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 1b77_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKLSKDTIAI LKNFASINSG ILLSQGKFIM TRAVNGTTYA EANISDEIDF DATA SEQUENCE DVALYDLNSF LSILSLVSDD AEISMHTDGN IKIADTRSTV YWPAADKSTI DATA SEQUENCE VFPNKPIQFP VASVITEIKA EDLQQLLRVS RGLQIDTIAI TNKDGKIVIN DATA SEQUENCE GYNKVEDSGL TRPKYSLTLT DYDGSNNFNF VINMANMKIQ PGNYKVMLWG DATA SEQUENCE AGDKVAAKFE SSQVSYVIAM EADSTHDF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.359 176.300 0.098 0.000 1.140 1 M CA 0.000 55.384 55.300 0.141 0.000 0.988 1 M CB 0.000 32.708 32.600 0.180 0.000 1.302 2 K N 1.282 121.715 120.400 0.054 0.000 2.426 2 K HA 0.817 5.137 4.320 -0.000 0.000 0.251 2 K C -1.765 174.837 176.600 0.003 0.000 0.941 2 K CA -0.745 55.556 56.287 0.023 0.000 0.808 2 K CB 2.925 35.428 32.500 0.005 0.000 1.265 2 K HN 0.654 nan 8.250 nan 0.000 0.432 3 L N 2.416 123.628 121.223 -0.018 0.000 2.319 3 L HA 0.298 4.638 4.340 -0.000 0.000 0.281 3 L C 0.276 177.110 176.870 -0.060 0.000 1.005 3 L CA -0.661 54.153 54.840 -0.042 0.000 0.828 3 L CB 1.755 43.785 42.059 -0.048 0.000 1.227 3 L HN 0.755 nan 8.230 nan 0.000 0.415 4 S N 2.155 117.820 115.700 -0.059 0.000 2.624 4 S HA 0.286 4.756 4.470 -0.000 0.000 0.263 4 S C 0.936 175.492 174.600 -0.073 0.000 1.287 4 S CA -0.775 57.389 58.200 -0.060 0.000 0.990 4 S CB 1.459 64.629 63.200 -0.051 0.000 0.950 4 S HN 0.524 nan 8.310 nan 0.000 0.561 5 K N 0.584 120.943 120.400 -0.067 0.000 2.147 5 K HA -0.111 4.209 4.320 -0.000 0.000 0.205 5 K C 1.274 177.830 176.600 -0.073 0.000 1.049 5 K CA 1.377 57.621 56.287 -0.071 0.000 0.936 5 K CB -0.418 32.046 32.500 -0.059 0.000 0.722 5 K HN 0.646 nan 8.250 nan 0.000 0.446 6 D N 0.207 120.566 120.400 -0.068 0.000 2.097 6 D HA -0.095 4.545 4.640 -0.000 0.000 0.197 6 D C 1.795 178.036 176.300 -0.099 0.000 0.984 6 D CA 1.284 55.241 54.000 -0.071 0.000 0.826 6 D CB -0.098 40.666 40.800 -0.061 0.000 0.973 6 D HN 0.137 nan 8.370 nan 0.000 0.460 7 T N 1.614 116.103 114.554 -0.107 0.000 2.708 7 T HA -0.091 4.259 4.350 -0.000 0.000 0.266 7 T C 2.263 176.863 174.700 -0.166 0.000 1.037 7 T CA 0.564 62.577 62.100 -0.146 0.000 1.146 7 T CB -0.228 68.566 68.868 -0.124 0.000 0.865 7 T HN 0.142 nan 8.240 nan 0.000 0.435 8 I N 1.343 121.835 120.570 -0.130 0.000 2.208 8 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 8 I C 2.877 178.921 176.117 -0.122 0.000 1.097 8 I CA 1.193 62.417 61.300 -0.127 0.000 1.363 8 I CB -0.470 37.459 38.000 -0.118 0.000 1.051 8 I HN 0.207 nan 8.210 nan 0.000 0.413 9 A N 0.851 123.607 122.820 -0.106 0.000 1.930 9 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 9 A C 2.266 179.792 177.584 -0.096 0.000 1.175 9 A CA 1.371 53.360 52.037 -0.080 0.000 0.627 9 A CB -0.675 18.290 19.000 -0.058 0.000 0.815 9 A HN 0.404 nan 8.150 nan 0.000 0.443 10 I N -0.603 119.868 120.570 -0.165 0.000 2.353 10 I HA -0.178 3.992 4.170 -0.000 0.000 0.248 10 I C 2.205 178.075 176.117 -0.411 0.000 1.119 10 I CA 0.748 61.895 61.300 -0.255 0.000 1.417 10 I CB -0.251 37.534 38.000 -0.359 0.000 1.078 10 I HN 0.259 nan 8.210 nan 0.000 0.421 11 L N 0.650 121.643 121.223 -0.383 0.000 2.191 11 L HA -0.205 4.135 4.340 -0.000 0.000 0.212 11 L C 2.559 179.373 176.870 -0.094 0.000 1.103 11 L CA 1.287 55.931 54.840 -0.326 0.000 0.769 11 L CB -0.414 41.518 42.059 -0.212 0.000 0.908 11 L HN 0.209 nan 8.230 nan 0.000 0.438 12 K N 0.108 120.469 120.400 -0.066 0.000 2.155 12 K HA -0.185 4.135 4.320 -0.000 0.000 0.203 12 K C 1.975 178.608 176.600 0.056 0.000 1.052 12 K CA 1.087 57.371 56.287 -0.005 0.000 0.948 12 K CB -0.041 32.446 32.500 -0.022 0.000 0.728 12 K HN 0.311 nan 8.250 nan 0.000 0.448 13 N N -0.049 118.707 118.700 0.092 0.000 2.188 13 N HA -0.149 4.591 4.740 -0.000 0.000 0.184 13 N C 1.561 177.248 175.510 0.295 0.000 1.018 13 N CA 0.941 54.103 53.050 0.188 0.000 0.858 13 N CB -0.006 38.634 38.487 0.254 0.000 0.989 13 N HN 0.038 nan 8.380 nan 0.000 0.426 14 F N 1.804 121.741 119.950 -0.022 0.000 2.134 14 F HA 0.033 4.560 4.527 -0.000 0.000 0.299 14 F C 2.670 178.449 175.800 -0.034 0.000 1.097 14 F CA 0.763 58.735 58.000 -0.045 0.000 1.264 14 F CB -1.201 37.741 39.000 -0.097 0.000 1.001 14 F HN 0.076 nan 8.300 nan 0.000 0.479 15 A N -0.341 122.579 122.820 0.167 0.000 2.070 15 A HA -0.173 4.147 4.320 -0.000 0.000 0.220 15 A C 2.296 179.907 177.584 0.046 0.000 1.159 15 A CA 1.821 53.906 52.037 0.079 0.000 0.656 15 A CB -1.034 18.000 19.000 0.056 0.000 0.800 15 A HN 0.411 nan 8.150 nan 0.000 0.453 16 S N -0.779 114.953 115.700 0.053 0.000 2.489 16 S HA 0.088 4.558 4.470 -0.000 0.000 0.228 16 S C 1.651 176.252 174.600 0.002 0.000 0.995 16 S CA 0.901 59.114 58.200 0.022 0.000 0.934 16 S CB -0.467 62.746 63.200 0.020 0.000 0.771 16 S HN 0.505 nan 8.310 nan 0.000 0.522 17 I N 0.930 121.501 120.570 0.002 0.000 2.585 17 I HA 0.179 4.349 4.170 -0.000 0.000 0.254 17 I C 0.623 176.721 176.117 -0.031 0.000 1.129 17 I CA 0.322 61.601 61.300 -0.034 0.000 1.455 17 I CB 0.037 37.985 38.000 -0.087 0.000 1.111 17 I HN 0.293 nan 8.210 nan 0.000 0.433 18 N N -0.180 118.508 118.700 -0.019 0.000 2.478 18 N HA 0.055 4.795 4.740 -0.000 0.000 0.291 18 N C 0.513 176.015 175.510 -0.013 0.000 1.090 18 N CA 0.026 53.065 53.050 -0.018 0.000 0.911 18 N CB 1.674 40.154 38.487 -0.011 0.000 1.546 18 N HN -0.037 nan 8.380 nan 0.000 0.500 19 S N 0.689 116.365 115.700 -0.040 0.000 2.469 19 S HA 0.083 4.553 4.470 -0.000 0.000 0.238 19 S C 0.980 175.541 174.600 -0.064 0.000 0.998 19 S CA 0.729 58.896 58.200 -0.054 0.000 0.957 19 S CB -0.097 63.042 63.200 -0.101 0.000 0.764 19 S HN 0.576 nan 8.310 nan 0.000 0.514 20 G N -0.102 108.660 108.800 -0.063 0.000 2.685 20 G HA2 0.782 4.742 3.960 -0.000 0.000 0.298 20 G HA3 0.782 4.742 3.960 -0.000 0.000 0.298 20 G C -1.285 173.626 174.900 0.018 0.000 1.277 20 G CA -0.978 44.103 45.100 -0.033 0.000 0.986 20 G HN 0.411 nan 8.290 nan 0.000 0.487 21 I N -1.021 119.559 120.570 0.017 0.000 2.947 21 I HA 0.476 4.646 4.170 -0.000 0.000 0.301 21 I C -2.047 174.031 176.117 -0.065 0.000 1.453 21 I CA -0.999 60.305 61.300 0.008 0.000 0.984 21 I CB 2.361 40.364 38.000 0.006 0.000 1.333 21 I HN 0.515 nan 8.210 nan 0.000 0.475 22 L N 6.587 127.742 121.223 -0.114 0.000 2.298 22 L HA 0.601 4.941 4.340 -0.000 0.000 0.284 22 L C -1.606 175.142 176.870 -0.204 0.000 1.013 22 L CA -0.152 54.530 54.840 -0.264 0.000 0.824 22 L CB 1.285 42.977 42.059 -0.612 0.000 1.221 22 L HN 0.429 nan 8.230 nan 0.000 0.418 23 L N 4.385 125.473 121.223 -0.225 0.000 2.289 23 L HA 0.584 4.924 4.340 -0.000 0.000 0.285 23 L C 0.064 176.808 176.870 -0.211 0.000 1.049 23 L CA -0.244 54.464 54.840 -0.219 0.000 0.804 23 L CB 1.516 43.403 42.059 -0.287 0.000 1.195 23 L HN 0.643 nan 8.230 nan 0.000 0.428 24 S N 1.540 117.158 115.700 -0.136 0.000 2.536 24 S HA 0.363 4.833 4.470 -0.000 0.000 0.298 24 S C -0.731 173.835 174.600 -0.057 0.000 1.083 24 S CA -0.832 57.319 58.200 -0.083 0.000 0.995 24 S CB 1.879 65.075 63.200 -0.008 0.000 1.058 24 S HN 0.500 nan 8.310 nan 0.000 0.488 25 Q N 0.908 120.683 119.800 -0.041 0.000 2.304 25 Q HA 0.422 4.762 4.340 -0.000 0.000 0.301 25 Q C 0.666 176.679 176.000 0.023 0.000 1.063 25 Q CA 0.604 56.400 55.803 -0.012 0.000 0.947 25 Q CB 0.240 28.987 28.738 0.015 0.000 1.201 25 Q HN 0.972 nan 8.270 nan 0.000 0.389 26 G N 1.405 110.221 108.800 0.026 0.000 2.334 26 G HA2 -0.103 3.856 3.960 -0.000 0.000 0.315 26 G HA3 -0.103 3.856 3.960 -0.000 0.000 0.315 26 G C -1.068 173.864 174.900 0.054 0.000 1.284 26 G CA -0.952 44.179 45.100 0.051 0.000 0.985 26 G HN 0.486 nan 8.290 nan 0.000 0.504 27 K N -0.272 120.177 120.400 0.082 0.000 2.832 27 K HA 0.419 4.739 4.320 -0.000 0.000 0.211 27 K C -0.846 175.844 176.600 0.150 0.000 1.112 27 K CA -0.109 56.221 56.287 0.072 0.000 1.108 27 K CB 0.430 32.960 32.500 0.050 0.000 0.899 27 K HN 0.329 nan 8.250 nan 0.000 0.464 28 F N 1.818 121.749 119.950 -0.031 0.000 2.556 28 F HA 0.507 5.034 4.527 -0.000 0.000 0.314 28 F C -1.146 174.643 175.800 -0.019 0.000 1.106 28 F CA -1.419 56.570 58.000 -0.018 0.000 0.911 28 F CB 1.191 40.193 39.000 0.004 0.000 1.190 28 F HN -0.038 nan 8.300 nan 0.000 0.448 29 I N 5.036 125.126 120.570 -0.800 0.000 2.730 29 I HA 0.795 4.965 4.170 -0.000 0.000 0.298 29 I C -1.349 174.362 176.117 -0.677 0.000 1.089 29 I CA -1.060 59.890 61.300 -0.584 0.000 1.041 29 I CB 2.342 40.119 38.000 -0.371 0.000 1.235 29 I HN 0.839 nan 8.210 nan 0.000 0.423 30 M N 2.963 122.390 119.600 -0.288 0.000 2.603 30 M HA 0.772 5.252 4.480 -0.000 0.000 0.275 30 M C -1.182 175.022 176.300 -0.161 0.000 1.226 30 M CA -0.384 54.754 55.300 -0.269 0.000 0.870 30 M CB 2.449 34.895 32.600 -0.257 0.000 1.716 30 M HN 0.730 nan 8.290 nan 0.000 0.482 31 T N -0.035 114.263 114.554 -0.427 0.000 2.802 31 T HA 0.719 5.069 4.350 -0.000 0.000 0.311 31 T C -2.135 172.412 174.700 -0.255 0.000 1.405 31 T CA -0.710 61.244 62.100 -0.244 0.000 1.016 31 T CB 2.451 71.176 68.868 -0.238 0.000 1.352 31 T HN 0.990 nan 8.240 nan 0.000 0.498 32 R N 1.316 121.782 120.500 -0.056 0.000 2.626 32 R HA 0.760 5.100 4.340 -0.000 0.000 0.274 32 R C -0.750 175.554 176.300 0.007 0.000 1.031 32 R CA -0.534 55.579 56.100 0.023 0.000 0.898 32 R CB 1.592 31.983 30.300 0.152 0.000 1.222 32 R HN 0.868 nan 8.270 nan 0.000 0.455 33 A N 2.442 125.264 122.820 0.003 0.000 2.466 33 A HA 0.157 4.477 4.320 -0.000 0.000 0.238 33 A C 1.173 178.761 177.584 0.008 0.000 1.074 33 A CA -0.331 51.705 52.037 -0.002 0.000 0.774 33 A CB 0.559 19.557 19.000 -0.003 0.000 1.015 33 A HN 0.621 nan 8.150 nan 0.000 0.498 34 V N 1.742 121.658 119.914 0.002 0.000 2.392 34 V HA -0.262 3.858 4.120 -0.000 0.000 0.249 34 V C 2.093 178.189 176.094 0.004 0.000 1.059 34 V CA 2.506 64.808 62.300 0.003 0.000 1.051 34 V CB -1.100 30.724 31.823 0.002 0.000 0.658 34 V HN 1.074 nan 8.190 nan 0.000 0.455 35 N N 0.576 119.279 118.700 0.005 0.000 2.449 35 N HA 0.139 4.879 4.740 -0.000 0.000 0.191 35 N C 1.361 176.880 175.510 0.015 0.000 1.161 35 N CA 0.850 53.905 53.050 0.008 0.000 0.863 35 N CB 0.003 38.494 38.487 0.008 0.000 0.980 35 N HN 0.445 nan 8.380 nan 0.000 0.458 36 G N -0.389 108.423 108.800 0.019 0.000 2.196 36 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.268 36 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.268 36 G C 1.086 176.013 174.900 0.045 0.000 0.975 36 G CA 1.320 46.439 45.100 0.031 0.000 0.648 36 G HN 0.665 nan 8.290 nan 0.000 0.538 37 T N -3.216 111.361 114.554 0.037 0.000 2.904 37 T HA 0.255 4.605 4.350 -0.000 0.000 0.267 37 T C 1.079 175.812 174.700 0.056 0.000 1.059 37 T CA 1.823 63.949 62.100 0.043 0.000 1.137 37 T CB 0.213 69.095 68.868 0.025 0.000 0.879 37 T HN 0.469 nan 8.240 nan 0.000 0.467 38 T N 1.363 115.946 114.554 0.048 0.000 2.824 38 T HA 0.541 4.891 4.350 -0.000 0.000 0.282 38 T C -1.857 172.901 174.700 0.096 0.000 0.993 38 T CA -0.636 61.499 62.100 0.058 0.000 0.967 38 T CB 1.554 70.419 68.868 -0.005 0.000 0.960 38 T HN 0.366 nan 8.240 nan 0.000 0.441 39 Y N 2.051 122.346 120.300 -0.009 0.000 2.485 39 Y HA 0.727 5.277 4.550 -0.000 0.000 0.345 39 Y C -0.944 174.887 175.900 -0.115 0.000 0.998 39 Y CA -0.882 57.183 58.100 -0.058 0.000 1.059 39 Y CB 1.253 39.707 38.460 -0.011 0.000 1.234 39 Y HN 0.808 nan 8.280 nan 0.000 0.461 40 A N 4.819 126.994 122.820 -1.074 0.000 2.515 40 A HA 0.742 5.062 4.320 -0.000 0.000 0.298 40 A C -1.619 175.199 177.584 -1.277 0.000 1.059 40 A CA -0.645 50.711 52.037 -1.134 0.000 0.698 40 A CB 1.559 19.759 19.000 -1.335 0.000 1.289 40 A HN 0.832 nan 8.150 nan 0.000 0.404 41 E N 0.240 120.052 120.200 -0.645 0.000 2.412 41 E HA 0.806 5.156 4.350 -0.000 0.000 0.279 41 E C -0.876 175.714 176.600 -0.017 0.000 0.984 41 E CA -0.825 55.410 56.400 -0.276 0.000 0.788 41 E CB 2.041 31.722 29.700 -0.030 0.000 1.277 41 E HN 1.813 nan 8.360 nan 0.000 0.455 42 A N 1.794 124.564 122.820 -0.084 0.000 2.594 42 A HA 0.477 4.797 4.320 -0.000 0.000 0.296 42 A C -1.690 175.898 177.584 0.006 0.000 1.056 42 A CA -0.931 51.097 52.037 -0.015 0.000 0.693 42 A CB 1.276 20.229 19.000 -0.077 0.000 1.278 42 A HN 0.672 nan 8.150 nan 0.000 0.408 43 N N 0.644 119.407 118.700 0.106 0.000 2.455 43 N HA 0.634 5.374 4.740 -0.000 0.000 0.280 43 N C -0.165 175.355 175.510 0.016 0.000 1.055 43 N CA -0.375 52.754 53.050 0.132 0.000 0.961 43 N CB 1.283 39.842 38.487 0.120 0.000 1.121 43 N HN 0.697 nan 8.380 nan 0.000 0.476 44 I N -1.772 118.798 120.570 -0.000 0.000 3.023 44 I HA 0.448 4.618 4.170 -0.000 0.000 0.312 44 I C 0.862 176.966 176.117 -0.021 0.000 1.056 44 I CA -0.880 60.394 61.300 -0.044 0.000 1.033 44 I CB 2.019 39.964 38.000 -0.091 0.000 1.233 44 I HN 0.430 nan 8.210 nan 0.000 0.462 45 S N -0.485 115.196 115.700 -0.032 0.000 2.558 45 S HA 0.164 4.634 4.470 -0.000 0.000 0.217 45 S C 0.206 174.796 174.600 -0.018 0.000 0.975 45 S CA -0.242 57.946 58.200 -0.020 0.000 0.912 45 S CB -0.521 62.665 63.200 -0.024 0.000 0.776 45 S HN 0.684 nan 8.310 nan 0.000 0.526 46 D N 2.009 122.393 120.400 -0.027 0.000 2.229 46 D HA 0.412 5.052 4.640 -0.000 0.000 0.249 46 D C -0.560 175.733 176.300 -0.011 0.000 1.027 46 D CA -0.157 53.831 54.000 -0.020 0.000 0.923 46 D CB 1.428 42.209 40.800 -0.032 0.000 1.174 46 D HN 0.233 nan 8.370 nan 0.000 0.443 47 E N 1.291 121.492 120.200 0.002 0.000 2.109 47 E HA 0.285 4.635 4.350 -0.000 0.000 0.278 47 E C -0.709 175.898 176.600 0.012 0.000 0.954 47 E CA -0.475 55.931 56.400 0.011 0.000 0.779 47 E CB 0.531 30.243 29.700 0.021 0.000 1.093 47 E HN 0.294 nan 8.360 nan 0.000 0.401 48 I N 4.584 125.148 120.570 -0.010 0.000 2.452 48 I HA 0.103 4.273 4.170 -0.000 0.000 0.287 48 I C 0.257 176.375 176.117 0.002 0.000 1.079 48 I CA -0.064 61.209 61.300 -0.046 0.000 1.387 48 I CB 0.743 38.673 38.000 -0.116 0.000 1.404 48 I HN 0.592 nan 8.210 nan 0.000 0.522 49 D N 6.101 126.555 120.400 0.090 0.000 2.402 49 D HA 0.119 4.759 4.640 -0.000 0.000 0.216 49 D C -0.345 176.138 176.300 0.305 0.000 1.128 49 D CA -0.132 53.971 54.000 0.173 0.000 0.833 49 D CB 0.059 40.966 40.800 0.178 0.000 0.971 49 D HN 0.279 nan 8.370 nan 0.000 0.503 50 F N -1.680 118.274 119.950 0.007 0.000 2.688 50 F HA 0.450 4.977 4.527 -0.000 0.000 0.308 50 F C -1.585 174.209 175.800 -0.010 0.000 1.117 50 F CA -1.446 56.557 58.000 0.004 0.000 0.976 50 F CB 0.845 39.853 39.000 0.013 0.000 1.291 50 F HN -0.334 nan 8.300 nan 0.000 0.439 51 D N 2.412 122.814 120.400 0.003 0.000 2.225 51 D HA 0.529 5.169 4.640 -0.000 0.000 0.248 51 D C -1.065 175.185 176.300 -0.083 0.000 1.096 51 D CA -0.238 53.691 54.000 -0.119 0.000 0.863 51 D CB 2.572 43.342 40.800 -0.050 0.000 1.156 51 D HN 0.587 nan 8.370 nan 0.000 0.450 52 V N 0.551 120.345 119.914 -0.200 0.000 3.023 52 V HA 0.517 4.637 4.120 -0.000 0.000 0.294 52 V C -1.552 174.446 176.094 -0.160 0.000 1.324 52 V CA -0.591 61.646 62.300 -0.106 0.000 0.979 52 V CB 2.026 33.841 31.823 -0.013 0.000 1.093 52 V HN 0.689 nan 8.190 nan 0.000 0.434 53 A N 6.588 129.350 122.820 -0.096 0.000 2.301 53 A HA 0.897 5.217 4.320 -0.000 0.000 0.312 53 A C -1.016 176.553 177.584 -0.025 0.000 1.182 53 A CA -0.509 51.473 52.037 -0.092 0.000 0.826 53 A CB 0.865 19.827 19.000 -0.064 0.000 1.134 53 A HN 0.907 nan 8.150 nan 0.000 0.501 54 L N 2.194 123.399 121.223 -0.030 0.000 2.325 54 L HA 0.292 4.632 4.340 -0.000 0.000 0.281 54 L C 0.465 177.422 176.870 0.145 0.000 1.004 54 L CA -0.450 54.411 54.840 0.036 0.000 0.823 54 L CB 1.547 43.525 42.059 -0.136 0.000 1.236 54 L HN 0.974 nan 8.230 nan 0.000 0.415 55 Y N 1.420 121.785 120.300 0.109 0.000 2.286 55 Y HA -0.029 4.521 4.550 -0.000 0.000 0.293 55 Y C 0.959 176.942 175.900 0.138 0.000 1.124 55 Y CA 1.183 59.347 58.100 0.107 0.000 1.178 55 Y CB 0.466 38.980 38.460 0.089 0.000 1.010 55 Y HN 0.521 nan 8.280 nan 0.000 0.536 56 D N 0.366 120.936 120.400 0.283 0.000 2.441 56 D HA 0.078 4.718 4.640 -0.000 0.000 0.287 56 D C 0.933 177.392 176.300 0.266 0.000 1.198 56 D CA -0.131 54.010 54.000 0.235 0.000 0.894 56 D CB 0.373 41.401 40.800 0.380 0.000 1.070 56 D HN 0.292 nan 8.370 nan 0.000 0.499 57 L N 3.777 125.074 121.223 0.124 0.000 2.042 57 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 57 L C 1.596 178.527 176.870 0.101 0.000 1.076 57 L CA 1.925 56.820 54.840 0.092 0.000 0.749 57 L CB -0.822 41.264 42.059 0.045 0.000 0.893 57 L HN 0.263 nan 8.230 nan 0.000 0.432 58 N N -1.136 117.613 118.700 0.082 0.000 2.084 58 N HA -0.177 4.563 4.740 -0.000 0.000 0.190 58 N C 1.827 177.364 175.510 0.044 0.000 1.030 58 N CA 1.671 54.753 53.050 0.052 0.000 0.849 58 N CB -0.157 38.360 38.487 0.049 0.000 1.012 58 N HN 0.412 nan 8.380 nan 0.000 0.423 59 S N -0.588 115.192 115.700 0.134 0.000 2.402 59 S HA -0.062 4.408 4.470 -0.000 0.000 0.229 59 S C 1.534 176.049 174.600 -0.143 0.000 1.021 59 S CA 0.554 58.863 58.200 0.180 0.000 0.974 59 S CB -0.439 63.056 63.200 0.492 0.000 0.800 59 S HN 0.451 nan 8.310 nan 0.000 0.484 60 F N 2.733 122.331 119.950 -0.586 0.000 2.075 60 F HA -0.060 4.467 4.527 -0.000 0.000 0.297 60 F C 1.762 177.184 175.800 -0.630 0.000 1.113 60 F CA 1.254 58.494 58.000 -1.265 0.000 1.218 60 F CB -0.601 37.791 39.000 -1.013 0.000 0.984 60 F HN 0.072 nan 8.300 nan 0.000 0.472 61 L N -0.374 120.618 121.223 -0.386 0.000 2.042 61 L HA -0.271 4.069 4.340 -0.000 0.000 0.210 61 L C 2.546 179.218 176.870 -0.329 0.000 1.076 61 L CA 1.608 56.226 54.840 -0.369 0.000 0.749 61 L CB -1.146 40.825 42.059 -0.147 0.000 0.893 61 L HN 0.121 nan 8.230 nan 0.000 0.432 62 S N -0.128 115.439 115.700 -0.222 0.000 2.383 62 S HA -0.134 4.336 4.470 -0.000 0.000 0.229 62 S C 1.967 176.459 174.600 -0.181 0.000 1.030 62 S CA 0.978 59.090 58.200 -0.147 0.000 1.002 62 S CB -0.188 62.977 63.200 -0.058 0.000 0.829 62 S HN 0.232 nan 8.310 nan 0.000 0.467 63 I N 1.647 122.057 120.570 -0.267 0.000 2.361 63 I HA -0.096 4.074 4.170 -0.000 0.000 0.251 63 I C 1.891 177.837 176.117 -0.284 0.000 1.133 63 I CA 1.179 62.341 61.300 -0.231 0.000 1.413 63 I CB -1.028 36.817 38.000 -0.258 0.000 1.073 63 I HN 0.310 nan 8.210 nan 0.000 0.424 64 L N 0.396 121.365 121.223 -0.424 0.000 2.275 64 L HA -0.154 4.186 4.340 -0.000 0.000 0.215 64 L C 2.527 179.267 176.870 -0.217 0.000 1.119 64 L CA 1.227 55.852 54.840 -0.360 0.000 0.790 64 L CB -0.556 41.234 42.059 -0.447 0.000 0.919 64 L HN 0.303 nan 8.230 nan 0.000 0.443 65 S N -0.280 115.309 115.700 -0.184 0.000 2.481 65 S HA -0.047 4.423 4.470 -0.000 0.000 0.231 65 S C 1.660 176.203 174.600 -0.095 0.000 0.996 65 S CA 0.537 58.663 58.200 -0.123 0.000 0.942 65 S CB -0.298 62.841 63.200 -0.101 0.000 0.768 65 S HN 0.452 nan 8.310 nan 0.000 0.520 66 L N 1.695 122.860 121.223 -0.097 0.000 2.592 66 L HA 0.321 4.660 4.340 -0.000 0.000 0.227 66 L C 0.589 177.418 176.870 -0.068 0.000 1.127 66 L CA -0.271 54.528 54.840 -0.068 0.000 0.884 66 L CB 0.152 42.180 42.059 -0.051 0.000 1.065 66 L HN 0.363 nan 8.230 nan 0.000 0.457 67 V N -5.584 114.277 119.914 -0.087 0.000 3.158 67 V HA 0.519 4.639 4.120 -0.000 0.000 0.315 67 V C 0.423 176.473 176.094 -0.074 0.000 1.148 67 V CA -1.005 61.247 62.300 -0.079 0.000 1.042 67 V CB 1.421 33.187 31.823 -0.094 0.000 1.101 67 V HN -0.039 nan 8.190 nan 0.000 0.448 68 S N 1.499 117.161 115.700 -0.063 0.000 2.552 68 S HA 0.021 4.491 4.470 -0.000 0.000 0.289 68 S C 0.796 175.359 174.600 -0.061 0.000 1.304 68 S CA 0.148 58.316 58.200 -0.054 0.000 1.063 68 S CB 0.144 63.318 63.200 -0.045 0.000 0.848 68 S HN 0.891 nan 8.310 nan 0.000 0.499 69 D N 1.907 122.274 120.400 -0.056 0.000 2.271 69 D HA -0.138 4.502 4.640 -0.000 0.000 0.207 69 D C 1.158 177.427 176.300 -0.052 0.000 0.983 69 D CA 1.088 55.053 54.000 -0.058 0.000 0.878 69 D CB -0.105 40.666 40.800 -0.050 0.000 0.920 69 D HN 0.749 nan 8.370 nan 0.000 0.479 70 D N -0.093 120.282 120.400 -0.043 0.000 2.463 70 D HA 0.145 4.785 4.640 -0.000 0.000 0.224 70 D C 0.237 176.517 176.300 -0.033 0.000 1.174 70 D CA -0.349 53.631 54.000 -0.033 0.000 0.829 70 D CB -0.172 40.612 40.800 -0.026 0.000 0.993 70 D HN -0.108 nan 8.370 nan 0.000 0.497 71 A N 0.870 123.663 122.820 -0.045 0.000 2.567 71 A HA 0.108 4.428 4.320 -0.000 0.000 0.240 71 A C 0.275 177.844 177.584 -0.026 0.000 1.053 71 A CA 0.028 52.038 52.037 -0.045 0.000 0.755 71 A CB 0.045 19.005 19.000 -0.068 0.000 0.978 71 A HN 0.251 nan 8.150 nan 0.000 0.507 72 E N 1.772 121.962 120.200 -0.017 0.000 2.229 72 E HA 0.480 4.830 4.350 -0.000 0.000 0.283 72 E C -0.616 175.995 176.600 0.019 0.000 1.030 72 E CA -0.163 56.240 56.400 0.005 0.000 0.836 72 E CB 0.685 30.385 29.700 -0.000 0.000 1.068 72 E HN 0.560 nan 8.360 nan 0.000 0.401 73 I N 3.729 124.341 120.570 0.070 0.000 2.433 73 I HA 0.582 4.752 4.170 -0.000 0.000 0.292 73 I C -1.004 175.180 176.117 0.112 0.000 1.001 73 I CA -0.140 61.234 61.300 0.122 0.000 1.119 73 I CB 1.029 39.166 38.000 0.230 0.000 1.289 73 I HN 0.744 nan 8.210 nan 0.000 0.438 74 S N 6.534 122.187 115.700 -0.078 0.000 2.688 74 S HA 0.490 4.960 4.470 -0.000 0.000 0.275 74 S C -0.789 173.406 174.600 -0.675 0.000 1.175 74 S CA -1.019 56.859 58.200 -0.537 0.000 0.818 74 S CB 1.541 64.571 63.200 -0.284 0.000 1.157 74 S HN 0.766 nan 8.310 nan 0.000 0.482 75 M N 2.347 121.402 119.600 -0.908 0.000 2.146 75 M HA 0.311 4.791 4.480 -0.000 0.000 0.357 75 M C 0.013 176.267 176.300 -0.078 0.000 1.261 75 M CA -0.353 54.698 55.300 -0.416 0.000 1.106 75 M CB 0.561 32.951 32.600 -0.350 0.000 1.612 75 M HN 0.932 nan 8.290 nan 0.000 0.470 76 H N 2.472 121.516 119.070 -0.044 0.000 2.544 76 H HA 0.140 4.696 4.556 -0.000 0.000 0.365 76 H C 0.406 175.727 175.328 -0.013 0.000 1.268 76 H CA 0.118 56.176 56.048 0.017 0.000 1.400 76 H CB 1.288 31.116 29.762 0.109 0.000 1.538 76 H HN 0.802 nan 8.280 nan 0.000 0.597 77 T N 0.794 114.976 114.554 -0.619 0.000 2.778 77 T HA -0.191 4.159 4.350 -0.000 0.000 0.269 77 T C 0.983 175.487 174.700 -0.327 0.000 1.050 77 T CA 1.666 63.484 62.100 -0.469 0.000 1.137 77 T CB -0.325 68.215 68.868 -0.548 0.000 0.860 77 T HN 0.651 nan 8.240 nan 0.000 0.468 78 D N -0.068 120.128 120.400 -0.340 0.000 2.328 78 D HA 0.243 4.883 4.640 -0.000 0.000 0.226 78 D C 1.448 177.721 176.300 -0.045 0.000 1.066 78 D CA 0.643 54.559 54.000 -0.140 0.000 0.861 78 D CB -0.563 40.179 40.800 -0.095 0.000 0.912 78 D HN 0.439 nan 8.370 nan 0.000 0.521 79 G N -0.164 108.624 108.800 -0.020 0.000 2.195 79 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.246 79 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.246 79 G C 0.136 175.085 174.900 0.081 0.000 0.984 79 G CA 0.024 45.139 45.100 0.026 0.000 0.633 79 G HN 0.511 nan 8.290 nan 0.000 0.525 80 N N -0.611 118.160 118.700 0.117 0.000 2.448 80 N HA 0.671 5.411 4.740 -0.000 0.000 0.274 80 N C 0.084 175.736 175.510 0.237 0.000 1.239 80 N CA -0.728 52.427 53.050 0.175 0.000 0.982 80 N CB 0.894 39.483 38.487 0.171 0.000 1.199 80 N HN 0.191 nan 8.380 nan 0.000 0.576 81 I N 0.696 121.443 120.570 0.294 0.000 2.396 81 I HA 0.202 4.372 4.170 -0.000 0.000 0.292 81 I C 0.128 176.431 176.117 0.310 0.000 0.999 81 I CA -0.313 61.173 61.300 0.309 0.000 1.310 81 I CB 1.142 39.378 38.000 0.393 0.000 1.404 81 I HN 0.341 nan 8.210 nan 0.000 0.496 82 K N 7.102 127.614 120.400 0.187 0.000 2.244 82 K HA 0.623 4.943 4.320 -0.000 0.000 0.260 82 K C -1.294 175.310 176.600 0.007 0.000 0.951 82 K CA -0.552 55.769 56.287 0.057 0.000 0.826 82 K CB 1.312 33.826 32.500 0.022 0.000 1.108 82 K HN 0.568 nan 8.250 nan 0.000 0.433 83 I N 3.812 124.331 120.570 -0.085 0.000 2.390 83 I HA 0.274 4.444 4.170 -0.000 0.000 0.283 83 I C -0.301 175.737 176.117 -0.132 0.000 1.016 83 I CA -0.776 60.486 61.300 -0.063 0.000 1.151 83 I CB 1.743 39.713 38.000 -0.051 0.000 1.293 83 I HN 0.630 nan 8.210 nan 0.000 0.458 84 A N 4.695 127.460 122.820 -0.092 0.000 2.310 84 A HA 0.429 4.749 4.320 -0.000 0.000 0.300 84 A C -0.502 177.038 177.584 -0.073 0.000 1.269 84 A CA -0.199 51.783 52.037 -0.091 0.000 0.909 84 A CB 0.340 19.305 19.000 -0.059 0.000 1.144 84 A HN 0.655 nan 8.150 nan 0.000 0.540 85 D N 1.477 121.829 120.400 -0.080 0.000 2.506 85 D HA 0.460 5.100 4.640 -0.000 0.000 0.254 85 D C 1.503 177.773 176.300 -0.049 0.000 1.089 85 D CA 0.011 53.973 54.000 -0.063 0.000 1.050 85 D CB 1.282 42.041 40.800 -0.069 0.000 1.221 85 D HN 0.330 nan 8.370 nan 0.000 0.589 86 T N 0.687 115.217 114.554 -0.040 0.000 2.544 86 T HA -0.192 4.158 4.350 -0.000 0.000 0.264 86 T C 1.261 175.944 174.700 -0.028 0.000 1.096 86 T CA 1.752 63.834 62.100 -0.031 0.000 1.181 86 T CB -0.159 68.693 68.868 -0.027 0.000 0.864 86 T HN 0.386 nan 8.240 nan 0.000 0.415 87 R N 0.908 121.390 120.500 -0.029 0.000 2.508 87 R HA 0.381 4.721 4.340 -0.000 0.000 0.300 87 R C 0.281 176.563 176.300 -0.030 0.000 0.970 87 R CA -0.138 55.948 56.100 -0.024 0.000 1.102 87 R CB 0.715 31.004 30.300 -0.018 0.000 1.246 87 R HN 0.432 nan 8.270 nan 0.000 0.539 88 S N -1.562 114.112 115.700 -0.045 0.000 2.697 88 S HA 0.711 5.181 4.470 -0.000 0.000 0.289 88 S C -0.518 174.021 174.600 -0.102 0.000 1.149 88 S CA -0.751 57.414 58.200 -0.059 0.000 0.850 88 S CB 2.452 65.621 63.200 -0.051 0.000 1.151 88 S HN -0.091 nan 8.310 nan 0.000 0.491 89 T N 0.812 115.275 114.554 -0.152 0.000 2.916 89 T HA 0.635 4.985 4.350 -0.000 0.000 0.298 89 T C -1.340 173.132 174.700 -0.380 0.000 1.031 89 T CA -0.545 61.375 62.100 -0.301 0.000 0.993 89 T CB 1.585 70.209 68.868 -0.406 0.000 1.045 89 T HN 0.639 nan 8.240 nan 0.000 0.454 90 V N 3.389 123.069 119.914 -0.391 0.000 2.487 90 V HA 0.495 4.615 4.120 -0.000 0.000 0.298 90 V C -1.339 174.577 176.094 -0.297 0.000 1.028 90 V CA -0.905 61.251 62.300 -0.241 0.000 0.860 90 V CB 1.109 32.905 31.823 -0.046 0.000 0.991 90 V HN 0.813 nan 8.190 nan 0.000 0.427 91 Y N 3.089 123.446 120.300 0.094 0.000 2.342 91 Y HA 0.521 5.071 4.550 -0.000 0.000 0.334 91 Y C -0.148 175.898 175.900 0.244 0.000 1.067 91 Y CA -0.594 57.572 58.100 0.110 0.000 1.128 91 Y CB 1.591 40.057 38.460 0.009 0.000 1.200 91 Y HN 0.640 nan 8.280 nan 0.000 0.464 92 W N 6.514 127.962 121.300 0.246 0.000 2.785 92 W HA 0.368 5.028 4.660 -0.000 0.000 0.333 92 W C -2.936 173.683 176.519 0.167 0.000 1.062 92 W CA -2.472 55.005 57.345 0.220 0.000 1.233 92 W CB 2.546 32.200 29.460 0.324 0.000 1.413 92 W HN 0.364 nan 8.180 nan 0.000 0.489 93 P HA 0.139 nan 4.420 nan 0.000 0.268 93 P C -0.696 176.677 177.300 0.121 0.000 1.204 93 P CA 0.187 63.260 63.100 -0.046 0.000 0.768 93 P CB 1.083 32.661 31.700 -0.202 0.000 0.842 94 A N 3.249 126.137 122.820 0.112 0.000 2.289 94 A HA 0.597 4.917 4.320 -0.000 0.000 0.298 94 A C 0.419 178.044 177.584 0.069 0.000 1.208 94 A CA -0.574 51.533 52.037 0.116 0.000 0.845 94 A CB 0.242 19.313 19.000 0.117 0.000 1.125 94 A HN 0.640 nan 8.150 nan 0.000 0.517 95 A N 2.370 125.238 122.820 0.079 0.000 2.302 95 A HA 0.517 4.837 4.320 -0.000 0.000 0.285 95 A C 0.003 177.618 177.584 0.051 0.000 1.105 95 A CA -0.301 51.776 52.037 0.067 0.000 0.816 95 A CB 0.161 19.250 19.000 0.149 0.000 1.067 95 A HN 0.887 nan 8.150 nan 0.000 0.489 96 D N 0.624 121.047 120.400 0.038 0.000 2.351 96 D HA 0.196 4.836 4.640 -0.000 0.000 0.251 96 D C 1.078 177.428 176.300 0.084 0.000 1.137 96 D CA -0.101 53.926 54.000 0.045 0.000 0.879 96 D CB 0.669 41.487 40.800 0.030 0.000 1.181 96 D HN 0.491 nan 8.370 nan 0.000 0.448 97 K N 1.283 121.735 120.400 0.086 0.000 2.144 97 K HA -0.217 4.103 4.320 -0.000 0.000 0.209 97 K C 1.906 178.652 176.600 0.243 0.000 1.047 97 K CA 1.615 57.995 56.287 0.154 0.000 0.927 97 K CB -0.186 32.412 32.500 0.163 0.000 0.716 97 K HN 0.575 nan 8.250 nan 0.000 0.454 98 S N 0.204 116.002 115.700 0.165 0.000 2.500 98 S HA -0.102 4.368 4.470 -0.000 0.000 0.239 98 S C 1.697 176.381 174.600 0.139 0.000 0.989 98 S CA 1.466 59.749 58.200 0.139 0.000 0.951 98 S CB -0.494 62.758 63.200 0.087 0.000 0.759 98 S HN 0.404 nan 8.310 nan 0.000 0.523 99 T N 0.032 114.684 114.554 0.163 0.000 3.122 99 T HA 0.489 4.839 4.350 -0.000 0.000 0.250 99 T C 0.424 175.303 174.700 0.297 0.000 1.067 99 T CA -0.402 61.822 62.100 0.206 0.000 0.966 99 T CB -0.905 68.059 68.868 0.160 0.000 1.002 99 T HN 0.714 nan 8.240 nan 0.000 0.542 100 I N -2.599 118.125 120.570 0.257 0.000 2.969 100 I HA 0.834 5.004 4.170 -0.000 0.000 0.307 100 I C -1.383 174.877 176.117 0.239 0.000 1.149 100 I CA -1.869 59.569 61.300 0.230 0.000 1.008 100 I CB 2.374 40.512 38.000 0.230 0.000 1.232 100 I HN -0.304 nan 8.210 nan 0.000 0.435 101 V N 4.257 124.267 119.914 0.160 0.000 2.427 101 V HA 0.641 4.761 4.120 -0.000 0.000 0.286 101 V C -0.547 175.645 176.094 0.163 0.000 1.034 101 V CA -0.260 62.081 62.300 0.068 0.000 0.893 101 V CB 1.149 32.978 31.823 0.011 0.000 0.982 101 V HN 0.701 nan 8.190 nan 0.000 0.452 102 F N 3.639 123.609 119.950 0.034 0.000 2.668 102 F HA 0.852 5.379 4.527 -0.000 0.000 0.309 102 F C -3.173 172.662 175.800 0.058 0.000 1.117 102 F CA -2.904 55.119 58.000 0.037 0.000 0.951 102 F CB 0.938 39.958 39.000 0.033 0.000 1.323 102 F HN 0.254 nan 8.300 nan 0.000 0.451 103 P HA 0.288 nan 4.420 nan 0.000 0.276 103 P C -0.090 177.393 177.300 0.304 0.000 1.243 103 P CA -0.384 62.847 63.100 0.218 0.000 0.768 103 P CB 0.710 32.605 31.700 0.325 0.000 0.856 104 N N 2.979 121.773 118.700 0.157 0.000 2.446 104 N HA -0.050 4.690 4.740 -0.000 0.000 0.179 104 N C 0.062 175.680 175.510 0.180 0.000 1.054 104 N CA -0.081 53.094 53.050 0.210 0.000 0.905 104 N CB 0.088 38.631 38.487 0.093 0.000 0.973 104 N HN 0.379 nan 8.380 nan 0.000 0.448 105 K N -0.142 120.352 120.400 0.156 0.000 2.562 105 K HA 0.385 4.705 4.320 -0.000 0.000 0.267 105 K C -3.288 173.404 176.600 0.153 0.000 0.938 105 K CA -1.726 54.642 56.287 0.134 0.000 0.840 105 K CB 1.769 34.307 32.500 0.064 0.000 1.390 105 K HN -0.250 nan 8.250 nan 0.000 0.428 106 P HA 0.047 nan 4.420 nan 0.000 0.269 106 P C -0.211 177.086 177.300 -0.006 0.000 1.217 106 P CA -0.336 62.913 63.100 0.248 0.000 0.783 106 P CB 0.426 32.277 31.700 0.251 0.000 0.898 107 I N 1.773 122.201 120.570 -0.237 0.000 2.395 107 I HA 0.146 4.316 4.170 -0.000 0.000 0.289 107 I C 0.723 176.757 176.117 -0.139 0.000 1.023 107 I CA -0.153 60.932 61.300 -0.359 0.000 1.350 107 I CB 0.414 37.945 38.000 -0.782 0.000 1.409 107 I HN 0.363 nan 8.210 nan 0.000 0.507 108 Q N 5.201 124.928 119.800 -0.121 0.000 2.466 108 Q HA 0.306 4.646 4.340 -0.000 0.000 0.242 108 Q C -0.787 175.144 176.000 -0.115 0.000 1.046 108 Q CA -0.422 55.331 55.803 -0.084 0.000 0.841 108 Q CB 0.554 29.232 28.738 -0.100 0.000 1.193 108 Q HN 0.367 nan 8.270 nan 0.000 0.508 109 F N 5.530 125.353 119.950 -0.211 0.000 2.538 109 F HA 0.314 4.841 4.527 -0.000 0.000 0.371 109 F C -1.463 174.123 175.800 -0.357 0.000 1.087 109 F CA -1.662 56.169 58.000 -0.282 0.000 1.250 109 F CB 0.479 39.364 39.000 -0.193 0.000 1.110 109 F HN 0.477 nan 8.300 nan 0.000 0.570 110 P HA 0.013 nan 4.420 nan 0.000 0.271 110 P C -0.611 176.283 177.300 -0.677 0.000 1.244 110 P CA -0.401 62.092 63.100 -1.010 0.000 0.793 110 P CB 0.829 31.495 31.700 -1.723 0.000 0.984 111 V N 0.547 120.227 119.914 -0.390 0.000 2.599 111 V HA 0.261 4.381 4.120 -0.000 0.000 0.300 111 V C 0.459 176.485 176.094 -0.114 0.000 1.034 111 V CA -0.154 62.051 62.300 -0.157 0.000 1.115 111 V CB -0.194 31.585 31.823 -0.072 0.000 0.934 111 V HN 0.824 nan 8.190 nan 0.000 0.485 112 A N 5.438 128.258 122.820 -0.000 0.000 2.498 112 A HA 0.359 4.679 4.320 -0.000 0.000 0.239 112 A C 1.308 178.878 177.584 -0.024 0.000 1.068 112 A CA 0.637 52.695 52.037 0.036 0.000 0.766 112 A CB 0.319 19.346 19.000 0.044 0.000 1.003 112 A HN 1.132 nan 8.150 nan 0.000 0.497 113 S N -0.172 115.424 115.700 -0.173 0.000 2.406 113 S HA 0.201 4.671 4.470 -0.000 0.000 0.224 113 S C 0.376 174.790 174.600 -0.310 0.000 1.030 113 S CA 1.005 58.941 58.200 -0.440 0.000 0.958 113 S CB -0.055 62.383 63.200 -1.270 0.000 0.811 113 S HN 0.751 nan 8.310 nan 0.000 0.489 114 V N 1.110 120.837 119.914 -0.312 0.000 3.048 114 V HA 0.519 4.639 4.120 -0.000 0.000 0.303 114 V C -1.147 174.861 176.094 -0.144 0.000 1.214 114 V CA -0.853 61.360 62.300 -0.146 0.000 0.984 114 V CB 1.957 33.599 31.823 -0.301 0.000 1.054 114 V HN 0.145 nan 8.190 nan 0.000 0.430 115 I N 2.203 122.754 120.570 -0.032 0.000 2.509 115 I HA 0.748 4.918 4.170 -0.000 0.000 0.293 115 I C 0.061 176.173 176.117 -0.010 0.000 1.020 115 I CA -0.096 61.177 61.300 -0.045 0.000 1.088 115 I CB 2.313 40.309 38.000 -0.006 0.000 1.267 115 I HN 0.863 nan 8.210 nan 0.000 0.430 116 T N 4.290 118.814 114.554 -0.050 0.000 2.618 116 T HA 0.616 4.966 4.350 -0.000 0.000 0.286 116 T C -1.909 172.779 174.700 -0.020 0.000 1.027 116 T CA -0.427 61.670 62.100 -0.005 0.000 1.063 116 T CB 1.841 70.713 68.868 0.006 0.000 1.440 116 T HN 0.821 nan 8.240 nan 0.000 0.505 117 E N 0.177 120.387 120.200 0.016 0.000 2.388 117 E HA 0.592 4.942 4.350 -0.000 0.000 0.280 117 E C -1.790 174.861 176.600 0.085 0.000 1.019 117 E CA -0.945 55.480 56.400 0.043 0.000 0.806 117 E CB 1.570 31.300 29.700 0.050 0.000 1.246 117 E HN 0.642 nan 8.360 nan 0.000 0.443 118 I N 1.348 122.003 120.570 0.142 0.000 2.533 118 I HA 0.424 4.594 4.170 -0.000 0.000 0.290 118 I C -1.024 175.201 176.117 0.180 0.000 1.056 118 I CA -0.777 60.622 61.300 0.165 0.000 1.057 118 I CB 1.517 39.641 38.000 0.207 0.000 1.240 118 I HN 0.534 nan 8.210 nan 0.000 0.423 119 K N 4.977 125.457 120.400 0.133 0.000 2.126 119 K HA 0.439 4.759 4.320 -0.000 0.000 0.257 119 K C 1.009 177.687 176.600 0.130 0.000 1.007 119 K CA 0.188 56.543 56.287 0.113 0.000 0.928 119 K CB 1.103 33.650 32.500 0.079 0.000 1.013 119 K HN 0.730 nan 8.250 nan 0.000 0.473 120 A N 2.190 125.075 122.820 0.109 0.000 1.892 120 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 120 A C 1.830 179.466 177.584 0.087 0.000 1.188 120 A CA 1.804 53.906 52.037 0.109 0.000 0.631 120 A CB -0.507 18.536 19.000 0.072 0.000 0.822 120 A HN 0.872 nan 8.150 nan 0.000 0.447 121 E N -0.453 119.789 120.200 0.069 0.000 2.072 121 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 121 E C 1.571 178.212 176.600 0.068 0.000 0.985 121 E CA 1.048 57.482 56.400 0.058 0.000 0.801 121 E CB -0.292 29.437 29.700 0.049 0.000 0.750 121 E HN 0.560 nan 8.360 nan 0.000 0.452 122 D N 1.119 121.570 120.400 0.085 0.000 2.104 122 D HA -0.166 4.474 4.640 -0.000 0.000 0.194 122 D C 2.024 178.386 176.300 0.103 0.000 0.994 122 D CA 0.704 54.766 54.000 0.104 0.000 0.830 122 D CB -0.349 40.516 40.800 0.108 0.000 0.959 122 D HN 0.063 nan 8.370 nan 0.000 0.452 123 L N 0.884 122.166 121.223 0.098 0.000 2.017 123 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 123 L C 2.255 179.138 176.870 0.022 0.000 1.073 123 L CA 1.811 56.690 54.840 0.065 0.000 0.745 123 L CB -0.760 41.350 42.059 0.084 0.000 0.894 123 L HN 0.006 nan 8.230 nan 0.000 0.432 124 Q N -0.941 118.878 119.800 0.032 0.000 2.096 124 Q HA -0.307 4.033 4.340 -0.000 0.000 0.204 124 Q C 2.335 178.326 176.000 -0.015 0.000 0.982 124 Q CA 2.254 58.061 55.803 0.007 0.000 0.850 124 Q CB -0.204 28.547 28.738 0.021 0.000 0.901 124 Q HN 0.755 nan 8.270 nan 0.000 0.422 125 Q N -0.136 119.667 119.800 0.005 0.000 2.079 125 Q HA -0.176 4.164 4.340 -0.000 0.000 0.200 125 Q C 2.199 178.125 176.000 -0.123 0.000 0.974 125 Q CA 1.168 56.957 55.803 -0.023 0.000 0.840 125 Q CB -0.092 28.679 28.738 0.055 0.000 0.898 125 Q HN 0.422 nan 8.270 nan 0.000 0.430 126 L N 0.497 121.679 121.223 -0.068 0.000 2.012 126 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 126 L C 1.894 178.655 176.870 -0.183 0.000 1.073 126 L CA 1.583 56.334 54.840 -0.147 0.000 0.748 126 L CB -0.525 41.556 42.059 0.038 0.000 0.891 126 L HN 0.260 nan 8.230 nan 0.000 0.431 127 L N -0.586 120.567 121.223 -0.118 0.000 2.093 127 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 127 L C 2.704 179.504 176.870 -0.117 0.000 1.085 127 L CA 1.346 56.117 54.840 -0.115 0.000 0.755 127 L CB -1.108 40.891 42.059 -0.099 0.000 0.904 127 L HN 0.212 nan 8.230 nan 0.000 0.435 128 R N -0.823 119.609 120.500 -0.113 0.000 2.062 128 R HA -0.052 4.288 4.340 -0.000 0.000 0.231 128 R C 2.317 178.538 176.300 -0.132 0.000 1.136 128 R CA 1.352 57.392 56.100 -0.100 0.000 0.948 128 R CB -1.203 29.051 30.300 -0.077 0.000 0.845 128 R HN 0.274 nan 8.270 nan 0.000 0.430 129 V N 0.954 120.743 119.914 -0.208 0.000 2.667 129 V HA -0.144 3.976 4.120 -0.000 0.000 0.252 129 V C 2.069 178.023 176.094 -0.233 0.000 1.065 129 V CA 1.551 63.703 62.300 -0.247 0.000 1.083 129 V CB -0.167 31.412 31.823 -0.407 0.000 0.692 129 V HN 0.249 nan 8.190 nan 0.000 0.468 130 S N 0.030 115.585 115.700 -0.242 0.000 2.374 130 S HA -0.246 4.224 4.470 -0.000 0.000 0.227 130 S C 2.000 176.543 174.600 -0.096 0.000 1.037 130 S CA 2.064 60.169 58.200 -0.159 0.000 1.024 130 S CB -0.319 62.806 63.200 -0.125 0.000 0.861 130 S HN 0.583 nan 8.310 nan 0.000 0.456 131 R N 0.438 120.884 120.500 -0.089 0.000 2.115 131 R HA 0.014 4.354 4.340 -0.000 0.000 0.230 131 R C 2.424 178.694 176.300 -0.051 0.000 1.111 131 R CA 1.155 57.218 56.100 -0.061 0.000 0.976 131 R CB -0.610 29.656 30.300 -0.057 0.000 0.870 131 R HN 0.444 nan 8.270 nan 0.000 0.445 132 G N -0.675 108.087 108.800 -0.063 0.000 2.572 132 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.216 132 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.216 132 G C 0.964 175.841 174.900 -0.038 0.000 1.133 132 G CA 0.204 45.275 45.100 -0.047 0.000 0.791 132 G HN 0.194 nan 8.290 nan 0.000 0.538 133 L N -0.559 120.637 121.223 -0.045 0.000 2.910 133 L HA 0.250 4.590 4.340 -0.000 0.000 0.252 133 L C 0.500 177.362 176.870 -0.012 0.000 1.195 133 L CA -0.284 54.541 54.840 -0.025 0.000 1.003 133 L CB 0.321 42.364 42.059 -0.028 0.000 1.328 133 L HN 0.077 nan 8.230 nan 0.000 0.540 134 Q N 0.293 120.083 119.800 -0.016 0.000 2.453 134 Q HA -0.187 4.153 4.340 -0.000 0.000 0.294 134 Q C -0.282 175.723 176.000 0.008 0.000 1.295 134 Q CA 0.956 56.757 55.803 -0.004 0.000 0.853 134 Q CB -1.812 26.929 28.738 0.005 0.000 1.193 134 Q HN 0.469 nan 8.270 nan 0.000 0.461 135 I N 1.411 121.979 120.570 -0.002 0.000 2.363 135 I HA 0.043 4.213 4.170 -0.000 0.000 0.292 135 I C 0.981 177.111 176.117 0.023 0.000 1.075 135 I CA 0.038 61.351 61.300 0.022 0.000 1.333 135 I CB 0.645 38.645 38.000 0.001 0.000 1.415 135 I HN 0.261 nan 8.210 nan 0.000 0.502 136 D N 3.022 123.450 120.400 0.046 0.000 2.398 136 D HA 0.023 4.663 4.640 -0.000 0.000 0.210 136 D C 0.366 176.697 176.300 0.051 0.000 1.094 136 D CA 0.092 54.112 54.000 0.034 0.000 0.839 136 D CB 0.446 41.263 40.800 0.029 0.000 0.963 136 D HN 0.492 nan 8.370 nan 0.000 0.506 137 T N -1.366 113.244 114.554 0.094 0.000 2.982 137 T HA 0.584 4.934 4.350 -0.000 0.000 0.321 137 T C -0.383 174.440 174.700 0.205 0.000 1.229 137 T CA -1.074 61.098 62.100 0.120 0.000 1.044 137 T CB 1.467 70.397 68.868 0.103 0.000 1.184 137 T HN 0.245 nan 8.240 nan 0.000 0.477 138 I N -0.246 120.437 120.570 0.189 0.000 2.846 138 I HA 0.995 5.165 4.170 -0.000 0.000 0.307 138 I C -0.684 175.591 176.117 0.264 0.000 1.053 138 I CA -1.723 59.722 61.300 0.241 0.000 1.050 138 I CB 2.034 40.137 38.000 0.171 0.000 1.239 138 I HN 0.988 nan 8.210 nan 0.000 0.439 139 A N 5.417 128.426 122.820 0.315 0.000 2.359 139 A HA 0.765 5.085 4.320 -0.000 0.000 0.303 139 A C -0.856 176.887 177.584 0.265 0.000 1.066 139 A CA -0.524 51.685 52.037 0.288 0.000 0.730 139 A CB 0.955 20.143 19.000 0.315 0.000 1.211 139 A HN 0.696 nan 8.150 nan 0.000 0.439 140 I N 2.296 123.044 120.570 0.296 0.000 2.304 140 I HA 0.464 4.634 4.170 -0.000 0.000 0.291 140 I C 0.463 176.826 176.117 0.410 0.000 1.018 140 I CA -0.001 61.488 61.300 0.314 0.000 1.260 140 I CB 1.612 39.793 38.000 0.301 0.000 1.390 140 I HN 0.634 nan 8.210 nan 0.000 0.475 141 T N 4.928 119.652 114.554 0.283 0.000 2.865 141 T HA 0.348 4.698 4.350 -0.000 0.000 0.294 141 T C -1.029 173.616 174.700 -0.092 0.000 1.119 141 T CA -0.905 61.264 62.100 0.115 0.000 1.007 141 T CB 1.370 70.242 68.868 0.006 0.000 1.225 141 T HN 0.692 nan 8.240 nan 0.000 0.515 142 N N 2.620 120.970 118.700 -0.583 0.000 2.434 142 N HA 0.349 5.089 4.740 -0.000 0.000 0.272 142 N C -0.887 174.515 175.510 -0.179 0.000 1.040 142 N CA -0.576 52.206 53.050 -0.446 0.000 0.956 142 N CB 1.323 39.349 38.487 -0.768 0.000 1.108 142 N HN 0.658 nan 8.380 nan 0.000 0.481 143 K N 1.970 122.346 120.400 -0.039 0.000 2.535 143 K HA 0.105 4.425 4.320 -0.000 0.000 0.251 143 K C -1.166 175.448 176.600 0.023 0.000 0.942 143 K CA -0.407 55.871 56.287 -0.015 0.000 0.798 143 K CB 1.079 33.569 32.500 -0.016 0.000 1.267 143 K HN 0.465 nan 8.250 nan 0.000 0.434 144 D N 3.199 123.609 120.400 0.016 0.000 2.702 144 D HA -0.206 4.434 4.640 -0.000 0.000 0.233 144 D C 0.532 176.856 176.300 0.040 0.000 1.164 144 D CA 1.915 55.927 54.000 0.020 0.000 0.638 144 D CB -0.884 39.922 40.800 0.011 0.000 1.041 144 D HN 1.117 nan 8.370 nan 0.000 0.422 145 G N -0.306 108.534 108.800 0.066 0.000 2.143 145 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.248 145 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.248 145 G C 0.217 175.197 174.900 0.133 0.000 0.991 145 G CA 0.963 46.114 45.100 0.083 0.000 0.689 145 G HN 0.515 nan 8.290 nan 0.000 0.522 146 K N -0.775 119.713 120.400 0.147 0.000 2.509 146 K HA 0.671 4.991 4.320 -0.000 0.000 0.266 146 K C -0.498 176.193 176.600 0.152 0.000 0.987 146 K CA -1.218 55.160 56.287 0.150 0.000 0.868 146 K CB 1.722 34.273 32.500 0.086 0.000 1.421 146 K HN -0.015 nan 8.250 nan 0.000 0.444 147 I N 2.812 123.475 120.570 0.155 0.000 2.353 147 I HA 0.274 4.444 4.170 -0.000 0.000 0.293 147 I C 0.056 176.238 176.117 0.108 0.000 0.992 147 I CA -0.563 60.824 61.300 0.145 0.000 1.268 147 I CB 1.070 39.171 38.000 0.169 0.000 1.387 147 I HN 0.405 nan 8.210 nan 0.000 0.478 148 V N 5.194 125.166 119.914 0.098 0.000 2.962 148 V HA 0.654 4.774 4.120 -0.000 0.000 0.313 148 V C -0.544 175.605 176.094 0.092 0.000 1.099 148 V CA -0.815 61.524 62.300 0.066 0.000 0.971 148 V CB 2.750 34.586 31.823 0.022 0.000 1.028 148 V HN 0.467 nan 8.190 nan 0.000 0.430 149 I N 3.339 123.948 120.570 0.064 0.000 2.355 149 I HA 0.474 4.644 4.170 -0.000 0.000 0.288 149 I C -0.627 175.511 176.117 0.035 0.000 0.999 149 I CA -0.392 60.966 61.300 0.097 0.000 1.163 149 I CB 1.483 39.560 38.000 0.128 0.000 1.316 149 I HN 0.688 nan 8.210 nan 0.000 0.454 150 N N 4.700 123.434 118.700 0.056 0.000 2.399 150 N HA 0.478 5.218 4.740 -0.000 0.000 0.295 150 N C -0.207 175.237 175.510 -0.109 0.000 1.048 150 N CA -0.315 52.674 53.050 -0.102 0.000 0.886 150 N CB 2.544 40.943 38.487 -0.147 0.000 1.185 150 N HN 0.720 nan 8.380 nan 0.000 0.487 151 G N 1.187 109.868 108.800 -0.199 0.000 2.372 151 G HA2 0.598 4.558 3.960 -0.000 0.000 0.323 151 G HA3 0.598 4.558 3.960 -0.000 0.000 0.323 151 G C -1.291 173.448 174.900 -0.268 0.000 1.152 151 G CA -0.148 44.917 45.100 -0.060 0.000 0.906 151 G HN 0.386 nan 8.290 nan 0.000 0.460 152 Y N 0.251 120.592 120.300 0.069 0.000 2.634 152 Y HA 0.489 5.039 4.550 -0.000 0.000 0.340 152 Y C 0.136 176.056 175.900 0.034 0.000 1.058 152 Y CA -1.467 56.662 58.100 0.049 0.000 1.081 152 Y CB 2.112 40.596 38.460 0.041 0.000 1.295 152 Y HN 0.440 nan 8.280 nan 0.000 0.487 153 N N 1.555 120.383 118.700 0.214 0.000 2.816 153 N HA 0.099 4.839 4.740 -0.000 0.000 0.236 153 N C 0.582 176.151 175.510 0.099 0.000 1.076 153 N CA -0.190 52.929 53.050 0.116 0.000 0.902 153 N CB 0.876 39.409 38.487 0.077 0.000 1.149 153 N HN 0.646 nan 8.380 nan 0.000 0.506 154 K N 1.924 122.373 120.400 0.082 0.000 2.127 154 K HA -0.127 4.193 4.320 -0.000 0.000 0.208 154 K C 1.316 177.931 176.600 0.025 0.000 1.047 154 K CA 1.604 57.913 56.287 0.036 0.000 0.927 154 K CB -0.231 32.283 32.500 0.024 0.000 0.716 154 K HN 0.319 nan 8.250 nan 0.000 0.450 155 V N 1.536 121.467 119.914 0.029 0.000 2.255 155 V HA -0.264 3.856 4.120 -0.000 0.000 0.247 155 V C 2.140 178.247 176.094 0.021 0.000 1.051 155 V CA 2.407 64.720 62.300 0.020 0.000 1.018 155 V CB -0.716 31.118 31.823 0.019 0.000 0.641 155 V HN 0.663 nan 8.190 nan 0.000 0.445 156 E N -0.006 120.211 120.200 0.029 0.000 2.474 156 E HA -0.010 4.340 4.350 -0.000 0.000 0.195 156 E C 0.257 176.878 176.600 0.034 0.000 1.039 156 E CA 0.590 57.007 56.400 0.028 0.000 0.881 156 E CB 0.202 29.920 29.700 0.030 0.000 0.970 156 E HN 0.571 nan 8.360 nan 0.000 0.486 157 D N 0.491 120.914 120.400 0.039 0.000 2.879 157 D HA 0.084 4.724 4.640 -0.000 0.000 0.351 157 D C 0.555 176.856 176.300 0.001 0.000 1.239 157 D CA -0.194 53.829 54.000 0.039 0.000 0.771 157 D CB 0.583 41.440 40.800 0.096 0.000 1.176 157 D HN -0.033 nan 8.370 nan 0.000 0.496 158 S N 0.297 115.993 115.700 -0.006 0.000 2.428 158 S HA -0.162 4.308 4.470 -0.000 0.000 0.240 158 S C 1.776 176.344 174.600 -0.053 0.000 1.036 158 S CA 1.943 60.129 58.200 -0.024 0.000 1.009 158 S CB -0.080 63.111 63.200 -0.015 0.000 0.803 158 S HN 0.530 nan 8.310 nan 0.000 0.486 159 G N -0.349 108.415 108.800 -0.060 0.000 3.126 159 G HA2 0.393 4.353 3.960 -0.000 0.000 0.224 159 G HA3 0.393 4.353 3.960 -0.000 0.000 0.224 159 G C 0.100 174.895 174.900 -0.174 0.000 1.142 159 G CA -0.188 44.858 45.100 -0.090 0.000 0.759 159 G HN 0.443 nan 8.290 nan 0.000 0.550 160 L N 1.091 122.162 121.223 -0.254 0.000 3.746 160 L HA -0.167 4.173 4.340 -0.000 0.000 0.542 160 L C 1.589 178.225 176.870 -0.390 0.000 1.268 160 L CA 1.343 55.780 54.840 -0.673 0.000 0.818 160 L CB -2.495 38.957 42.059 -1.011 0.000 1.472 160 L HN 0.393 nan 8.230 nan 0.000 0.843 161 T N -4.402 110.160 114.554 0.014 0.000 3.043 161 T HA 0.336 4.686 4.350 -0.000 0.000 0.272 161 T C 0.795 175.634 174.700 0.233 0.000 0.990 161 T CA -0.267 61.914 62.100 0.135 0.000 0.897 161 T CB 0.281 69.178 68.868 0.048 0.000 1.111 161 T HN 0.374 nan 8.240 nan 0.000 0.529 162 R N 2.824 123.516 120.500 0.320 0.000 2.443 162 R HA 0.365 4.705 4.340 -0.000 0.000 0.287 162 R C -2.966 173.415 176.300 0.135 0.000 1.425 162 R CA -1.758 54.457 56.100 0.192 0.000 1.300 162 R CB 1.342 31.716 30.300 0.122 0.000 1.129 162 R HN 0.314 nan 8.270 nan 0.000 0.577 163 P HA 0.072 nan 4.420 nan 0.000 0.271 163 P C -0.444 176.754 177.300 -0.170 0.000 1.216 163 P CA -0.172 62.665 63.100 -0.437 0.000 0.771 163 P CB 1.289 32.700 31.700 -0.483 0.000 0.864 164 K N 1.559 121.882 120.400 -0.128 0.000 2.361 164 K HA 0.087 4.407 4.320 -0.000 0.000 0.194 164 K C 0.064 176.706 176.600 0.069 0.000 1.032 164 K CA 0.400 56.681 56.287 -0.011 0.000 1.048 164 K CB 0.248 32.756 32.500 0.014 0.000 0.842 164 K HN 0.473 nan 8.250 nan 0.000 0.526 165 Y N -0.205 120.008 120.300 -0.145 0.000 2.581 165 Y HA 0.371 4.921 4.550 -0.000 0.000 0.337 165 Y C -1.685 174.143 175.900 -0.121 0.000 1.108 165 Y CA -1.083 56.954 58.100 -0.104 0.000 1.033 165 Y CB 2.429 40.844 38.460 -0.075 0.000 1.318 165 Y HN -0.222 nan 8.280 nan 0.000 0.459 166 S N 4.984 120.178 115.700 -0.844 0.000 2.614 166 S HA 0.692 5.162 4.470 -0.000 0.000 0.275 166 S C -2.576 171.578 174.600 -0.743 0.000 1.161 166 S CA -0.555 57.284 58.200 -0.603 0.000 0.969 166 S CB 0.966 63.981 63.200 -0.308 0.000 1.059 166 S HN 0.782 nan 8.310 nan 0.000 0.482 167 L N 4.556 125.516 121.223 -0.438 0.000 2.381 167 L HA 0.707 5.047 4.340 -0.000 0.000 0.274 167 L C -0.410 176.413 176.870 -0.077 0.000 0.988 167 L CA 0.180 54.879 54.840 -0.235 0.000 0.824 167 L CB 1.944 43.965 42.059 -0.064 0.000 1.263 167 L HN 0.621 nan 8.230 nan 0.000 0.410 168 T N 5.962 120.488 114.554 -0.048 0.000 2.817 168 T HA 0.450 4.800 4.350 -0.000 0.000 0.293 168 T C 1.077 175.798 174.700 0.034 0.000 0.964 168 T CA -0.240 61.861 62.100 0.000 0.000 1.085 168 T CB 0.911 69.778 68.868 -0.001 0.000 0.921 168 T HN 0.576 nan 8.240 nan 0.000 0.502 169 L N 1.950 123.208 121.223 0.057 0.000 2.737 169 L HA 0.341 4.681 4.340 -0.000 0.000 0.182 169 L C 1.433 178.347 176.870 0.073 0.000 1.361 169 L CA -0.198 54.684 54.840 0.071 0.000 0.955 169 L CB -0.426 41.683 42.059 0.082 0.000 1.267 169 L HN 0.669 nan 8.230 nan 0.000 0.572 170 T N -3.435 111.173 114.554 0.090 0.000 2.910 170 T HA 0.374 4.724 4.350 -0.000 0.000 0.287 170 T C -0.855 173.921 174.700 0.127 0.000 1.050 170 T CA -0.918 61.241 62.100 0.098 0.000 1.011 170 T CB 1.857 70.786 68.868 0.101 0.000 1.195 170 T HN -0.039 nan 8.240 nan 0.000 0.540 171 D N 0.589 121.063 120.400 0.125 0.000 2.302 171 D HA 0.271 4.911 4.640 -0.000 0.000 0.248 171 D C -1.278 175.159 176.300 0.228 0.000 1.094 171 D CA 0.236 54.320 54.000 0.140 0.000 0.897 171 D CB 0.803 41.656 40.800 0.089 0.000 1.200 171 D HN 0.592 nan 8.370 nan 0.000 0.429 172 Y N 1.479 121.829 120.300 0.084 0.000 2.327 172 Y HA 0.171 4.721 4.550 -0.000 0.000 0.325 172 Y C -0.333 175.617 175.900 0.083 0.000 0.999 172 Y CA -0.776 57.392 58.100 0.113 0.000 1.195 172 Y CB 1.171 39.730 38.460 0.165 0.000 1.132 172 Y HN 0.173 nan 8.280 nan 0.000 0.455 173 D N 3.279 123.450 120.400 -0.382 0.000 2.369 173 D HA 0.146 4.786 4.640 -0.000 0.000 0.211 173 D C 1.125 177.091 176.300 -0.556 0.000 1.077 173 D CA 0.227 54.014 54.000 -0.354 0.000 0.842 173 D CB 0.488 41.195 40.800 -0.155 0.000 0.947 173 D HN 0.763 nan 8.370 nan 0.000 0.509 174 G N 0.777 108.856 108.800 -1.201 0.000 2.750 174 G HA2 0.056 4.016 3.960 -0.000 0.000 0.250 174 G HA3 0.056 4.016 3.960 -0.000 0.000 0.250 174 G C 1.069 175.742 174.900 -0.379 0.000 1.230 174 G CA 0.145 44.771 45.100 -0.790 0.000 0.883 174 G HN 0.133 nan 8.290 nan 0.000 0.573 175 S N -0.354 115.307 115.700 -0.065 0.000 2.441 175 S HA 0.023 4.493 4.470 -0.000 0.000 0.224 175 S C 1.140 175.760 174.600 0.034 0.000 1.043 175 S CA 0.030 58.221 58.200 -0.015 0.000 0.948 175 S CB -0.354 62.840 63.200 -0.011 0.000 0.810 175 S HN 0.591 nan 8.310 nan 0.000 0.504 176 N N 2.287 121.040 118.700 0.089 0.000 2.354 176 N HA 0.198 4.938 4.740 -0.000 0.000 0.246 176 N C -0.785 174.750 175.510 0.041 0.000 1.285 176 N CA 0.285 53.286 53.050 -0.082 0.000 0.925 176 N CB 0.189 38.298 38.487 -0.631 0.000 1.174 176 N HN 0.485 nan 8.380 nan 0.000 0.478 177 N N 0.175 118.813 118.700 -0.104 0.000 2.265 177 N HA 0.576 5.316 4.740 -0.000 0.000 0.300 177 N C -1.120 174.330 175.510 -0.100 0.000 1.148 177 N CA -0.297 52.626 53.050 -0.211 0.000 0.772 177 N CB 2.042 40.430 38.487 -0.165 0.000 1.434 177 N HN 0.430 nan 8.380 nan 0.000 0.481 178 F N -1.413 118.482 119.950 -0.091 0.000 2.746 178 F HA 0.421 4.948 4.527 -0.000 0.000 0.311 178 F C -1.288 174.345 175.800 -0.279 0.000 1.135 178 F CA -1.038 56.817 58.000 -0.242 0.000 0.954 178 F CB 1.333 40.169 39.000 -0.274 0.000 1.276 178 F HN 0.258 nan 8.300 nan 0.000 0.440 179 N N 2.138 120.732 118.700 -0.176 0.000 2.707 179 N HA 0.277 5.017 4.740 -0.000 0.000 0.249 179 N C -2.046 173.419 175.510 -0.075 0.000 1.299 179 N CA -0.152 52.864 53.050 -0.057 0.000 0.769 179 N CB 0.525 38.981 38.487 -0.052 0.000 1.236 179 N HN 0.530 nan 8.380 nan 0.000 0.524 180 F N 1.222 121.308 119.950 0.225 0.000 2.445 180 F HA 0.260 4.787 4.527 -0.000 0.000 0.359 180 F C 0.829 176.698 175.800 0.115 0.000 1.101 180 F CA -0.411 57.667 58.000 0.131 0.000 1.177 180 F CB 0.978 40.020 39.000 0.070 0.000 1.110 180 F HN -0.064 nan 8.300 nan 0.000 0.522 181 V N 5.781 125.843 119.914 0.247 0.000 2.439 181 V HA 0.411 4.531 4.120 -0.000 0.000 0.282 181 V C 0.163 176.351 176.094 0.156 0.000 1.039 181 V CA -0.697 61.703 62.300 0.166 0.000 0.913 181 V CB 1.444 33.318 31.823 0.086 0.000 0.983 181 V HN 0.537 nan 8.190 nan 0.000 0.460 182 I N 3.688 124.344 120.570 0.143 0.000 2.498 182 I HA 0.353 4.523 4.170 -0.000 0.000 0.290 182 I C -0.205 175.956 176.117 0.073 0.000 1.032 182 I CA -0.709 60.657 61.300 0.109 0.000 1.073 182 I CB 2.100 40.172 38.000 0.119 0.000 1.251 182 I HN 0.585 nan 8.210 nan 0.000 0.426 183 N N 5.363 124.091 118.700 0.046 0.000 2.420 183 N HA 0.047 4.787 4.740 -0.000 0.000 0.262 183 N C 0.659 176.169 175.510 0.000 0.000 1.144 183 N CA 0.030 53.096 53.050 0.026 0.000 0.952 183 N CB 0.913 39.410 38.487 0.018 0.000 1.081 183 N HN 0.610 nan 8.380 nan 0.000 0.480 184 M N 4.160 123.761 119.600 0.002 0.000 2.337 184 M HA -0.093 4.387 4.480 -0.000 0.000 0.261 184 M C 1.551 177.816 176.300 -0.059 0.000 1.067 184 M CA 1.446 56.727 55.300 -0.031 0.000 1.074 184 M CB -0.262 32.327 32.600 -0.019 0.000 1.395 184 M HN 0.702 nan 8.290 nan 0.000 0.431 185 A N -0.365 122.430 122.820 -0.041 0.000 2.172 185 A HA -0.073 4.247 4.320 -0.000 0.000 0.216 185 A C 1.566 179.110 177.584 -0.067 0.000 1.154 185 A CA 1.414 53.422 52.037 -0.048 0.000 0.701 185 A CB -0.690 18.293 19.000 -0.028 0.000 0.789 185 A HN 0.640 nan 8.150 nan 0.000 0.465 186 N N -0.541 118.114 118.700 -0.076 0.000 2.280 186 N HA 0.082 4.821 4.740 -0.000 0.000 0.192 186 N C 0.194 175.593 175.510 -0.184 0.000 1.109 186 N CA 0.168 53.161 53.050 -0.095 0.000 0.855 186 N CB 0.183 38.636 38.487 -0.055 0.000 0.974 186 N HN 0.307 nan 8.380 nan 0.000 0.482 187 M N 1.321 120.787 119.600 -0.223 0.000 3.742 187 M HA 0.099 4.579 4.480 -0.000 0.000 0.197 187 M C 0.248 176.320 176.300 -0.381 0.000 1.417 187 M CA 0.159 55.237 55.300 -0.370 0.000 1.653 187 M CB -0.385 32.015 32.600 -0.332 0.000 1.079 187 M HN -0.229 nan 8.290 nan 0.000 0.558 188 K N 1.184 121.368 120.400 -0.360 0.000 3.165 188 K HA 0.230 4.550 4.320 -0.000 0.000 0.270 188 K C -0.148 176.179 176.600 -0.456 0.000 1.111 188 K CA -0.079 56.037 56.287 -0.285 0.000 1.216 188 K CB -0.668 31.741 32.500 -0.152 0.000 1.229 188 K HN 0.330 nan 8.250 nan 0.000 0.435 189 I N 2.154 122.318 120.570 -0.676 0.000 2.352 189 I HA -0.038 4.132 4.170 -0.000 0.000 0.290 189 I C 1.025 176.964 176.117 -0.296 0.000 1.036 189 I CA -0.208 60.558 61.300 -0.891 0.000 1.336 189 I CB 0.744 38.076 38.000 -1.113 0.000 1.407 189 I HN 0.258 nan 8.210 nan 0.000 0.497 190 Q N 8.538 128.360 119.800 0.038 0.000 2.454 190 Q HA 0.359 4.699 4.340 -0.000 0.000 0.247 190 Q C -2.358 173.759 176.000 0.195 0.000 1.028 190 Q CA -1.662 54.225 55.803 0.140 0.000 0.910 190 Q CB -0.127 28.746 28.738 0.225 0.000 1.276 190 Q HN 0.368 nan 8.270 nan 0.000 0.489 191 P HA 0.141 nan 4.420 nan 0.000 0.265 191 P C -0.121 177.307 177.300 0.214 0.000 1.187 191 P CA 0.642 63.836 63.100 0.155 0.000 0.766 191 P CB 0.620 32.368 31.700 0.080 0.000 0.820 192 G N 1.826 110.776 108.800 0.251 0.000 2.341 192 G HA2 0.040 4.000 3.960 -0.000 0.000 0.293 192 G HA3 0.040 4.000 3.960 -0.000 0.000 0.293 192 G C -1.651 173.297 174.900 0.079 0.000 1.298 192 G CA -0.800 44.351 45.100 0.084 0.000 0.868 192 G HN 0.506 nan 8.290 nan 0.000 0.540 193 N N -0.059 118.554 118.700 -0.145 0.000 2.438 193 N HA 0.605 5.345 4.740 -0.000 0.000 0.282 193 N C -1.440 173.914 175.510 -0.260 0.000 1.037 193 N CA 0.145 53.163 53.050 -0.053 0.000 0.942 193 N CB 1.428 39.889 38.487 -0.043 0.000 1.136 193 N HN 0.398 nan 8.380 nan 0.000 0.481 194 Y N 0.022 120.383 120.300 0.100 0.000 2.477 194 Y HA 0.282 4.832 4.550 -0.000 0.000 0.347 194 Y C 0.404 176.334 175.900 0.049 0.000 0.981 194 Y CA -0.976 57.193 58.100 0.115 0.000 1.033 194 Y CB 1.820 40.423 38.460 0.240 0.000 1.245 194 Y HN 0.294 nan 8.280 nan 0.000 0.455 195 K N 2.197 122.684 120.400 0.145 0.000 2.227 195 K HA 0.610 4.930 4.320 -0.000 0.000 0.280 195 K C -1.555 175.007 176.600 -0.062 0.000 1.041 195 K CA -0.381 55.924 56.287 0.030 0.000 0.905 195 K CB 0.637 33.139 32.500 0.003 0.000 1.068 195 K HN 0.533 nan 8.250 nan 0.000 0.470 196 V N 6.706 126.516 119.914 -0.175 0.000 2.347 196 V HA 0.312 4.432 4.120 -0.000 0.000 0.280 196 V C -0.225 175.653 176.094 -0.361 0.000 1.021 196 V CA -0.580 61.450 62.300 -0.450 0.000 0.847 196 V CB 1.041 32.550 31.823 -0.523 0.000 0.990 196 V HN 0.848 nan 8.190 nan 0.000 0.444 197 M N 6.562 125.922 119.600 -0.400 0.000 2.114 197 M HA 0.555 5.035 4.480 -0.000 0.000 0.332 197 M C -0.982 175.156 176.300 -0.270 0.000 1.014 197 M CA -0.203 54.937 55.300 -0.267 0.000 0.956 197 M CB 1.460 33.950 32.600 -0.183 0.000 1.551 197 M HN 0.402 nan 8.290 nan 0.000 0.427 198 L N 2.613 123.640 121.223 -0.327 0.000 2.309 198 L HA 0.633 4.973 4.340 -0.000 0.000 0.282 198 L C -1.143 175.458 176.870 -0.447 0.000 1.036 198 L CA -0.474 54.037 54.840 -0.547 0.000 0.806 198 L CB 1.200 42.666 42.059 -0.989 0.000 1.220 198 L HN 0.715 nan 8.230 nan 0.000 0.429 199 W N 2.797 123.729 121.300 -0.613 0.000 2.883 199 W HA 0.718 5.378 4.660 -0.000 0.000 0.335 199 W C -0.730 175.484 176.519 -0.508 0.000 1.083 199 W CA -0.763 56.261 57.345 -0.536 0.000 1.233 199 W CB 2.060 31.244 29.460 -0.461 0.000 1.412 199 W HN 0.443 nan 8.180 nan 0.000 0.490 200 G N 2.795 110.813 108.800 -1.304 0.000 2.719 200 G HA2 0.706 4.666 3.960 -0.000 0.000 0.298 200 G HA3 0.706 4.666 3.960 -0.000 0.000 0.298 200 G C -1.901 172.253 174.900 -1.244 0.000 1.433 200 G CA -0.496 43.737 45.100 -1.444 0.000 1.034 200 G HN 1.135 nan 8.290 nan 0.000 0.517 201 A N 1.818 124.036 122.820 -1.003 0.000 2.745 201 A HA 0.829 5.149 4.320 -0.000 0.000 0.301 201 A C 0.862 178.385 177.584 -0.101 0.000 1.188 201 A CA 0.609 52.443 52.037 -0.338 0.000 0.746 201 A CB 0.258 19.120 19.000 -0.230 0.000 1.207 201 A HN 2.632 nan 8.150 nan 0.000 0.432 202 G N 2.553 111.431 108.800 0.130 0.000 2.561 202 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.289 202 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.289 202 G C 0.663 175.612 174.900 0.082 0.000 1.169 202 G CA 0.940 46.079 45.100 0.065 0.000 0.980 202 G HN 1.364 nan 8.290 nan 0.000 0.550 203 D N 1.493 121.906 120.400 0.021 0.000 2.363 203 D HA 0.067 4.707 4.640 -0.000 0.000 0.226 203 D C 0.689 176.980 176.300 -0.013 0.000 1.020 203 D CA 0.780 54.791 54.000 0.018 0.000 0.892 203 D CB -0.049 40.759 40.800 0.012 0.000 0.900 203 D HN 0.589 nan 8.370 nan 0.000 0.531 204 K N 0.783 121.122 120.400 -0.101 0.000 2.240 204 K HA 0.451 4.771 4.320 -0.000 0.000 0.271 204 K C -0.502 175.822 176.600 -0.460 0.000 1.018 204 K CA -0.823 55.348 56.287 -0.192 0.000 0.874 204 K CB 2.642 35.060 32.500 -0.136 0.000 1.098 204 K HN -0.025 nan 8.250 nan 0.000 0.458 205 V N -0.974 118.817 119.914 -0.205 0.000 2.841 205 V HA 0.959 5.079 4.120 -0.000 0.000 0.310 205 V C -0.883 175.247 176.094 0.061 0.000 1.090 205 V CA -0.868 61.326 62.300 -0.177 0.000 0.930 205 V CB 1.575 33.416 31.823 0.029 0.000 1.014 205 V HN 0.870 nan 8.190 nan 0.000 0.425 206 A N 2.570 125.477 122.820 0.145 0.000 2.610 206 A HA 1.080 5.400 4.320 -0.000 0.000 0.291 206 A C -0.568 177.168 177.584 0.254 0.000 1.086 206 A CA -0.315 51.896 52.037 0.291 0.000 0.677 206 A CB 1.640 20.933 19.000 0.488 0.000 1.278 206 A HN 2.572 nan 8.150 nan 0.000 0.414 207 A N 0.506 123.459 122.820 0.221 0.000 2.435 207 A HA 0.840 5.160 4.320 -0.000 0.000 0.304 207 A C -0.713 176.800 177.584 -0.119 0.000 1.064 207 A CA -0.518 51.532 52.037 0.022 0.000 0.727 207 A CB 1.507 20.524 19.000 0.028 0.000 1.284 207 A HN 0.975 nan 8.150 nan 0.000 0.415 208 K N 1.367 121.476 120.400 -0.486 0.000 2.426 208 K HA 0.658 4.978 4.320 -0.000 0.000 0.254 208 K C -2.087 174.319 176.600 -0.322 0.000 0.936 208 K CA -0.377 55.604 56.287 -0.511 0.000 0.801 208 K CB 0.948 32.717 32.500 -1.219 0.000 1.139 208 K HN 0.473 nan 8.250 nan 0.000 0.424 209 F N 2.517 122.424 119.950 -0.071 0.000 2.402 209 F HA 0.329 4.856 4.527 -0.000 0.000 0.355 209 F C -0.010 175.957 175.800 0.279 0.000 1.123 209 F CA -0.599 57.446 58.000 0.074 0.000 1.021 209 F CB 1.794 40.752 39.000 -0.071 0.000 1.160 209 F HN 0.510 nan 8.300 nan 0.000 0.451 210 E N 2.430 122.858 120.200 0.381 0.000 2.210 210 E HA 0.619 4.969 4.350 -0.000 0.000 0.266 210 E C -0.988 175.707 176.600 0.158 0.000 0.883 210 E CA -0.459 56.102 56.400 0.268 0.000 0.761 210 E CB 1.444 31.192 29.700 0.081 0.000 1.156 210 E HN 0.653 nan 8.360 nan 0.000 0.412 211 S N 1.771 117.480 115.700 0.014 0.000 2.806 211 S HA 0.290 4.760 4.470 -0.000 0.000 0.315 211 S C 0.865 175.401 174.600 -0.107 0.000 1.127 211 S CA -0.088 57.960 58.200 -0.254 0.000 0.918 211 S CB 1.214 64.033 63.200 -0.634 0.000 1.240 211 S HN 0.528 nan 8.310 nan 0.000 0.552 212 S N -0.551 115.079 115.700 -0.118 0.000 2.515 212 S HA -0.010 4.460 4.470 -0.000 0.000 0.231 212 S C 1.342 175.915 174.600 -0.045 0.000 0.987 212 S CA 0.546 58.709 58.200 -0.062 0.000 0.936 212 S CB -0.512 62.652 63.200 -0.059 0.000 0.766 212 S HN 0.710 nan 8.310 nan 0.000 0.528 213 Q N -0.274 119.494 119.800 -0.054 0.000 2.442 213 Q HA 0.356 4.696 4.340 -0.000 0.000 0.228 213 Q C -0.449 175.542 176.000 -0.016 0.000 0.902 213 Q CA 0.437 56.221 55.803 -0.032 0.000 0.933 213 Q CB 0.994 29.715 28.738 -0.029 0.000 1.071 213 Q HN 0.401 nan 8.270 nan 0.000 0.562 214 V N -0.189 119.728 119.914 0.005 0.000 3.049 214 V HA 0.388 4.508 4.120 -0.000 0.000 0.309 214 V C -0.969 175.112 176.094 -0.022 0.000 1.148 214 V CA -0.784 61.492 62.300 -0.040 0.000 0.990 214 V CB 2.275 34.032 31.823 -0.111 0.000 1.039 214 V HN -0.101 nan 8.190 nan 0.000 0.430 215 S N 1.640 117.262 115.700 -0.130 0.000 2.502 215 S HA 0.803 5.273 4.470 -0.000 0.000 0.304 215 S C -1.575 172.930 174.600 -0.159 0.000 1.097 215 S CA -0.378 57.813 58.200 -0.015 0.000 1.045 215 S CB 0.992 64.227 63.200 0.058 0.000 1.019 215 S HN 0.526 nan 8.310 nan 0.000 0.481 216 Y N 0.867 121.234 120.300 0.112 0.000 2.446 216 Y HA 0.636 5.186 4.550 -0.000 0.000 0.345 216 Y C -0.188 175.773 175.900 0.102 0.000 0.984 216 Y CA -0.999 57.136 58.100 0.057 0.000 1.058 216 Y CB 1.416 39.856 38.460 -0.034 0.000 1.220 216 Y HN 0.287 nan 8.280 nan 0.000 0.455 217 V N 4.988 125.092 119.914 0.317 0.000 2.407 217 V HA 0.456 4.576 4.120 -0.000 0.000 0.291 217 V C -0.541 175.682 176.094 0.216 0.000 1.018 217 V CA -0.748 61.682 62.300 0.218 0.000 0.842 217 V CB 1.320 33.272 31.823 0.214 0.000 0.996 217 V HN 0.586 nan 8.190 nan 0.000 0.426 218 I N 3.957 124.640 120.570 0.188 0.000 2.406 218 I HA 0.677 4.847 4.170 -0.000 0.000 0.290 218 I C 0.604 176.812 176.117 0.152 0.000 0.999 218 I CA -0.640 60.743 61.300 0.140 0.000 1.124 218 I CB 1.972 40.022 38.000 0.083 0.000 1.289 218 I HN 0.652 nan 8.210 nan 0.000 0.441 219 A N 7.556 130.451 122.820 0.125 0.000 2.445 219 A HA 0.610 4.930 4.320 -0.000 0.000 0.242 219 A C -0.087 177.562 177.584 0.108 0.000 1.075 219 A CA -0.019 52.092 52.037 0.123 0.000 0.777 219 A CB 0.335 19.392 19.000 0.095 0.000 1.013 219 A HN 0.747 nan 8.150 nan 0.000 0.493 220 M N 1.261 120.929 119.600 0.114 0.000 2.573 220 M HA 0.322 4.802 4.480 -0.000 0.000 0.309 220 M C -0.001 176.357 176.300 0.097 0.000 1.202 220 M CA -0.739 54.630 55.300 0.116 0.000 0.975 220 M CB 1.008 33.699 32.600 0.152 0.000 1.600 220 M HN 0.646 nan 8.290 nan 0.000 0.479 221 E N 0.545 120.801 120.200 0.094 0.000 2.392 221 E HA 0.124 4.474 4.350 -0.000 0.000 0.259 221 E C 0.562 177.199 176.600 0.062 0.000 1.108 221 E CA 0.014 56.455 56.400 0.067 0.000 0.916 221 E CB 0.588 30.321 29.700 0.054 0.000 0.989 221 E HN 0.789 nan 8.360 nan 0.000 0.432 222 A N 2.112 124.956 122.820 0.041 0.000 2.015 222 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 222 A C 1.167 178.766 177.584 0.024 0.000 1.163 222 A CA 1.506 53.563 52.037 0.032 0.000 0.646 222 A CB -0.307 18.705 19.000 0.020 0.000 0.806 222 A HN 0.589 nan 8.150 nan 0.000 0.448 223 D N 0.140 120.550 120.400 0.017 0.000 2.336 223 D HA 0.041 4.681 4.640 -0.000 0.000 0.229 223 D C 0.173 176.476 176.300 0.005 0.000 1.061 223 D CA 0.207 54.206 54.000 -0.002 0.000 0.875 223 D CB -0.356 40.431 40.800 -0.022 0.000 0.904 223 D HN 0.207 nan 8.370 nan 0.000 0.525 224 S N 0.378 116.102 115.700 0.041 0.000 2.585 224 S HA 0.419 4.889 4.470 -0.000 0.000 0.273 224 S C 0.546 175.163 174.600 0.029 0.000 1.339 224 S CA -0.264 57.969 58.200 0.056 0.000 1.028 224 S CB 1.220 64.512 63.200 0.153 0.000 0.906 224 S HN 0.513 nan 8.310 nan 0.000 0.528 225 T N -0.135 114.401 114.554 -0.029 0.000 2.956 225 T HA 0.660 5.010 4.350 -0.000 0.000 0.312 225 T C -1.127 173.538 174.700 -0.059 0.000 1.151 225 T CA -0.957 61.118 62.100 -0.041 0.000 1.024 225 T CB 1.637 70.459 68.868 -0.076 0.000 1.140 225 T HN 0.876 nan 8.240 nan 0.000 0.473 226 H N 0.590 119.600 119.070 -0.099 0.000 3.017 226 H HA 0.530 5.086 4.556 -0.000 0.000 0.346 226 H C -1.155 174.193 175.328 0.032 0.000 1.286 226 H CA -0.753 55.296 56.048 0.001 0.000 1.120 226 H CB 1.204 31.066 29.762 0.167 0.000 1.860 226 H HN 0.466 nan 8.280 nan 0.000 0.542 227 D N 0.309 120.710 120.400 0.002 0.000 2.301 227 D HA 0.125 4.765 4.640 -0.000 0.000 0.206 227 D C 0.384 176.629 176.300 -0.093 0.000 0.979 227 D CA 0.271 54.170 54.000 -0.168 0.000 0.874 227 D CB 0.108 40.757 40.800 -0.251 0.000 0.968 227 D HN 0.191 nan 8.370 nan 0.000 0.510 228 F N 0.000 120.121 119.950 0.285 0.000 2.286 228 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 228 F CA 0.000 58.163 58.000 0.271 0.000 1.383 228 F CB 0.000 39.166 39.000 0.276 0.000 1.145 228 F HN 0.000 nan 8.300 nan 0.000 0.574