.300 -0.075 0.000 1.103 100 R CA 1.153 57.194 56.100 -0.097 0.000 0.983 100 R CB -0.461 29.795 30.300 -0.073 0.000 0.874 100 R HN 0.352 nan 8.270 nan 0.000 0.451 101 G N -0.286 108.462 108.800 -0.086 0.000 2.408 101 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.217 101 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.217 101 G C 1.332 176.211 174.900 -0.036 0.000 1.150 101 G CA 0.564 45.631 45.100 -0.054 0.000 0.776 101 G HN 0.192 nan 8.290 nan 0.000 0.542 102 V N 1.331 121.215 119.914 -0.051 0.000 2.358 102 V HA -0.103 4.017 4.120 -0.000 0.000 0.246 102 V C 2.747 178.841 176.094 0.000 0.000 1.047 102 V CA 1.000 63.294 62.300 -0.010 0.000 1.035 102 V CB -0.215 31.598 31.823 -0.017 0.000 0.658 102 V HN 0.274 nan 8.190 nan 0.000 0.452 103 I N 0.057 120.609 120.570 -0.030 0.000 2.315 103 I HA -0.167 4.003 4.170 -0.000 0.000 0.248 103 I C 2.509 178.635 176.117 0.016 0.000 1.117 103 I CA 1.671 62.959 61.300 -0.021 0.000 1.404 103 I CB -1.553 36.419 38.000 -0.046 0.000 1.071 103 I HN 0.337 nan 8.210 nan 0.000 0.419 104 T N 1.435 115.996 114.554 0.012 0.000 2.720 104 T HA -0.141 4.209 4.350 -0.000 0.000 0.268 104 T C 2.064 176.813 174.700 0.082 0.000 1.037 104 T CA 1.634 63.755 62.100 0.035 0.000 1.144 104 T CB -0.257 68.615 68.868 0.006 0.000 0.864 104 T HN 0.448 nan 8.240 nan 0.000 0.444 105 A N 0.965 123.826 122.820 0.069 0.000 1.902 105 A HA 0.012 4.332 4.320 -0.000 0.000 0.217 105 A C 2.285 179.999 177.584 0.217 0.000 1.181 105 A CA 1.151 53.254 52.037 0.110 0.000 0.623 105 A CB -0.709 18.334 19.000 0.070 0.000 0.818 105 A HN 0.532 nan 8.150 nan 0.000 0.443 106 I N -0.214 120.465 120.570 0.182 0.000 2.315 106 I HA -0.247 3.923 4.170 -0.000 0.000 0.248 106 I C 2.173 178.419 176.117 0.215 0.000 1.117 106 I CA 1.361 62.801 61.300 0.235 0.000 1.404 106 I CB -0.531 37.564 38.000 0.158 0.000 1.071 106 I HN 0.433 nan 8.210 nan 0.000 0.419 107 N N 0.549 119.338 118.700 0.148 0.000 2.166 107 N HA -0.220 4.520 4.740 -0.000 0.000 0.186 107 N C 1.887 177.492 175.510 0.158 0.000 1.019 107 N CA 1.035 54.151 53.050 0.111 0.000 0.856 107 N CB -0.145 38.387 38.487 0.075 0.000 0.993 107 N HN 0.246 nan 8.380 nan 0.000 0.426 108 F N 1.811 121.798 119.950 0.063 0.000 2.134 108 F HA -0.065 4.462 4.527 -0.000 0.000 0.299 108 F C 1.822 177.675 175.800 0.089 0.000 1.097 108 F CA 1.071 59.107 58.000 0.060 0.000 1.264 108 F CB -0.189 38.838 39.000 0.045 0.000 1.001 108 F HN -0.064 nan 8.300 nan 0.000 0.479 109 L N 0.228 121.592 121.223 0.235 0.000 2.083 109 L HA -0.210 4.130 4.340 -0.000 0.000 0.209 109 L C 2.425 179.397 176.870 0.169 0.000 1.083 109 L CA 1.662 56.590 54.840 0.146 0.000 0.752 109 L CB -0.825 41.396 42.059 0.270 0.000 0.899 109 L HN 0.206 nan 8.230 nan 0.000 0.433 110 E N -0.224 120.116 120.200 0.233 0.000 2.038 110 E HA -0.224 4.126 4.350 -0.000 0.000 0.195 110 E C 2.190 178.800 176.600 0.016 0.000 1.000 110 E CA 1.160 57.638 56.400 0.129 0.000 0.803 110 E CB -0.016 29.684 29.700 0.000 0.000 0.750 110 E HN 0.389 nan 8.360 nan 0.000 0.448 111 E N 0.615 120.781 120.200 -0.057 0.000 2.106 111 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 111 E C 1.788 178.289 176.600 -0.164 0.000 0.984 111 E CA 0.829 57.168 56.400 -0.102 0.000 0.806 111 E CB -0.046 29.591 29.700 -0.105 0.000 0.750 111 E HN 0.128 nan 8.360 nan 0.000 0.458 112 E N -0.432 119.587 120.200 -0.302 0.000 2.516 112 E HA 0.006 4.356 4.350 -0.000 0.000 0.199 112 E C 0.839 177.349 176.600 -0.151 0.000 1.069 112 E CA 0.641 56.847 56.400 -0.323 0.000 0.876 112 E CB -0.163 29.160 29.700 -0.629 0.000 0.843 112 E HN 0.383 nan 8.360 nan 0.000 0.530 113 G N -0.620 108.140 108.800 -0.066 0.000 2.143 113 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.248 113 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.248 113 G C 1.077 175.977 174.900 0.000 0.000 0.991 113 G CA 0.576 45.670 45.100 -0.010 0.000 0.689 113 G HN 0.458 nan 8.290 nan 0.000 0.522 114 A N -0.848 121.962 122.820 -0.017 0.000 2.019 114 A HA 0.251 4.571 4.320 -0.000 0.000 0.219 114 A C 1.066 178.543 177.584 -0.177 0.000 1.164 114 A CA 1.165 53.137 52.037 -0.110 0.000 0.644 114 A CB -0.225 18.670 19.000 -0.175 0.000 0.805 114 A HN 0.776 nan 8.150 nan 0.000 0.449 115 Y N 2.046 122.335 120.300 -0.018 0.000 2.594 115 Y HA 0.240 4.790 4.550 -0.000 0.000 0.344 115 Y C 0.470 176.359 175.900 -0.019 0.000 1.185 115 Y CA -0.453 57.640 58.100 -0.012 0.000 1.565 115 Y CB -0.168 38.290 38.460 -0.004 0.000 1.415 115 Y HN 0.349 nan 8.280 nan 0.000 0.488 116 E N 1.688 121.914 120.200 0.043 0.000 2.404 116 E HA -0.070 4.280 4.350 -0.000 0.000 0.261 116 E C 0.270 176.894 176.600 0.039 0.000 1.074 116 E CA -0.187 56.230 56.400 0.029 0.000 0.917 116 E CB 0.697 30.395 29.700 -0.003 0.000 0.965 116 E HN 0.607 nan 8.360 nan 0.000 0.433 117 D N 1.458 121.872 120.400 0.023 0.000 2.371 117 D HA -0.116 4.524 4.640 -0.000 0.000 0.221 117 D C 0.701 177.004 176.300 0.005 0.000 0.986 117 D CA 0.664 54.672 54.000 0.014 0.000 0.899 117 D CB 0.228 41.031 40.800 0.005 0.000 0.902 117 D HN 0.383 nan 8.370 nan 0.000 0.530 118 D N 0.481 120.884 120.400 0.004 0.000 2.091 118 D HA -0.008 4.632 4.640 -0.000 0.000 0.199 118 D C 0.988 177.288 176.300 0.001 0.000 0.980 118 D CA 0.103 54.103 54.000 0.000 0.000 0.831 118 D CB 0.230 41.029 40.800 -0.002 0.000 0.987 118 D HN 0.180 nan 8.370 nan 0.000 0.460 119 L N 1.902 123.129 121.223 0.007 0.000 2.742 119 L HA -0.153 4.187 4.340 -0.000 0.000 0.297 119 L C 1.292 178.153 176.870 -0.016 0.000 1.238 119 L CA 0.291 55.139 54.840 0.013 0.000 0.895 119 L CB 0.403 42.476 42.059 0.024 0.000 1.166 119 L HN 0.054 nan 8.230 nan 0.000 0.494 120 D N 2.107 122.508 120.400 0.002 0.000 2.338 120 D HA 0.150 4.790 4.640 -0.000 0.000 0.224 120 D C -0.040 176.024 176.300 -0.393 0.000 0.967 120 D CA 1.115 55.038 54.000 -0.128 0.000 0.896 120 D CB 0.454 41.301 40.800 0.078 0.000 1.028 120 D HN 0.207 nan 8.370 nan 0.000 0.493 121 F N -0.196 119.783 119.950 0.049 0.000 2.613 121 F HA 0.446 4.973 4.527 -0.000 0.000 0.314 121 F C -0.450 175.352 175.800 0.002 0.000 1.075 121 F CA -1.016 57.002 58.000 0.029 0.000 0.945 121 F CB 2.326 41.431 39.000 0.176 0.000 1.310 121 F HN -0.450 nan 8.300 nan 0.000 0.467 122 V N 2.388 122.347 119.914 0.075 0.000 2.569 122 V HA 0.426 4.546 4.120 -0.000 0.000 0.301 122 V C -1.394 174.523 176.094 -0.296 0.000 1.044 122 V CA -0.859 61.393 62.300 -0.080 0.000 0.874 122 V CB 1.900 33.677 31.823 -0.077 0.000 1.002 122 V HN 0.528 nan 8.190 nan 0.000 0.424 123 F N 4.149 123.986 119.950 -0.188 0.000 2.477 123 F HA 0.619 5.146 4.527 0.000 0.000 0.335 123 F C -0.466 175.182 175.800 -0.254 0.000 1.130 123 F CA -0.597 57.329 58.000 -0.123 0.000 0.948 123 F CB 1.648 40.624 39.000 -0.041 0.000 1.154 123 F HN 0.384 nan 8.300 nan 0.000 0.439 124 Y N 1.599 122.009 120.300 0.184 0.000 2.341 124 Y HA 0.254 4.804 4.550 0.000 0.000 0.340 124 Y C 0.005 175.947 175.900 0.069 0.000 0.997 124 Y CA -0.986 57.178 58.100 0.105 0.000 1.149 124 Y CB 0.836 39.334 38.460 0.064 0.000 1.171 124 Y HN 0.409 nan 8.280 nan 0.000 0.494 125 D N 3.593 124.080 120.400 0.146 0.000 2.456 125 D HA 0.358 4.998 4.640 -0.000 0.000 0.219 125 D C -1.152 175.136 176.300 -0.020 0.000 1.126 125 D CA -0.096 53.937 54.000 0.055 0.000 0.890 125 D CB 0.439 41.259 40.800 0.034 0.000 1.025 125 D HN 0.221 nan 8.370 nan 0.000 0.511 126 V N 3.751 123.559 119.914 -0.177 0.000 2.483 126 V HA 0.314 4.434 4.120 -0.000 0.000 0.295 126 V C 0.264 176.168 176.094 -0.317 0.000 1.035 126 V CA -1.205 60.906 62.300 -0.316 0.000 0.896 126 V CB 1.493 32.862 31.823 -0.756 0.000 0.986 126 V HN 0.422 nan 8.190 nan 0.000 0.447 127 L N 3.786 124.859 121.223 -0.249 0.000 2.453 127 L HA 0.552 4.892 4.340 -0.000 0.000 0.272 127 L C 0.993 177.705 176.870 -0.264 0.000 1.182 127 L CA 0.960 55.600 54.840 -0.333 0.000 0.858 127 L CB 0.915 42.606 42.059 -0.612 0.000 1.120 127 L HN 0.789 nan 8.230 nan 0.000 0.474 128 G N 3.069 111.813 108.800 -0.094 0.000 4.100 128 G HA2 0.095 4.055 3.960 -0.000 0.000 0.294 128 G HA3 0.095 4.055 3.960 -0.000 0.000 0.294 128 G C 0.519 175.427 174.900 0.013 0.000 1.040 128 G CA -0.172 44.971 45.100 0.072 0.000 0.829 128 G HN 0.684 nan 8.290 nan 0.000 0.505 129 D N 0.389 120.746 120.400 -0.072 0.000 2.074 129 D HA -0.098 4.542 4.640 -0.000 0.000 0.221 129 D C 1.437 177.760 176.300 0.038 0.000 0.972 129 D CA 0.879 54.871 54.000 -0.012 0.000 0.901 129 D CB -0.227 40.546 40.800 -0.046 0.000 1.047 129 D HN 0.085 nan 8.370 nan 0.000 0.453 130 V N 2.331 122.261 119.914 0.028 0.000 2.405 130 V HA 0.097 4.217 4.120 -0.000 0.000 0.264 130 V C -0.043 176.127 176.094 0.126 0.000 1.048 130 V CA -0.287 62.070 62.300 0.095 0.000 0.966 130 V CB 0.914 32.806 31.823 0.114 0.000 1.015 130 V HN -0.032 nan 8.190 nan 0.000 0.477 131 V N 8.515 128.501 119.914 0.118 0.000 2.071 131 V HA 0.111 4.231 4.120 -0.000 0.000 0.254 131 V C 0.891 177.080 176.094 0.158 0.000 1.456 131 V CA -0.192 62.195 62.300 0.145 0.000 1.383 131 V CB -1.255 30.608 31.823 0.066 0.000 1.433 131 V HN 1.066 nan 8.190 nan 0.000 0.499 132 C N 1.212 120.644 119.300 0.219 0.000 2.470 132 C HA 0.666 5.126 4.460 -0.000 0.000 0.350 132 C C 2.240 177.320 174.990 0.150 0.000 1.341 132 C CA 0.098 59.217 59.018 0.168 0.000 2.440 132 C CB 0.343 28.187 27.740 0.173 0.000 2.295 132 C HN 0.664 nan 8.230 nan 0.000 0.645 133 G N 0.313 109.175 108.800 0.104 0.000 2.450 133 G HA2 0.106 4.066 3.960 -0.000 0.000 0.220 133 G HA3 0.106 4.066 3.960 -0.000 0.000 0.220 133 G C 1.441 176.371 174.900 0.051 0.000 1.130 133 G CA 1.081 46.239 45.100 0.096 0.000 0.760 133 G HN 1.214 nan 8.290 nan 0.000 0.557 134 G N 0.588 109.389 108.800 0.002 0.000 2.453 134 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.215 134 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.215 134 G C 1.518 176.318 174.900 -0.168 0.000 1.201 134 G CA 0.600 45.619 45.100 -0.135 0.000 0.784 134 G HN 0.373 nan 8.290 nan 0.000 0.545 135 F N 1.536 121.532 119.950 0.077 0.000 2.546 135 F HA 0.184 4.711 4.527 0.000 0.000 0.298 135 F C 2.732 178.640 175.800 0.180 0.000 1.120 135 F CA 0.538 58.608 58.000 0.117 0.000 1.456 135 F CB 0.290 39.374 39.000 0.140 0.000 1.088 135 F HN 0.243 nan 8.300 nan 0.000 0.572 136 A N -0.719 122.246 122.820 0.241 0.000 2.275 136 A HA 0.047 4.367 4.320 -0.000 0.000 0.212 136 A C 2.061 179.661 177.584 0.026 0.000 1.201 136 A CA 0.102 52.237 52.037 0.163 0.000 0.843 136 A CB -0.543 18.551 19.000 0.157 0.000 0.873 136 A HN 0.286 nan 8.150 nan 0.000 0.492 137 M N -0.180 119.417 119.600 -0.004 0.000 2.202 137 M HA -0.110 4.370 4.480 -0.000 0.000 0.262 137 M C -0.778 175.448 176.300 -0.124 0.000 1.063 137 M CA 1.644 56.885 55.300 -0.098 0.000 1.097 137 M CB -1.271 31.275 32.600 -0.089 0.000 1.382 137 M HN 0.144 nan 8.290 nan 0.000 0.413 138 P HA -0.085 nan 4.420 nan 0.000 0.220 138 P C 1.269 178.492 177.300 -0.129 0.000 1.148 138 P CA 1.180 64.207 63.100 -0.122 0.000 0.803 138 P CB -0.043 31.601 31.700 -0.094 0.000 0.782 139 I N -1.021 119.487 120.570 -0.103 0.000 2.206 139 I HA -0.142 4.028 4.170 -0.000 0.000 0.239 139 I C 2.641 178.549 176.117 -0.349 0.000 1.078 139 I CA 0.942 62.145 61.300 -0.160 0.000 1.367 139 I CB -0.367 37.558 38.000 -0.126 0.000 1.078 139 I HN -0.201 nan 8.210 nan 0.000 0.413 140 R N 1.197 121.316 120.500 -0.634 0.000 2.139 140 R HA -0.182 4.158 4.340 -0.000 0.000 0.243 140 R C 1.173 177.228 176.300 -0.410 0.000 1.145 140 R CA 1.467 57.008 56.100 -0.931 0.000 0.976 140 R CB 0.011 29.726 30.300 -0.975 0.000 0.866 140 R HN 0.263 nan 8.270 nan 0.000 0.449 141 E N 0.667 120.704 120.200 -0.272 0.000 2.394 141 E HA 0.009 4.359 4.350 -0.000 0.000 0.191 141 E C -0.457 176.054 176.600 -0.148 0.000 1.044 141 E CA -0.148 56.146 56.400 -0.175 0.000 0.939 141 E CB -0.053 29.560 29.700 -0.144 0.000 1.089 141 E HN 0.306 nan 8.360 nan 0.000 0.456 142 N N 1.018 119.628 118.700 -0.149 0.000 2.708 142 N HA -0.212 4.528 4.740 -0.000 0.000 0.251 142 N C 0.697 176.139 175.510 -0.114 0.000 1.017 142 N CA 0.511 53.495 53.050 -0.110 0.000 0.742 142 N CB -0.390 38.048 38.487 -0.082 0.000 0.943 142 N HN -0.015 nan 8.380 nan 0.000 0.539 143 K N -0.392 119.913 120.400 -0.158 0.000 2.243 143 K HA 0.335 4.655 4.320 -0.000 0.000 0.201 143 K C 0.328 176.840 176.600 -0.146 0.000 1.051 143 K CA 1.201 57.359 56.287 -0.216 0.000 0.970 143 K CB 0.519 32.786 32.500 -0.388 0.000 0.755 143 K HN 0.431 nan 8.250 nan 0.000 0.465 144 A N -0.260 122.507 122.820 -0.090 0.000 2.422 144 A HA 0.469 4.789 4.320 -0.000 0.000 0.302 144 A C -0.332 177.266 177.584 0.024 0.000 1.041 144 A CA -0.581 51.486 52.037 0.050 0.000 0.708 144 A CB 1.488 20.567 19.000 0.133 0.000 1.257 144 A HN -0.029 nan 8.150 nan 0.000 0.414 145 Q N 0.530 120.349 119.800 0.031 0.000 2.349 145 Q HA 0.138 4.478 4.340 -0.000 0.000 0.209 145 Q C -0.310 175.682 176.000 -0.013 0.000 0.920 145 Q CA 1.239 57.044 55.803 0.003 0.000 0.901 145 Q CB 0.397 29.136 28.738 0.002 0.000 1.021 145 Q HN 0.832 nan 8.270 nan 0.000 0.519 146 E N 0.621 120.822 120.200 0.002 0.000 2.113 146 E HA 0.296 4.646 4.350 -0.000 0.000 0.273 146 E C -0.761 175.755 176.600 -0.141 0.000 0.924 146 E CA -0.381 55.961 56.400 -0.097 0.000 0.764 146 E CB 1.465 31.179 29.700 0.023 0.000 1.104 146 E HN 0.024 nan 8.360 nan 0.000 0.406 147 I N 3.440 123.847 120.570 -0.271 0.000 2.354 147 I HA 0.283 4.453 4.170 -0.000 0.000 0.292 147 I C -0.699 175.195 176.117 -0.372 0.000 0.989 147 I CA -0.842 60.378 61.300 -0.133 0.000 1.188 147 I CB 0.218 38.173 38.000 -0.075 0.000 1.342 147 I HN 0.490 nan 8.210 nan 0.000 0.457 148 Y N 5.864 126.283 120.300 0.199 0.000 2.350 148 Y HA 0.522 5.072 4.550 0.000 0.000 0.338 148 Y C 0.244 176.251 175.900 0.178 0.000 0.961 148 Y CA -0.617 57.586 58.100 0.171 0.000 1.100 148 Y CB 1.899 40.476 38.460 0.194 0.000 1.179 148 Y HN 0.340 nan 8.280 nan 0.000 0.454 149 I N 4.219 124.935 120.570 0.242 0.000 2.336 149 I HA 0.332 4.502 4.170 -0.000 0.000 0.292 149 I C -0.652 175.563 176.117 0.163 0.000 0.991 149 I CA -0.937 60.477 61.300 0.189 0.000 1.227 149 I CB 1.190 39.257 38.000 0.112 0.000 1.366 149 I HN 0.243 nan 8.210 nan 0.000 0.466 150 V N 6.397 126.397 119.914 0.143 0.000 2.407 150 V HA 0.377 4.497 4.120 -0.000 0.000 0.278 150 V C 0.189 176.324 176.094 0.067 0.000 1.037 150 V CA -0.210 62.148 62.300 0.095 0.000 0.900 150 V CB 1.049 32.917 31.823 0.074 0.000 0.983 150 V HN 1.046 nan 8.190 nan 0.000 0.459 151 C N 2.635 121.962 119.300 0.045 0.000 3.311 151 C HA 1.023 5.483 4.460 -0.000 0.000 0.366 151 C C -0.137 174.856 174.990 0.004 0.000 1.694 151 C CA -0.322 58.714 59.018 0.030 0.000 1.244 151 C CB 1.460 29.221 27.740 0.036 0.000 2.038 151 C HN 0.925 nan 8.230 nan 0.000 0.436 152 S N -1.307 114.395 115.700 0.003 0.000 2.625 152 S HA 0.638 5.108 4.470 -0.000 0.000 0.271 152 S C 0.277 174.877 174.600 0.000 0.000 1.161 152 S CA 0.253 58.446 58.200 -0.011 0.000 0.820 152 S CB 0.821 64.010 63.200 -0.018 0.000 1.137 152 S HN 2.328 nan 8.310 nan 0.000 0.470 153 G N 0.446 109.248 108.800 0.004 0.000 3.135 153 G HA2 0.323 4.283 3.960 -0.000 0.000 0.208 153 G HA3 0.323 4.283 3.960 -0.000 0.000 0.208 153 G C 0.153 175.055 174.900 0.003 0.000 1.212 153 G CA 0.507 45.605 45.100 -0.003 0.000 0.928 153 G HN 0.923 nan 8.290 nan 0.000 0.500 154 E N -1.876 118.330 120.200 0.011 0.000 2.281 154 E HA 0.593 4.943 4.350 -0.000 0.000 0.262 154 E C 1.218 177.835 176.600 0.029 0.000 0.933 154 E CA -1.095 55.316 56.400 0.018 0.000 0.809 154 E CB 1.086 30.795 29.700 0.015 0.000 1.242 154 E HN -0.101 nan 8.360 nan 0.000 0.418 155 M N 1.474 121.093 119.600 0.031 0.000 2.352 155 M HA -0.212 4.268 4.480 -0.000 0.000 0.260 155 M C 1.421 177.766 176.300 0.075 0.000 1.068 155 M CA 2.216 57.543 55.300 0.045 0.000 1.082 155 M CB -0.428 32.181 32.600 0.015 0.000 1.262 155 M HN 0.759 nan 8.290 nan 0.000 0.444 156 M N -0.024 119.600 119.600 0.040 0.000 2.108 156 M HA -0.112 4.368 4.480 -0.000 0.000 0.261 156 M C 2.417 178.791 176.300 0.122 0.000 1.066 156 M CA 2.032 57.370 55.300 0.064 0.000 1.107 156 M CB -2.085 30.519 32.600 0.007 0.000 1.356 156 M HN 0.588 nan 8.290 nan 0.000 0.406 157 A N -0.259 122.606 122.820 0.075 0.000 1.930 157 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 157 A C 2.244 179.873 177.584 0.075 0.000 1.175 157 A CA 1.515 53.591 52.037 0.066 0.000 0.627 157 A CB -0.528 18.494 19.000 0.036 0.000 0.815 157 A HN 0.492 nan 8.150 nan 0.000 0.443 158 M N -2.523 117.124 119.600 0.077 0.000 2.200 158 M HA -0.048 4.432 4.480 -0.000 0.000 0.265 158 M C 2.177 178.527 176.300 0.082 0.000 1.066 158 M CA 1.459 56.796 55.300 0.061 0.000 1.127 158 M CB -0.356 32.271 32.600 0.045 0.000 1.379 158 M HN 0.608 nan 8.290 nan 0.000 0.420 159 Y N 1.060 121.363 120.300 0.004 0.000 2.181 159 Y HA -0.201 4.349 4.550 -0.000 0.000 0.288 159 Y C 2.357 178.262 175.900 0.008 0.000 1.146 159 Y CA 1.657 59.760 58.100 0.006 0.000 1.164 159 Y CB -0.228 38.236 38.460 0.007 0.000 0.982 159 Y HN 0.159 nan 8.280 nan 0.000 0.515 160 A N 0.532 123.430 122.820 0.131 0.000 1.902 160 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 160 A C 2.407 179.980 177.584 -0.018 0.000 1.181 160 A CA 1.768 53.840 52.037 0.057 0.000 0.623 160 A CB -1.487 17.571 19.000 0.096 0.000 0.818 160 A HN 0.606 nan 8.150 nan 0.000 0.443 161 A N -0.024 122.795 122.820 -0.001 0.000 1.933 161 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 161 A C 2.040 179.587 177.584 -0.063 0.000 1.175 161 A CA 1.750 53.779 52.037 -0.013 0.000 0.628 161 A CB -0.785 18.220 19.000 0.009 0.000 0.814 161 A HN 0.705 nan 8.150 nan 0.000 0.444 162 N N -0.518 118.119 118.700 -0.106 0.000 2.188 162 N HA -0.131 4.609 4.740 -0.000 0.000 0.184 162 N C 1.624 177.028 175.510 -0.176 0.000 1.018 162 N CA 1.257 54.223 53.050 -0.141 0.000 0.858 162 N CB -0.194 38.184 38.487 -0.180 0.000 0.989 162 N HN 0.684 nan 8.380 nan 0.000 0.426 163 N N 0.458 119.021 118.700 -0.230 0.000 2.142 163 N HA -0.062 4.678 4.740 -0.000 0.000 0.186 163 N C 1.845 177.282 175.510 -0.122 0.000 1.023 163 N CA 0.762 53.696 53.050 -0.193 0.000 0.852 163 N CB 0.064 38.433 38.487 -0.196 0.000 0.998 163 N HN 0.209 nan 8.380 nan 0.000 0.424 164 I N 0.686 121.189 120.570 -0.111 0.000 2.286 164 I HA -0.234 3.936 4.170 -0.000 0.000 0.248 164 I C 2.132 178.159 176.117 -0.150 0.000 1.115 164 I CA 0.888 62.096 61.300 -0.154 0.000 1.392 164 I CB -0.201 37.709 38.000 -0.151 0.000 1.065 164 I HN 0.068 nan 8.210 nan 0.000 0.418 165 S N 0.396 116.029 115.700 -0.112 0.000 2.399 165 S HA -0.168 4.302 4.470 -0.000 0.000 0.231 165 S C 1.965 176.513 174.600 -0.086 0.000 1.022 165 S CA 1.219 59.364 58.200 -0.092 0.000 0.983 165 S CB -0.133 63.024 63.200 -0.071 0.000 0.803 165 S HN 0.372 nan 8.310 nan 0.000 0.480 166 K N 0.640 120.985 120.400 -0.093 0.000 2.057 166 K HA -0.038 4.282 4.320 -0.000 0.000 0.206 166 K C 2.414 178.969 176.600 -0.075 0.000 1.050 166 K CA 1.078 57.314 56.287 -0.084 0.000 0.935 166 K CB -0.560 31.886 32.500 -0.091 0.000 0.715 166 K HN 0.401 nan 8.250 nan 0.000 0.439 167 G N 1.695 110.455 108.800 -0.068 0.000 2.446 167 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.217 167 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.217 167 G C 1.505 176.416 174.900 0.017 0.000 1.168 167 G CA 0.965 46.054 45.100 -0.018 0.000 0.771 167 G HN 0.153 nan 8.290 nan 0.000 0.551 168 I N 0.432 120.978 120.570 -0.040 0.000 2.163 168 I HA -0.198 3.972 4.170 -0.000 0.000 0.243 168 I C 2.796 178.908 176.117 -0.008 0.000 1.085 168 I CA 0.751 62.041 61.300 -0.017 0.000 1.347 168 I CB -0.476 37.483 38.000 -0.069 0.000 1.044 168 I HN 0.031 nan 8.210 nan 0.000 0.408 169 V N 0.747 120.633 119.914 -0.046 0.000 2.392 169 V HA -0.302 3.818 4.120 -0.000 0.000 0.249 169 V C 2.507 178.543 176.094 -0.096 0.000 1.059 169 V CA 1.784 64.049 62.300 -0.059 0.000 1.051 169 V CB -0.730 31.055 31.823 -0.064 0.000 0.658 169 V HN 0.334 nan 8.190 nan 0.000 0.455 170 K N -0.205 120.104 120.400 -0.152 0.000 2.044 170 K HA -0.176 4.144 4.320 -0.000 0.000 0.210 170 K C 1.744 178.057 176.600 -0.478 0.000 1.049 170 K CA 1.969 58.051 56.287 -0.342 0.000 0.927 170 K CB -0.399 31.818 32.500 -0.472 0.000 0.713 170 K HN 0.608 nan 8.250 nan 0.000 0.443 171 Y N -0.936 119.339 120.300 -0.041 0.000 2.457 171 Y HA 0.326 4.876 4.550 -0.000 0.000 0.263 171 Y C 1.678 177.557 175.900 -0.036 0.000 1.164 171 Y CA 0.182 58.260 58.100 -0.037 0.000 1.274 171 Y CB -0.138 38.298 38.460 -0.039 0.000 1.097 171 Y HN 0.039 nan 8.280 nan 0.000 0.523 172 A N 1.476 124.326 122.820 0.051 0.000 1.940 172 A HA -0.251 4.069 4.320 -0.000 0.000 0.219 172 A C 2.156 179.747 177.584 0.013 0.000 1.176 172 A CA 1.965 54.017 52.037 0.025 0.000 0.631 172 A CB -0.803 18.195 19.000 -0.004 0.000 0.814 172 A HN 0.610 nan 8.150 nan 0.000 0.446 173 N N 0.095 118.792 118.700 -0.005 0.000 2.609 173 N HA -0.095 4.645 4.740 -0.000 0.000 0.190 173 N C 0.890 176.404 175.510 0.007 0.000 1.157 173 N CA 1.692 54.738 53.050 -0.007 0.000 0.918 173 N CB -0.206 38.267 38.487 -0.024 0.000 0.978 173 N HN 0.526 nan 8.380 nan 0.000 0.448 174 S N -2.966 112.752 115.700 0.029 0.000 2.817 174 S HA 0.466 4.936 4.470 -0.000 0.000 0.262 174 S C 0.486 175.112 174.600 0.043 0.000 1.051 174 S CA -0.170 58.053 58.200 0.038 0.000 1.185 174 S CB 0.582 63.814 63.200 0.053 0.000 1.152 174 S HN 0.427 nan 8.310 nan 0.000 0.653 175 G N 0.969 109.796 108.800 0.045 0.000 2.766 175 G HA2 0.510 4.470 3.960 -0.000 0.000 0.288 175 G HA3 0.510 4.470 3.960 -0.000 0.000 0.288 175 G C 0.037 174.946 174.900 0.014 0.000 1.408 175 G CA -0.063 45.054 45.100 0.028 0.000 0.852 175 G HN 0.464 nan 8.290 nan 0.000 0.487 176 S N -1.223 114.477 115.700 0.000 0.000 2.557 176 S HA 0.223 4.693 4.470 -0.000 0.000 0.223 176 S C 0.563 175.157 174.600 -0.009 0.000 0.969 176 S CA -0.169 58.028 58.200 -0.005 0.000 0.927 176 S CB 0.242 63.436 63.200 -0.010 0.000 0.806 176 S HN 0.457 nan 8.310 nan 0.000 0.489 177 V N 3.785 123.694 119.914 -0.009 0.000 2.529 177 V HA 0.345 4.465 4.120 -0.000 0.000 0.292 177 V C 0.332 176.411 176.094 -0.024 0.000 1.028 177 V CA 0.140 62.429 62.300 -0.018 0.000 1.074 177 V CB -0.055 31.756 31.823 -0.021 0.000 0.958 177 V HN 0.450 nan 8.190 nan 0.000 0.481 178 R N 3.344 123.817 120.500 -0.045 0.000 2.808 178 R HA 0.518 4.858 4.340 -0.000 0.000 0.272 178 R C -1.246 174.988 176.300 -0.110 0.000 0.995 178 R CA -1.195 54.869 56.100 -0.060 0.000 0.917 178 R CB 2.072 32.346 30.300 -0.044 0.000 1.217 178 R HN 0.504 nan 8.270 nan 0.000 0.471 179 L N 1.300 122.460 121.223 -0.105 0.000 2.278 179 L HA 0.373 4.713 4.340 -0.000 0.000 0.287 179 L C 0.948 177.724 176.870 -0.157 0.000 1.072 179 L CA 0.549 55.306 54.840 -0.137 0.000 0.819 179 L CB 1.009 43.020 42.059 -0.080 0.000 1.176 179 L HN 0.890 nan 8.230 nan 0.000 0.435 180 G N 2.875 111.471 108.800 -0.340 0.000 3.042 180 G HA2 0.503 4.463 3.960 -0.000 0.000 0.212 180 G HA3 0.503 4.463 3.960 -0.000 0.000 0.212 180 G C 0.500 175.438 174.900 0.063 0.000 1.166 180 G CA 0.457 45.410 45.100 -0.246 0.000 0.767 180 G HN 1.181 nan 8.290 nan 0.000 0.546 181 G N -0.959 107.874 108.800 0.055 0.000 2.351 181 G HA2 0.294 4.254 3.960 -0.000 0.000 0.353 181 G HA3 0.294 4.254 3.960 -0.000 0.000 0.353 181 G C -1.892 173.131 174.900 0.204 0.000 1.358 181 G CA -1.031 44.177 45.100 0.181 0.000 0.995 181 G HN 0.253 nan 8.290 nan 0.000 0.611 182 L N 0.043 121.366 121.223 0.167 0.000 2.331 182 L HA 0.773 5.113 4.340 -0.000 0.000 0.275 182 L C 0.469 177.434 176.870 0.159 0.000 1.022 182 L CA -1.076 53.849 54.840 0.143 0.000 0.812 182 L CB 1.479 43.592 42.059 0.091 0.000 1.257 182 L HN 0.563 nan 8.230 nan 0.000 0.435 183 I N 1.795 122.449 120.570 0.140 0.000 2.439 183 I HA 0.213 4.383 4.170 -0.000 0.000 0.283 183 I C -0.598 175.556 176.117 0.061 0.000 1.023 183 I CA -0.452 60.920 61.300 0.120 0.000 1.100 183 I CB 1.799 39.872 38.000 0.121 0.000 1.238 183 I HN 0.500 nan 8.210 nan 0.000 0.445 184 C N 6.827 126.143 119.300 0.027 0.000 2.349 184 C HA 0.263 4.723 4.460 -0.000 0.000 0.348 184 C C 0.488 175.350 174.990 -0.213 0.000 1.223 184 C CA -0.349 58.637 59.018 -0.054 0.000 1.746 184 C CB -1.032 26.718 27.740 0.016 0.000 2.360 184 C HN 0.740 nan 8.230 nan 0.000 0.533 185 N N 4.299 122.908 118.700 -0.152 0.000 2.415 185 N HA 0.075 4.815 4.740 -0.000 0.000 0.246 185 N C -0.184 175.177 175.510 -0.249 0.000 1.078 185 N CA -0.090 52.853 53.050 -0.179 0.000 0.942 185 N CB 0.776 39.219 38.487 -0.075 0.000 1.140 185 N HN 0.764 nan 8.380 nan 0.000 0.501 186 S N 1.748 117.176 115.700 -0.453 0.000 2.546 186 S HA -0.006 4.464 4.470 -0.000 0.000 0.290 186 S C 1.262 175.776 174.600 -0.143 0.000 1.290 186 S CA -0.099 57.876 58.200 -0.376 0.000 1.069 186 S CB 0.338 63.212 63.200 -0.543 0.000 0.846 186 S HN 0.655 nan 8.310 nan 0.000 0.495 187 R N 3.324 123.790 120.500 -0.056 0.000 2.472 187 R HA 0.312 4.652 4.340 -0.000 0.000 0.279 187 R C 0.309 176.616 176.300 0.011 0.000 0.953 187 R CA -0.288 55.800 56.100 -0.020 0.000 1.088 187 R CB -0.270 30.024 30.300 -0.010 0.000 1.197 187 R HN 0.677 nan 8.270 nan 0.000 0.536 188 N N 0.616 119.339 118.700 0.038 0.000 2.878 188 N HA -0.118 4.622 4.740 -0.000 0.000 0.247 188 N C -0.798 174.755 175.510 0.072 0.000 1.021 188 N CA 1.442 54.533 53.050 0.069 0.000 0.873 188 N CB -1.223 37.289 38.487 0.043 0.000 1.128 188 N HN 0.374 nan 8.380 nan 0.000 0.571 189 T N 0.737 115.334 114.554 0.072 0.000 2.906 189 T HA -0.030 4.320 4.350 -0.000 0.000 0.320 189 T C 1.328 176.076 174.700 0.081 0.000 1.088 189 T CA 0.307 62.446 62.100 0.066 0.000 1.120 189 T CB 0.992 69.897 68.868 0.061 0.000 1.000 189 T HN 0.176 nan 8.240 nan 0.000 0.550 190 D N 1.447 121.889 120.400 0.070 0.000 2.330 190 D HA -0.161 4.479 4.640 -0.000 0.000 0.228 190 D C 1.235 177.582 176.300 0.078 0.000 1.136 190 D CA 1.547 55.589 54.000 0.069 0.000 0.983 190 D CB 0.074 40.914 40.800 0.066 0.000 1.403 190 D HN 0.441 nan 8.370 nan 0.000 0.524 191 R N 0.448 121.015 120.500 0.112 0.000 3.732 191 R HA 0.127 4.467 4.340 -0.000 0.000 0.258 191 R C 1.341 177.699 176.300 0.097 0.000 1.661 191 R CA -0.077 56.103 56.100 0.133 0.000 1.424 191 R CB -0.029 30.427 30.300 0.260 0.000 1.308 191 R HN 0.392 nan 8.270 nan 0.000 0.634 192 E N 1.656 121.906 120.200 0.083 0.000 2.049 192 E HA -0.269 4.081 4.350 -0.000 0.000 0.198 192 E C 1.288 177.938 176.600 0.085 0.000 1.007 192 E CA 2.024 58.480 56.400 0.094 0.000 0.809 192 E CB 0.204 30.026 29.700 0.204 0.000 0.749 192 E HN 0.472 nan 8.360 nan 0.000 0.450 193 D N 0.348 120.774 120.400 0.044 0.000 2.149 193 D HA -0.238 4.402 4.640 -0.000 0.000 0.198 193 D C 1.507 177.771 176.300 -0.061 0.000 0.990 193 D CA 1.492 55.450 54.000 -0.071 0.000 0.839 193 D CB -0.628 39.839 40.800 -0.555 0.000 0.948 193 D HN 0.385 nan 8.370 nan 0.000 0.460 194 E N -0.295 119.875 120.200 -0.049 0.000 2.072 194 E HA -0.099 4.251 4.350 -0.000 0.000 0.191 194 E C 2.214 178.698 176.600 -0.194 0.000 0.985 194 E CA 0.494 56.902 56.400 0.014 0.000 0.801 194 E CB -0.202 29.649 29.700 0.250 0.000 0.750 194 E HN 0.234 nan 8.360 nan 0.000 0.452 195 L N 1.223 122.130 121.223 -0.527 0.000 2.083 195 L HA -0.154 4.186 4.340 -0.000 0.000 0.209 195 L C 2.017 178.643 176.870 -0.406 0.000 1.083 195 L CA 1.384 55.641 54.840 -0.971 0.000 0.752 195 L CB -0.142 41.402 42.059 -0.859 0.000 0.899 195 L HN 0.066 nan 8.230 nan 0.000 0.433 196 I N -0.578 119.881 120.570 -0.185 0.000 2.500 196 I HA -0.187 3.983 4.170 -0.000 0.000 0.252 196 I C 2.527 178.620 176.117 -0.040 0.000 1.142 196 I CA 1.126 62.383 61.300 -0.071 0.000 1.451 196 I CB -0.882 37.127 38.000 0.014 0.000 1.093 196 I HN 0.266 nan 8.210 nan 0.000 0.430 197 I N 0.999 121.547 120.570 -0.036 0.000 2.315 197 I HA -0.238 3.932 4.170 -0.000 0.000 0.248 197 I C 2.666 178.782 176.117 -0.002 0.000 1.117 197 I CA 1.166 62.465 61.300 -0.001 0.000 1.404 197 I CB -0.317 37.687 38.000 0.007 0.000 1.071 197 I HN 0.102 nan 8.210 nan 0.000 0.419 198 A N 0.633 123.435 122.820 -0.031 0.000 1.930 198 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 198 A C 2.367 179.948 177.584 -0.005 0.000 1.175 198 A CA 1.136 53.177 52.037 0.007 0.000 0.627 198 A CB -0.628 18.382 19.000 0.017 0.000 0.815 198 A HN 0.418 nan 8.150 nan 0.000 0.443 199 L N -0.721 120.476 121.223 -0.043 0.000 2.044 199 L HA -0.113 4.227 4.340 -0.000 0.000 0.205 199 L C 2.838 179.707 176.870 -0.002 0.000 1.075 199 L CA 1.643 56.469 54.840 -0.024 0.000 0.747 199 L CB -0.752 41.284 42.059 -0.038 0.000 0.903 199 L HN 0.423 nan 8.230 nan 0.000 0.435 200 A N 0.416 123.238 122.820 0.004 0.000 1.892 200 A HA -0.313 4.007 4.320 -0.000 0.000 0.218 200 A C 1.906 179.502 177.584 0.020 0.000 1.188 200 A CA 2.368 54.417 52.037 0.020 0.000 0.631 200 A CB -1.063 17.957 19.000 0.034 0.000 0.822 200 A HN 0.650 nan 8.150 nan 0.000 0.447 201 N N -0.481 118.233 118.700 0.022 0.000 2.104 201 N HA -0.186 4.554 4.740 -0.000 0.000 0.190 201 N C 1.740 177.263 175.510 0.021 0.000 1.024 201 N CA 1.609 54.674 53.050 0.025 0.000 0.853 201 N CB -0.178 38.328 38.487 0.032 0.000 1.008 201 N HN 0.524 nan 8.380 nan 0.000 0.424 202 K N 0.741 121.153 120.400 0.019 0.000 2.097 202 K HA -0.046 4.274 4.320 -0.000 0.000 0.205 202 K C 1.821 178.425 176.600 0.007 0.000 1.050 202 K CA 0.747 57.044 56.287 0.016 0.000 0.938 202 K CB -0.089 32.422 32.500 0.018 0.000 0.718 202 K HN 0.233 nan 8.250 nan 0.000 0.442 203 L N -0.064 121.162 121.223 0.004 0.000 2.376 203 L HA -0.012 4.328 4.340 -0.000 0.000 0.219 203 L C 1.200 178.069 176.870 -0.001 0.000 1.133 203 L CA 0.747 55.585 54.840 -0.003 0.000 0.816 203 L CB -0.297 41.759 42.059 -0.006 0.000 0.933 203 L HN 0.527 nan 8.230 nan 0.000 0.449 204 G N -0.295 108.510 108.800 0.007 0.000 2.141 204 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.242 204 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.242 204 G C 0.323 175.232 174.900 0.015 0.000 0.982 204 G CA 0.441 45.547 45.100 0.010 0.000 0.662 204 G HN 0.322 nan 8.290 nan 0.000 0.527 205 T N -0.972 113.594 114.554 0.020 0.000 2.688 205 T HA 0.744 5.094 4.350 -0.000 0.000 0.249 205 T C -0.026 174.701 174.700 0.045 0.000 0.944 205 T CA 0.788 62.906 62.100 0.031 0.000 1.058 205 T CB 1.249 70.134 68.868 0.028 0.000 1.673 205 T HN 0.947 nan 8.240 nan 0.000 0.565 206 Q N 0.180 120.020 119.800 0.065 0.000 2.495 206 Q HA 0.540 4.880 4.340 -0.000 0.000 0.287 206 Q C -1.190 174.866 176.000 0.093 0.000 1.078 206 Q CA -1.026 54.822 55.803 0.075 0.000 0.793 206 Q CB 1.897 30.688 28.738 0.088 0.000 1.459 206 Q HN 0.683 nan 8.270 nan 0.000 0.422 207 M N 3.308 122.961 119.600 0.089 0.000 2.289 207 M HA 0.272 4.752 4.480 -0.000 0.000 0.354 207 M C -0.151 176.225 176.300 0.128 0.000 1.210 207 M CA -0.303 55.060 55.300 0.104 0.000 1.174 207 M CB 0.349 33.002 32.600 0.087 0.000 1.297 207 M HN 0.988 nan 8.290 nan 0.000 0.423 208 I N 2.712 123.378 120.570 0.160 0.000 2.399 208 I HA -0.204 3.966 4.170 -0.000 0.000 0.254 208 I C -0.055 176.200 176.117 0.229 0.000 1.146 208 I CA 1.507 62.912 61.300 0.174 0.000 1.412 208 I CB 0.069 38.178 38.000 0.181 0.000 1.076 208 I HN 0.799 nan 8.210 nan 0.000 0.432 209 H N -2.071 117.052 119.070 0.088 0.000 3.060 209 H HA 0.249 4.805 4.556 -0.000 0.000 0.330 209 H C -1.660 173.748 175.328 0.133 0.000 1.305 209 H CA -0.882 55.220 56.048 0.091 0.000 1.209 209 H CB 1.041 30.829 29.762 0.044 0.000 1.913 209 H HN -0.079 nan 8.280 nan 0.000 0.534 210 F N 4.728 124.362 119.950 -0.526 0.000 2.375 210 F HA 0.524 5.051 4.527 -0.000 0.000 0.361 210 F C -1.220 174.406 175.800 -0.290 0.000 1.117 210 F CA -0.619 57.203 58.000 -0.295 0.000 1.037 210 F CB 0.778 39.620 39.000 -0.263 0.000 1.192 210 F HN 0.300 nan 8.300 nan 0.000 0.452 211 V N 8.928 128.592 119.914 -0.418 0.000 2.339 211 V HA 0.277 4.397 4.120 -0.000 0.000 0.261 211 V C -1.857 173.959 176.094 -0.464 0.000 1.058 211 V CA -1.574 60.572 62.300 -0.256 0.000 0.897 211 V CB 0.112 31.887 31.823 -0.080 0.000 1.052 211 V HN 0.592 nan 8.190 nan 0.000 0.480 212 P HA 0.176 nan 4.420 nan 0.000 0.272 212 P C -0.357 176.863 177.300 -0.133 0.000 1.240 212 P CA -0.581 62.414 63.100 -0.176 0.000 0.791 212 P CB 1.183 32.916 31.700 0.054 0.000 0.978 213 R N 1.237 121.691 120.500 -0.076 0.000 2.340 213 R HA 0.295 4.635 4.340 -0.000 0.000 0.300 213 R C -0.188 176.100 176.300 -0.020 0.000 1.069 213 R CA 0.121 56.194 56.100 -0.045 0.000 0.984 213 R CB 0.209 30.492 30.300 -0.028 0.000 1.003 213 R HN 0.502 nan 8.270 nan 0.000 0.459 214 D N 1.814 122.206 120.400 -0.014 0.000 2.977 214 D HA -0.016 4.624 4.640 -0.000 0.000 0.220 214 D C 0.035 176.338 176.300 0.006 0.000 1.267 214 D CA -0.442 53.556 54.000 -0.003 0.000 0.884 214 D CB 1.164 41.958 40.800 -0.010 0.000 1.667 214 D HN 0.708 nan 8.370 nan 0.000 0.536 215 N N 2.931 121.635 118.700 0.007 0.000 2.571 215 N HA -0.116 4.624 4.740 -0.000 0.000 0.189 215 N C 1.428 176.944 175.510 0.009 0.000 1.154 215 N CA 0.289 53.341 53.050 0.004 0.000 0.907 215 N CB 0.216 38.704 38.487 0.002 0.000 0.977 215 N HN 0.224 nan 8.380 nan 0.000 0.449 216 V N 0.657 120.590 119.914 0.031 0.000 2.626 216 V HA -0.160 3.960 4.120 -0.000 0.000 0.252 216 V C 2.262 178.372 176.094 0.026 0.000 1.067 216 V CA 0.943 63.281 62.300 0.064 0.000 1.081 216 V CB -0.294 31.588 31.823 0.100 0.000 0.686 216 V HN 0.161 nan 8.190 nan 0.000 0.468 217 V N -0.007 119.923 119.914 0.026 0.000 2.287 217 V HA -0.309 3.811 4.120 -0.000 0.000 0.248 217 V C 2.523 178.577 176.094 -0.067 0.000 1.053 217 V CA 2.469 64.776 62.300 0.011 0.000 1.027 217 V CB -0.806 31.042 31.823 0.042 0.000 0.646 217 V HN 0.543 nan 8.190 nan 0.000 0.447 218 Q N -0.439 119.324 119.800 -0.063 0.000 2.167 218 Q HA -0.082 4.258 4.340 -0.000 0.000 0.202 218 Q C 2.373 178.283 176.000 -0.151 0.000 0.970 218 Q CA 1.058 56.807 55.803 -0.090 0.000 0.855 218 Q CB -0.316 28.387 28.738 -0.058 0.000 0.911 218 Q HN 0.425 nan 8.270 nan 0.000 0.438 219 R N 0.026 120.427 120.500 -0.165 0.000 2.115 219 R HA 0.067 4.407 4.340 -0.000 0.000 0.230 219 R C 1.930 177.843 176.300 -0.644 0.000 1.111 219 R CA 1.223 57.165 56.100 -0.263 0.000 0.976 219 R CB -1.076 29.160 30.300 -0.106 0.000 0.870 219 R HN 0.309 nan 8.270 nan 0.000 0.445 220 A N 1.339 123.762 122.820 -0.662 0.000 1.872 220 A HA -0.112 4.208 4.320 -0.000 0.000 0.214 220 A C 2.002 179.317 177.584 -0.448 0.000 1.187 220 A CA 1.093 52.629 52.037 -0.835 0.000 0.614 220 A CB -0.327 18.451 19.000 -0.370 0.000 0.826 220 A HN 0.323 nan 8.150 nan 0.000 0.442 221 E N -0.757 119.278 120.200 -0.274 0.000 2.160 221 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 221 E C 1.645 178.145 176.600 -0.168 0.000 0.991 221 E CA 1.069 57.360 56.400 -0.182 0.000 0.810 221 E CB -0.250 29.375 29.700 -0.125 0.000 0.742 221 E HN 0.557 nan 8.360 nan 0.000 0.466 222 I N 1.005 121.463 120.570 -0.186 0.000 2.916 222 I HA -0.176 3.994 4.170 -0.000 0.000 0.267 222 I C 1.404 177.436 176.117 -0.142 0.000 1.263 222 I CA 1.170 62.387 61.300 -0.138 0.000 1.471 222 I CB 0.023 37.950 38.000 -0.122 0.000 1.089 222 I HN -0.103 nan 8.210 nan 0.000 0.468 223 R N 0.275 120.655 120.500 -0.201 0.000 2.432 223 R HA 0.305 4.645 4.340 -0.000 0.000 0.260 223 R C -0.017 176.178 176.300 -0.176 0.000 0.935 223 R CA -0.218 55.776 56.100 -0.176 0.000 1.080 223 R CB 0.183 30.366 30.300 -0.195 0.000 1.155 223 R HN 0.184 nan 8.270 nan 0.000 0.531 224 R N 0.997 121.412 120.500 -0.142 0.000 3.332 224 R HA -0.154 4.186 4.340 -0.000 0.000 0.263 224 R C -0.320 175.935 176.300 -0.075 0.000 1.053 224 R CA 1.021 57.070 56.100 -0.084 0.000 0.705 224 R CB -1.822 28.462 30.300 -0.028 0.000 1.166 224 R HN 0.292 nan 8.270 nan 0.000 0.427 225 M N -2.760 116.761 119.600 -0.131 0.000 2.716 225 M HA 0.506 4.986 4.480 -0.000 0.000 0.278 225 M C 0.311 176.539 176.300 -0.120 0.000 1.281 225 M CA -1.101 54.142 55.300 -0.096 0.000 0.814 225 M CB 1.856 34.358 32.600 -0.162 0.000 1.719 225 M HN 0.036 nan 8.290 nan 0.000 0.457 226 T N -1.308 113.167 114.554 -0.132 0.000 2.847 226 T HA 0.447 4.797 4.350 -0.000 0.000 0.279 226 T C 1.020 175.656 174.700 -0.106 0.000 0.984 226 T CA -0.852 61.142 62.100 -0.177 0.000 0.988 226 T CB 1.389 70.100 68.868 -0.261 0.000 1.040 226 T HN 0.458 nan 8.240 nan 0.000 0.528 227 V N 0.966 120.843 119.914 -0.061 0.000 2.358 227 V HA -0.107 4.013 4.120 -0.000 0.000 0.246 227 V C 2.665 178.783 176.094 0.041 0.000 1.047 227 V CA 1.088 63.442 62.300 0.090 0.000 1.035 227 V CB -0.885 31.071 31.823 0.222 0.000 0.658 227 V HN 0.768 nan 8.190 nan 0.000 0.452 228 I N 0.396 120.940 120.570 -0.044 0.000 2.145 228 I HA -0.310 3.860 4.170 -0.000 0.000 0.244 228 I C 2.533 178.543 176.117 -0.177 0.000 1.075 228 I CA 2.320 63.569 61.300 -0.084 0.000 1.332 228 I CB -0.899 37.025 38.000 -0.126 0.000 1.033 228 I HN 0.548 nan 8.210 nan 0.000 0.410 229 E N -0.242 119.745 120.200 -0.355 0.000 2.102 229 E HA -0.218 4.132 4.350 -0.000 0.000 0.190 229 E C 2.415 178.965 176.600 -0.083 0.000 0.971 229 E CA 0.424 56.605 56.400 -0.365 0.000 0.821 229 E CB -0.193 29.119 29.700 -0.647 0.000 0.777 229 E HN 0.468 nan 8.360 nan 0.000 0.460 230 Y N 0.675 120.878 120.300 -0.161 0.000 2.163 230 Y HA -0.123 4.427 4.550 -0.000 0.000 0.288 230 Y C 0.498 176.360 175.900 -0.063 0.000 1.136 230 Y CA 1.613 59.651 58.100 -0.105 0.000 1.147 230 Y CB 0.506 38.906 38.460 -0.101 0.000 0.987 230 Y HN -0.067 nan 8.280 nan 0.000 0.509 231 D N -0.366 119.974 120.400 -0.100 0.000 2.517 231 D HA 0.199 4.839 4.640 -0.000 0.000 0.263 231 D C -2.184 174.087 176.300 -0.049 0.000 1.233 231 D CA -2.103 51.787 54.000 -0.183 0.000 0.849 231 D CB 0.883 41.568 40.800 -0.191 0.000 1.261 231 D HN 0.043 nan 8.370 nan 0.000 0.516 232 P HA -0.156 nan 4.420 nan 0.000 0.222 232 P C 0.821 178.118 177.300 -0.005 0.000 1.142 232 P CA 0.814 63.910 63.100 -0.007 0.000 0.788 232 P CB 0.460 32.161 31.700 0.002 0.000 0.767 233 K N -0.570 119.816 120.400 -0.024 0.000 2.361 233 K HA 0.199 4.519 4.320 -0.000 0.000 0.196 233 K C 1.187 177.780 176.600 -0.011 0.000 1.039 233 K CA -0.089 56.187 56.287 -0.018 0.000 1.001 233 K CB -0.050 32.432 32.500 -0.030 0.000 0.795 233 K HN 0.058 nan 8.250 nan 0.000 0.495 234 A N 2.100 124.916 122.820 -0.006 0.000 2.555 234 A HA -0.093 4.227 4.320 -0.000 0.000 0.233 234 A C 1.148 178.735 177.584 0.005 0.000 1.060 234 A CA 0.266 52.308 52.037 0.009 0.000 0.759 234 A CB 0.284 19.308 19.000 0.040 0.000 0.995 234 A HN 0.229 nan 8.150 nan 0.000 0.506 235 K N 0.505 120.904 120.400 -0.001 0.000 2.148 235 K HA -0.191 4.129 4.320 -0.000 0.000 0.204 235 K C 1.878 178.455 176.600 -0.037 0.000 1.050 235 K CA 1.795 58.075 56.287 -0.012 0.000 0.942 235 K CB -0.041 32.454 32.500 -0.009 0.000 0.724 235 K HN 0.776 nan 8.250 nan 0.000 0.446 236 Q N 0.519 120.292 119.800 -0.045 0.000 2.167 236 Q HA -0.061 4.279 4.340 -0.000 0.000 0.202 236 Q C 1.666 177.573 176.000 -0.155 0.000 0.970 236 Q CA 1.697 57.418 55.803 -0.137 0.000 0.855 236 Q CB -0.254 28.438 28.738 -0.077 0.000 0.911 236 Q HN 0.393 nan 8.270 nan 0.000 0.438 237 A N 0.627 123.452 122.820 0.009 0.000 1.883 237 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 237 A C 1.807 179.408 177.584 0.028 0.000 1.186 237 A CA 1.897 53.988 52.037 0.090 0.000 0.624 237 A CB -0.802 18.237 19.000 0.066 0.000 0.822 237 A HN 0.468 nan 8.150 nan 0.000 0.444 238 D N -0.432 119.959 120.400 -0.015 0.000 2.219 238 D HA -0.103 4.537 4.640 -0.000 0.000 0.205 238 D C 1.795 178.061 176.300 -0.057 0.000 0.970 238 D CA 0.895 54.882 54.000 -0.021 0.000 0.851 238 D CB -0.175 40.620 40.800 -0.010 0.000 0.943 238 D HN 0.452 nan 8.370 nan 0.000 0.488 239 E N 0.212 120.336 120.200 -0.127 0.000 2.072 239 E HA -0.147 4.203 4.350 -0.000 0.000 0.191 239 E C 2.079 178.524 176.600 -0.259 0.000 0.985 239 E CA 0.733 57.048 56.400 -0.141 0.000 0.801 239 E CB -0.371 29.170 29.700 -0.264 0.000 0.750 239 E HN 0.465 nan 8.360 nan 0.000 0.452 240 Y N 0.917 121.169 120.300 -0.079 0.000 2.314 240 Y HA -0.028 4.522 4.550 -0.000 0.000 0.293 240 Y C 2.457 178.248 175.900 -0.182 0.000 1.129 240 Y CA 0.702 58.714 58.100 -0.146 0.000 1.201 240 Y CB -0.332 38.060 38.460 -0.112 0.000 0.999 240 Y HN -0.030 nan 8.280 nan 0.000 0.541 241 R N -0.196 120.304 120.500 0.000 0.000 2.075 241 R HA -0.111 4.229 4.340 -0.000 0.000 0.232 241 R C 2.514 178.752 176.300 -0.103 0.000 1.126 241 R CA 1.129 57.206 56.100 -0.038 0.000 0.963 241 R CB -0.592 29.701 30.300 -0.013 0.000 0.858 241 R HN 0.309 nan 8.270 nan 0.000 0.435 242 A N 1.355 124.084 122.820 -0.152 0.000 1.902 242 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 242 A C 2.090 179.477 177.584 -0.328 0.000 1.181 242 A CA 1.114 53.036 52.037 -0.191 0.000 0.623 242 A CB -0.463 18.458 19.000 -0.132 0.000 0.818 242 A HN 0.251 nan 8.150 nan 0.000 0.443 243 L N -0.166 120.731 121.223 -0.544 0.000 2.017 243 L HA -0.058 4.281 4.340 -0.000 0.000 0.208 243 L C 2.623 179.346 176.870 -0.245 0.000 1.073 243 L CA 2.251 56.822 54.840 -0.448 0.000 0.745 243 L CB -0.946 40.900 42.059 -0.355 0.000 0.894 243 L HN 0.344 nan 8.230 nan 0.000 0.432 244 A N -0.094 122.601 122.820 -0.208 0.000 1.851 244 A HA -0.230 4.090 4.320 -0.000 0.000 0.216 244 A C 2.331 179.827 177.584 -0.147 0.000 1.195 244 A CA 1.944 53.860 52.037 -0.201 0.000 0.622 244 A CB -0.633 18.266 19.000 -0.168 0.000 0.831 244 A HN 0.487 nan 8.150 nan 0.000 0.444 245 R N 0.008 120.448 120.500 -0.100 0.000 2.096 245 R HA -0.157 4.183 4.340 -0.000 0.000 0.240 245 R C 2.019 178.303 176.300 -0.027 0.000 1.139 245 R CA 1.848 57.921 56.100 -0.045 0.000 0.952 245 R CB -0.750 29.533 30.300 -0.028 0.000 0.854 245 R HN 0.606 nan 8.270 nan 0.000 0.436 246 K N 0.368 120.741 120.400 -0.045 0.000 2.209 246 K HA -0.054 4.266 4.320 -0.000 0.000 0.204 246 K C 2.110 178.708 176.600 -0.003 0.000 1.048 246 K CA 0.923 57.206 56.287 -0.006 0.000 0.940 246 K CB 0.015 32.519 32.500 0.007 0.000 0.729 246 K HN -0.010 nan 8.250 nan 0.000 0.451 247 V N 0.452 120.322 119.914 -0.073 0.000 2.346 247 V HA -0.174 3.946 4.120 -0.000 0.000 0.244 247 V C 2.168 178.301 176.094 0.066 0.000 1.037 247 V CA 1.150 63.396 62.300 -0.091 0.000 1.029 247 V CB -0.051 31.611 31.823 -0.268 0.000 0.663 247 V HN 0.037 nan 8.190 nan 0.000 0.454 248 V N 0.502 120.446 119.914 0.050 0.000 2.332 248 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 248 V C 1.818 178.015 176.094 0.172 0.000 1.055 248 V CA 2.219 64.631 62.300 0.186 0.000 1.038 248 V CB -0.592 31.310 31.823 0.132 0.000 0.651 248 V HN 0.603 nan 8.190 nan 0.000 0.450 249 D N -0.440 120.025 120.400 0.108 0.000 2.328 249 D HA 0.049 4.689 4.640 -0.000 0.000 0.226 249 D C 0.643 177.007 176.300 0.107 0.000 1.066 249 D CA -0.002 54.056 54.000 0.098 0.000 0.861 249 D CB -0.397 40.445 40.800 0.070 0.000 0.912 249 D HN 0.408 nan 8.370 nan 0.000 0.521 250 N N 1.510 120.292 118.700 0.136 0.000 2.492 250 N HA -0.040 4.700 4.740 -0.000 0.000 0.262 250 N C 0.732 176.330 175.510 0.147 0.000 1.202 250 N CA 0.392 53.538 53.050 0.159 0.000 0.926 250 N CB 0.581 39.212 38.487 0.239 0.000 1.078 250 N HN -0.254 nan 8.380 nan 0.000 0.454 251 K N 2.490 122.961 120.400 0.118 0.000 2.517 251 K HA 0.124 4.444 4.320 -0.000 0.000 0.210 251 K C -0.592 176.055 176.600 0.079 0.000 1.166 251 K CA -0.284 56.058 56.287 0.091 0.000 1.030 251 K CB 0.303 32.845 32.500 0.070 0.000 0.974 251 K HN 0.377 nan 8.250 nan 0.000 0.585 252 L N 3.143 124.421 121.223 0.093 0.000 2.328 252 L HA 0.278 4.618 4.340 -0.000 0.000 0.280 252 L C -1.029 175.877 176.870 0.060 0.000 1.111 252 L CA -0.163 54.721 54.840 0.073 0.000 0.909 252 L CB 0.146 42.253 42.059 0.079 0.000 1.277 252 L HN -0.131 nan 8.230 nan 0.000 0.433 253 L N 6.699 127.943 121.223 0.034 0.000 2.324 253 L HA 0.510 4.850 4.340 -0.000 0.000 0.274 253 L C -0.115 176.752 176.870 -0.005 0.000 1.012 253 L CA -0.364 54.477 54.840 0.002 0.000 0.859 253 L CB 1.336 43.397 42.059 0.004 0.000 1.224 253 L HN 0.406 nan 8.230 nan 0.000 0.429 254 V N 1.165 121.070 119.914 -0.015 0.000 3.158 254 V HA 0.648 4.768 4.120 -0.000 0.000 0.315 254 V C 0.022 176.103 176.094 -0.023 0.000 1.148 254 V CA -0.968 61.325 62.300 -0.012 0.000 1.042 254 V CB 2.791 34.612 31.823 -0.003 0.000 1.101 254 V HN 0.411 nan 8.190 nan 0.000 0.448 255 I N 3.818 124.378 120.570 -0.018 0.000 2.297 255 I HA 0.405 4.575 4.170 -0.000 0.000 0.291 255 I C -1.987 174.117 176.117 -0.023 0.000 1.033 255 I CA -1.686 59.601 61.300 -0.022 0.000 1.253 255 I CB 1.594 39.583 38.000 -0.018 0.000 1.396 255 I HN 0.631 nan 8.210 nan 0.000 0.476 256 P HA 0.125 nan 4.420 nan 0.000 0.274 256 P C -1.110 176.174 177.300 -0.027 0.000 1.256 256 P CA -0.467 62.617 63.100 -0.027 0.000 0.795 256 P CB 0.675 32.355 31.700 -0.034 0.000 1.038 257 N N 0.608 119.294 118.700 -0.023 0.000 2.800 257 N HA 0.307 5.047 4.740 -0.000 0.000 0.240 257 N C -2.548 172.946 175.510 -0.026 0.000 1.096 257 N CA -1.431 51.606 53.050 -0.022 0.000 0.877 257 N CB 0.294 38.773 38.487 -0.013 0.000 1.138 257 N HN 0.270 nan 8.380 nan 0.000 0.509 258 P HA -0.010 nan 4.420 nan 0.000 0.266 258 P C -0.033 177.247 177.300 -0.033 0.000 1.193 258 P CA 0.041 63.114 63.100 -0.045 0.000 0.770 258 P CB 0.662 32.324 31.700 -0.062 0.000 0.836 259 I N -1.172 119.380 120.570 -0.030 0.000 3.062 259 I HA 0.599 4.769 4.170 -0.000 0.000 0.318 259 I C 0.321 176.430 176.117 -0.014 0.000 1.026 259 I CA -0.828 60.464 61.300 -0.014 0.000 1.096 259 I CB 1.484 39.484 38.000 -0.001 0.000 1.348 259 I HN 0.250 nan 8.210 nan 0.000 0.543 260 T N -0.293 114.262 114.554 0.002 0.000 2.847 260 T HA 0.233 4.583 4.350 -0.000 0.000 0.279 260 T C 0.999 175.716 174.700 0.029 0.000 0.984 260 T CA -0.770 61.336 62.100 0.010 0.000 0.988 260 T CB 1.198 70.075 68.868 0.014 0.000 1.040 260 T HN 0.642 nan 8.240 nan 0.000 0.528 261 M N 0.665 120.293 119.600 0.047 0.000 2.108 261 M HA -0.103 4.377 4.480 -0.000 0.000 0.261 261 M C 1.640 177.977 176.300 0.061 0.000 1.066 261 M CA 1.583 56.929 55.300 0.078 0.000 1.107 261 M CB -1.412 31.243 32.600 0.092 0.000 1.356 261 M HN 0.712 nan 8.290 nan 0.000 0.406 262 D N 0.230 120.657 120.400 0.045 0.000 2.087 262 D HA -0.183 4.457 4.640 -0.000 0.000 0.192 262 D C 1.901 178.226 176.300 0.042 0.000 0.993 262 D CA 1.417 55.441 54.000 0.039 0.000 0.828 262 D CB -0.291 40.527 40.800 0.030 0.000 0.968 262 D HN 0.469 nan 8.370 nan 0.000 0.448 263 E N -0.027 120.195 120.200 0.037 0.000 2.114 263 E HA -0.211 4.139 4.350 -0.000 0.000 0.199 263 E C 2.113 178.742 176.600 0.049 0.000 1.008 263 E CA 0.520 56.944 56.400 0.039 0.000 0.810 263 E CB -0.140 29.578 29.700 0.029 0.000 0.739 263 E HN 0.125 nan 8.360 nan 0.000 0.456 264 L N 1.442 122.696 121.223 0.051 0.000 2.056 264 L HA -0.163 4.177 4.340 -0.000 0.000 0.207 264 L C 1.962 178.873 176.870 0.069 0.000 1.078 264 L CA 1.822 56.699 54.840 0.061 0.000 0.749 264 L CB -0.201 41.905 42.059 0.078 0.000 0.901 264 L HN 0.025 nan 8.230 nan 0.000 0.433 265 E N -0.609 119.631 120.200 0.067 0.000 2.106 265 E HA -0.223 4.127 4.350 -0.000 0.000 0.192 265 E C 1.974 178.615 176.600 0.068 0.000 0.984 265 E CA 1.318 57.756 56.400 0.063 0.000 0.806 265 E CB -0.034 29.697 29.700 0.052 0.000 0.750 265 E HN 0.629 nan 8.360 nan 0.000 0.458 266 E N 0.584 120.823 120.200 0.065 0.000 2.085 266 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 266 E C 2.092 178.756 176.600 0.105 0.000 0.994 266 E CA 0.740 57.181 56.400 0.068 0.000 0.801 266 E CB -0.070 29.664 29.700 0.056 0.000 0.743 266 E HN 0.097 nan 8.360 nan 0.000 0.453 267 L N 0.982 122.277 121.223 0.120 0.000 2.017 267 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 267 L C 2.046 179.058 176.870 0.237 0.000 1.073 267 L CA 1.531 56.483 54.840 0.187 0.000 0.745 267 L CB -0.369 41.756 42.059 0.109 0.000 0.894 267 L HN 0.129 nan 8.230 nan 0.000 0.432 268 L N -1.521 119.787 121.223 0.141 0.000 2.191 268 L HA -0.220 4.120 4.340 -0.000 0.000 0.212 268 L C 2.439 179.403 176.870 0.156 0.000 1.103 268 L CA 1.307 56.226 54.840 0.130 0.000 0.769 268 L CB -0.333 41.774 42.059 0.080 0.000 0.908 268 L HN 0.359 nan 8.230 nan 0.000 0.438 269 M N -1.160 118.518 119.600 0.130 0.000 2.287 269 M HA -0.155 4.325 4.480 -0.000 0.000 0.266 269 M C 2.090 178.440 176.300 0.083 0.000 1.079 269 M CA 1.182 56.536 55.300 0.090 0.000 1.146 269 M CB -0.186 32.448 32.600 0.057 0.000 1.374 269 M HN 0.137 nan 8.290 nan 0.000 0.435 270 E N 0.168 120.436 120.200 0.113 0.000 2.333 270 E HA -0.163 4.187 4.350 -0.000 0.000 0.198 270 E C 0.272 176.727 176.600 -0.241 0.000 1.007 270 E CA 0.968 57.344 56.400 -0.040 0.000 0.845 270 E CB 0.218 29.914 29.700 -0.007 0.000 0.766 270 E HN 0.419 nan 8.360 nan 0.000 0.507 271 F N -1.157 118.801 119.950 0.014 0.000 2.735 271 F HA 0.352 4.879 4.527 -0.000 0.000 0.304 271 F C 1.337 177.145 175.800 0.014 0.000 1.119 271 F CA 0.247 58.255 58.000 0.013 0.000 1.280 271 F CB 1.095 40.106 39.000 0.018 0.000 0.994 271 F HN 0.060 nan 8.300 nan 0.000 0.520 272 G N 0.476 109.350 108.800 0.122 0.000 2.270 272 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.268 272 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.268 272 G C 1.320 176.272 174.900 0.087 0.000 0.982 272 G CA 0.843 45.992 45.100 0.082 0.000 0.628 272 G HN 0.263 nan 8.290 nan 0.000 0.544 273 I N -0.165 120.475 120.570 0.116 0.000 2.335 273 I HA 0.060 4.230 4.170 -0.000 0.000 0.251 273 I C 1.628 177.781 176.117 0.060 0.000 1.129 273 I CA 1.669 63.018 61.300 0.082 0.000 1.402 273 I CB -0.812 37.236 38.000 0.080 0.000 1.069 273 I HN 0.566 nan 8.210 nan 0.000 0.424 274 M N 0.036 119.676 119.600 0.066 0.000 2.518 274 M HA 0.391 4.871 4.480 -0.000 0.000 0.300 274 M C -1.003 175.323 176.300 0.044 0.000 1.175 274 M CA -0.455 54.874 55.300 0.048 0.000 0.890 274 M CB 2.995 35.624 32.600 0.048 0.000 1.710 274 M HN -0.087 nan 8.290 nan 0.000 0.453 275 E N 1.387 121.605 120.200 0.030 0.000 2.222 275 E HA 0.509 4.859 4.350 -0.000 0.000 0.267 275 E C -0.758 175.854 176.600 0.020 0.000 0.963 275 E CA -1.010 55.404 56.400 0.024 0.000 0.837 275 E CB 2.174 31.885 29.700 0.017 0.000 1.183 275 E HN 0.600 nan 8.360 nan 0.000 0.403 276 V N -0.512 119.412 119.914 0.016 0.000 3.032 276 V HA 0.022 4.142 4.120 -0.000 0.000 0.307 276 V C -0.026 176.075 176.094 0.012 0.000 1.097 276 V CA 0.028 62.336 62.300 0.014 0.000 1.191 276 V CB 0.142 31.970 31.823 0.009 0.000 0.964 276 V HN 0.631 nan 8.190 nan 0.000 0.494 277 E N 1.311 121.518 120.200 0.011 0.000 2.113 277 E HA 0.238 4.588 4.350 -0.000 0.000 0.273 277 E C -0.935 175.669 176.600 0.007 0.000 0.924 277 E CA -0.517 55.888 56.400 0.009 0.000 0.764 277 E CB 1.265 30.971 29.700 0.010 0.000 1.104 277 E HN 0.783 nan 8.360 nan 0.000 0.406 278 D N 3.642 124.046 120.400 0.006 0.000 2.383 278 D HA -0.028 4.612 4.640 -0.000 0.000 0.245 278 D C 0.055 176.358 176.300 0.004 0.000 1.263 278 D CA 0.273 54.276 54.000 0.005 0.000 0.936 278 D CB 0.394 41.196 40.800 0.004 0.000 1.053 278 D HN 0.411 nan 8.370 nan 0.000 0.507 279 E N 1.328 121.531 120.200 0.005 0.000 2.416 279 E HA 0.013 4.363 4.350 -0.000 0.000 0.189 279 E C 0.912 177.514 176.600 0.004 0.000 1.091 279 E CA -0.013 56.390 56.400 0.004 0.000 0.889 279 E CB 0.372 30.075 29.700 0.005 0.000 1.015 279 E HN 0.324 nan 8.360 nan 0.000 0.479 280 S N 0.362 116.064 115.700 0.003 0.000 2.456 280 S HA 0.016 4.486 4.470 -0.000 0.000 0.224 280 S C 1.979 176.581 174.600 0.002 0.000 1.035 280 S CA 0.116 58.318 58.200 0.003 0.000 0.940 280 S CB 0.086 63.287 63.200 0.002 0.000 0.799 280 S HN 0.391 nan 8.310 nan 0.000 0.508 281 I N -0.414 120.158 120.570 0.002 0.000 3.427 281 I HA 0.202 4.372 4.170 -0.000 0.000 0.288 281 I C 0.106 176.224 176.117 0.002 0.000 1.249 281 I CA 0.014 61.315 61.300 0.002 0.000 1.421 281 I CB -0.505 37.496 38.000 0.002 0.000 1.086 281 I HN -0.149 nan 8.210 nan 0.000 0.448 282 V N 4.676 124.592 119.914 0.003 0.000 2.596 282 V HA 0.142 4.262 4.120 -0.000 0.000 0.260 282 V C 1.298 177.394 176.094 0.002 0.000 0.968 282 V CA 1.226 63.527 62.300 0.002 0.000 1.172 282 V CB -1.409 30.416 31.823 0.003 0.000 1.014 282 V HN 0.828 nan 8.190 nan 0.000 0.468 283 G N 3.475 112.276 108.800 0.002 0.000 2.181 283 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.152 283 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.152 283 G C -0.008 174.893 174.900 0.001 0.000 1.026 283 G CA -0.085 45.015 45.100 0.001 0.000 0.699 283 G HN 0.592 nan 8.290 nan 0.000 0.497 284 K N -1.086 119.315 120.400 0.001 0.000 2.642 284 K HA 0.889 5.209 4.320 -0.000 0.000 0.273 284 K C 0.911 177.511 176.600 0.001 0.000 1.029 284 K CA 0.048 56.336 56.287 0.001 0.000 1.071 284 K CB 1.045 33.546 32.500 0.001 0.000 1.451 284 K HN 0.141 nan 8.250 nan 0.000 0.559 285 T N -0.848 113.707 114.554 0.001 0.000 2.889 285 T HA 0.378 4.728 4.350 -0.000 0.000 0.118 285 T C -1.104 173.596 174.700 0.001 0.000 0.713 285 T CA -0.325 61.775 62.100 0.001 0.000 0.730 285 T CB 0.070 68.938 68.868 0.001 0.000 2.034 285 T HN 0.619 nan 8.240 nan 0.000 0.302 286 A N 0.000 122.820 122.820 0.001 0.000 2.254 286 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 286 A CA 0.000 52.037 52.037 0.001 0.000 0.836 286 A CB 0.000 19.000 19.000 0.000 0.000 0.831 286 A HN 0.000 nan 8.150 nan 0.000 0.486