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 3hnp_1_A DATA FIRST_RESID 2 DATA SEQUENCE TLTMGFIGFG KSANRYHLPY LKTRNNIKVK TIFVRQINEE LAAPYEERGV DATA SEQUENCE YFTTDLDELL NDKEIQVVTI CTPAHTHYEL AKKVILAGKS VIVEKPFCDT DATA SEQUENCE VEHAKELLAL GREKGVVVMP YQNRRFDGDF LAVKQVVEQG FLGDIIEIES DATA SEQUENCE HIDYFRPGSI THEAPKEEGS FYSLGIHTMD RMISLFGRPN TVTYDIRNNE DATA SEQUENCE VEGAVDNYFD VGLHYGNQLK IKLKTNHIVA KDYPRFIVHG TNGSFIKYGE DATA SEQUENCE DQQENDLKAG IMPESAGFGE DSPMYYGIAK YRNANGDWIE KQIKTPLGDY DATA SEQUENCE GRFYDAAYDT IVNGAPKLVK DEEAVTNIEI LENGFAAPSP SVYKLEALHL 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.838 174.700 0.229 0.000 1.109 2 T CA 0.000 62.224 62.100 0.206 0.000 1.349 2 T CB 0.000 68.930 68.868 0.103 0.000 0.612 3 L N 2.587 124.008 121.223 0.330 0.000 2.290 3 L HA 0.704 5.044 4.340 0.000 0.000 0.284 3 L C -0.118 176.851 176.870 0.165 0.000 1.078 3 L CA 0.388 55.389 54.840 0.267 0.000 0.815 3 L CB 1.123 43.436 42.059 0.425 0.000 1.162 3 L HN 0.923 nan 8.230 nan 0.000 0.435 4 T N 7.333 121.959 114.554 0.120 0.000 2.758 4 T HA 0.609 4.959 4.350 0.000 0.000 0.285 4 T C -0.104 174.649 174.700 0.089 0.000 0.981 4 T CA -0.425 61.730 62.100 0.092 0.000 0.965 4 T CB 0.914 69.822 68.868 0.068 0.000 0.927 4 T HN 0.705 nan 8.240 nan 0.000 0.448 5 M N 1.479 121.137 119.600 0.096 0.000 2.775 5 M HA 0.977 5.458 4.480 0.000 0.000 0.296 5 M C -0.234 176.122 176.300 0.094 0.000 1.248 5 M CA -0.905 54.448 55.300 0.088 0.000 0.800 5 M CB 1.881 34.547 32.600 0.110 0.000 1.765 5 M HN 0.588 nan 8.290 nan 0.000 0.472 6 G N -0.059 108.783 108.800 0.070 0.000 2.708 6 G HA2 0.782 4.742 3.960 0.000 0.000 0.289 6 G HA3 0.782 4.742 3.960 0.000 0.000 0.289 6 G C -2.342 172.616 174.900 0.096 0.000 1.416 6 G CA -0.625 44.544 45.100 0.116 0.000 0.829 6 G HN 0.552 nan 8.290 nan 0.000 0.480 7 F N -0.428 119.478 119.950 -0.074 0.000 2.563 7 F HA 0.612 5.139 4.527 0.001 0.000 0.316 7 F C -0.175 175.629 175.800 0.006 0.000 1.076 7 F CA -1.075 56.888 58.000 -0.061 0.000 0.921 7 F CB 2.439 41.383 39.000 -0.094 0.000 1.209 7 F HN 0.059 nan 8.300 nan 0.000 0.462 8 I N 2.992 123.665 120.570 0.171 0.000 2.405 8 I HA 0.601 4.771 4.170 0.000 0.000 0.280 8 I C 0.142 176.408 176.117 0.248 0.000 1.027 8 I CA -0.367 61.091 61.300 0.264 0.000 1.161 8 I CB 0.363 38.442 38.000 0.130 0.000 1.300 8 I HN 0.633 nan 8.210 nan 0.000 0.463 9 G N 5.279 114.221 108.800 0.237 0.000 2.742 9 G HA2 -0.065 3.895 3.960 0.000 0.000 0.686 9 G HA3 -0.065 3.895 3.960 0.000 0.000 0.686 9 G C -1.188 173.861 174.900 0.247 0.000 1.220 9 G CA -0.814 44.389 45.100 0.173 0.000 0.783 9 G HN 0.376 nan 8.290 nan 0.000 0.646 10 F N 2.451 122.395 119.950 -0.010 0.000 2.671 10 F HA 0.550 5.077 4.527 0.000 0.000 0.384 10 F C 1.023 176.825 175.800 0.003 0.000 1.351 10 F CA 0.292 58.280 58.000 -0.020 0.000 1.151 10 F CB 0.188 39.201 39.000 0.022 0.000 1.147 10 F HN 0.894 nan 8.300 nan 0.000 0.513 11 G N 1.147 109.924 108.800 -0.038 0.000 2.504 11 G HA2 0.125 4.085 3.960 0.000 0.000 0.257 11 G HA3 0.125 4.085 3.960 0.000 0.000 0.257 11 G C 1.055 175.871 174.900 -0.140 0.000 1.451 11 G CA 0.091 45.150 45.100 -0.068 0.000 1.059 11 G HN 0.171 nan 8.290 nan 0.000 0.550 12 K N -0.206 120.162 120.400 -0.052 0.000 2.009 12 K HA -0.170 4.151 4.320 0.000 0.000 0.210 12 K C 2.389 178.969 176.600 -0.033 0.000 1.049 12 K CA 2.558 58.816 56.287 -0.049 0.000 0.929 12 K CB -1.535 30.974 32.500 0.014 0.000 0.714 12 K HN 0.495 nan 8.250 nan 0.000 0.440 13 S N 1.174 116.935 115.700 0.101 0.000 2.399 13 S HA 0.001 4.471 4.470 0.000 0.000 0.231 13 S C 2.326 177.098 174.600 0.287 0.000 1.022 13 S CA 1.100 59.454 58.200 0.256 0.000 0.983 13 S CB -0.496 62.971 63.200 0.445 0.000 0.803 13 S HN 0.531 nan 8.310 nan 0.000 0.480 14 A N 2.503 125.409 122.820 0.144 0.000 1.929 14 A HA 0.046 4.366 4.320 0.000 0.000 0.216 14 A C 2.076 179.611 177.584 -0.082 0.000 1.176 14 A CA 1.177 53.270 52.037 0.094 0.000 0.628 14 A CB -0.595 18.373 19.000 -0.054 0.000 0.816 14 A HN 0.606 nan 8.150 nan 0.000 0.444 15 N N -1.293 117.270 118.700 -0.227 0.000 2.398 15 N HA 0.006 4.746 4.740 0.000 0.000 0.188 15 N C 1.529 176.988 175.510 -0.086 0.000 1.122 15 N CA 0.553 53.472 53.050 -0.219 0.000 0.866 15 N CB 0.246 38.526 38.487 -0.345 0.000 0.970 15 N HN 0.646 nan 8.380 nan 0.000 0.462 16 R N -0.775 119.660 120.500 -0.109 0.000 2.306 16 R HA 0.085 4.425 4.340 0.000 0.000 0.183 16 R C 0.775 177.020 176.300 -0.091 0.000 0.937 16 R CA 0.241 56.207 56.100 -0.223 0.000 1.118 16 R CB 0.130 30.093 30.300 -0.562 0.000 1.224 16 R HN -0.010 nan 8.270 nan 0.000 0.597 17 Y N -0.247 120.234 120.300 0.301 0.000 2.478 17 Y HA 0.293 4.843 4.550 0.001 0.000 0.261 17 Y C 1.733 177.715 175.900 0.136 0.000 1.127 17 Y CA 0.103 58.367 58.100 0.274 0.000 1.288 17 Y CB 0.193 38.677 38.460 0.040 0.000 1.084 17 Y HN 0.133 nan 8.280 nan 0.000 0.530 18 H N -0.977 118.358 119.070 0.442 0.000 2.356 18 H HA 0.167 4.723 4.556 0.000 0.000 0.306 18 H C 2.097 177.592 175.328 0.278 0.000 1.142 18 H CA 0.522 56.818 56.048 0.413 0.000 1.673 18 H CB -0.432 29.579 29.762 0.414 0.000 1.505 18 H HN 0.113 nan 8.280 nan 0.000 0.638 19 L N 0.856 122.201 121.223 0.203 0.000 2.021 19 L HA -0.162 4.178 4.340 0.000 0.000 0.215 19 L C -0.487 176.503 176.870 0.200 0.000 1.074 19 L CA 1.626 56.511 54.840 0.074 0.000 0.760 19 L CB -1.699 40.278 42.059 -0.136 0.000 0.889 19 L HN 0.258 nan 8.230 nan 0.000 0.433 20 P HA -0.204 nan 4.420 nan 0.000 0.217 20 P C 1.068 178.329 177.300 -0.066 0.000 1.148 20 P CA 1.607 64.724 63.100 0.029 0.000 0.828 20 P CB -0.058 31.599 31.700 -0.072 0.000 0.783 21 Y N -1.651 118.707 120.300 0.097 0.000 2.365 21 Y HA 0.054 4.604 4.550 0.001 0.000 0.293 21 Y C 2.197 178.140 175.900 0.072 0.000 1.119 21 Y CA 0.462 58.622 58.100 0.101 0.000 1.203 21 Y CB -0.768 37.828 38.460 0.227 0.000 1.026 21 Y HN -0.171 nan 8.280 nan 0.000 0.549 22 L N 0.062 121.401 121.223 0.194 0.000 2.201 22 L HA -0.142 4.199 4.340 0.000 0.000 0.212 22 L C 1.206 178.111 176.870 0.059 0.000 1.105 22 L CA 0.861 55.742 54.840 0.069 0.000 0.775 22 L CB -0.231 41.809 42.059 -0.030 0.000 0.913 22 L HN 0.019 nan 8.230 nan 0.000 0.440 23 K N -0.047 120.394 120.400 0.067 0.000 3.077 23 K HA 0.054 4.374 4.320 0.000 0.000 0.269 23 K C 0.735 177.339 176.600 0.007 0.000 0.973 23 K CA 0.356 56.666 56.287 0.039 0.000 1.162 23 K CB -0.130 32.389 32.500 0.031 0.000 1.079 23 K HN 0.132 nan 8.250 nan 0.000 0.456 24 T N -0.572 113.992 114.554 0.016 0.000 3.231 24 T HA 0.049 4.399 4.350 0.000 0.000 0.269 24 T C -0.209 174.495 174.700 0.006 0.000 0.849 24 T CA -0.325 61.778 62.100 0.004 0.000 0.837 24 T CB 0.474 69.342 68.868 -0.001 0.000 1.254 24 T HN 0.122 nan 8.240 nan 0.000 0.640 25 R N 3.040 123.547 120.500 0.012 0.000 2.248 25 R HA 0.366 4.707 4.340 0.000 0.000 0.337 25 R C 0.277 176.548 176.300 -0.048 0.000 1.106 25 R CA -0.131 55.955 56.100 -0.023 0.000 0.959 25 R CB 0.049 30.342 30.300 -0.012 0.000 1.075 25 R HN 0.347 nan 8.270 nan 0.000 0.480 26 N N 1.755 120.423 118.700 -0.053 0.000 2.223 26 N HA -0.159 4.581 4.740 0.000 0.000 0.185 26 N C 0.848 176.319 175.510 -0.065 0.000 1.016 26 N CA 0.952 53.975 53.050 -0.044 0.000 0.863 26 N CB 0.023 38.490 38.487 -0.032 0.000 0.983 26 N HN 0.440 nan 8.380 nan 0.000 0.429 27 N N 0.312 118.925 118.700 -0.146 0.000 2.520 27 N HA 0.003 4.743 4.740 0.000 0.000 0.185 27 N C -0.072 175.361 175.510 -0.127 0.000 1.068 27 N CA 0.553 53.488 53.050 -0.193 0.000 0.911 27 N CB 0.311 38.494 38.487 -0.507 0.000 0.961 27 N HN 0.336 nan 8.380 nan 0.000 0.446 28 I N 1.166 121.678 120.570 -0.097 0.000 2.359 28 I HA 0.182 4.353 4.170 0.000 0.000 0.294 28 I C -0.087 176.048 176.117 0.030 0.000 0.987 28 I CA -0.486 60.816 61.300 0.003 0.000 1.225 28 I CB 1.257 39.267 38.000 0.016 0.000 1.366 28 I HN -0.333 nan 8.210 nan 0.000 0.466 29 K N 5.715 126.151 120.400 0.060 0.000 2.413 29 K HA 0.473 4.793 4.320 0.000 0.000 0.257 29 K C -1.147 175.495 176.600 0.070 0.000 0.946 29 K CA -0.698 55.624 56.287 0.058 0.000 0.823 29 K CB 2.570 35.103 32.500 0.055 0.000 1.109 29 K HN 0.275 nan 8.250 nan 0.000 0.427 30 V N 5.099 125.053 119.914 0.066 0.000 2.353 30 V HA 0.058 4.179 4.120 0.000 0.000 0.264 30 V C 0.914 177.035 176.094 0.046 0.000 1.049 30 V CA -0.185 62.157 62.300 0.070 0.000 0.896 30 V CB 0.679 32.524 31.823 0.036 0.000 1.025 30 V HN 0.667 nan 8.190 nan 0.000 0.475 31 K N 2.174 122.605 120.400 0.053 0.000 2.029 31 K HA 0.109 4.430 4.320 0.000 0.000 0.205 31 K C 0.982 177.606 176.600 0.040 0.000 1.042 31 K CA 0.874 57.191 56.287 0.051 0.000 0.949 31 K CB 0.214 32.748 32.500 0.056 0.000 0.740 31 K HN 0.637 nan 8.250 nan 0.000 0.442 32 T N 0.750 115.316 114.554 0.019 0.000 2.900 32 T HA 0.560 4.910 4.350 0.000 0.000 0.295 32 T C -1.317 173.287 174.700 -0.160 0.000 1.044 32 T CA -0.769 61.311 62.100 -0.034 0.000 0.995 32 T CB 0.894 69.832 68.868 0.117 0.000 1.072 32 T HN -0.115 nan 8.240 nan 0.000 0.473 33 I N 4.954 125.255 120.570 -0.449 0.000 2.447 33 I HA 0.407 4.577 4.170 0.000 0.000 0.287 33 I C -0.579 175.328 176.117 -0.350 0.000 1.023 33 I CA -0.848 60.156 61.300 -0.493 0.000 1.083 33 I CB 1.277 38.563 38.000 -1.190 0.000 1.245 33 I HN 0.703 nan 8.210 nan 0.000 0.434 34 F N 7.975 127.812 119.950 -0.189 0.000 2.379 34 F HA 0.721 5.249 4.527 0.001 0.000 0.332 34 F C -0.544 175.231 175.800 -0.043 0.000 1.096 34 F CA -0.371 57.562 58.000 -0.112 0.000 1.105 34 F CB 1.295 40.264 39.000 -0.051 0.000 1.189 34 F HN 0.207 nan 8.300 nan 0.000 0.515 35 V N 7.161 126.267 119.914 -1.346 0.000 3.036 35 V HA 0.265 4.386 4.120 0.000 0.000 0.288 35 V C 0.320 175.898 176.094 -0.861 0.000 1.407 35 V CA -0.843 60.882 62.300 -0.958 0.000 0.983 35 V CB 2.104 33.766 31.823 -0.268 0.000 1.128 35 V HN 0.904 nan 8.190 nan 0.000 0.439 36 R N 2.454 122.627 120.500 -0.544 0.000 2.152 36 R HA 0.113 4.453 4.340 0.000 0.000 0.232 36 R C 0.600 176.822 176.300 -0.130 0.000 1.117 36 R CA 1.637 57.598 56.100 -0.231 0.000 0.981 36 R CB -0.062 30.195 30.300 -0.072 0.000 0.870 36 R HN 0.953 nan 8.270 nan 0.000 0.451 37 Q N -0.183 119.546 119.800 -0.119 0.000 2.263 37 Q HA 0.576 4.916 4.340 0.000 0.000 0.262 37 Q C -0.843 175.127 176.000 -0.050 0.000 0.984 37 Q CA -0.058 55.707 55.803 -0.063 0.000 0.813 37 Q CB 0.870 29.590 28.738 -0.029 0.000 1.299 37 Q HN 0.276 nan 8.270 nan 0.000 0.428 38 I N 0.309 120.842 120.570 -0.061 0.000 2.325 38 I HA 0.783 4.953 4.170 0.000 0.000 0.291 38 I C 0.500 176.568 176.117 -0.083 0.000 1.019 38 I CA -0.282 60.970 61.300 -0.081 0.000 1.302 38 I CB 0.258 38.181 38.000 -0.129 0.000 1.401 38 I HN 1.297 nan 8.210 nan 0.000 0.485 39 N N 3.747 122.419 118.700 -0.047 0.000 2.555 39 N HA 0.496 5.236 4.740 0.000 0.000 0.244 39 N C 1.099 176.554 175.510 -0.093 0.000 1.114 39 N CA 0.494 53.526 53.050 -0.031 0.000 0.963 39 N CB 0.106 38.616 38.487 0.039 0.000 1.276 39 N HN 1.477 nan 8.380 nan 0.000 0.510 40 E N -0.167 119.962 120.200 -0.118 0.000 2.208 40 E HA -0.291 4.059 4.350 0.000 0.000 0.202 40 E C 1.973 178.506 176.600 -0.113 0.000 1.014 40 E CA 2.503 58.816 56.400 -0.145 0.000 0.819 40 E CB -1.284 28.357 29.700 -0.098 0.000 0.735 40 E HN 1.034 nan 8.360 nan 0.000 0.469 41 E N -0.666 119.497 120.200 -0.061 0.000 2.015 41 E HA 0.237 4.587 4.350 0.000 0.000 0.191 41 E C 2.540 179.132 176.600 -0.013 0.000 0.991 41 E CA 2.103 58.481 56.400 -0.037 0.000 0.802 41 E CB -1.225 28.463 29.700 -0.020 0.000 0.759 41 E HN 1.342 nan 8.360 nan 0.000 0.447 42 L N -0.258 120.988 121.223 0.038 0.000 2.622 42 L HA 0.718 5.058 4.340 0.000 0.000 0.233 42 L C 2.580 179.623 176.870 0.289 0.000 1.156 42 L CA 1.945 56.877 54.840 0.154 0.000 0.866 42 L CB -1.235 40.923 42.059 0.166 0.000 0.980 42 L HN 0.714 nan 8.230 nan 0.000 0.448 43 A N -1.831 120.965 122.820 -0.040 0.000 2.108 43 A HA 0.538 4.858 4.320 0.000 0.000 0.206 43 A C 2.595 179.996 177.584 -0.305 0.000 1.212 43 A CA 1.220 52.970 52.037 -0.479 0.000 0.843 43 A CB -0.367 17.898 19.000 -1.227 0.000 0.902 43 A HN 1.044 nan 8.150 nan 0.000 0.477 44 A N 1.469 124.183 122.820 -0.177 0.000 1.859 44 A HA -0.103 4.218 4.320 0.000 0.000 0.217 44 A C 0.141 177.671 177.584 -0.090 0.000 1.198 44 A CA 2.243 54.208 52.037 -0.120 0.000 0.629 44 A CB -1.851 17.095 19.000 -0.090 0.000 0.830 44 A HN 0.397 nan 8.150 nan 0.000 0.446 45 P HA -0.188 nan 4.420 nan 0.000 0.216 45 P C 0.871 178.034 177.300 -0.230 0.000 1.154 45 P CA 1.538 64.510 63.100 -0.214 0.000 0.865 45 P CB -0.214 31.286 31.700 -0.334 0.000 0.789 46 Y N -0.274 120.050 120.300 0.041 0.000 2.314 46 Y HA -0.077 4.473 4.550 0.001 0.000 0.293 46 Y C 2.327 178.293 175.900 0.110 0.000 1.129 46 Y CA 1.015 59.180 58.100 0.108 0.000 1.201 46 Y CB -0.947 37.661 38.460 0.246 0.000 0.999 46 Y HN 0.062 nan 8.280 nan 0.000 0.541 47 E N 0.033 120.340 120.200 0.178 0.000 2.150 47 E HA -0.203 4.147 4.350 0.000 0.000 0.193 47 E C 1.694 178.339 176.600 0.076 0.000 0.985 47 E CA 1.045 57.524 56.400 0.131 0.000 0.814 47 E CB -0.085 29.627 29.700 0.020 0.000 0.752 47 E HN 0.375 nan 8.360 nan 0.000 0.466 48 E N 0.660 120.874 120.200 0.024 0.000 2.333 48 E HA -0.103 4.247 4.350 0.000 0.000 0.200 48 E C 0.295 176.910 176.600 0.025 0.000 1.010 48 E CA 0.894 57.297 56.400 0.006 0.000 0.841 48 E CB 0.072 29.754 29.700 -0.030 0.000 0.757 48 E HN 0.083 nan 8.360 nan 0.000 0.508 49 R N -2.217 118.316 120.500 0.054 0.000 2.810 49 R HA 0.517 4.857 4.340 0.000 0.000 0.245 49 R C 1.149 177.505 176.300 0.092 0.000 1.168 49 R CA 0.004 56.144 56.100 0.066 0.000 1.096 49 R CB 0.484 30.831 30.300 0.079 0.000 1.259 49 R HN 0.010 nan 8.270 nan 0.000 0.518 50 G N -0.069 108.780 108.800 0.081 0.000 3.262 50 G HA2 0.027 3.987 3.960 0.000 0.000 0.222 50 G HA3 0.027 3.987 3.960 0.000 0.000 0.222 50 G C -0.384 174.582 174.900 0.109 0.000 1.269 50 G CA 0.041 45.192 45.100 0.085 0.000 1.032 50 G HN 0.206 nan 8.290 nan 0.000 0.502 51 V N 0.958 120.958 119.914 0.144 0.000 2.364 51 V HA 0.458 4.579 4.120 0.000 0.000 0.272 51 V C -0.776 175.428 176.094 0.185 0.000 1.036 51 V CA -1.339 61.033 62.300 0.121 0.000 0.880 51 V CB 0.766 32.649 31.823 0.099 0.000 0.991 51 V HN 0.333 nan 8.190 nan 0.000 0.460 52 Y N 7.444 127.727 120.300 -0.028 0.000 2.316 52 Y HA 0.561 5.111 4.550 0.000 0.000 0.331 52 Y C -0.825 174.992 175.900 -0.139 0.000 1.083 52 Y CA -1.100 57.005 58.100 0.007 0.000 1.206 52 Y CB 1.017 39.474 38.460 -0.005 0.000 1.195 52 Y HN 0.569 nan 8.280 nan 0.000 0.497 53 F N 4.092 123.582 119.950 -0.768 0.000 2.444 53 F HA 0.493 5.020 4.527 0.001 0.000 0.342 53 F C 0.314 175.559 175.800 -0.926 0.000 1.121 53 F CA -0.427 57.145 58.000 -0.712 0.000 0.997 53 F CB 1.894 40.600 39.000 -0.489 0.000 1.130 53 F HN 0.480 nan 8.300 nan 0.000 0.454 54 T N -0.195 114.054 114.554 -0.509 0.000 2.896 54 T HA 0.412 4.762 4.350 0.000 0.000 0.297 54 T C 0.384 175.054 174.700 -0.050 0.000 1.108 54 T CA -0.201 61.745 62.100 -0.257 0.000 1.004 54 T CB 1.581 70.400 68.868 -0.083 0.000 1.159 54 T HN 0.668 nan 8.240 nan 0.000 0.499 55 T N -0.353 114.228 114.554 0.045 0.000 3.134 55 T HA 0.290 4.640 4.350 0.000 0.000 0.260 55 T C -0.073 174.855 174.700 0.380 0.000 1.027 55 T CA -0.198 61.954 62.100 0.087 0.000 0.913 55 T CB -0.198 68.681 68.868 0.018 0.000 1.046 55 T HN 0.530 nan 8.240 nan 0.000 0.553 56 D N 0.996 121.601 120.400 0.343 0.000 2.441 56 D HA 0.309 4.949 4.640 0.000 0.000 0.231 56 D C 1.083 177.437 176.300 0.090 0.000 1.073 56 D CA -0.832 53.297 54.000 0.215 0.000 0.850 56 D CB 1.138 42.016 40.800 0.129 0.000 1.062 56 D HN -0.003 nan 8.370 nan 0.000 0.524 57 L N 3.806 124.880 121.223 -0.250 0.000 2.021 57 L HA -0.166 4.175 4.340 0.000 0.000 0.215 57 L C 1.243 177.957 176.870 -0.261 0.000 1.074 57 L CA 2.005 56.464 54.840 -0.635 0.000 0.760 57 L CB -0.386 41.196 42.059 -0.796 0.000 0.889 57 L HN 0.495 nan 8.230 nan 0.000 0.433 58 D N -0.748 119.565 120.400 -0.146 0.000 2.218 58 D HA -0.236 4.404 4.640 0.000 0.000 0.204 58 D C 1.986 178.267 176.300 -0.031 0.000 0.976 58 D CA 1.200 55.152 54.000 -0.081 0.000 0.853 58 D CB -0.017 40.751 40.800 -0.053 0.000 0.939 58 D HN 0.592 nan 8.370 nan 0.000 0.481 59 E N 0.087 120.293 120.200 0.009 0.000 2.333 59 E HA -0.104 4.246 4.350 0.000 0.000 0.198 59 E C 1.994 178.633 176.600 0.065 0.000 1.007 59 E CA 0.323 56.763 56.400 0.066 0.000 0.845 59 E CB 0.108 29.899 29.700 0.152 0.000 0.766 59 E HN 0.272 nan 8.360 nan 0.000 0.507 60 L N -0.669 120.568 121.223 0.023 0.000 2.349 60 L HA 0.003 4.343 4.340 0.000 0.000 0.200 60 L C 1.675 178.533 176.870 -0.019 0.000 1.064 60 L CA 0.093 54.944 54.840 0.018 0.000 0.821 60 L CB -0.001 42.068 42.059 0.016 0.000 1.027 60 L HN 0.125 nan 8.230 nan 0.000 0.476 61 L N 0.861 122.048 121.223 -0.059 0.000 2.083 61 L HA -0.149 4.192 4.340 0.000 0.000 0.209 61 L C 2.121 178.968 176.870 -0.039 0.000 1.083 61 L CA 1.437 56.240 54.840 -0.062 0.000 0.752 61 L CB -1.752 40.251 42.059 -0.092 0.000 0.899 61 L HN 0.439 nan 8.230 nan 0.000 0.433 62 N N -0.322 118.359 118.700 -0.031 0.000 2.409 62 N HA -0.101 4.639 4.740 0.000 0.000 0.179 62 N C 0.613 176.117 175.510 -0.011 0.000 1.032 62 N CA 0.243 53.281 53.050 -0.021 0.000 0.898 62 N CB -0.138 38.338 38.487 -0.018 0.000 0.971 62 N HN 0.314 nan 8.380 nan 0.000 0.441 63 D N 1.930 122.327 120.400 -0.004 0.000 2.389 63 D HA -0.055 4.585 4.640 0.000 0.000 0.263 63 D C 0.757 177.058 176.300 0.000 0.000 1.255 63 D CA 0.124 54.125 54.000 0.002 0.000 0.914 63 D CB 0.665 41.475 40.800 0.015 0.000 1.116 63 D HN -0.112 nan 8.370 nan 0.000 0.502 64 K N 3.049 123.449 120.400 -0.001 0.000 2.439 64 K HA -0.116 4.205 4.320 0.000 0.000 0.197 64 K C 1.441 178.044 176.600 0.005 0.000 1.041 64 K CA 0.319 56.605 56.287 -0.000 0.000 0.970 64 K CB 0.207 32.706 32.500 -0.002 0.000 0.773 64 K HN 0.608 nan 8.250 nan 0.000 0.479 65 E N 0.433 120.639 120.200 0.009 0.000 2.371 65 E HA -0.027 4.323 4.350 0.000 0.000 0.194 65 E C -0.020 176.594 176.600 0.024 0.000 1.012 65 E CA 0.050 56.459 56.400 0.016 0.000 0.860 65 E CB 0.411 30.120 29.700 0.016 0.000 0.811 65 E HN -0.013 nan 8.360 nan 0.000 0.502 66 I N 2.335 122.918 120.570 0.021 0.000 2.379 66 I HA 0.001 4.171 4.170 0.000 0.000 0.290 66 I C 0.998 177.128 176.117 0.022 0.000 1.063 66 I CA 0.588 61.904 61.300 0.027 0.000 1.351 66 I CB 1.123 39.136 38.000 0.021 0.000 1.410 66 I HN 0.177 nan 8.210 nan 0.000 0.505 67 Q N 4.196 124.016 119.800 0.032 0.000 2.297 67 Q HA 0.188 4.528 4.340 0.000 0.000 0.203 67 Q C 0.167 176.184 176.000 0.027 0.000 0.931 67 Q CA 0.652 56.472 55.803 0.028 0.000 0.885 67 Q CB 1.108 29.868 28.738 0.038 0.000 0.991 67 Q HN 0.540 nan 8.270 nan 0.000 0.498 68 V N 0.070 120.005 119.914 0.036 0.000 2.932 68 V HA 0.541 4.661 4.120 0.000 0.000 0.307 68 V C -1.711 174.384 176.094 0.002 0.000 1.147 68 V CA -0.809 61.509 62.300 0.030 0.000 0.951 68 V CB 2.347 34.208 31.823 0.064 0.000 1.031 68 V HN -0.084 nan 8.190 nan 0.000 0.426 69 V N 4.533 124.425 119.914 -0.038 0.000 3.001 69 V HA 0.795 4.915 4.120 0.000 0.000 0.314 69 V C -0.283 175.692 176.094 -0.198 0.000 1.099 69 V CA -0.085 62.147 62.300 -0.115 0.000 0.989 69 V CB 2.847 34.618 31.823 -0.087 0.000 1.040 69 V HN 1.013 nan 8.190 nan 0.000 0.434 70 T N 5.897 120.197 114.554 -0.424 0.000 2.809 70 T HA 0.558 4.908 4.350 0.000 0.000 0.284 70 T C -0.445 174.000 174.700 -0.425 0.000 0.992 70 T CA -0.035 61.749 62.100 -0.526 0.000 0.957 70 T CB 0.709 68.974 68.868 -1.005 0.000 0.942 70 T HN 0.469 nan 8.240 nan 0.000 0.439 71 I N 3.864 124.266 120.570 -0.280 0.000 2.301 71 I HA 0.249 4.419 4.170 0.000 0.000 0.292 71 I C 0.813 176.796 176.117 -0.222 0.000 1.046 71 I CA -0.534 60.644 61.300 -0.202 0.000 1.282 71 I CB 0.496 38.370 38.000 -0.210 0.000 1.409 71 I HN 0.806 nan 8.210 nan 0.000 0.484 72 C N 1.289 120.538 119.300 -0.085 0.000 2.859 72 C HA 0.362 4.822 4.460 0.000 0.000 0.256 72 C C 0.689 175.757 174.990 0.129 0.000 1.660 72 C CA -0.579 58.441 59.018 0.003 0.000 1.755 72 C CB -1.128 26.594 27.740 -0.029 0.000 3.127 72 C HN 0.705 nan 8.230 nan 0.000 0.494 73 T N 2.266 116.916 114.554 0.160 0.000 2.912 73 T HA 0.532 4.882 4.350 0.000 0.000 0.280 73 T C -2.609 172.213 174.700 0.203 0.000 0.989 73 T CA -0.782 61.417 62.100 0.165 0.000 0.995 73 T CB 0.692 69.644 68.868 0.140 0.000 1.077 73 T HN 0.158 nan 8.240 nan 0.000 0.531 74 P HA -0.007 nan 4.420 nan 0.000 0.263 74 P C 0.052 177.197 177.300 -0.259 0.000 1.162 74 P CA 0.307 63.415 63.100 0.013 0.000 0.758 74 P CB 0.226 31.983 31.700 0.096 0.000 0.773 75 A N 4.042 126.654 122.820 -0.346 0.000 1.917 75 A HA -0.271 4.049 4.320 0.000 0.000 0.219 75 A C 1.848 179.091 177.584 -0.568 0.000 1.182 75 A CA 2.356 53.899 52.037 -0.822 0.000 0.633 75 A CB -1.913 16.898 19.000 -0.315 0.000 0.819 75 A HN 0.856 nan 8.150 nan 0.000 0.448 76 H N -1.045 117.870 119.070 -0.259 0.000 2.518 76 H HA -0.052 4.504 4.556 0.000 0.000 0.292 76 H C 1.603 176.875 175.328 -0.093 0.000 1.068 76 H CA 1.761 57.723 56.048 -0.144 0.000 1.275 76 H CB -0.687 29.020 29.762 -0.091 0.000 1.375 76 H HN 0.492 nan 8.280 nan 0.000 0.563 77 T N -3.141 111.091 114.554 -0.538 0.000 3.040 77 T HA 0.029 4.379 4.350 0.000 0.000 0.250 77 T C 1.322 175.991 174.700 -0.052 0.000 1.058 77 T CA 0.131 62.051 62.100 -0.300 0.000 0.988 77 T CB -0.439 68.222 68.868 -0.345 0.000 0.993 77 T HN 0.645 nan 8.240 nan 0.000 0.519 78 H N -0.421 118.578 119.070 -0.117 0.000 2.319 78 H HA -0.117 4.439 4.556 0.000 0.000 0.297 78 H C 2.007 177.275 175.328 -0.100 0.000 1.097 78 H CA 1.758 57.754 56.048 -0.087 0.000 1.285 78 H CB -0.240 29.494 29.762 -0.047 0.000 1.368 78 H HN 0.380 nan 8.280 nan 0.000 0.495 79 Y N 1.769 122.017 120.300 -0.087 0.000 2.181 79 Y HA -0.257 4.294 4.550 0.000 0.000 0.288 79 Y C 2.501 178.285 175.900 -0.193 0.000 1.146 79 Y CA 1.818 59.790 58.100 -0.214 0.000 1.164 79 Y CB -0.802 37.473 38.460 -0.308 0.000 0.982 79 Y HN 0.345 nan 8.280 nan 0.000 0.515 80 E N 0.930 120.917 120.200 -0.356 0.000 2.012 80 E HA -0.180 4.170 4.350 0.000 0.000 0.197 80 E C 2.234 178.650 176.600 -0.307 0.000 1.007 80 E CA 2.044 58.205 56.400 -0.399 0.000 0.816 80 E CB -1.257 28.317 29.700 -0.209 0.000 0.762 80 E HN 0.603 nan 8.360 nan 0.000 0.451 81 L N 0.135 121.243 121.223 -0.191 0.000 2.012 81 L HA -0.086 4.255 4.340 0.000 0.000 0.210 81 L C 3.182 179.955 176.870 -0.161 0.000 1.073 81 L CA 1.261 56.009 54.840 -0.154 0.000 0.748 81 L CB -0.608 41.393 42.059 -0.096 0.000 0.891 81 L HN 0.447 nan 8.230 nan 0.000 0.431 82 A N 0.198 122.921 122.820 -0.161 0.000 1.948 82 A HA -0.306 4.014 4.320 0.000 0.000 0.220 82 A C 2.385 179.881 177.584 -0.147 0.000 1.177 82 A CA 2.411 54.365 52.037 -0.138 0.000 0.636 82 A CB -0.484 18.423 19.000 -0.154 0.000 0.815 82 A HN 0.359 nan 8.150 nan 0.000 0.449 83 K N -0.447 119.811 120.400 -0.237 0.000 2.007 83 K HA -0.077 4.244 4.320 0.000 0.000 0.206 83 K C 2.149 178.649 176.600 -0.167 0.000 1.047 83 K CA 1.569 57.721 56.287 -0.225 0.000 0.937 83 K CB -0.194 32.072 32.500 -0.390 0.000 0.718 83 K HN 0.372 nan 8.250 nan 0.000 0.438 84 K N 0.181 120.471 120.400 -0.184 0.000 2.218 84 K HA -0.141 4.179 4.320 0.000 0.000 0.205 84 K C 1.821 178.353 176.600 -0.113 0.000 1.046 84 K CA 1.351 57.551 56.287 -0.144 0.000 0.933 84 K CB -0.031 32.377 32.500 -0.154 0.000 0.728 84 K HN 0.142 nan 8.250 nan 0.000 0.454 85 V N 0.383 120.232 119.914 -0.108 0.000 2.649 85 V HA -0.070 4.050 4.120 0.000 0.000 0.248 85 V C 1.744 177.804 176.094 -0.057 0.000 1.054 85 V CA 1.037 63.288 62.300 -0.081 0.000 1.073 85 V CB -0.089 31.688 31.823 -0.078 0.000 0.699 85 V HN 0.294 nan 8.190 nan 0.000 0.463 86 I N -0.257 120.281 120.570 -0.054 0.000 2.286 86 I HA -0.124 4.047 4.170 0.000 0.000 0.245 86 I C 2.267 178.366 176.117 -0.031 0.000 1.104 86 I CA 0.813 62.096 61.300 -0.029 0.000 1.397 86 I CB -0.350 37.641 38.000 -0.015 0.000 1.072 86 I HN 0.263 nan 8.210 nan 0.000 0.417 87 L N 0.875 122.070 121.223 -0.046 0.000 2.189 87 L HA -0.104 4.236 4.340 0.000 0.000 0.214 87 L C 1.386 178.235 176.870 -0.034 0.000 1.097 87 L CA 1.093 55.908 54.840 -0.040 0.000 0.764 87 L CB -1.708 40.318 42.059 -0.054 0.000 0.900 87 L HN 0.161 nan 8.230 nan 0.000 0.436 88 A N -1.160 121.637 122.820 -0.038 0.000 2.304 88 A HA 0.592 4.912 4.320 0.000 0.000 0.301 88 A C 1.050 178.622 177.584 -0.022 0.000 1.132 88 A CA 0.051 52.069 52.037 -0.031 0.000 0.819 88 A CB 0.469 19.446 19.000 -0.038 0.000 1.094 88 A HN 0.276 nan 8.150 nan 0.000 0.492 89 G N 2.063 110.854 108.800 -0.015 0.000 2.991 89 G HA2 0.360 4.320 3.960 0.000 0.000 0.262 89 G HA3 0.360 4.320 3.960 0.000 0.000 0.262 89 G C 0.022 174.918 174.900 -0.006 0.000 0.765 89 G CA -0.126 44.968 45.100 -0.009 0.000 2.051 89 G HN 0.560 nan 8.290 nan 0.000 0.602 90 K N 0.737 121.132 120.400 -0.008 0.000 2.443 90 K HA 0.399 4.719 4.320 0.000 0.000 0.252 90 K C -0.481 176.121 176.600 0.002 0.000 0.933 90 K CA -0.711 55.574 56.287 -0.004 0.000 0.792 90 K CB 2.094 34.587 32.500 -0.012 0.000 1.185 90 K HN 0.062 nan 8.250 nan 0.000 0.425 91 S N 1.020 116.727 115.700 0.012 0.000 2.584 91 S HA 0.291 4.761 4.470 0.000 0.000 0.270 91 S C 0.120 174.735 174.600 0.024 0.000 1.346 91 S CA -0.609 57.605 58.200 0.023 0.000 1.018 91 S CB 0.619 63.836 63.200 0.028 0.000 0.899 91 S HN 0.371 nan 8.310 nan 0.000 0.542 92 V N 2.196 122.137 119.914 0.045 0.000 2.789 92 V HA 0.558 4.678 4.120 0.000 0.000 0.311 92 V C -0.622 175.523 176.094 0.085 0.000 1.073 92 V CA -0.640 61.685 62.300 0.043 0.000 0.921 92 V CB 1.582 33.433 31.823 0.046 0.000 1.009 92 V HN 0.738 nan 8.190 nan 0.000 0.426 93 I N 3.501 124.101 120.570 0.050 0.000 2.410 93 I HA 0.518 4.688 4.170 0.000 0.000 0.286 93 I C -0.835 175.286 176.117 0.007 0.000 1.009 93 I CA -0.651 60.706 61.300 0.095 0.000 1.111 93 I CB 2.003 40.072 38.000 0.115 0.000 1.262 93 I HN 0.375 nan 8.210 nan 0.000 0.443 94 V N 5.942 125.907 119.914 0.084 0.000 2.459 94 V HA 0.352 4.472 4.120 0.000 0.000 0.295 94 V C 0.310 176.400 176.094 -0.006 0.000 1.029 94 V CA -0.848 61.441 62.300 -0.018 0.000 0.874 94 V CB 1.557 33.443 31.823 0.104 0.000 0.985 94 V HN 0.648 nan 8.190 nan 0.000 0.438 95 E N 2.451 122.564 120.200 -0.145 0.000 2.391 95 E HA 0.193 4.543 4.350 0.000 0.000 0.255 95 E C 0.011 176.696 176.600 0.140 0.000 1.187 95 E CA -0.602 55.835 56.400 0.062 0.000 0.941 95 E CB 0.754 30.521 29.700 0.112 0.000 1.010 95 E HN 0.734 nan 8.360 nan 0.000 0.458 96 K N 1.511 122.046 120.400 0.224 0.000 2.350 96 K HA 0.223 4.543 4.320 0.000 0.000 0.279 96 K C -2.354 174.442 176.600 0.326 0.000 1.027 96 K CA -1.237 55.178 56.287 0.214 0.000 0.969 96 K CB 0.402 32.936 32.500 0.058 0.000 0.954 96 K HN 0.107 nan 8.250 nan 0.000 0.474 97 P HA 0.024 nan 4.420 nan 0.000 0.286 97 P C -0.089 177.433 177.300 0.371 0.000 1.261 97 P CA -0.669 62.583 63.100 0.253 0.000 0.821 97 P CB 0.694 32.504 31.700 0.182 0.000 1.013 98 F N 2.126 122.146 119.950 0.118 0.000 2.095 98 F HA -0.100 4.427 4.527 0.000 0.000 0.298 98 F C 0.568 176.453 175.800 0.142 0.000 1.104 98 F CA 1.125 59.183 58.000 0.096 0.000 1.232 98 F CB -0.177 38.851 39.000 0.046 0.000 0.987 98 F HN 0.276 nan 8.300 nan 0.000 0.475 99 C N 0.207 119.542 119.300 0.058 0.000 3.291 99 C HA 0.233 4.694 4.460 0.000 0.000 0.316 99 C C 0.927 175.945 174.990 0.045 0.000 1.391 99 C CA -0.320 58.670 59.018 -0.046 0.000 1.394 99 C CB 1.297 28.956 27.740 -0.135 0.000 1.744 99 C HN 0.539 nan 8.230 nan 0.000 0.461 100 D N 0.290 120.699 120.400 0.015 0.000 2.240 100 D HA -0.020 4.621 4.640 0.000 0.000 0.206 100 D C 0.566 176.881 176.300 0.026 0.000 0.963 100 D CA 1.070 55.087 54.000 0.028 0.000 0.863 100 D CB -0.062 40.747 40.800 0.016 0.000 0.973 100 D HN 0.692 nan 8.370 nan 0.000 0.501 101 T N -2.426 112.130 114.554 0.002 0.000 2.876 101 T HA 0.331 4.681 4.350 0.000 0.000 0.289 101 T C 0.904 175.571 174.700 -0.054 0.000 1.014 101 T CA -0.559 61.505 62.100 -0.060 0.000 0.986 101 T CB 2.484 71.234 68.868 -0.197 0.000 1.021 101 T HN -0.142 nan 8.240 nan 0.000 0.458 102 V N 1.836 121.730 119.914 -0.033 0.000 2.660 102 V HA -0.151 3.969 4.120 0.000 0.000 0.257 102 V C 1.944 178.020 176.094 -0.030 0.000 1.088 102 V CA 2.362 64.659 62.300 -0.005 0.000 1.106 102 V CB -0.911 30.913 31.823 0.001 0.000 0.686 102 V HN 0.959 nan 8.190 nan 0.000 0.481 103 E N -0.826 119.306 120.200 -0.114 0.000 2.072 103 E HA -0.126 4.224 4.350 0.000 0.000 0.190 103 E C 2.245 178.756 176.600 -0.149 0.000 0.982 103 E CA 1.448 57.757 56.400 -0.151 0.000 0.803 103 E CB -0.396 29.153 29.700 -0.251 0.000 0.755 103 E HN 0.698 nan 8.360 nan 0.000 0.453 104 H N 0.202 119.148 119.070 -0.207 0.000 2.389 104 H HA 0.101 4.658 4.556 0.001 0.000 0.299 104 H C 2.009 177.231 175.328 -0.176 0.000 1.081 104 H CA 1.290 57.113 56.048 -0.376 0.000 1.345 104 H CB -0.421 28.835 29.762 -0.842 0.000 1.393 104 H HN 0.235 nan 8.280 nan 0.000 0.520 105 A N 1.232 124.079 122.820 0.045 0.000 1.877 105 A HA -0.201 4.119 4.320 0.000 0.000 0.216 105 A C 2.377 180.094 177.584 0.221 0.000 1.186 105 A CA 1.843 53.988 52.037 0.181 0.000 0.620 105 A CB -0.322 18.838 19.000 0.266 0.000 0.822 105 A HN 0.286 nan 8.150 nan 0.000 0.443 106 K N -0.423 120.054 120.400 0.130 0.000 2.209 106 K HA -0.140 4.180 4.320 0.000 0.000 0.204 106 K C 2.064 178.733 176.600 0.116 0.000 1.048 106 K CA 1.436 57.789 56.287 0.110 0.000 0.940 106 K CB -0.062 32.476 32.500 0.064 0.000 0.729 106 K HN 0.713 nan 8.250 nan 0.000 0.451 107 E N 0.284 120.555 120.200 0.119 0.000 2.006 107 E HA -0.185 4.165 4.350 0.000 0.000 0.192 107 E C 1.754 178.446 176.600 0.153 0.000 0.993 107 E CA 0.895 57.378 56.400 0.139 0.000 0.808 107 E CB 0.062 29.878 29.700 0.194 0.000 0.764 107 E HN 0.029 nan 8.360 nan 0.000 0.449 108 L N 1.090 122.418 121.223 0.176 0.000 2.043 108 L HA -0.239 4.101 4.340 0.000 0.000 0.212 108 L C 2.428 179.411 176.870 0.189 0.000 1.075 108 L CA 1.502 56.435 54.840 0.156 0.000 0.752 108 L CB -0.764 41.336 42.059 0.068 0.000 0.891 108 L HN 0.274 nan 8.230 nan 0.000 0.432 109 L N -1.603 119.762 121.223 0.237 0.000 2.046 109 L HA -0.206 4.134 4.340 0.000 0.000 0.208 109 L C 2.578 179.517 176.870 0.116 0.000 1.077 109 L CA 1.213 56.166 54.840 0.189 0.000 0.747 109 L CB -0.715 41.446 42.059 0.171 0.000 0.896 109 L HN 0.289 nan 8.230 nan 0.000 0.432 110 A N -0.316 122.567 122.820 0.105 0.000 1.897 110 A HA -0.160 4.160 4.320 0.000 0.000 0.215 110 A C 2.273 179.896 177.584 0.065 0.000 1.181 110 A CA 1.123 53.206 52.037 0.075 0.000 0.620 110 A CB -0.638 18.405 19.000 0.071 0.000 0.821 110 A HN 0.370 nan 8.150 nan 0.000 0.443 111 L N -0.554 120.713 121.223 0.073 0.000 2.131 111 L HA -0.106 4.234 4.340 0.000 0.000 0.210 111 L C 2.457 179.356 176.870 0.048 0.000 1.092 111 L CA 1.218 56.091 54.840 0.055 0.000 0.759 111 L CB -0.425 41.666 42.059 0.054 0.000 0.903 111 L HN 0.464 nan 8.230 nan 0.000 0.435 112 G N -0.595 108.244 108.800 0.064 0.000 2.402 112 G HA2 -0.210 3.750 3.960 0.000 0.000 0.216 112 G HA3 -0.210 3.750 3.960 0.000 0.000 0.216 112 G C 1.608 176.533 174.900 0.041 0.000 1.162 112 G CA 0.299 45.433 45.100 0.057 0.000 0.777 112 G HN 0.308 nan 8.290 nan 0.000 0.539 113 R N 0.967 121.492 120.500 0.043 0.000 2.081 113 R HA -0.060 4.281 4.340 0.000 0.000 0.235 113 R C 2.580 178.894 176.300 0.024 0.000 1.131 113 R CA 1.535 57.653 56.100 0.031 0.000 0.960 113 R CB -0.374 29.946 30.300 0.032 0.000 0.856 113 R HN 0.694 nan 8.270 nan 0.000 0.436 114 E N 0.517 120.733 120.200 0.026 0.000 2.216 114 E HA -0.095 4.255 4.350 0.000 0.000 0.192 114 E C 1.562 178.171 176.600 0.015 0.000 0.988 114 E CA 0.607 57.019 56.400 0.020 0.000 0.834 114 E CB 0.025 29.738 29.700 0.022 0.000 0.772 114 E HN -0.043 nan 8.360 nan 0.000 0.479 115 K N 0.274 120.684 120.400 0.016 0.000 2.459 115 K HA 0.035 4.355 4.320 0.000 0.000 0.193 115 K C 1.118 177.723 176.600 0.008 0.000 1.030 115 K CA 0.754 57.047 56.287 0.010 0.000 1.026 115 K CB 0.320 32.826 32.500 0.010 0.000 0.809 115 K HN 0.425 nan 8.250 nan 0.000 0.504 116 G N 1.098 109.904 108.800 0.010 0.000 2.184 116 G HA2 -0.267 3.693 3.960 0.000 0.000 0.264 116 G HA3 -0.267 3.693 3.960 0.000 0.000 0.264 116 G C 0.266 175.170 174.900 0.006 0.000 0.975 116 G CA 0.602 45.706 45.100 0.007 0.000 0.642 116 G HN 0.273 nan 8.290 nan 0.000 0.536 117 V N -2.088 117.833 119.914 0.012 0.000 2.975 117 V HA 0.884 5.004 4.120 0.000 0.000 0.318 117 V C 0.819 176.926 176.094 0.020 0.000 1.077 117 V CA -1.128 61.180 62.300 0.013 0.000 1.000 117 V CB 2.048 33.879 31.823 0.014 0.000 1.066 117 V HN 0.559 nan 8.190 nan 0.000 0.452 118 V N 2.739 122.663 119.914 0.018 0.000 2.583 118 V HA 0.429 4.550 4.120 0.000 0.000 0.287 118 V C 0.048 176.170 176.094 0.046 0.000 1.051 118 V CA -0.109 62.203 62.300 0.020 0.000 1.010 118 V CB 1.183 33.009 31.823 0.005 0.000 0.988 118 V HN 0.749 nan 8.190 nan 0.000 0.478 119 V N 6.872 126.821 119.914 0.059 0.000 2.447 119 V HA 0.628 4.748 4.120 0.000 0.000 0.292 119 V C -0.327 175.801 176.094 0.058 0.000 1.021 119 V CA -0.372 61.995 62.300 0.113 0.000 0.850 119 V CB 1.386 33.316 31.823 0.179 0.000 1.005 119 V HN 0.972 nan 8.190 nan 0.000 0.426 120 M N 5.789 125.421 119.600 0.053 0.000 2.413 120 M HA 0.727 5.207 4.480 0.000 0.000 0.287 120 M C -3.232 173.047 176.300 -0.036 0.000 1.186 120 M CA -1.586 53.663 55.300 -0.086 0.000 0.927 120 M CB 3.175 35.769 32.600 -0.010 0.000 1.715 120 M HN 0.294 nan 8.290 nan 0.000 0.478 121 P HA 0.051 nan 4.420 nan 0.000 0.275 121 P C -1.516 175.807 177.300 0.038 0.000 1.228 121 P CA 0.132 63.182 63.100 -0.084 0.000 0.786 121 P CB 0.371 31.914 31.700 -0.262 0.000 0.927 122 Y N 3.112 123.302 120.300 -0.183 0.000 2.624 122 Y HA 0.056 4.606 4.550 0.000 0.000 0.354 122 Y C 0.368 175.975 175.900 -0.489 0.000 1.051 122 Y CA 0.329 58.069 58.100 -0.601 0.000 1.377 122 Y CB -0.018 38.176 38.460 -0.444 0.000 1.168 122 Y HN 0.213 nan 8.280 nan 0.000 0.525 123 Q N 6.107 125.444 119.800 -0.771 0.000 2.842 123 Q HA 0.070 4.410 4.340 0.000 0.000 0.323 123 Q C 0.920 176.527 176.000 -0.655 0.000 1.111 123 Q CA -0.251 55.242 55.803 -0.517 0.000 1.047 123 Q CB 0.007 28.611 28.738 -0.224 0.000 1.280 123 Q HN 0.874 nan 8.270 nan 0.000 0.475 124 N N 0.576 118.572 118.700 -1.174 0.000 2.205 124 N HA -0.198 4.542 4.740 0.000 0.000 0.186 124 N C 0.960 176.239 175.510 -0.384 0.000 1.015 124 N CA 0.778 53.328 53.050 -0.833 0.000 0.862 124 N CB 0.068 37.770 38.487 -1.308 0.000 0.986 124 N HN 0.130 nan 8.380 nan 0.000 0.429 125 R N 0.792 121.002 120.500 -0.483 0.000 2.397 125 R HA 0.044 4.384 4.340 0.000 0.000 0.213 125 R C 1.410 177.559 176.300 -0.252 0.000 1.102 125 R CA 0.227 56.164 56.100 -0.271 0.000 1.040 125 R CB -0.475 29.625 30.300 -0.333 0.000 0.844 125 R HN 0.474 nan 8.270 nan 0.000 0.478 126 R N -0.365 119.883 120.500 -0.421 0.000 2.323 126 R HA 0.021 4.361 4.340 0.000 0.000 0.198 126 R C 0.082 176.013 176.300 -0.614 0.000 0.988 126 R CA 0.469 56.160 56.100 -0.682 0.000 1.041 126 R CB 0.206 30.008 30.300 -0.831 0.000 0.926 126 R HN 0.091 nan 8.270 nan 0.000 0.476 127 F N -0.485 119.593 119.950 0.213 0.000 2.815 127 F HA 0.245 4.772 4.527 0.000 0.000 0.323 127 F C -0.124 175.824 175.800 0.246 0.000 1.151 127 F CA -1.167 56.987 58.000 0.256 0.000 1.191 127 F CB 0.368 39.504 39.000 0.227 0.000 1.069 127 F HN -0.252 nan 8.300 nan 0.000 0.514 128 D N 0.222 120.853 120.400 0.385 0.000 2.345 128 D HA 0.203 4.844 4.640 0.000 0.000 0.247 128 D C 1.537 177.985 176.300 0.246 0.000 1.108 128 D CA 0.426 54.602 54.000 0.292 0.000 0.894 128 D CB 1.732 42.708 40.800 0.293 0.000 1.203 128 D HN 0.309 nan 8.370 nan 0.000 0.430 129 G N 2.120 111.012 108.800 0.153 0.000 2.446 129 G HA2 -0.278 3.682 3.960 0.000 0.000 0.217 129 G HA3 -0.278 3.682 3.960 0.000 0.000 0.217 129 G C 1.085 176.060 174.900 0.126 0.000 1.168 129 G CA 0.964 46.135 45.100 0.118 0.000 0.771 129 G HN 0.627 nan 8.290 nan 0.000 0.551 130 D N 0.733 121.251 120.400 0.196 0.000 2.123 130 D HA -0.193 4.447 4.640 0.000 0.000 0.196 130 D C 2.177 178.554 176.300 0.129 0.000 0.992 130 D CA 0.971 55.122 54.000 0.251 0.000 0.833 130 D CB -0.804 40.230 40.800 0.389 0.000 0.954 130 D HN 0.365 nan 8.370 nan 0.000 0.455 131 F N 1.579 121.594 119.950 0.107 0.000 2.171 131 F HA -0.018 4.510 4.527 0.001 0.000 0.300 131 F C 2.205 177.882 175.800 -0.204 0.000 1.090 131 F CA 0.813 58.709 58.000 -0.172 0.000 1.293 131 F CB -0.337 38.688 39.000 0.041 0.000 1.013 131 F HN -0.147 nan 8.300 nan 0.000 0.486 132 L N 0.015 121.015 121.223 -0.372 0.000 2.131 132 L HA -0.166 4.174 4.340 0.000 0.000 0.210 132 L C 2.817 179.438 176.870 -0.416 0.000 1.092 132 L CA 1.042 55.624 54.840 -0.430 0.000 0.759 132 L CB -1.202 40.804 42.059 -0.088 0.000 0.903 132 L HN 0.261 nan 8.230 nan 0.000 0.435 133 A N 0.124 122.780 122.820 -0.272 0.000 1.877 133 A HA -0.186 4.134 4.320 0.000 0.000 0.216 133 A C 2.387 179.747 177.584 -0.373 0.000 1.186 133 A CA 2.013 53.925 52.037 -0.208 0.000 0.620 133 A CB -0.954 18.087 19.000 0.067 0.000 0.822 133 A HN 0.316 nan 8.150 nan 0.000 0.443 134 V N -1.128 118.525 119.914 -0.434 0.000 2.453 134 V HA -0.171 3.950 4.120 0.000 0.000 0.247 134 V C 2.146 177.912 176.094 -0.546 0.000 1.048 134 V CA 2.558 64.582 62.300 -0.459 0.000 1.049 134 V CB -0.780 30.720 31.823 -0.539 0.000 0.672 134 V HN 0.564 nan 8.190 nan 0.000 0.457 135 K N -0.022 119.922 120.400 -0.760 0.000 2.097 135 K HA -0.262 4.058 4.320 0.000 0.000 0.206 135 K C 2.405 178.745 176.600 -0.434 0.000 1.049 135 K CA 2.006 57.901 56.287 -0.654 0.000 0.933 135 K CB -0.222 31.755 32.500 -0.873 0.000 0.717 135 K HN 0.746 nan 8.250 nan 0.000 0.442 136 Q N 0.349 119.909 119.800 -0.401 0.000 2.046 136 Q HA -0.135 4.205 4.340 0.000 0.000 0.200 136 Q C 1.929 177.758 176.000 -0.284 0.000 0.975 136 Q CA 1.758 57.390 55.803 -0.285 0.000 0.836 136 Q CB 0.076 28.669 28.738 -0.241 0.000 0.896 136 Q HN 0.177 nan 8.270 nan 0.000 0.428 137 V N 0.303 119.971 119.914 -0.409 0.000 2.295 137 V HA -0.249 3.871 4.120 0.000 0.000 0.246 137 V C 2.395 178.196 176.094 -0.488 0.000 1.049 137 V CA 1.593 63.593 62.300 -0.499 0.000 1.024 137 V CB -0.546 30.773 31.823 -0.841 0.000 0.648 137 V HN 0.284 nan 8.190 nan 0.000 0.447 138 V N 0.065 119.741 119.914 -0.397 0.000 2.392 138 V HA -0.296 3.825 4.120 0.000 0.000 0.249 138 V C 2.410 178.355 176.094 -0.247 0.000 1.059 138 V CA 2.232 64.356 62.300 -0.293 0.000 1.051 138 V CB -0.714 30.971 31.823 -0.230 0.000 0.658 138 V HN 0.649 nan 8.190 nan 0.000 0.455 139 E N -0.485 119.572 120.200 -0.237 0.000 2.072 139 E HA -0.234 4.117 4.350 0.000 0.000 0.190 139 E C 2.266 178.792 176.600 -0.123 0.000 0.982 139 E CA 0.919 57.215 56.400 -0.173 0.000 0.803 139 E CB -0.164 29.438 29.700 -0.164 0.000 0.755 139 E HN 0.613 nan 8.360 nan 0.000 0.453 140 Q N -0.266 119.470 119.800 -0.106 0.000 2.291 140 Q HA -0.097 4.243 4.340 0.000 0.000 0.206 140 Q C 1.267 177.265 176.000 -0.004 0.000 0.976 140 Q CA 0.915 56.717 55.803 -0.002 0.000 0.875 140 Q CB -0.050 28.774 28.738 0.143 0.000 0.927 140 Q HN 0.468 nan 8.270 nan 0.000 0.450 141 G N 0.511 109.226 108.800 -0.142 0.000 2.180 141 G HA2 -0.328 3.632 3.960 0.000 0.000 0.263 141 G HA3 -0.328 3.632 3.960 0.000 0.000 0.263 141 G C 0.437 175.238 174.900 -0.164 0.000 0.989 141 G CA 0.668 45.670 45.100 -0.163 0.000 0.692 141 G HN 0.590 nan 8.290 nan 0.000 0.526 142 F N -0.949 118.860 119.950 -0.234 0.000 2.546 142 F HA 0.372 4.900 4.527 0.001 0.000 0.298 142 F C 1.911 177.530 175.800 -0.303 0.000 1.120 142 F CA 0.610 58.423 58.000 -0.311 0.000 1.456 142 F CB -0.341 38.338 39.000 -0.536 0.000 1.088 142 F HN 0.203 nan 8.300 nan 0.000 0.572 143 L N 0.536 121.413 121.223 -0.576 0.000 2.591 143 L HA 0.366 4.707 4.340 0.000 0.000 0.228 143 L C 1.513 178.314 176.870 -0.114 0.000 1.133 143 L CA 0.335 54.988 54.840 -0.312 0.000 0.880 143 L CB -0.980 40.864 42.059 -0.357 0.000 1.033 143 L HN 0.542 nan 8.230 nan 0.000 0.450 144 G N 0.376 109.113 108.800 -0.106 0.000 2.584 144 G HA2 -0.224 3.737 3.960 0.000 0.000 0.229 144 G HA3 -0.224 3.737 3.960 0.000 0.000 0.229 144 G C -0.746 174.129 174.900 -0.042 0.000 1.320 144 G CA -0.594 44.480 45.100 -0.043 0.000 0.891 144 G HN 0.191 nan 8.290 nan 0.000 0.573 145 D N 1.084 121.474 120.400 -0.016 0.000 2.417 145 D HA 0.319 4.959 4.640 0.000 0.000 0.250 145 D C 0.955 177.246 176.300 -0.015 0.000 1.166 145 D CA 0.031 54.025 54.000 -0.011 0.000 0.881 145 D CB 0.609 41.408 40.800 -0.002 0.000 1.164 145 D HN 0.376 nan 8.370 nan 0.000 0.467 146 I N 3.639 124.194 120.570 -0.025 0.000 2.436 146 I HA 0.005 4.176 4.170 0.000 0.000 0.289 146 I C 1.665 177.731 176.117 -0.085 0.000 1.083 146 I CA 0.014 61.285 61.300 -0.050 0.000 1.372 146 I CB 0.176 38.139 38.000 -0.061 0.000 1.408 146 I HN 0.410 nan 8.210 nan 0.000 0.516 147 I N 2.520 123.070 120.570 -0.033 0.000 2.927 147 I HA 0.334 4.504 4.170 0.000 0.000 0.268 147 I C 0.641 176.732 176.117 -0.042 0.000 1.153 147 I CA 0.352 61.634 61.300 -0.029 0.000 1.459 147 I CB 0.323 38.333 38.000 0.017 0.000 1.149 147 I HN 0.547 nan 8.210 nan 0.000 0.443 148 E N 0.830 121.031 120.200 0.003 0.000 2.356 148 E HA 0.691 5.042 4.350 0.000 0.000 0.275 148 E C -1.498 175.104 176.600 0.004 0.000 0.904 148 E CA -0.856 55.548 56.400 0.007 0.000 0.757 148 E CB 3.077 32.833 29.700 0.093 0.000 1.232 148 E HN 0.322 nan 8.360 nan 0.000 0.442 149 I N 2.471 123.027 120.570 -0.023 0.000 2.627 149 I HA 0.318 4.488 4.170 0.000 0.000 0.288 149 I C -1.741 174.399 176.117 0.040 0.000 1.202 149 I CA -0.283 61.030 61.300 0.021 0.000 1.050 149 I CB 1.550 39.570 38.000 0.033 0.000 1.264 149 I HN 0.598 nan 8.210 nan 0.000 0.429 150 E N 5.012 125.248 120.200 0.060 0.000 2.158 150 E HA 0.467 4.818 4.350 0.000 0.000 0.271 150 E C -1.443 175.159 176.600 0.004 0.000 0.911 150 E CA -0.481 55.926 56.400 0.013 0.000 0.767 150 E CB 1.800 31.522 29.700 0.037 0.000 1.120 150 E HN 0.476 nan 8.360 nan 0.000 0.405 151 S N 3.558 119.174 115.700 -0.139 0.000 2.552 151 S HA 0.386 4.856 4.470 0.000 0.000 0.314 151 S C -1.435 172.887 174.600 -0.463 0.000 1.099 151 S CA -0.619 57.379 58.200 -0.338 0.000 1.070 151 S CB 0.428 63.513 63.200 -0.192 0.000 0.998 151 S HN 0.540 nan 8.310 nan 0.000 0.474 152 H N 2.972 121.730 119.070 -0.520 0.000 2.529 152 H HA 0.644 5.201 4.556 0.001 0.000 0.348 152 H C -0.356 174.720 175.328 -0.420 0.000 1.152 152 H CA -0.609 55.159 56.048 -0.467 0.000 1.202 152 H CB 1.373 30.861 29.762 -0.455 0.000 1.562 152 H HN 0.529 nan 8.280 nan 0.000 0.515 153 I N 3.311 123.700 120.570 -0.302 0.000 2.603 153 I HA 0.141 4.312 4.170 0.000 0.000 0.276 153 I C -1.129 174.698 176.117 -0.482 0.000 1.133 153 I CA -0.366 60.731 61.300 -0.339 0.000 1.070 153 I CB 0.805 38.681 38.000 -0.207 0.000 1.215 153 I HN 0.545 nan 8.210 nan 0.000 0.487 154 D N 4.287 124.369 120.400 -0.530 0.000 2.621 154 D HA 0.697 5.337 4.640 0.000 0.000 0.255 154 D C -1.065 174.739 176.300 -0.826 0.000 1.122 154 D CA -0.275 53.425 54.000 -0.499 0.000 1.096 154 D CB 2.365 43.084 40.800 -0.135 0.000 1.282 154 D HN 0.148 nan 8.370 nan 0.000 0.619 155 Y N -1.197 119.054 120.300 -0.082 0.000 2.750 155 Y HA 0.369 4.919 4.550 0.000 0.000 0.335 155 Y C -1.268 174.703 175.900 0.119 0.000 1.252 155 Y CA -1.145 56.947 58.100 -0.013 0.000 1.064 155 Y CB 1.321 39.706 38.460 -0.124 0.000 1.321 155 Y HN 0.228 nan 8.280 nan 0.000 0.451 156 F N 2.391 122.470 119.950 0.215 0.000 2.564 156 F HA 0.555 5.082 4.527 0.001 0.000 0.361 156 F C -0.574 175.319 175.800 0.155 0.000 1.161 156 F CA -0.631 57.462 58.000 0.156 0.000 1.198 156 F CB 0.355 39.419 39.000 0.106 0.000 1.424 156 F HN 0.379 nan 8.300 nan 0.000 0.517 157 R N 4.387 124.791 120.500 -0.160 0.000 2.738 157 R HA 0.249 4.589 4.340 0.000 0.000 0.280 157 R C -2.729 173.463 176.300 -0.181 0.000 1.456 157 R CA -1.636 54.398 56.100 -0.111 0.000 1.612 157 R CB 0.358 30.686 30.300 0.046 0.000 1.286 157 R HN 0.233 nan 8.270 nan 0.000 0.660 158 P HA -0.003 nan 4.420 nan 0.000 0.265 158 P C 0.719 177.939 177.300 -0.134 0.000 1.222 158 P CA 1.099 64.046 63.100 -0.256 0.000 0.767 158 P CB 1.133 32.627 31.700 -0.343 0.000 0.801 159 G N 2.884 111.626 108.800 -0.097 0.000 2.218 159 G HA2 -0.309 3.651 3.960 0.000 0.000 0.216 159 G HA3 -0.309 3.651 3.960 0.000 0.000 0.216 159 G C 1.313 176.162 174.900 -0.084 0.000 0.994 159 G CA 0.347 45.398 45.100 -0.082 0.000 0.637 159 G HN 0.541 nan 8.290 nan 0.000 0.505 160 S N -0.390 115.266 115.700 -0.072 0.000 2.383 160 S HA 0.062 4.532 4.470 0.000 0.000 0.229 160 S C 1.074 175.626 174.600 -0.081 0.000 1.030 160 S CA 1.428 59.596 58.200 -0.055 0.000 1.002 160 S CB -0.215 62.972 63.200 -0.021 0.000 0.829 160 S HN 0.483 nan 8.310 nan 0.000 0.467 161 I N 1.854 122.346 120.570 -0.130 0.000 2.389 161 I HA 0.341 4.512 4.170 0.000 0.000 0.288 161 I C 0.875 176.892 176.117 -0.167 0.000 0.999 161 I CA -0.030 61.191 61.300 -0.132 0.000 1.129 161 I CB 1.022 38.923 38.000 -0.165 0.000 1.288 161 I HN 0.333 nan 8.210 nan 0.000 0.444 162 T N 0.855 115.238 114.554 -0.285 0.000 3.154 162 T HA 0.147 4.497 4.350 0.000 0.000 0.258 162 T C 0.320 174.858 174.700 -0.271 0.000 0.899 162 T CA -0.029 61.881 62.100 -0.317 0.000 0.908 162 T CB -0.006 68.626 68.868 -0.393 0.000 1.260 162 T HN 0.498 nan 8.240 nan 0.000 0.521 163 H N 3.099 122.156 119.070 -0.022 0.000 2.511 163 H HA 0.617 5.174 4.556 0.000 0.000 0.346 163 H C 0.210 175.526 175.328 -0.020 0.000 1.128 163 H CA -0.917 55.120 56.048 -0.020 0.000 1.342 163 H CB 0.341 30.090 29.762 -0.021 0.000 1.470 163 H HN 0.589 nan 8.280 nan 0.000 0.546 164 E N 1.038 121.304 120.200 0.110 0.000 2.366 164 E HA 0.616 4.967 4.350 0.000 0.000 0.266 164 E C -0.630 175.986 176.600 0.026 0.000 1.051 164 E CA -1.005 55.425 56.400 0.050 0.000 0.884 164 E CB 1.146 30.861 29.700 0.025 0.000 1.006 164 E HN 0.749 nan 8.360 nan 0.000 0.417 165 A N 2.522 125.337 122.820 -0.008 0.000 2.540 165 A HA 0.506 4.826 4.320 0.000 0.000 0.291 165 A C -2.702 174.826 177.584 -0.093 0.000 1.083 165 A CA -1.310 50.698 52.037 -0.049 0.000 0.650 165 A CB 0.615 19.588 19.000 -0.045 0.000 1.292 165 A HN 0.670 nan 8.150 nan 0.000 0.435 166 P HA 0.138 nan 4.420 nan 0.000 0.269 166 P C 0.422 177.536 177.300 -0.311 0.000 1.215 166 P CA -0.101 62.869 63.100 -0.217 0.000 0.780 166 P CB 0.722 32.295 31.700 -0.211 0.000 0.898 167 K N 1.572 121.665 120.400 -0.511 0.000 2.074 167 K HA -0.236 4.084 4.320 0.000 0.000 0.209 167 K C 1.273 177.419 176.600 -0.758 0.000 1.048 167 K CA 1.758 57.569 56.287 -0.794 0.000 0.926 167 K CB -0.634 30.983 32.500 -1.473 0.000 0.713 167 K HN 0.214 nan 8.250 nan 0.000 0.444 168 E N 1.093 120.778 120.200 -0.858 0.000 2.333 168 E HA -0.158 4.192 4.350 0.000 0.000 0.200 168 E C 1.213 177.654 176.600 -0.264 0.000 1.010 168 E CA 1.403 57.350 56.400 -0.755 0.000 0.841 168 E CB -0.008 29.416 29.700 -0.460 0.000 0.757 168 E HN 0.536 nan 8.360 nan 0.000 0.508 169 E N -0.412 119.672 120.200 -0.193 0.000 2.476 169 E HA 0.139 4.489 4.350 0.000 0.000 0.199 169 E C 0.947 177.570 176.600 0.039 0.000 1.021 169 E CA 0.019 56.388 56.400 -0.051 0.000 0.907 169 E CB 0.600 30.263 29.700 -0.063 0.000 0.974 169 E HN 0.180 nan 8.360 nan 0.000 0.489 170 G N 0.285 109.130 108.800 0.075 0.000 2.588 170 G HA2 0.034 3.994 3.960 0.000 0.000 0.278 170 G HA3 0.034 3.994 3.960 0.000 0.000 0.278 170 G C 0.783 175.858 174.900 0.292 0.000 1.307 170 G CA -0.409 44.809 45.100 0.196 0.000 1.016 170 G HN -0.021 nan 8.290 nan 0.000 0.503 171 S N -0.776 115.147 115.700 0.372 0.000 2.382 171 S HA -0.136 4.335 4.470 0.000 0.000 0.228 171 S C 1.886 176.789 174.600 0.506 0.000 1.027 171 S CA 1.049 59.548 58.200 0.499 0.000 0.991 171 S CB -0.351 63.236 63.200 0.644 0.000 0.823 171 S HN 0.476 nan 8.310 nan 0.000 0.469 172 F N 1.165 121.204 119.950 0.147 0.000 2.171 172 F HA -0.059 4.468 4.527 0.000 0.000 0.300 172 F C 1.802 177.467 175.800 -0.224 0.000 1.090 172 F CA 0.815 58.551 58.000 -0.441 0.000 1.293 172 F CB -0.646 38.159 39.000 -0.326 0.000 1.013 172 F HN 0.188 nan 8.300 nan 0.000 0.486 173 Y N -0.517 119.754 120.300 -0.049 0.000 2.365 173 Y HA -0.075 4.475 4.550 -0.000 0.000 0.293 173 Y C 2.652 178.484 175.900 -0.114 0.000 1.119 173 Y CA 1.499 59.500 58.100 -0.164 0.000 1.203 173 Y CB -0.435 37.970 38.460 -0.091 0.000 1.026 173 Y HN -0.042 nan 8.280 nan 0.000 0.549 174 S N -0.705 115.083 115.700 0.148 0.000 2.421 174 S HA 0.040 4.510 4.470 0.000 0.000 0.224 174 S C 1.729 176.403 174.600 0.123 0.000 1.035 174 S CA 0.856 59.134 58.200 0.130 0.000 0.953 174 S CB 0.000 63.316 63.200 0.193 0.000 0.810 174 S HN 0.301 nan 8.310 nan 0.000 0.497 175 L N 0.308 121.648 121.223 0.195 0.000 2.526 175 L HA 0.303 4.643 4.340 0.000 0.000 0.210 175 L C 2.644 179.608 176.870 0.157 0.000 1.048 175 L CA 0.613 55.616 54.840 0.272 0.000 0.852 175 L CB -0.959 41.353 42.059 0.421 0.000 1.128 175 L HN 0.379 nan 8.230 nan 0.000 0.482 176 G N 0.906 109.741 108.800 0.057 0.000 2.475 176 G HA2 -0.305 3.655 3.960 0.000 0.000 0.220 176 G HA3 -0.305 3.655 3.960 0.000 0.000 0.220 176 G C 1.493 176.215 174.900 -0.296 0.000 1.125 176 G CA 0.875 45.880 45.100 -0.159 0.000 0.755 176 G HN 0.229 nan 8.290 nan 0.000 0.565 177 I N 0.138 120.454 120.570 -0.423 0.000 2.454 177 I HA -0.111 4.060 4.170 0.000 0.000 0.254 177 I C 2.334 178.225 176.117 -0.376 0.000 1.156 177 I CA 0.960 61.987 61.300 -0.454 0.000 1.433 177 I CB -0.203 37.501 38.000 -0.493 0.000 1.082 177 I HN 0.194 nan 8.210 nan 0.000 0.432 178 H N -0.470 118.521 119.070 -0.132 0.000 2.329 178 H HA 0.011 4.567 4.556 0.001 0.000 0.306 178 H C 2.323 177.570 175.328 -0.135 0.000 1.062 178 H CA 2.085 58.045 56.048 -0.147 0.000 1.364 178 H CB -1.035 28.655 29.762 -0.120 0.000 1.409 178 H HN 0.413 nan 8.280 nan 0.000 0.519 179 T N -0.942 113.648 114.554 0.060 0.000 2.821 179 T HA -0.133 4.217 4.350 0.000 0.000 0.267 179 T C 2.107 176.815 174.700 0.015 0.000 1.046 179 T CA 1.298 63.419 62.100 0.035 0.000 1.139 179 T CB -0.275 68.627 68.868 0.057 0.000 0.871 179 T HN 0.202 nan 8.240 nan 0.000 0.454 180 M N 1.479 121.073 119.600 -0.010 0.000 2.099 180 M HA -0.060 4.420 4.480 0.000 0.000 0.262 180 M C 2.155 178.425 176.300 -0.050 0.000 1.067 180 M CA 2.474 57.766 55.300 -0.013 0.000 1.124 180 M CB -0.469 32.093 32.600 -0.063 0.000 1.353 180 M HN 0.308 nan 8.290 nan 0.000 0.410 181 D N 0.402 120.732 120.400 -0.116 0.000 2.106 181 D HA -0.273 4.368 4.640 0.000 0.000 0.191 181 D C 2.079 178.273 176.300 -0.176 0.000 0.997 181 D CA 2.473 56.386 54.000 -0.144 0.000 0.834 181 D CB -0.226 40.467 40.800 -0.179 0.000 0.956 181 D HN 0.565 nan 8.370 nan 0.000 0.448 182 R N -0.362 119.970 120.500 -0.280 0.000 2.148 182 R HA -0.064 4.277 4.340 0.000 0.000 0.227 182 R C 2.083 178.247 176.300 -0.226 0.000 1.103 182 R CA 0.947 56.743 56.100 -0.508 0.000 0.983 182 R CB -0.470 29.102 30.300 -1.213 0.000 0.874 182 R HN 0.253 nan 8.270 nan 0.000 0.451 183 M N 1.110 120.696 119.600 -0.024 0.000 2.175 183 M HA 0.003 4.483 4.480 0.000 0.000 0.264 183 M C 2.274 178.680 176.300 0.177 0.000 1.063 183 M CA 1.237 56.644 55.300 0.179 0.000 1.119 183 M CB -0.470 32.264 32.600 0.224 0.000 1.377 183 M HN 0.165 nan 8.290 nan 0.000 0.415 184 I N 0.181 120.815 120.570 0.107 0.000 2.439 184 I HA -0.231 3.939 4.170 0.000 0.000 0.251 184 I C 2.350 178.494 176.117 0.045 0.000 1.139 184 I CA 1.149 62.526 61.300 0.129 0.000 1.438 184 I CB -0.174 37.875 38.000 0.081 0.000 1.085 184 I HN 0.320 nan 8.210 nan 0.000 0.427 185 S N 0.241 115.922 115.700 -0.032 0.000 2.515 185 S HA -0.090 4.380 4.470 0.000 0.000 0.231 185 S C 1.735 176.282 174.600 -0.087 0.000 0.987 185 S CA 0.650 58.811 58.200 -0.066 0.000 0.936 185 S CB -0.085 63.048 63.200 -0.112 0.000 0.766 185 S HN 0.328 nan 8.310 nan 0.000 0.528 186 L N -0.918 120.228 121.223 -0.129 0.000 2.362 186 L HA 0.527 4.868 4.340 0.000 0.000 0.204 186 L C 1.279 177.800 176.870 -0.581 0.000 1.060 186 L CA 1.215 55.830 54.840 -0.375 0.000 0.827 186 L CB -0.241 41.522 42.059 -0.493 0.000 1.027 186 L HN 0.308 nan 8.230 nan 0.000 0.474 187 F N -0.720 119.177 119.950 -0.088 0.000 2.717 187 F HA 0.569 5.096 4.527 0.000 0.000 0.297 187 F C 1.387 177.195 175.800 0.013 0.000 1.113 187 F CA 0.378 58.263 58.000 -0.192 0.000 1.319 187 F CB -0.115 38.514 39.000 -0.618 0.000 1.097 187 F HN 0.109 nan 8.300 nan 0.000 0.595 188 G N 0.757 109.709 108.800 0.253 0.000 2.526 188 G HA2 -0.186 3.775 3.960 0.000 0.000 0.250 188 G HA3 -0.186 3.775 3.960 0.000 0.000 0.250 188 G C -0.724 174.371 174.900 0.324 0.000 1.289 188 G CA -0.992 44.262 45.100 0.257 0.000 0.947 188 G HN 0.248 nan 8.290 nan 0.000 0.517 189 R N 1.521 122.122 120.500 0.169 0.000 2.298 189 R HA 0.494 4.834 4.340 0.000 0.000 0.310 189 R C -1.657 174.585 176.300 -0.097 0.000 1.068 189 R CA -0.904 55.223 56.100 0.046 0.000 0.957 189 R CB 0.669 30.971 30.300 0.004 0.000 1.003 189 R HN 0.508 nan 8.270 nan 0.000 0.454 190 P HA 0.115 nan 4.420 nan 0.000 0.278 190 P C -0.655 176.425 177.300 -0.366 0.000 1.258 190 P CA -0.511 62.100 63.100 -0.814 0.000 0.811 190 P CB 0.958 32.102 31.700 -0.925 0.000 1.063 191 N N -0.726 117.783 118.700 -0.318 0.000 2.207 191 N HA -0.017 4.723 4.740 0.000 0.000 0.182 191 N C 0.848 176.276 175.510 -0.136 0.000 1.020 191 N CA 1.246 54.198 53.050 -0.164 0.000 0.858 191 N CB -0.061 38.358 38.487 -0.113 0.000 0.991 191 N HN 0.507 nan 8.380 nan 0.000 0.427 192 T N 0.222 114.709 114.554 -0.112 0.000 2.916 192 T HA 0.513 4.863 4.350 0.000 0.000 0.305 192 T C -1.446 173.250 174.700 -0.007 0.000 1.119 192 T CA -0.615 61.447 62.100 -0.064 0.000 1.008 192 T CB 1.653 70.468 68.868 -0.089 0.000 1.129 192 T HN -0.244 nan 8.240 nan 0.000 0.480 193 V N 3.254 123.165 119.914 -0.005 0.000 2.628 193 V HA 0.667 4.788 4.120 0.000 0.000 0.306 193 V C 0.299 176.232 176.094 -0.269 0.000 1.045 193 V CA -0.676 61.527 62.300 -0.162 0.000 0.905 193 V CB 2.178 33.833 31.823 -0.281 0.000 0.997 193 V HN 1.065 nan 8.190 nan 0.000 0.436 194 T N 3.568 117.916 114.554 -0.343 0.000 2.823 194 T HA 0.702 5.052 4.350 0.000 0.000 0.279 194 T C -1.398 173.038 174.700 -0.440 0.000 0.998 194 T CA -0.152 61.808 62.100 -0.233 0.000 0.994 194 T CB 0.755 69.612 68.868 -0.019 0.000 0.960 194 T HN 0.466 nan 8.240 nan 0.000 0.448 195 Y N 1.367 121.642 120.300 -0.042 0.000 2.391 195 Y HA 0.502 5.052 4.550 0.000 0.000 0.341 195 Y C -0.185 175.653 175.900 -0.103 0.000 0.965 195 Y CA -1.248 56.771 58.100 -0.134 0.000 1.067 195 Y CB 1.625 39.957 38.460 -0.213 0.000 1.199 195 Y HN 0.464 nan 8.280 nan 0.000 0.450 196 D N 4.175 124.614 120.400 0.066 0.000 2.421 196 D HA 0.473 5.114 4.640 0.000 0.000 0.254 196 D C -1.290 175.076 176.300 0.111 0.000 1.238 196 D CA -0.064 53.989 54.000 0.089 0.000 0.919 196 D CB 0.481 41.367 40.800 0.143 0.000 1.152 196 D HN 0.525 nan 8.370 nan 0.000 0.552 197 I N 4.355 124.943 120.570 0.030 0.000 2.533 197 I HA 0.607 4.777 4.170 0.000 0.000 0.290 197 I C 0.159 176.320 176.117 0.074 0.000 1.056 197 I CA -0.748 60.572 61.300 0.033 0.000 1.057 197 I CB 1.810 39.653 38.000 -0.261 0.000 1.240 197 I HN 0.379 nan 8.210 nan 0.000 0.423 198 R N 3.506 124.108 120.500 0.170 0.000 2.888 198 R HA 0.314 4.654 4.340 0.000 0.000 0.277 198 R C -1.998 174.383 176.300 0.134 0.000 0.981 198 R CA -0.971 55.192 56.100 0.105 0.000 0.841 198 R CB 1.085 31.389 30.300 0.006 0.000 1.405 198 R HN 0.475 nan 8.270 nan 0.000 0.472 199 N N 0.948 119.688 118.700 0.067 0.000 2.479 199 N HA 0.087 4.828 4.740 0.000 0.000 0.261 199 N C -0.685 174.822 175.510 -0.005 0.000 0.979 199 N CA -0.393 52.690 53.050 0.054 0.000 0.930 199 N CB 1.138 39.648 38.487 0.037 0.000 1.172 199 N HN 0.637 nan 8.380 nan 0.000 0.499 200 N N 2.615 121.303 118.700 -0.021 0.000 2.501 200 N HA -0.027 4.714 4.740 0.000 0.000 0.195 200 N C 0.313 175.801 175.510 -0.036 0.000 1.213 200 N CA 0.564 53.570 53.050 -0.073 0.000 0.864 200 N CB 0.330 38.739 38.487 -0.129 0.000 0.999 200 N HN 0.633 nan 8.380 nan 0.000 0.454 201 E N -0.724 119.462 120.200 -0.024 0.000 2.444 201 E HA 0.208 4.558 4.350 0.000 0.000 0.203 201 E C -0.597 175.985 176.600 -0.031 0.000 0.847 201 E CA 0.211 56.594 56.400 -0.029 0.000 1.142 201 E CB 0.978 30.655 29.700 -0.037 0.000 1.125 201 E HN 0.049 nan 8.360 nan 0.000 0.521 202 V N 2.923 122.819 119.914 -0.030 0.000 2.357 202 V HA 0.097 4.217 4.120 0.000 0.000 0.281 202 V C 0.817 176.903 176.094 -0.013 0.000 1.015 202 V CA -0.405 61.878 62.300 -0.028 0.000 0.827 202 V CB 1.366 33.164 31.823 -0.042 0.000 1.018 202 V HN 0.147 nan 8.190 nan 0.000 0.432 203 E N 3.915 124.109 120.200 -0.011 0.000 2.241 203 E HA -0.327 4.023 4.350 0.000 0.000 0.244 203 E C 2.052 178.658 176.600 0.010 0.000 1.070 203 E CA 2.528 58.926 56.400 -0.003 0.000 0.998 203 E CB -0.272 29.426 29.700 -0.004 0.000 0.879 203 E HN 0.894 nan 8.360 nan 0.000 0.501 204 G N 0.753 109.558 108.800 0.009 0.000 2.534 204 G HA2 0.105 4.066 3.960 0.000 0.000 0.217 204 G HA3 0.105 4.066 3.960 0.000 0.000 0.217 204 G C 0.653 175.568 174.900 0.025 0.000 1.128 204 G CA 0.619 45.730 45.100 0.018 0.000 0.784 204 G HN 0.471 nan 8.290 nan 0.000 0.542 205 A N -0.107 122.723 122.820 0.017 0.000 2.536 205 A HA 0.387 4.708 4.320 0.000 0.000 0.234 205 A C 0.780 178.392 177.584 0.047 0.000 1.076 205 A CA -0.147 51.903 52.037 0.022 0.000 0.769 205 A CB 0.306 19.302 19.000 -0.008 0.000 1.020 205 A HN 0.700 nan 8.150 nan 0.000 0.508 206 V N 2.448 122.394 119.914 0.054 0.000 3.032 206 V HA 0.071 4.192 4.120 0.000 0.000 0.307 206 V C 0.521 176.682 176.094 0.111 0.000 1.097 206 V CA 0.177 62.522 62.300 0.074 0.000 1.191 206 V CB 0.392 32.247 31.823 0.053 0.000 0.964 206 V HN 1.040 nan 8.190 nan 0.000 0.494 207 D N 5.669 126.184 120.400 0.191 0.000 2.487 207 D HA -0.070 4.570 4.640 0.000 0.000 0.243 207 D C 0.055 176.489 176.300 0.222 0.000 1.154 207 D CA 0.018 54.166 54.000 0.246 0.000 0.876 207 D CB 0.417 41.442 40.800 0.375 0.000 1.161 207 D HN 0.790 nan 8.370 nan 0.000 0.478 208 N N 2.071 120.881 118.700 0.183 0.000 2.299 208 N HA 0.034 4.774 4.740 0.000 0.000 0.246 208 N C -1.227 174.470 175.510 0.311 0.000 1.254 208 N CA -0.596 52.498 53.050 0.072 0.000 0.879 208 N CB -0.002 38.386 38.487 -0.164 0.000 1.214 208 N HN 0.554 nan 8.380 nan 0.000 0.510 209 Y N 0.889 121.319 120.300 0.217 0.000 2.521 209 Y HA 0.578 5.128 4.550 0.000 0.000 0.328 209 Y C -2.261 173.757 175.900 0.196 0.000 1.151 209 Y CA -1.850 56.333 58.100 0.139 0.000 1.054 209 Y CB 0.887 39.391 38.460 0.073 0.000 1.338 209 Y HN 0.051 nan 8.280 nan 0.000 0.453 210 F N 2.814 122.535 119.950 -0.382 0.000 2.688 210 F HA 0.593 5.121 4.527 0.001 0.000 0.308 210 F C -2.234 173.292 175.800 -0.457 0.000 1.117 210 F CA -0.991 56.858 58.000 -0.252 0.000 0.976 210 F CB 1.728 40.558 39.000 -0.283 0.000 1.291 210 F HN 0.373 nan 8.300 nan 0.000 0.439 211 D N 2.945 123.331 120.400 -0.024 0.000 2.336 211 D HA 0.457 5.097 4.640 0.000 0.000 0.248 211 D C -1.713 174.575 176.300 -0.020 0.000 1.326 211 D CA -0.048 53.892 54.000 -0.101 0.000 0.973 211 D CB 2.068 42.862 40.800 -0.009 0.000 1.255 211 D HN 0.513 nan 8.370 nan 0.000 0.558 212 V N 2.109 122.021 119.914 -0.003 0.000 2.435 212 V HA 0.800 4.920 4.120 0.000 0.000 0.290 212 V C 0.945 176.967 176.094 -0.119 0.000 1.030 212 V CA -0.712 61.527 62.300 -0.101 0.000 0.881 212 V CB 1.874 33.638 31.823 -0.097 0.000 0.983 212 V HN 0.544 nan 8.190 nan 0.000 0.445 213 G N 4.645 113.335 108.800 -0.184 0.000 2.372 213 G HA2 0.670 4.630 3.960 0.000 0.000 0.323 213 G HA3 0.670 4.630 3.960 0.000 0.000 0.323 213 G C -0.991 173.770 174.900 -0.233 0.000 1.152 213 G CA -0.559 44.417 45.100 -0.207 0.000 0.906 213 G HN 0.596 nan 8.290 nan 0.000 0.460 214 L N 2.760 123.853 121.223 -0.216 0.000 2.294 214 L HA 0.349 4.689 4.340 0.000 0.000 0.283 214 L C -0.561 176.192 176.870 -0.195 0.000 1.015 214 L CA -0.870 53.885 54.840 -0.141 0.000 0.831 214 L CB 1.338 43.429 42.059 0.052 0.000 1.217 214 L HN 0.547 nan 8.230 nan 0.000 0.420 215 H N 2.496 121.485 119.070 -0.134 0.000 2.517 215 H HA 0.375 4.931 4.556 0.000 0.000 0.317 215 H C -1.231 173.969 175.328 -0.213 0.000 1.080 215 H CA -0.008 55.993 56.048 -0.080 0.000 1.301 215 H CB 0.985 30.699 29.762 -0.081 0.000 1.425 215 H HN 0.329 nan 8.280 nan 0.000 0.471 216 Y N 2.445 122.764 120.300 0.033 0.000 2.464 216 Y HA 0.373 4.924 4.550 0.001 0.000 0.326 216 Y C 1.143 177.052 175.900 0.015 0.000 0.969 216 Y CA -0.090 58.014 58.100 0.006 0.000 1.270 216 Y CB 1.162 39.593 38.460 -0.048 0.000 1.103 216 Y HN 1.087 nan 8.280 nan 0.000 0.491 217 G N 2.836 111.699 108.800 0.106 0.000 2.575 217 G HA2 -0.427 3.533 3.960 0.000 0.000 0.267 217 G HA3 -0.427 3.533 3.960 0.000 0.000 0.267 217 G C 0.553 175.492 174.900 0.066 0.000 1.264 217 G CA 0.740 45.882 45.100 0.070 0.000 0.935 217 G HN 0.659 nan 8.290 nan 0.000 0.568 218 N N -0.681 118.048 118.700 0.049 0.000 2.356 218 N HA 0.136 4.876 4.740 0.000 0.000 0.178 218 N C 1.990 177.531 175.510 0.052 0.000 1.075 218 N CA 1.282 54.356 53.050 0.041 0.000 0.889 218 N CB 0.260 38.758 38.487 0.020 0.000 0.999 218 N HN 0.573 nan 8.380 nan 0.000 0.464 219 Q N -0.522 119.307 119.800 0.048 0.000 2.259 219 Q HA 0.129 4.469 4.340 0.000 0.000 0.201 219 Q C -0.369 175.643 176.000 0.019 0.000 0.938 219 Q CA 0.392 56.214 55.803 0.032 0.000 0.872 219 Q CB 0.420 29.170 28.738 0.019 0.000 0.971 219 Q HN 0.217 nan 8.270 nan 0.000 0.494 220 L N 1.197 122.432 121.223 0.020 0.000 2.329 220 L HA 0.457 4.798 4.340 0.000 0.000 0.279 220 L C -1.326 175.546 176.870 0.003 0.000 1.014 220 L CA -0.210 54.601 54.840 -0.048 0.000 0.814 220 L CB 1.697 43.642 42.059 -0.189 0.000 1.257 220 L HN -0.131 nan 8.230 nan 0.000 0.424 221 K N 5.871 126.224 120.400 -0.079 0.000 2.482 221 K HA 0.488 4.809 4.320 0.000 0.000 0.251 221 K C -1.986 174.522 176.600 -0.153 0.000 0.936 221 K CA -0.701 55.499 56.287 -0.145 0.000 0.791 221 K CB 1.664 34.029 32.500 -0.225 0.000 1.213 221 K HN 0.713 nan 8.250 nan 0.000 0.428 222 I N 4.303 124.797 120.570 -0.125 0.000 2.389 222 I HA 0.368 4.538 4.170 0.000 0.000 0.288 222 I C -1.248 174.825 176.117 -0.073 0.000 0.999 222 I CA -0.578 60.671 61.300 -0.084 0.000 1.129 222 I CB 1.333 39.300 38.000 -0.055 0.000 1.288 222 I HN 0.711 nan 8.210 nan 0.000 0.444 223 K N 8.009 128.365 120.400 -0.074 0.000 2.183 223 K HA 0.544 4.864 4.320 0.000 0.000 0.274 223 K C -1.096 175.437 176.600 -0.111 0.000 1.009 223 K CA -0.678 55.547 56.287 -0.102 0.000 0.888 223 K CB 1.946 34.372 32.500 -0.124 0.000 1.078 223 K HN 0.566 nan 8.250 nan 0.000 0.459 224 L N 3.972 125.146 121.223 -0.083 0.000 2.298 224 L HA 0.415 4.755 4.340 0.000 0.000 0.284 224 L C -0.119 176.650 176.870 -0.168 0.000 1.013 224 L CA -0.657 54.164 54.840 -0.032 0.000 0.824 224 L CB 0.955 43.127 42.059 0.189 0.000 1.221 224 L HN 0.333 nan 8.230 nan 0.000 0.418 225 K N 2.482 122.570 120.400 -0.519 0.000 2.426 225 K HA 0.596 4.916 4.320 0.000 0.000 0.254 225 K C -1.063 174.912 176.600 -1.043 0.000 0.936 225 K CA -0.514 55.244 56.287 -0.882 0.000 0.801 225 K CB 2.737 34.583 32.500 -1.091 0.000 1.139 225 K HN 0.420 nan 8.250 nan 0.000 0.424 226 T N 2.380 116.087 114.554 -1.412 0.000 2.937 226 T HA 0.305 4.656 4.350 0.000 0.000 0.297 226 T C -1.047 173.163 174.700 -0.817 0.000 0.991 226 T CA -0.757 60.715 62.100 -1.046 0.000 0.990 226 T CB 0.962 69.195 68.868 -1.059 0.000 0.991 226 T HN 0.452 nan 8.240 nan 0.000 0.440 227 N N 0.774 119.236 118.700 -0.398 0.000 2.235 227 N HA 0.270 5.010 4.740 0.000 0.000 0.293 227 N C -0.179 175.397 175.510 0.109 0.000 1.083 227 N CA -0.569 52.444 53.050 -0.063 0.000 0.801 227 N CB 1.468 39.978 38.487 0.038 0.000 1.559 227 N HN 0.648 nan 8.380 nan 0.000 0.472 228 H N 2.378 121.543 119.070 0.158 0.000 2.517 228 H HA 0.302 4.858 4.556 0.000 0.000 0.282 228 H C -0.239 175.130 175.328 0.069 0.000 1.023 228 H CA 0.243 56.391 56.048 0.167 0.000 1.169 228 H CB 1.047 30.877 29.762 0.113 0.000 1.454 228 H HN 0.329 nan 8.280 nan 0.000 0.556 229 I N 1.459 122.145 120.570 0.193 0.000 2.862 229 I HA 0.102 4.273 4.170 0.000 0.000 0.285 229 I C -0.648 175.648 176.117 0.299 0.000 1.339 229 I CA -0.118 61.253 61.300 0.119 0.000 1.002 229 I CB 1.422 39.471 38.000 0.083 0.000 1.618 229 I HN -0.214 nan 8.210 nan 0.000 0.593 230 V N 3.180 123.334 119.914 0.400 0.000 2.398 230 V HA 0.531 4.651 4.120 0.000 0.000 0.282 230 V C 0.982 177.291 176.094 0.358 0.000 1.014 230 V CA -0.295 62.209 62.300 0.340 0.000 0.838 230 V CB 1.340 33.328 31.823 0.274 0.000 1.018 230 V HN 0.587 nan 8.190 nan 0.000 0.432 231 A N 4.152 127.094 122.820 0.203 0.000 1.898 231 A HA 0.115 4.435 4.320 0.000 0.000 0.214 231 A C 1.266 178.788 177.584 -0.104 0.000 1.183 231 A CA 0.958 52.899 52.037 -0.161 0.000 0.622 231 A CB 0.046 18.809 19.000 -0.396 0.000 0.824 231 A HN 0.569 nan 8.150 nan 0.000 0.444 232 K N 1.965 122.324 120.400 -0.070 0.000 2.316 232 K HA 0.286 4.606 4.320 0.000 0.000 0.267 232 K C -1.353 175.200 176.600 -0.079 0.000 1.025 232 K CA -0.646 55.595 56.287 -0.078 0.000 0.896 232 K CB 0.409 32.851 32.500 -0.098 0.000 1.124 232 K HN 0.164 nan 8.250 nan 0.000 0.451 233 D N 2.810 123.195 120.400 -0.024 0.000 2.449 233 D HA -0.056 4.584 4.640 0.000 0.000 0.236 233 D C 0.041 176.319 176.300 -0.038 0.000 1.149 233 D CA 0.665 54.664 54.000 -0.001 0.000 0.878 233 D CB 0.323 41.135 40.800 0.019 0.000 1.198 233 D HN 0.397 nan 8.370 nan 0.000 0.446 234 Y N 0.817 120.970 120.300 -0.245 0.000 2.344 234 Y HA 0.260 4.810 4.550 0.001 0.000 0.330 234 Y C -1.485 174.118 175.900 -0.495 0.000 1.330 234 Y CA -1.726 56.112 58.100 -0.437 0.000 1.479 234 Y CB -0.025 37.810 38.460 -1.042 0.000 1.428 234 Y HN 0.197 nan 8.280 nan 0.000 0.544 235 P HA 0.183 nan 4.420 nan 0.000 0.278 235 P C 0.032 177.065 177.300 -0.445 0.000 1.238 235 P CA -0.291 62.332 63.100 -0.794 0.000 0.794 235 P CB 0.987 32.199 31.700 -0.814 0.000 0.955 236 R N 1.999 122.287 120.500 -0.354 0.000 2.081 236 R HA 0.063 4.403 4.340 0.000 0.000 0.235 236 R C -0.125 175.912 176.300 -0.439 0.000 1.131 236 R CA 1.716 57.634 56.100 -0.304 0.000 0.960 236 R CB -0.349 29.857 30.300 -0.157 0.000 0.856 236 R HN 0.418 nan 8.270 nan 0.000 0.436 237 F N -1.293 118.565 119.950 -0.154 0.000 2.588 237 F HA 0.505 5.033 4.527 0.000 0.000 0.310 237 F C -0.694 174.994 175.800 -0.186 0.000 1.082 237 F CA -0.967 56.975 58.000 -0.097 0.000 0.929 237 F CB 1.863 40.847 39.000 -0.027 0.000 1.254 237 F HN -0.274 nan 8.300 nan 0.000 0.455 238 I N 3.147 123.771 120.570 0.090 0.000 2.499 238 I HA 0.562 4.733 4.170 0.000 0.000 0.288 238 I C -1.399 174.663 176.117 -0.092 0.000 1.048 238 I CA -0.891 60.352 61.300 -0.095 0.000 1.062 238 I CB 2.132 40.072 38.000 -0.100 0.000 1.238 238 I HN 0.169 nan 8.210 nan 0.000 0.426 239 V N 5.372 125.172 119.914 -0.191 0.000 2.483 239 V HA 0.469 4.589 4.120 0.000 0.000 0.297 239 V C -0.786 175.161 176.094 -0.245 0.000 1.027 239 V CA -0.643 61.591 62.300 -0.109 0.000 0.855 239 V CB 1.715 33.582 31.823 0.073 0.000 0.995 239 V HN 0.575 nan 8.190 nan 0.000 0.424 240 H N 2.719 121.824 119.070 0.058 0.000 2.529 240 H HA 0.781 5.337 4.556 0.000 0.000 0.348 240 H C 0.188 175.531 175.328 0.024 0.000 1.079 240 H CA -0.215 55.866 56.048 0.055 0.000 1.198 240 H CB 2.427 32.219 29.762 0.051 0.000 1.521 240 H HN 0.866 nan 8.280 nan 0.000 0.514 241 G N 0.021 108.918 108.800 0.162 0.000 2.642 241 G HA2 0.250 4.211 3.960 0.000 0.000 0.293 241 G HA3 0.250 4.211 3.960 0.000 0.000 0.293 241 G C 0.926 175.882 174.900 0.094 0.000 1.341 241 G CA -0.270 44.875 45.100 0.076 0.000 0.916 241 G HN 0.513 nan 8.290 nan 0.000 0.474 242 T N -1.523 113.065 114.554 0.058 0.000 2.869 242 T HA -0.158 4.193 4.350 0.000 0.000 0.270 242 T C 1.331 176.078 174.700 0.079 0.000 1.082 242 T CA 1.719 63.856 62.100 0.062 0.000 1.123 242 T CB -0.086 68.804 68.868 0.036 0.000 0.856 242 T HN 0.296 nan 8.240 nan 0.000 0.499 243 N N 1.198 119.945 118.700 0.078 0.000 2.254 243 N HA 0.408 5.148 4.740 0.000 0.000 0.190 243 N C 0.865 176.486 175.510 0.185 0.000 1.107 243 N CA 0.705 53.808 53.050 0.088 0.000 0.869 243 N CB 1.247 39.777 38.487 0.073 0.000 0.983 243 N HN 0.746 nan 8.380 nan 0.000 0.487 244 G N -0.781 108.163 108.800 0.240 0.000 2.350 244 G HA2 0.280 4.241 3.960 0.000 0.000 0.276 244 G HA3 0.280 4.241 3.960 0.000 0.000 0.276 244 G C -1.674 173.417 174.900 0.318 0.000 1.313 244 G CA -0.246 45.081 45.100 0.378 0.000 0.903 244 G HN 0.163 nan 8.290 nan 0.000 0.490 245 S N -1.384 114.531 115.700 0.358 0.000 2.661 245 S HA 0.830 5.300 4.470 0.000 0.000 0.285 245 S C -1.659 173.116 174.600 0.292 0.000 1.138 245 S CA -0.755 57.607 58.200 0.269 0.000 0.855 245 S CB 2.523 65.914 63.200 0.318 0.000 1.136 245 S HN 1.724 nan 8.310 nan 0.000 0.484 246 F N 1.138 121.083 119.950 -0.009 0.000 2.579 246 F HA 0.714 5.241 4.527 0.000 0.000 0.325 246 F C -2.050 173.740 175.800 -0.017 0.000 1.162 246 F CA -1.303 56.705 58.000 0.012 0.000 0.946 246 F CB 0.743 39.712 39.000 -0.052 0.000 1.211 246 F HN 0.461 nan 8.300 nan 0.000 0.447 247 I N 6.311 126.617 120.570 -0.440 0.000 2.404 247 I HA 0.457 4.627 4.170 0.000 0.000 0.293 247 I C -0.608 175.161 176.117 -0.581 0.000 0.992 247 I CA -0.925 60.133 61.300 -0.403 0.000 1.149 247 I CB 1.625 39.549 38.000 -0.125 0.000 1.315 247 I HN 0.349 nan 8.210 nan 0.000 0.446 248 K N 6.147 126.257 120.400 -0.483 0.000 2.502 248 K HA 0.397 4.717 4.320 0.000 0.000 0.254 248 K C -1.535 174.945 176.600 -0.199 0.000 0.947 248 K CA -0.592 55.519 56.287 -0.293 0.000 0.834 248 K CB 1.204 33.586 32.500 -0.197 0.000 1.112 248 K HN 0.362 nan 8.250 nan 0.000 0.427 249 Y N 0.416 120.698 120.300 -0.031 0.000 2.488 249 Y HA 0.503 5.053 4.550 0.001 0.000 0.325 249 Y C 1.053 176.841 175.900 -0.187 0.000 1.204 249 Y CA 0.527 58.587 58.100 -0.066 0.000 1.229 249 Y CB 1.648 40.113 38.460 0.009 0.000 1.274 249 Y HN 0.858 nan 8.280 nan 0.000 0.493 250 G N 1.569 110.224 108.800 -0.241 0.000 2.728 250 G HA2 -0.121 3.839 3.960 0.000 0.000 0.686 250 G HA3 -0.121 3.839 3.960 0.000 0.000 0.686 250 G C -0.842 173.916 174.900 -0.236 0.000 1.337 250 G CA -0.357 44.401 45.100 -0.571 0.000 0.861 250 G HN 0.833 nan 8.290 nan 0.000 0.597 251 E N 0.885 120.974 120.200 -0.184 0.000 2.222 251 E HA 0.564 4.914 4.350 0.000 0.000 0.267 251 E C -0.121 176.478 176.600 -0.003 0.000 0.963 251 E CA -0.821 55.544 56.400 -0.058 0.000 0.837 251 E CB 1.624 31.289 29.700 -0.059 0.000 1.183 251 E HN 0.524 nan 8.360 nan 0.000 0.403 252 D N 1.243 121.674 120.400 0.052 0.000 2.533 252 D HA -0.105 4.535 4.640 0.000 0.000 0.236 252 D C 0.173 176.485 176.300 0.021 0.000 1.137 252 D CA 0.304 54.334 54.000 0.049 0.000 0.867 252 D CB 1.018 41.864 40.800 0.076 0.000 1.170 252 D HN 0.415 nan 8.370 nan 0.000 0.474 253 Q N 2.595 122.383 119.800 -0.020 0.000 2.360 253 Q HA -0.018 4.322 4.340 0.000 0.000 0.202 253 Q C 1.569 177.510 176.000 -0.098 0.000 0.915 253 Q CA 0.217 56.001 55.803 -0.031 0.000 0.943 253 Q CB 0.334 29.060 28.738 -0.021 0.000 1.064 253 Q HN 0.643 nan 8.270 nan 0.000 0.511 254 Q N 0.717 120.410 119.800 -0.178 0.000 2.045 254 Q HA -0.245 4.095 4.340 0.000 0.000 0.206 254 Q C 1.853 177.932 176.000 0.132 0.000 0.991 254 Q CA 1.810 57.475 55.803 -0.229 0.000 0.851 254 Q CB -0.037 28.529 28.738 -0.287 0.000 0.911 254 Q HN 0.419 nan 8.270 nan 0.000 0.418 255 E N 0.476 120.832 120.200 0.260 0.000 2.058 255 E HA -0.220 4.130 4.350 0.000 0.000 0.194 255 E C 1.776 178.516 176.600 0.234 0.000 0.997 255 E CA 1.225 57.841 56.400 0.360 0.000 0.801 255 E CB 0.097 30.018 29.700 0.367 0.000 0.746 255 E HN 0.279 nan 8.360 nan 0.000 0.450 256 N N 0.994 119.789 118.700 0.158 0.000 2.058 256 N HA -0.161 4.579 4.740 0.000 0.000 0.191 256 N C 1.428 177.011 175.510 0.121 0.000 1.037 256 N CA 1.518 54.645 53.050 0.128 0.000 0.848 256 N CB -0.513 38.032 38.487 0.098 0.000 1.021 256 N HN 0.255 nan 8.380 nan 0.000 0.422 257 D N 1.076 121.536 120.400 0.100 0.000 2.137 257 D HA -0.155 4.485 4.640 0.000 0.000 0.189 257 D C 2.138 178.552 176.300 0.191 0.000 0.998 257 D CA 0.701 54.782 54.000 0.134 0.000 0.839 257 D CB -0.526 40.346 40.800 0.120 0.000 0.962 257 D HN 0.040 nan 8.370 nan 0.000 0.446 258 L N 1.221 122.599 121.223 0.259 0.000 2.034 258 L HA -0.222 4.118 4.340 0.000 0.000 0.217 258 L C 2.276 179.220 176.870 0.124 0.000 1.077 258 L CA 1.685 56.657 54.840 0.220 0.000 0.769 258 L CB -0.817 41.402 42.059 0.266 0.000 0.890 258 L HN 0.059 nan 8.230 nan 0.000 0.435 259 K N -1.398 119.079 120.400 0.128 0.000 2.103 259 K HA -0.116 4.204 4.320 0.000 0.000 0.207 259 K C 1.888 178.535 176.600 0.077 0.000 1.048 259 K CA 1.311 57.655 56.287 0.094 0.000 0.930 259 K CB -0.213 32.355 32.500 0.113 0.000 0.716 259 K HN 0.368 nan 8.250 nan 0.000 0.444 260 A N -0.205 122.668 122.820 0.088 0.000 2.167 260 A HA 0.120 4.440 4.320 0.000 0.000 0.214 260 A C 1.470 179.090 177.584 0.060 0.000 1.151 260 A CA 1.211 53.291 52.037 0.072 0.000 0.735 260 A CB -0.127 18.919 19.000 0.077 0.000 0.802 260 A HN 0.453 nan 8.150 nan 0.000 0.467 261 G N -1.195 107.642 108.800 0.063 0.000 2.201 261 G HA2 -0.169 3.791 3.960 0.000 0.000 0.212 261 G HA3 -0.169 3.791 3.960 0.000 0.000 0.212 261 G C 0.126 175.051 174.900 0.042 0.000 0.994 261 G CA -0.060 45.064 45.100 0.039 0.000 0.644 261 G HN 0.455 nan 8.290 nan 0.000 0.508 262 I N 2.949 123.572 120.570 0.087 0.000 2.452 262 I HA 0.328 4.498 4.170 0.000 0.000 0.287 262 I C 0.803 176.970 176.117 0.082 0.000 1.079 262 I CA -0.151 61.212 61.300 0.106 0.000 1.387 262 I CB 0.691 38.801 38.000 0.183 0.000 1.404 262 I HN -0.003 nan 8.210 nan 0.000 0.522 263 M N 8.035 127.583 119.600 -0.087 0.000 2.359 263 M HA 0.307 4.787 4.480 0.000 0.000 0.322 263 M C -1.477 174.356 176.300 -0.780 0.000 1.166 263 M CA -2.590 52.515 55.300 -0.324 0.000 1.067 263 M CB 0.343 32.795 32.600 -0.247 0.000 1.523 263 M HN 0.145 nan 8.290 nan 0.000 0.467 264 P HA -0.205 nan 4.420 nan 0.000 0.221 264 P C 0.608 177.426 177.300 -0.805 0.000 1.141 264 P CA 1.385 63.441 63.100 -1.740 0.000 0.794 264 P CB 0.025 30.899 31.700 -1.377 0.000 0.764 265 E N -1.241 118.672 120.200 -0.479 0.000 2.452 265 E HA 0.043 4.394 4.350 0.000 0.000 0.197 265 E C 0.816 177.336 176.600 -0.133 0.000 1.022 265 E CA -0.130 56.134 56.400 -0.227 0.000 0.890 265 E CB -0.295 29.305 29.700 -0.166 0.000 0.918 265 E HN 0.171 nan 8.360 nan 0.000 0.496 266 S N 1.092 116.708 115.700 -0.139 0.000 2.641 266 S HA 0.345 4.815 4.470 0.000 0.000 0.251 266 S C 0.532 175.162 174.600 0.051 0.000 1.332 266 S CA -0.429 57.758 58.200 -0.021 0.000 0.968 266 S CB 0.653 63.864 63.200 0.018 0.000 0.987 266 S HN 0.341 nan 8.310 nan 0.000 0.587 267 A N -0.593 122.269 122.820 0.070 0.000 2.289 267 A HA 0.641 4.962 4.320 0.000 0.000 0.298 267 A C 1.255 178.906 177.584 0.112 0.000 1.208 267 A CA -0.183 51.902 52.037 0.080 0.000 0.845 267 A CB -0.684 18.347 19.000 0.053 0.000 1.125 267 A HN 2.321 nan 8.150 nan 0.000 0.517 268 G N 1.151 110.022 108.800 0.119 0.000 2.179 268 G HA2 -0.248 3.713 3.960 0.000 0.000 0.260 268 G HA3 -0.248 3.713 3.960 0.000 0.000 0.260 268 G C 0.130 175.113 174.900 0.138 0.000 0.977 268 G CA 0.321 45.489 45.100 0.112 0.000 0.641 268 G HN 1.227 nan 8.290 nan 0.000 0.533 269 F N 1.500 121.470 119.950 0.033 0.000 2.578 269 F HA 0.403 4.931 4.527 0.000 0.000 0.376 269 F C 1.611 177.438 175.800 0.046 0.000 1.085 269 F CA 1.665 59.684 58.000 0.032 0.000 1.260 269 F CB 0.692 39.696 39.000 0.005 0.000 1.095 269 F HN 1.055 nan 8.300 nan 0.000 0.573 270 G N 3.490 112.070 108.800 -0.366 0.000 2.179 270 G HA2 -0.301 3.660 3.960 0.000 0.000 0.260 270 G HA3 -0.301 3.660 3.960 0.000 0.000 0.260 270 G C 0.056 174.942 174.900 -0.025 0.000 0.977 270 G CA 0.195 45.194 45.100 -0.167 0.000 0.641 270 G HN 0.648 nan 8.290 nan 0.000 0.533 271 E N 0.905 121.113 120.200 0.014 0.000 2.227 271 E HA 0.438 4.788 4.350 0.000 0.000 0.282 271 E C -0.473 176.188 176.600 0.101 0.000 1.015 271 E CA -0.678 55.767 56.400 0.076 0.000 0.823 271 E CB 1.028 30.785 29.700 0.095 0.000 1.081 271 E HN 0.227 nan 8.360 nan 0.000 0.396 272 D N 1.208 121.711 120.400 0.173 0.000 2.339 272 D HA 0.073 4.713 4.640 0.000 0.000 0.245 272 D C -0.669 175.795 176.300 0.274 0.000 1.115 272 D CA -0.183 53.966 54.000 0.248 0.000 0.917 272 D CB 0.964 41.956 40.800 0.320 0.000 1.192 272 D HN 0.148 nan 8.370 nan 0.000 0.428 273 S N 3.432 119.265 115.700 0.222 0.000 2.531 273 S HA 0.119 4.590 4.470 0.000 0.000 0.279 273 S C -1.419 173.102 174.600 -0.132 0.000 1.305 273 S CA -0.935 57.284 58.200 0.032 0.000 1.058 273 S CB 1.281 64.443 63.200 -0.063 0.000 0.899 273 S HN 0.484 nan 8.310 nan 0.000 0.493 274 P HA -0.174 nan 4.420 nan 0.000 0.222 274 P C 1.348 178.250 177.300 -0.663 0.000 1.147 274 P CA 1.048 63.469 63.100 -1.131 0.000 0.790 274 P CB -0.116 31.098 31.700 -0.810 0.000 0.780 275 M N -3.580 115.752 119.600 -0.447 0.000 2.549 275 M HA -0.060 4.420 4.480 0.000 0.000 0.260 275 M C 0.695 176.830 176.300 -0.275 0.000 1.076 275 M CA 1.624 56.687 55.300 -0.395 0.000 1.090 275 M CB -0.655 31.651 32.600 -0.489 0.000 1.418 275 M HN -0.212 nan 8.290 nan 0.000 0.486 276 Y N -0.849 119.441 120.300 -0.018 0.000 2.467 276 Y HA 0.309 4.860 4.550 0.001 0.000 0.250 276 Y C -0.027 176.022 175.900 0.249 0.000 1.155 276 Y CA -1.528 56.639 58.100 0.112 0.000 1.249 276 Y CB -0.470 38.066 38.460 0.127 0.000 1.146 276 Y HN 0.064 nan 8.280 nan 0.000 0.524 277 Y N 1.207 121.628 120.300 0.201 0.000 2.712 277 Y HA 0.229 4.779 4.550 0.000 0.000 0.333 277 Y C 1.403 177.419 175.900 0.193 0.000 1.225 277 Y CA -0.297 57.917 58.100 0.189 0.000 1.499 277 Y CB -0.001 38.548 38.460 0.149 0.000 1.288 277 Y HN 0.133 nan 8.280 nan 0.000 0.575 278 G N 3.521 112.532 108.800 0.351 0.000 2.554 278 G HA2 0.333 4.293 3.960 0.000 0.000 0.238 278 G HA3 0.333 4.293 3.960 0.000 0.000 0.238 278 G C -0.362 174.688 174.900 0.249 0.000 1.259 278 G CA -0.585 44.565 45.100 0.082 0.000 0.843 278 G HN 0.599 nan 8.290 nan 0.000 0.582 279 I N 0.914 121.530 120.570 0.078 0.000 2.404 279 I HA 0.492 4.663 4.170 0.000 0.000 0.293 279 I C 0.356 176.688 176.117 0.358 0.000 0.992 279 I CA -0.744 60.702 61.300 0.244 0.000 1.149 279 I CB 2.017 40.122 38.000 0.176 0.000 1.315 279 I HN 0.541 nan 8.210 nan 0.000 0.446 280 A N 6.784 129.908 122.820 0.506 0.000 2.303 280 A HA 0.578 4.898 4.320 0.000 0.000 0.320 280 A C -0.605 177.291 177.584 0.520 0.000 1.192 280 A CA -0.615 51.784 52.037 0.603 0.000 0.821 280 A CB 1.015 20.426 19.000 0.684 0.000 1.188 280 A HN 0.695 nan 8.150 nan 0.000 0.492 281 K N 2.643 123.346 120.400 0.505 0.000 2.483 281 K HA 0.571 4.891 4.320 0.000 0.000 0.256 281 K C -1.829 175.166 176.600 0.657 0.000 0.961 281 K CA -0.419 56.158 56.287 0.484 0.000 0.873 281 K CB 1.007 33.711 32.500 0.339 0.000 1.107 281 K HN 0.795 nan 8.250 nan 0.000 0.432 282 Y N 0.887 121.453 120.300 0.443 0.000 2.655 282 Y HA 0.503 5.053 4.550 0.001 0.000 0.336 282 Y C -1.449 174.400 175.900 -0.085 0.000 1.154 282 Y CA -1.463 56.798 58.100 0.268 0.000 1.055 282 Y CB 0.776 39.384 38.460 0.246 0.000 1.295 282 Y HN 0.462 nan 8.280 nan 0.000 0.465 283 R N 1.953 122.140 120.500 -0.523 0.000 2.460 283 R HA 0.547 4.888 4.340 0.000 0.000 0.303 283 R C -1.021 175.106 176.300 -0.290 0.000 0.968 283 R CA -0.720 54.848 56.100 -0.886 0.000 0.889 283 R CB 1.351 30.795 30.300 -1.427 0.000 1.123 283 R HN 0.906 nan 8.270 nan 0.000 0.455 284 N N 2.773 121.320 118.700 -0.255 0.000 2.364 284 N HA 0.104 4.845 4.740 0.000 0.000 0.264 284 N C 0.800 176.264 175.510 -0.077 0.000 1.263 284 N CA -0.115 52.907 53.050 -0.048 0.000 0.959 284 N CB 0.366 38.822 38.487 -0.051 0.000 1.204 284 N HN 0.667 nan 8.380 nan 0.000 0.550 285 A N -0.455 122.349 122.820 -0.026 0.000 2.070 285 A HA -0.152 4.168 4.320 0.000 0.000 0.220 285 A C 1.341 178.897 177.584 -0.047 0.000 1.159 285 A CA 0.984 53.002 52.037 -0.032 0.000 0.656 285 A CB -0.754 18.240 19.000 -0.010 0.000 0.800 285 A HN 0.729 nan 8.150 nan 0.000 0.453 286 N N -0.979 117.687 118.700 -0.057 0.000 2.398 286 N HA 0.102 4.842 4.740 0.000 0.000 0.188 286 N C 1.199 176.664 175.510 -0.074 0.000 1.122 286 N CA 1.011 54.029 53.050 -0.053 0.000 0.866 286 N CB 0.439 38.900 38.487 -0.043 0.000 0.970 286 N HN 0.643 nan 8.380 nan 0.000 0.462 287 G N 1.020 109.743 108.800 -0.129 0.000 2.176 287 G HA2 -0.206 3.754 3.960 0.000 0.000 0.232 287 G HA3 -0.206 3.754 3.960 0.000 0.000 0.232 287 G C -0.419 174.325 174.900 -0.259 0.000 0.986 287 G CA -0.211 44.781 45.100 -0.180 0.000 0.643 287 G HN 0.273 nan 8.290 nan 0.000 0.522 288 D N -0.077 120.197 120.400 -0.209 0.000 2.382 288 D HA 0.373 5.014 4.640 0.000 0.000 0.245 288 D C 0.251 176.348 176.300 -0.337 0.000 1.120 288 D CA 0.241 54.137 54.000 -0.172 0.000 0.890 288 D CB 0.584 41.321 40.800 -0.104 0.000 1.201 288 D HN 0.327 nan 8.370 nan 0.000 0.433 289 W N 0.929 122.177 121.300 -0.087 0.000 2.449 289 W HA 0.500 5.161 4.660 0.000 0.000 0.331 289 W C 0.095 176.502 176.519 -0.186 0.000 1.119 289 W CA -0.537 56.734 57.345 -0.122 0.000 1.240 289 W CB 0.866 30.292 29.460 -0.056 0.000 1.251 289 W HN 0.082 nan 8.180 nan 0.000 0.576 290 I N 2.160 122.689 120.570 -0.069 0.000 2.534 290 I HA 0.185 4.355 4.170 0.000 0.000 0.288 290 I C -0.717 175.398 176.117 -0.002 0.000 1.077 290 I CA -0.841 60.355 61.300 -0.173 0.000 1.051 290 I CB 2.071 39.736 38.000 -0.558 0.000 1.234 290 I HN 0.320 nan 8.210 nan 0.000 0.425 291 E N 7.502 127.750 120.200 0.080 0.000 2.185 291 E HA 0.522 4.872 4.350 0.000 0.000 0.261 291 E C -1.386 175.299 176.600 0.142 0.000 0.879 291 E CA -0.720 55.770 56.400 0.150 0.000 0.756 291 E CB 1.316 31.091 29.700 0.124 0.000 1.152 291 E HN 0.590 nan 8.360 nan 0.000 0.416 292 K N 2.567 123.088 120.400 0.202 0.000 2.536 292 K HA 0.397 4.717 4.320 0.000 0.000 0.269 292 K C -0.728 176.011 176.600 0.233 0.000 0.965 292 K CA -1.019 55.376 56.287 0.181 0.000 0.860 292 K CB 1.746 34.337 32.500 0.152 0.000 1.423 292 K HN 0.276 nan 8.250 nan 0.000 0.438 293 Q N 0.883 120.812 119.800 0.215 0.000 2.260 293 Q HA 0.425 4.765 4.340 0.000 0.000 0.238 293 Q C -0.615 175.541 176.000 0.260 0.000 0.948 293 Q CA -0.540 55.431 55.803 0.281 0.000 0.895 293 Q CB 1.360 30.285 28.738 0.312 0.000 1.218 293 Q HN 0.456 nan 8.270 nan 0.000 0.470 294 I N 2.238 122.980 120.570 0.287 0.000 2.437 294 I HA 0.147 4.317 4.170 0.000 0.000 0.279 294 I C -0.247 175.822 176.117 -0.081 0.000 1.028 294 I CA -0.825 60.553 61.300 0.129 0.000 1.142 294 I CB 1.178 39.270 38.000 0.154 0.000 1.266 294 I HN 0.307 nan 8.210 nan 0.000 0.461 295 K N 4.633 124.845 120.400 -0.313 0.000 2.477 295 K HA -0.005 4.316 4.320 0.000 0.000 0.275 295 K C -0.196 176.060 176.600 -0.573 0.000 1.054 295 K CA 0.486 56.241 56.287 -0.887 0.000 1.135 295 K CB 0.258 32.494 32.500 -0.441 0.000 0.854 295 K HN 0.508 nan 8.250 nan 0.000 0.484 296 T N 7.734 121.895 114.554 -0.656 0.000 2.853 296 T HA 0.129 4.479 4.350 0.000 0.000 0.298 296 T C -2.033 172.593 174.700 -0.124 0.000 0.978 296 T CA -0.959 61.027 62.100 -0.189 0.000 1.152 296 T CB 0.563 69.435 68.868 0.006 0.000 0.914 296 T HN 0.399 nan 8.240 nan 0.000 0.539 297 P HA 0.108 nan 4.420 nan 0.000 0.270 297 P C -0.311 176.995 177.300 0.011 0.000 1.227 297 P CA -0.713 62.365 63.100 -0.036 0.000 0.788 297 P CB 0.404 32.083 31.700 -0.034 0.000 0.926 298 L N 1.268 122.511 121.223 0.033 0.000 2.360 298 L HA 0.451 4.792 4.340 0.000 0.000 0.276 298 L C 0.488 177.406 176.870 0.080 0.000 1.121 298 L CA 0.281 55.156 54.840 0.058 0.000 0.845 298 L CB -0.233 41.867 42.059 0.069 0.000 1.143 298 L HN 0.381 nan 8.230 nan 0.000 0.452 299 G N 3.050 111.886 108.800 0.059 0.000 2.370 299 G HA2 0.418 4.378 3.960 0.000 0.000 0.272 299 G HA3 0.418 4.378 3.960 0.000 0.000 0.272 299 G C -1.095 173.841 174.900 0.059 0.000 1.208 299 G CA -0.172 44.955 45.100 0.046 0.000 0.856 299 G HN 0.699 nan 8.290 nan 0.000 0.500 300 D N 1.520 121.973 120.400 0.088 0.000 2.318 300 D HA 0.106 4.746 4.640 0.000 0.000 0.233 300 D C 0.213 176.551 176.300 0.064 0.000 1.348 300 D CA -0.683 53.412 54.000 0.159 0.000 0.983 300 D CB 0.390 41.291 40.800 0.167 0.000 1.416 300 D HN 0.228 nan 8.370 nan 0.000 0.558 301 Y N 1.695 121.945 120.300 -0.084 0.000 2.465 301 Y HA 0.055 4.605 4.550 0.001 0.000 0.289 301 Y C 2.375 178.082 175.900 -0.321 0.000 1.150 301 Y CA 1.270 59.184 58.100 -0.309 0.000 1.293 301 Y CB -0.521 37.616 38.460 -0.538 0.000 0.977 301 Y HN 0.528 nan 8.280 nan 0.000 0.556 302 G N -0.113 108.610 108.800 -0.129 0.000 2.448 302 G HA2 -0.253 3.707 3.960 0.000 0.000 0.219 302 G HA3 -0.253 3.707 3.960 0.000 0.000 0.219 302 G C 1.827 176.789 174.900 0.103 0.000 1.127 302 G CA 0.450 45.669 45.100 0.199 0.000 0.766 302 G HN 0.321 nan 8.290 nan 0.000 0.552 303 R N -0.921 119.469 120.500 -0.183 0.000 2.211 303 R HA -0.095 4.246 4.340 0.000 0.000 0.240 303 R C 2.098 178.114 176.300 -0.474 0.000 1.144 303 R CA 0.965 56.782 56.100 -0.472 0.000 0.992 303 R CB -0.420 29.282 30.300 -0.996 0.000 0.869 303 R HN 0.471 nan 8.270 nan 0.000 0.462 304 F N 0.040 119.760 119.950 -0.383 0.000 2.134 304 F HA -0.242 4.285 4.527 0.000 0.000 0.299 304 F C 1.562 177.298 175.800 -0.107 0.000 1.097 304 F CA 1.464 59.409 58.000 -0.092 0.000 1.264 304 F CB -0.191 38.799 39.000 -0.016 0.000 1.001 304 F HN -0.068 nan 8.300 nan 0.000 0.479 305 Y N 0.751 121.196 120.300 0.242 0.000 2.242 305 Y HA -0.194 4.356 4.550 0.001 0.000 0.291 305 Y C 2.346 178.295 175.900 0.081 0.000 1.137 305 Y CA 1.482 59.698 58.100 0.194 0.000 1.181 305 Y CB -0.817 37.800 38.460 0.262 0.000 0.989 305 Y HN 0.076 nan 8.280 nan 0.000 0.527 306 D N -0.254 120.229 120.400 0.137 0.000 2.123 306 D HA -0.191 4.450 4.640 0.000 0.000 0.196 306 D C 2.270 178.617 176.300 0.078 0.000 0.992 306 D CA 1.493 55.549 54.000 0.094 0.000 0.833 306 D CB -0.548 40.263 40.800 0.018 0.000 0.954 306 D HN 0.347 nan 8.370 nan 0.000 0.455 307 A N 1.115 123.900 122.820 -0.059 0.000 1.898 307 A HA 0.018 4.338 4.320 0.000 0.000 0.216 307 A C 2.335 179.840 177.584 -0.131 0.000 1.181 307 A CA 2.068 54.045 52.037 -0.101 0.000 0.620 307 A CB -0.681 18.223 19.000 -0.161 0.000 0.819 307 A HN 0.232 nan 8.150 nan 0.000 0.442 308 A N -1.110 121.582 122.820 -0.213 0.000 1.865 308 A HA -0.137 4.183 4.320 0.000 0.000 0.217 308 A C 2.136 179.736 177.584 0.027 0.000 1.191 308 A CA 1.775 53.726 52.037 -0.143 0.000 0.623 308 A CB -0.991 17.942 19.000 -0.112 0.000 0.826 308 A HN 0.730 nan 8.150 nan 0.000 0.444 309 Y N 0.981 121.284 120.300 0.006 0.000 2.030 309 Y HA -0.311 4.239 4.550 0.001 0.000 0.274 309 Y C 2.168 178.072 175.900 0.007 0.000 1.153 309 Y CA 2.432 60.554 58.100 0.037 0.000 1.115 309 Y CB -0.665 37.833 38.460 0.064 0.000 0.969 309 Y HN 0.437 nan 8.280 nan 0.000 0.488 310 D N -0.999 119.434 120.400 0.055 0.000 2.149 310 D HA -0.200 4.440 4.640 0.000 0.000 0.194 310 D C 1.995 178.219 176.300 -0.127 0.000 1.001 310 D CA 2.204 56.171 54.000 -0.054 0.000 0.849 310 D CB -0.363 40.460 40.800 0.038 0.000 0.939 310 D HN 0.482 nan 8.370 nan 0.000 0.449 311 T N -0.478 114.018 114.554 -0.097 0.000 2.809 311 T HA 0.028 4.378 4.350 0.000 0.000 0.260 311 T C 2.091 176.728 174.700 -0.104 0.000 1.039 311 T CA 0.836 62.882 62.100 -0.090 0.000 1.141 311 T CB -0.109 68.712 68.868 -0.078 0.000 0.869 311 T HN 0.182 nan 8.240 nan 0.000 0.437 312 I N 0.419 120.922 120.570 -0.112 0.000 2.439 312 I HA -0.036 4.134 4.170 0.000 0.000 0.251 312 I C 2.304 178.330 176.117 -0.152 0.000 1.139 312 I CA 0.737 61.978 61.300 -0.098 0.000 1.438 312 I CB -0.061 37.910 38.000 -0.048 0.000 1.085 312 I HN 0.099 nan 8.210 nan 0.000 0.427 313 V N 0.411 120.150 119.914 -0.291 0.000 3.263 313 V HA 0.067 4.188 4.120 0.000 0.000 0.248 313 V C 1.102 177.052 176.094 -0.239 0.000 1.145 313 V CA 1.241 63.349 62.300 -0.320 0.000 1.107 313 V CB -0.113 31.342 31.823 -0.613 0.000 0.797 313 V HN 0.405 nan 8.190 nan 0.000 0.467 314 N N -0.169 118.394 118.700 -0.227 0.000 2.187 314 N HA 0.290 5.030 4.740 0.000 0.000 0.212 314 N C 1.164 176.622 175.510 -0.086 0.000 1.152 314 N CA 0.538 53.508 53.050 -0.133 0.000 0.872 314 N CB 1.007 39.426 38.487 -0.114 0.000 1.025 314 N HN 0.472 nan 8.380 nan 0.000 0.514 315 G N 1.060 109.807 108.800 -0.088 0.000 2.186 315 G HA2 -0.366 3.595 3.960 0.000 0.000 0.266 315 G HA3 -0.366 3.595 3.960 0.000 0.000 0.266 315 G C 0.384 175.255 174.900 -0.049 0.000 0.982 315 G CA 0.384 45.448 45.100 -0.059 0.000 0.670 315 G HN 0.547 nan 8.290 nan 0.000 0.533 316 A N 1.067 123.854 122.820 -0.055 0.000 2.520 316 A HA 0.546 4.866 4.320 0.000 0.000 0.235 316 A C -0.675 176.885 177.584 -0.039 0.000 1.065 316 A CA -0.053 51.959 52.037 -0.040 0.000 0.764 316 A CB 0.154 19.132 19.000 -0.036 0.000 1.002 316 A HN 0.420 nan 8.150 nan 0.000 0.502 317 P HA 0.021 nan 4.420 nan 0.000 0.264 317 P C -0.319 176.957 177.300 -0.040 0.000 1.193 317 P CA 0.037 63.119 63.100 -0.031 0.000 0.763 317 P CB 0.445 32.130 31.700 -0.024 0.000 0.810 318 K N 2.311 122.685 120.400 -0.044 0.000 2.440 318 K HA -0.046 4.274 4.320 0.000 0.000 0.270 318 K C 1.216 177.779 176.600 -0.061 0.000 0.980 318 K CA -0.479 55.772 56.287 -0.059 0.000 0.953 318 K CB 0.222 32.691 32.500 -0.051 0.000 0.925 318 K HN 0.263 nan 8.250 nan 0.000 0.497 319 L N 3.990 125.162 121.223 -0.085 0.000 2.007 319 L HA 0.001 4.341 4.340 0.000 0.000 0.205 319 L C 0.077 176.916 176.870 -0.052 0.000 1.073 319 L CA 1.337 56.136 54.840 -0.067 0.000 0.744 319 L CB 0.157 42.152 42.059 -0.106 0.000 0.898 319 L HN 0.404 nan 8.230 nan 0.000 0.435 320 V N 2.883 122.768 119.914 -0.048 0.000 2.353 320 V HA 0.200 4.320 4.120 0.000 0.000 0.264 320 V C 0.085 176.132 176.094 -0.079 0.000 1.049 320 V CA -0.986 61.277 62.300 -0.062 0.000 0.896 320 V CB 0.272 32.058 31.823 -0.061 0.000 1.025 320 V HN 0.142 nan 8.190 nan 0.000 0.475 321 K N 3.068 123.426 120.400 -0.069 0.000 2.355 321 K HA 0.133 4.453 4.320 0.000 0.000 0.270 321 K C 0.905 177.463 176.600 -0.070 0.000 1.003 321 K CA -0.214 56.038 56.287 -0.058 0.000 0.957 321 K CB 0.843 33.318 32.500 -0.042 0.000 0.939 321 K HN 0.518 nan 8.250 nan 0.000 0.482 322 D N 2.203 122.571 120.400 -0.054 0.000 2.133 322 D HA -0.189 4.451 4.640 0.000 0.000 0.195 322 D C 1.320 177.597 176.300 -0.038 0.000 0.997 322 D CA 1.498 55.470 54.000 -0.047 0.000 0.840 322 D CB 0.312 41.106 40.800 -0.010 0.000 0.947 322 D HN 0.537 nan 8.370 nan 0.000 0.452 323 E N 0.745 120.929 120.200 -0.028 0.000 2.110 323 E HA -0.161 4.189 4.350 0.000 0.000 0.193 323 E C 1.984 178.567 176.600 -0.029 0.000 0.988 323 E CA 0.687 57.074 56.400 -0.022 0.000 0.804 323 E CB -0.155 29.535 29.700 -0.018 0.000 0.745 323 E HN 0.509 nan 8.360 nan 0.000 0.458 324 E N 1.097 121.271 120.200 -0.043 0.000 2.072 324 E HA -0.116 4.234 4.350 0.000 0.000 0.191 324 E C 2.156 178.711 176.600 -0.075 0.000 0.985 324 E CA 0.846 57.215 56.400 -0.051 0.000 0.801 324 E CB -0.119 29.543 29.700 -0.063 0.000 0.750 324 E HN 0.198 nan 8.360 nan 0.000 0.452 325 A N 1.510 124.267 122.820 -0.105 0.000 1.877 325 A HA -0.178 4.142 4.320 0.000 0.000 0.216 325 A C 2.611 180.163 177.584 -0.053 0.000 1.186 325 A CA 1.903 53.855 52.037 -0.142 0.000 0.620 325 A CB -1.011 17.821 19.000 -0.281 0.000 0.822 325 A HN 0.229 nan 8.150 nan 0.000 0.443 326 V N -2.897 117.007 119.914 -0.017 0.000 2.427 326 V HA -0.154 3.966 4.120 0.000 0.000 0.248 326 V C 2.180 178.276 176.094 0.003 0.000 1.051 326 V CA 2.598 64.910 62.300 0.021 0.000 1.048 326 V CB -1.838 30.003 31.823 0.029 0.000 0.666 326 V HN 0.400 nan 8.190 nan 0.000 0.456 327 T N 1.072 115.619 114.554 -0.011 0.000 2.833 327 T HA -0.118 4.232 4.350 0.000 0.000 0.269 327 T C 1.888 176.569 174.700 -0.031 0.000 1.054 327 T CA 1.817 63.913 62.100 -0.006 0.000 1.135 327 T CB -0.513 68.354 68.868 -0.002 0.000 0.869 327 T HN 0.565 nan 8.240 nan 0.000 0.466 328 N N 1.325 119.986 118.700 -0.064 0.000 2.084 328 N HA -0.038 4.702 4.740 0.000 0.000 0.190 328 N C 1.842 177.256 175.510 -0.161 0.000 1.030 328 N CA 0.984 53.960 53.050 -0.125 0.000 0.849 328 N CB -0.303 38.096 38.487 -0.145 0.000 1.012 328 N HN 0.287 nan 8.380 nan 0.000 0.423 329 I N 1.582 122.097 120.570 -0.092 0.000 2.226 329 I HA -0.165 4.005 4.170 0.000 0.000 0.245 329 I C 2.347 178.420 176.117 -0.072 0.000 1.100 329 I CA 0.967 62.223 61.300 -0.074 0.000 1.374 329 I CB -1.255 36.759 38.000 0.022 0.000 1.057 329 I HN 0.276 nan 8.210 nan 0.000 0.413 330 E N 1.436 121.613 120.200 -0.037 0.000 2.031 330 E HA -0.205 4.145 4.350 0.000 0.000 0.193 330 E C 2.418 178.984 176.600 -0.056 0.000 0.994 330 E CA 1.334 57.719 56.400 -0.025 0.000 0.800 330 E CB -0.029 29.690 29.700 0.032 0.000 0.752 330 E HN 0.411 nan 8.360 nan 0.000 0.447 331 I N 0.638 121.199 120.570 -0.015 0.000 2.264 331 I HA -0.266 3.905 4.170 0.000 0.000 0.248 331 I C 2.374 178.536 176.117 0.075 0.000 1.111 331 I CA 0.447 61.797 61.300 0.083 0.000 1.382 331 I CB -0.157 37.899 38.000 0.094 0.000 1.060 331 I HN 0.236 nan 8.210 nan 0.000 0.418 332 L N 0.641 121.745 121.223 -0.198 0.000 2.056 332 L HA -0.198 4.142 4.340 0.000 0.000 0.207 332 L C 2.492 179.321 176.870 -0.068 0.000 1.078 332 L CA 1.789 56.334 54.840 -0.491 0.000 0.749 332 L CB -0.779 40.699 42.059 -0.969 0.000 0.901 332 L HN 0.232 nan 8.230 nan 0.000 0.433 333 E N -0.485 119.713 120.200 -0.004 0.000 2.047 333 E HA -0.227 4.123 4.350 0.000 0.000 0.191 333 E C 1.575 178.185 176.600 0.017 0.000 0.987 333 E CA 1.460 57.932 56.400 0.120 0.000 0.799 333 E CB -0.028 29.694 29.700 0.037 0.000 0.752 333 E HN 0.575 nan 8.360 nan 0.000 0.449 334 N N -0.593 117.982 118.700 -0.208 0.000 2.571 334 N HA -0.021 4.719 4.740 0.000 0.000 0.189 334 N C 1.351 176.444 175.510 -0.695 0.000 1.154 334 N CA 0.440 53.215 53.050 -0.458 0.000 0.907 334 N CB 0.223 38.104 38.487 -1.010 0.000 0.977 334 N HN 0.172 nan 8.380 nan 0.000 0.449 335 G N -0.579 107.768 108.800 -0.756 0.000 2.484 335 G HA2 -0.135 3.825 3.960 0.000 0.000 0.218 335 G HA3 -0.135 3.825 3.960 0.000 0.000 0.218 335 G C 0.711 175.009 174.900 -1.003 0.000 1.130 335 G CA 0.298 44.508 45.100 -1.483 0.000 0.784 335 G HN 0.270 nan 8.290 nan 0.000 0.543 336 F N 0.431 120.221 119.950 -0.267 0.000 2.678 336 F HA 0.435 4.962 4.527 -0.000 0.000 0.305 336 F C 2.396 178.119 175.800 -0.129 0.000 1.090 336 F CA -0.076 57.843 58.000 -0.135 0.000 1.272 336 F CB 0.475 39.450 39.000 -0.041 0.000 1.060 336 F HN 0.152 nan 8.300 nan 0.000 0.576 337 A N 0.456 123.231 122.820 -0.075 0.000 2.019 337 A HA 0.380 4.700 4.320 0.000 0.000 0.219 337 A C 1.274 178.845 177.584 -0.021 0.000 1.164 337 A CA 1.339 53.348 52.037 -0.046 0.000 0.644 337 A CB -0.508 18.436 19.000 -0.094 0.000 0.805 337 A HN 0.206 nan 8.150 nan 0.000 0.449 338 A N -1.360 121.429 122.820 -0.053 0.000 2.587 338 A HA 0.655 4.975 4.320 0.000 0.000 0.293 338 A C -3.072 174.490 177.584 -0.037 0.000 1.087 338 A CA -1.537 50.490 52.037 -0.016 0.000 0.692 338 A CB 0.368 19.376 19.000 0.013 0.000 1.291 338 A HN 0.036 nan 8.150 nan 0.000 0.407 339 P HA 0.200 nan 4.420 nan 0.000 0.267 339 P C -0.032 177.253 177.300 -0.026 0.000 1.200 339 P CA 0.218 63.310 63.100 -0.014 0.000 0.772 339 P CB 0.676 32.378 31.700 0.003 0.000 0.855 340 S N 1.970 117.646 115.700 -0.040 0.000 2.565 340 S HA 0.383 4.853 4.470 0.000 0.000 0.274 340 S C -2.177 172.420 174.600 -0.004 0.000 1.309 340 S CA -1.048 57.133 58.200 -0.031 0.000 1.043 340 S CB -0.520 62.648 63.200 -0.053 0.000 0.939 340 S HN 0.231 nan 8.310 nan 0.000 0.504 341 P HA 0.350 nan 4.420 nan 0.000 0.287 341 P C -1.027 176.303 177.300 0.051 0.000 1.281 341 P CA -0.452 62.667 63.100 0.033 0.000 0.781 341 P CB 1.158 32.877 31.700 0.030 0.000 0.903 342 S N 1.239 116.997 115.700 0.096 0.000 2.798 342 S HA 0.827 5.297 4.470 0.000 0.000 0.312 342 S C -0.493 174.218 174.600 0.185 0.000 1.122 342 S CA -0.794 57.483 58.200 0.129 0.000 0.949 342 S CB 1.132 64.403 63.200 0.119 0.000 1.235 342 S HN 0.157 nan 8.310 nan 0.000 0.552 343 V N 0.994 121.023 119.914 0.192 0.000 2.888 343 V HA 0.614 4.734 4.120 0.000 0.000 0.309 343 V C -1.920 174.334 176.094 0.265 0.000 1.114 343 V CA -0.638 61.761 62.300 0.165 0.000 0.940 343 V CB 1.819 33.680 31.823 0.062 0.000 1.021 343 V HN 0.927 nan 8.190 nan 0.000 0.426 344 Y N 3.067 123.433 120.300 0.111 0.000 2.433 344 Y HA 0.538 5.088 4.550 -0.001 0.000 0.337 344 Y C -0.457 175.471 175.900 0.046 0.000 1.026 344 Y CA -0.810 57.364 58.100 0.124 0.000 1.037 344 Y CB 1.724 40.354 38.460 0.284 0.000 1.245 344 Y HN 0.533 nan 8.280 nan 0.000 0.443 345 K N 6.576 126.643 120.400 -0.554 0.000 2.211 345 K HA 0.393 4.713 4.320 0.000 0.000 0.275 345 K C -1.286 174.921 176.600 -0.654 0.000 1.024 345 K CA -0.567 55.448 56.287 -0.452 0.000 0.887 345 K CB 0.830 33.159 32.500 -0.285 0.000 1.084 345 K HN 0.639 nan 8.250 nan 0.000 0.463 346 L N 2.696 123.715 121.223 -0.340 0.000 2.343 346 L HA 0.392 4.732 4.340 0.000 0.000 0.275 346 L C 0.481 177.267 176.870 -0.141 0.000 1.056 346 L CA -0.096 54.623 54.840 -0.202 0.000 0.804 346 L CB 1.275 43.298 42.059 -0.060 0.000 1.203 346 L HN 0.724 nan 8.230 nan 0.000 0.440 347 E N 0.792 120.936 120.200 -0.093 0.000 2.235 347 E HA 0.622 4.972 4.350 0.000 0.000 0.265 347 E C -0.764 175.789 176.600 -0.077 0.000 0.940 347 E CA -0.810 55.550 56.400 -0.067 0.000 0.819 347 E CB 2.322 31.999 29.700 -0.038 0.000 1.206 347 E HN 0.713 nan 8.360 nan 0.000 0.409 348 A N 2.884 125.647 122.820 -0.096 0.000 2.425 348 A HA 0.270 4.590 4.320 0.000 0.000 0.242 348 A C -0.118 177.249 177.584 -0.362 0.000 1.077 348 A CA -0.113 51.810 52.037 -0.190 0.000 0.781 348 A CB 0.132 19.026 19.000 -0.177 0.000 1.020 348 A HN 0.593 nan 8.150 nan 0.000 0.494 349 L N 1.181 122.185 121.223 -0.365 0.000 2.421 349 L HA 0.378 4.718 4.340 0.000 0.000 0.263 349 L C 0.393 176.906 176.870 -0.595 0.000 1.122 349 L CA -0.396 54.242 54.840 -0.335 0.000 0.804 349 L CB 0.669 42.645 42.059 -0.139 0.000 1.150 349 L HN 0.798 nan 8.230 nan 0.000 0.457 350 H N 1.888 120.968 119.070 0.016 0.000 2.904 350 H HA 0.300 4.857 4.556 0.000 0.000 0.242 350 H C 0.195 175.533 175.328 0.016 0.000 1.193 350 H CA -0.341 55.715 56.048 0.014 0.000 0.946 350 H CB 0.158 29.927 29.762 0.011 0.000 2.135 350 H HN 0.394 nan 8.280 nan 0.000 0.652 351 L N 0.000 121.271 121.223 0.081 0.000 2.949 351 L HA 0.000 4.340 4.340 0.000 0.000 0.249 351 L CA 0.000 54.878 54.840 0.064 0.000 0.813 351 L CB 0.000 42.084 42.059 0.041 0.000 0.961 351 L HN 0.000 nan 8.230 nan 0.000 0.502