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 1chm_1_A DATA FIRST_RESID 2 DATA SEQUENCE QMPKTLRIRN GDKVRSTFSA QEYANRQARL RAHLAAENID AAIFTSYHNI DATA SEQUENCE NYYSDFLYCS FGRPYALVVT EDDVISISAN IDGGQPWRRT VGTDNIVYTD DATA SEQUENCE WQRDNYFAAI QQALPKARRI GIEHDHLNLQ NRDKLAARYP DAELVDVAAA DATA SEQUENCE CMRMRMIKSA EEHVMIRHGA RIADIGGAAV VEALGDQVPE YEVALHATQA DATA SEQUENCE MVRAIADTFE DVELMDTWTW FQSGINTDGA HNPVTTRKVN KGDILSLNCF DATA SEQUENCE PMIAGYYTAL ERTLFLDHCS DDHLRLWQVN VEVHEAGLKL IKPGARCSDI DATA SEQUENCE ARELNEIFLK HDVLQYRTFG YGHSFGTLSH YYGREAGLEL REDIDTVLEP DATA SEQUENCE GMVVSMEPMI MLPEGLPGAG GYREHDILIV NENGAENITK FPYGPEKNII DATA SEQUENCE R 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.005 176.000 0.008 0.000 1.003 2 Q CA 0.000 55.840 55.803 0.061 0.000 1.022 2 Q CB 0.000 28.759 28.738 0.035 0.000 1.108 3 M N 0.324 119.951 119.600 0.045 0.000 2.461 3 M HA 0.579 5.059 4.480 -0.000 0.000 0.253 3 M C -2.210 174.192 176.300 0.170 0.000 0.930 3 M CA -2.163 53.135 55.300 -0.004 0.000 1.313 3 M CB 1.020 33.447 32.600 -0.288 0.000 1.437 3 M HN -0.168 nan 8.290 nan 0.000 0.713 4 P HA 0.164 nan 4.420 nan 0.000 0.274 4 P C -1.030 176.409 177.300 0.231 0.000 1.256 4 P CA 0.085 63.299 63.100 0.189 0.000 0.795 4 P CB 0.900 32.684 31.700 0.139 0.000 1.038 5 K N -0.989 119.489 120.400 0.130 0.000 2.287 5 K HA 0.108 4.428 4.320 -0.000 0.000 0.199 5 K C 0.737 177.378 176.600 0.069 0.000 1.061 5 K CA 0.856 57.204 56.287 0.101 0.000 0.976 5 K CB 0.216 32.763 32.500 0.078 0.000 0.898 5 K HN 0.666 nan 8.250 nan 0.000 0.492 6 T N -0.608 113.980 114.554 0.057 0.000 2.909 6 T HA 0.648 4.998 4.350 -0.000 0.000 0.299 6 T C -0.642 174.071 174.700 0.022 0.000 1.073 6 T CA -1.045 61.076 62.100 0.036 0.000 0.999 6 T CB 1.565 70.451 68.868 0.030 0.000 1.098 6 T HN 0.108 nan 8.240 nan 0.000 0.477 7 L N -0.877 120.346 121.223 0.000 0.000 2.510 7 L HA 0.856 5.195 4.340 -0.000 0.000 0.252 7 L C -1.075 175.774 176.870 -0.036 0.000 1.091 7 L CA -1.673 53.160 54.840 -0.011 0.000 0.888 7 L CB 1.958 44.015 42.059 -0.002 0.000 1.507 7 L HN 0.644 nan 8.230 nan 0.000 0.407 8 R N 0.531 120.996 120.500 -0.058 0.000 2.670 8 R HA 0.787 5.127 4.340 -0.000 0.000 0.289 8 R C -1.447 174.775 176.300 -0.131 0.000 0.965 8 R CA -0.662 55.380 56.100 -0.097 0.000 0.899 8 R CB 2.466 32.691 30.300 -0.125 0.000 1.173 8 R HN 0.569 nan 8.270 nan 0.000 0.456 9 I N 2.956 123.433 120.570 -0.155 0.000 2.439 9 I HA 0.350 4.520 4.170 -0.000 0.000 0.283 9 I C -0.113 175.803 176.117 -0.336 0.000 1.023 9 I CA -0.855 60.342 61.300 -0.172 0.000 1.100 9 I CB 1.499 39.452 38.000 -0.078 0.000 1.238 9 I HN 0.240 nan 8.210 nan 0.000 0.445 10 R N 3.637 123.815 120.500 -0.535 0.000 3.436 10 R HA 0.280 4.619 4.340 -0.000 0.000 0.247 10 R C -0.532 175.425 176.300 -0.572 0.000 1.434 10 R CA -0.687 54.748 56.100 -1.108 0.000 1.543 10 R CB -0.498 29.088 30.300 -1.189 0.000 1.289 10 R HN 0.478 nan 8.270 nan 0.000 0.664 11 N N 0.403 119.001 118.700 -0.170 0.000 2.426 11 N HA 0.436 5.176 4.740 -0.000 0.000 0.275 11 N C 0.496 176.124 175.510 0.195 0.000 1.019 11 N CA 0.996 54.048 53.050 0.005 0.000 0.941 11 N CB 1.004 39.503 38.487 0.020 0.000 1.123 11 N HN 0.612 nan 8.380 nan 0.000 0.486 12 G N 2.666 111.559 108.800 0.155 0.000 2.645 12 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.239 12 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.239 12 G C -1.234 173.872 174.900 0.344 0.000 1.331 12 G CA -0.420 44.798 45.100 0.195 0.000 0.890 12 G HN 0.644 nan 8.290 nan 0.000 0.572 13 D N 1.002 121.537 120.400 0.225 0.000 2.181 13 D HA 0.416 5.056 4.640 -0.000 0.000 0.248 13 D C 0.479 176.759 176.300 -0.032 0.000 1.020 13 D CA -0.437 53.654 54.000 0.152 0.000 0.891 13 D CB 1.228 42.071 40.800 0.073 0.000 1.187 13 D HN 0.458 nan 8.370 nan 0.000 0.443 14 K N 0.951 121.239 120.400 -0.186 0.000 2.472 14 K HA 0.094 4.414 4.320 -0.000 0.000 0.280 14 K C 0.480 176.972 176.600 -0.180 0.000 1.028 14 K CA -0.191 55.888 56.287 -0.348 0.000 1.045 14 K CB 0.567 32.836 32.500 -0.384 0.000 0.902 14 K HN 0.271 nan 8.250 nan 0.000 0.478 15 V N 1.147 120.953 119.914 -0.179 0.000 3.319 15 V HA 0.190 4.310 4.120 -0.000 0.000 0.303 15 V C 0.238 176.284 176.094 -0.081 0.000 1.094 15 V CA -0.756 61.486 62.300 -0.098 0.000 1.106 15 V CB 0.675 32.448 31.823 -0.083 0.000 1.099 15 V HN 0.806 nan 8.190 nan 0.000 0.476 16 R N 2.428 122.900 120.500 -0.047 0.000 2.291 16 R HA 0.403 4.743 4.340 -0.000 0.000 0.333 16 R C 0.290 176.573 176.300 -0.028 0.000 1.082 16 R CA 0.661 56.742 56.100 -0.031 0.000 0.948 16 R CB -0.166 30.125 30.300 -0.016 0.000 1.009 16 R HN 1.192 nan 8.270 nan 0.000 0.460 17 S N 2.537 118.225 115.700 -0.020 0.000 2.589 17 S HA 0.023 4.493 4.470 -0.000 0.000 0.265 17 S C 0.747 175.350 174.600 0.006 0.000 1.342 17 S CA -0.032 58.170 58.200 0.002 0.000 1.005 17 S CB 1.044 64.252 63.200 0.014 0.000 0.909 17 S HN 0.677 nan 8.310 nan 0.000 0.555 18 T N 1.518 116.062 114.554 -0.017 0.000 2.635 18 T HA -0.026 4.324 4.350 -0.000 0.000 0.267 18 T C 0.337 174.671 174.700 -0.609 0.000 1.040 18 T CA 1.549 63.458 62.100 -0.318 0.000 1.156 18 T CB -0.603 68.020 68.868 -0.409 0.000 0.863 18 T HN 0.550 nan 8.240 nan 0.000 0.430 19 F N 0.799 120.837 119.950 0.147 0.000 2.461 19 F HA 0.488 5.015 4.527 -0.000 0.000 0.337 19 F C 1.001 176.832 175.800 0.052 0.000 1.079 19 F CA -1.373 56.605 58.000 -0.036 0.000 1.032 19 F CB 0.350 39.113 39.000 -0.395 0.000 1.327 19 F HN -0.073 nan 8.300 nan 0.000 0.491 20 S N 0.426 116.236 115.700 0.185 0.000 2.592 20 S HA 0.459 4.929 4.470 -0.000 0.000 0.271 20 S C 0.903 175.603 174.600 0.166 0.000 1.326 20 S CA -0.314 57.962 58.200 0.127 0.000 1.024 20 S CB 1.241 64.482 63.200 0.068 0.000 0.921 20 S HN 0.833 nan 8.310 nan 0.000 0.527 21 A N 1.607 124.523 122.820 0.160 0.000 1.948 21 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 21 A C 2.222 179.882 177.584 0.126 0.000 1.177 21 A CA 2.159 54.304 52.037 0.179 0.000 0.636 21 A CB -1.230 17.837 19.000 0.111 0.000 0.815 21 A HN 0.919 nan 8.150 nan 0.000 0.449 22 Q N -0.170 119.668 119.800 0.064 0.000 2.119 22 Q HA -0.166 4.174 4.340 -0.000 0.000 0.201 22 Q C 1.867 177.850 176.000 -0.030 0.000 0.972 22 Q CA 2.086 57.904 55.803 0.025 0.000 0.847 22 Q CB -0.314 28.430 28.738 0.011 0.000 0.903 22 Q HN 0.672 nan 8.270 nan 0.000 0.433 23 E N -1.028 119.120 120.200 -0.086 0.000 2.085 23 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 23 E C 1.384 177.771 176.600 -0.354 0.000 0.994 23 E CA 1.587 57.827 56.400 -0.267 0.000 0.801 23 E CB -0.404 29.061 29.700 -0.391 0.000 0.743 23 E HN 0.552 nan 8.360 nan 0.000 0.453 24 Y N -0.183 120.097 120.300 -0.034 0.000 2.220 24 Y HA 0.095 4.645 4.550 -0.000 0.000 0.291 24 Y C 2.299 178.206 175.900 0.012 0.000 1.129 24 Y CA 1.024 59.110 58.100 -0.024 0.000 1.161 24 Y CB -0.802 37.672 38.460 0.024 0.000 0.997 24 Y HN 0.169 nan 8.280 nan 0.000 0.522 25 A N 0.197 123.092 122.820 0.126 0.000 1.940 25 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 25 A C 1.978 179.601 177.584 0.065 0.000 1.176 25 A CA 2.124 54.217 52.037 0.094 0.000 0.631 25 A CB -0.921 18.120 19.000 0.069 0.000 0.814 25 A HN 0.614 nan 8.150 nan 0.000 0.446 26 N N -1.193 117.514 118.700 0.012 0.000 2.171 26 N HA -0.093 4.647 4.740 -0.000 0.000 0.184 26 N C 2.079 177.610 175.510 0.036 0.000 1.021 26 N CA 0.879 53.931 53.050 0.003 0.000 0.854 26 N CB -0.109 38.351 38.487 -0.046 0.000 0.994 26 N HN 0.426 nan 8.380 nan 0.000 0.426 27 R N 1.151 121.653 120.500 0.004 0.000 2.070 27 R HA -0.108 4.232 4.340 -0.000 0.000 0.232 27 R C 2.115 178.597 176.300 0.304 0.000 1.138 27 R CA 1.407 57.567 56.100 0.099 0.000 0.936 27 R CB -0.269 29.952 30.300 -0.132 0.000 0.839 27 R HN 0.365 nan 8.270 nan 0.000 0.429 28 Q N -0.142 119.815 119.800 0.263 0.000 2.291 28 Q HA -0.046 4.294 4.340 -0.000 0.000 0.205 28 Q C 1.945 178.024 176.000 0.131 0.000 0.970 28 Q CA 1.178 57.102 55.803 0.201 0.000 0.876 28 Q CB 0.022 28.862 28.738 0.170 0.000 0.935 28 Q HN 0.351 nan 8.270 nan 0.000 0.455 29 A N 1.156 124.046 122.820 0.117 0.000 1.970 29 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 29 A C 1.935 179.582 177.584 0.104 0.000 1.170 29 A CA 0.762 52.853 52.037 0.090 0.000 0.645 29 A CB -0.085 18.956 19.000 0.069 0.000 0.816 29 A HN 0.169 nan 8.150 nan 0.000 0.447 30 R N -1.057 119.524 120.500 0.135 0.000 2.153 30 R HA 0.042 4.381 4.340 -0.000 0.000 0.218 30 R C 2.016 178.432 176.300 0.193 0.000 1.072 30 R CA 0.977 57.167 56.100 0.150 0.000 0.990 30 R CB -0.377 30.021 30.300 0.164 0.000 0.889 30 R HN 0.490 nan 8.270 nan 0.000 0.452 31 L N 1.160 122.509 121.223 0.211 0.000 2.056 31 L HA -0.108 4.231 4.340 -0.000 0.000 0.207 31 L C 1.880 178.837 176.870 0.145 0.000 1.078 31 L CA 1.777 56.730 54.840 0.189 0.000 0.749 31 L CB -0.207 41.852 42.059 0.000 0.000 0.901 31 L HN -0.097 nan 8.230 nan 0.000 0.433 32 R N -0.505 120.049 120.500 0.089 0.000 2.189 32 R HA 0.045 4.385 4.340 -0.000 0.000 0.218 32 R C 2.215 178.544 176.300 0.049 0.000 1.074 32 R CA 0.916 57.046 56.100 0.050 0.000 0.991 32 R CB -0.420 29.903 30.300 0.039 0.000 0.883 32 R HN 0.560 nan 8.270 nan 0.000 0.457 33 A N -0.043 122.826 122.820 0.083 0.000 1.930 33 A HA -0.172 4.148 4.320 -0.000 0.000 0.215 33 A C 1.814 179.441 177.584 0.071 0.000 1.176 33 A CA 1.358 53.436 52.037 0.069 0.000 0.632 33 A CB -0.524 18.526 19.000 0.083 0.000 0.819 33 A HN 0.345 nan 8.150 nan 0.000 0.445 34 H N 0.255 119.353 119.070 0.046 0.000 2.352 34 H HA -0.040 4.515 4.556 -0.000 0.000 0.299 34 H C 1.654 176.997 175.328 0.026 0.000 1.097 34 H CA 2.089 58.163 56.048 0.043 0.000 1.311 34 H CB -0.237 29.565 29.762 0.067 0.000 1.377 34 H HN 0.374 nan 8.280 nan 0.000 0.504 35 L N -0.711 120.411 121.223 -0.169 0.000 2.109 35 L HA -0.009 4.331 4.340 -0.000 0.000 0.207 35 L C 2.811 179.575 176.870 -0.178 0.000 1.086 35 L CA 0.836 55.546 54.840 -0.215 0.000 0.760 35 L CB -0.578 41.427 42.059 -0.090 0.000 0.910 35 L HN 0.382 nan 8.230 nan 0.000 0.437 36 A N 0.224 122.981 122.820 -0.105 0.000 1.930 36 A HA -0.076 4.244 4.320 -0.000 0.000 0.217 36 A C 2.482 180.017 177.584 -0.083 0.000 1.175 36 A CA 1.454 53.446 52.037 -0.075 0.000 0.627 36 A CB -0.563 18.415 19.000 -0.036 0.000 0.815 36 A HN 0.365 nan 8.150 nan 0.000 0.443 37 A N -0.581 122.180 122.820 -0.098 0.000 2.121 37 A HA -0.052 4.268 4.320 -0.000 0.000 0.218 37 A C 1.649 179.160 177.584 -0.123 0.000 1.154 37 A CA 1.411 53.398 52.037 -0.083 0.000 0.679 37 A CB -0.187 18.781 19.000 -0.053 0.000 0.795 37 A HN 0.425 nan 8.150 nan 0.000 0.458 38 E N -0.517 119.556 120.200 -0.210 0.000 2.481 38 E HA 0.029 4.379 4.350 -0.000 0.000 0.198 38 E C -0.394 176.135 176.600 -0.119 0.000 1.027 38 E CA 0.055 56.343 56.400 -0.186 0.000 0.900 38 E CB -0.384 29.124 29.700 -0.319 0.000 0.993 38 E HN 0.723 nan 8.360 nan 0.000 0.482 39 N N 0.839 119.476 118.700 -0.105 0.000 2.716 39 N HA -0.203 4.537 4.740 -0.000 0.000 0.250 39 N C -0.756 174.705 175.510 -0.082 0.000 1.033 39 N CA 0.326 53.330 53.050 -0.077 0.000 0.727 39 N CB -1.325 37.130 38.487 -0.054 0.000 0.950 39 N HN 0.237 nan 8.380 nan 0.000 0.541 40 I N 0.136 120.642 120.570 -0.107 0.000 2.315 40 I HA 0.098 4.268 4.170 -0.000 0.000 0.291 40 I C 1.108 177.167 176.117 -0.098 0.000 1.006 40 I CA -0.549 60.689 61.300 -0.103 0.000 1.265 40 I CB 1.039 38.966 38.000 -0.121 0.000 1.387 40 I HN 0.099 nan 8.210 nan 0.000 0.475 41 D N 5.208 125.552 120.400 -0.093 0.000 2.117 41 D HA -0.016 4.624 4.640 -0.000 0.000 0.197 41 D C 0.610 176.851 176.300 -0.099 0.000 0.987 41 D CA 1.104 55.052 54.000 -0.086 0.000 0.829 41 D CB 0.352 41.099 40.800 -0.087 0.000 0.961 41 D HN 0.616 nan 8.370 nan 0.000 0.460 42 A N -0.542 122.198 122.820 -0.132 0.000 2.594 42 A HA 0.673 4.993 4.320 -0.000 0.000 0.295 42 A C -1.412 176.053 177.584 -0.197 0.000 1.071 42 A CA -0.321 51.625 52.037 -0.151 0.000 0.685 42 A CB 1.740 20.633 19.000 -0.177 0.000 1.285 42 A HN 0.068 nan 8.150 nan 0.000 0.405 43 A N 0.919 123.590 122.820 -0.248 0.000 2.312 43 A HA 0.752 5.072 4.320 -0.000 0.000 0.326 43 A C -0.571 176.716 177.584 -0.495 0.000 1.172 43 A CA -0.385 51.396 52.037 -0.426 0.000 0.821 43 A CB 0.245 18.848 19.000 -0.662 0.000 1.166 43 A HN 0.741 nan 8.150 nan 0.000 0.493 44 I N 2.814 123.095 120.570 -0.482 0.000 2.359 44 I HA 0.263 4.433 4.170 -0.000 0.000 0.284 44 I C -1.167 174.681 176.117 -0.448 0.000 1.018 44 I CA -0.176 60.904 61.300 -0.367 0.000 1.173 44 I CB 0.575 38.467 38.000 -0.180 0.000 1.326 44 I HN 0.481 nan 8.210 nan 0.000 0.462 45 F N 3.639 123.615 119.950 0.045 0.000 2.396 45 F HA 0.265 4.792 4.527 -0.000 0.000 0.343 45 F C 1.571 177.401 175.800 0.049 0.000 1.104 45 F CA -0.526 57.507 58.000 0.055 0.000 1.161 45 F CB 1.096 40.135 39.000 0.065 0.000 1.146 45 F HN 0.454 nan 8.300 nan 0.000 0.522 46 T N -3.197 111.481 114.554 0.207 0.000 3.004 46 T HA 0.125 4.475 4.350 -0.000 0.000 0.266 46 T C 0.514 175.093 174.700 -0.202 0.000 0.986 46 T CA 0.105 62.275 62.100 0.116 0.000 0.902 46 T CB -0.287 68.754 68.868 0.288 0.000 1.118 46 T HN 0.494 nan 8.240 nan 0.000 0.522 47 S N 0.548 115.974 115.700 -0.458 0.000 2.601 47 S HA 0.373 4.843 4.470 -0.000 0.000 0.271 47 S C 0.786 175.022 174.600 -0.608 0.000 1.305 47 S CA -0.652 56.922 58.200 -1.043 0.000 1.022 47 S CB 0.481 62.942 63.200 -1.232 0.000 0.940 47 S HN 0.182 nan 8.310 nan 0.000 0.525 48 Y N 2.048 121.965 120.300 -0.639 0.000 2.069 48 Y HA -0.255 4.295 4.550 -0.000 0.000 0.278 48 Y C 2.769 178.267 175.900 -0.671 0.000 1.175 48 Y CA 2.718 60.280 58.100 -0.897 0.000 1.134 48 Y CB -1.344 36.353 38.460 -1.273 0.000 0.965 48 Y HN 1.038 nan 8.280 nan 0.000 0.498 49 H N -2.189 116.757 119.070 -0.206 0.000 2.321 49 H HA -0.082 4.474 4.556 -0.000 0.000 0.300 49 H C 1.666 176.927 175.328 -0.111 0.000 1.087 49 H CA 1.876 57.860 56.048 -0.107 0.000 1.319 49 H CB -1.120 28.669 29.762 0.044 0.000 1.379 49 H HN 0.350 nan 8.280 nan 0.000 0.501 50 N N 0.034 118.563 118.700 -0.286 0.000 2.216 50 N HA 0.010 4.749 4.740 -0.000 0.000 0.183 50 N C 1.649 177.086 175.510 -0.122 0.000 1.017 50 N CA 1.021 53.917 53.050 -0.255 0.000 0.861 50 N CB 0.077 38.264 38.487 -0.500 0.000 0.986 50 N HN 0.277 nan 8.380 nan 0.000 0.428 51 I N 0.733 121.275 120.570 -0.045 0.000 2.252 51 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 51 I C 2.095 178.280 176.117 0.112 0.000 1.102 51 I CA 0.834 62.208 61.300 0.124 0.000 1.385 51 I CB -0.281 37.813 38.000 0.157 0.000 1.064 51 I HN 0.176 nan 8.210 nan 0.000 0.414 52 N N 0.775 119.482 118.700 0.012 0.000 2.084 52 N HA -0.281 4.459 4.740 -0.000 0.000 0.190 52 N C 1.971 177.593 175.510 0.186 0.000 1.030 52 N CA 1.553 54.635 53.050 0.054 0.000 0.849 52 N CB -0.372 38.098 38.487 -0.028 0.000 1.012 52 N HN 0.300 nan 8.380 nan 0.000 0.423 53 Y N -0.354 119.926 120.300 -0.032 0.000 2.128 53 Y HA -0.241 4.309 4.550 -0.000 0.000 0.284 53 Y C 1.369 177.174 175.900 -0.158 0.000 1.154 53 Y CA 1.880 59.876 58.100 -0.174 0.000 1.149 53 Y CB -0.447 37.732 38.460 -0.469 0.000 0.976 53 Y HN 0.205 nan 8.280 nan 0.000 0.505 54 Y N -1.519 118.872 120.300 0.152 0.000 2.490 54 Y HA 0.032 4.582 4.550 -0.000 0.000 0.285 54 Y C 2.306 178.289 175.900 0.138 0.000 1.117 54 Y CA 0.860 59.028 58.100 0.113 0.000 1.262 54 Y CB 0.033 38.547 38.460 0.091 0.000 1.043 54 Y HN 0.239 nan 8.280 nan 0.000 0.553 55 S N -2.973 112.847 115.700 0.200 0.000 2.744 55 S HA 0.192 4.662 4.470 -0.000 0.000 0.265 55 S C 0.317 174.851 174.600 -0.109 0.000 1.065 55 S CA 0.351 58.561 58.200 0.017 0.000 1.191 55 S CB 0.251 63.539 63.200 0.147 0.000 1.150 55 S HN 0.212 nan 8.310 nan 0.000 0.646 56 D N -0.085 120.314 120.400 -0.002 0.000 3.077 56 D HA -0.180 4.460 4.640 -0.000 0.000 0.212 56 D C -0.682 175.686 176.300 0.114 0.000 1.125 56 D CA 0.940 54.946 54.000 0.009 0.000 0.970 56 D CB -1.748 38.902 40.800 -0.249 0.000 1.110 56 D HN 0.540 nan 8.370 nan 0.000 0.419 57 F N 1.079 121.025 119.950 -0.008 0.000 2.388 57 F HA 0.545 5.072 4.527 -0.000 0.000 0.358 57 F C -1.097 174.726 175.800 0.038 0.000 1.122 57 F CA -1.541 56.469 58.000 0.017 0.000 1.056 57 F CB 0.986 40.009 39.000 0.038 0.000 1.155 57 F HN -0.081 nan 8.300 nan 0.000 0.461 58 L N 9.972 130.965 121.223 -0.384 0.000 2.297 58 L HA 0.367 4.707 4.340 -0.000 0.000 0.277 58 L C -1.162 175.324 176.870 -0.640 0.000 1.040 58 L CA -0.784 53.756 54.840 -0.500 0.000 0.867 58 L CB -0.455 41.465 42.059 -0.232 0.000 1.244 58 L HN 0.562 nan 8.230 nan 0.000 0.433 59 Y N 2.579 122.353 120.300 -0.877 0.000 2.392 59 Y HA 0.594 5.144 4.550 -0.000 0.000 0.323 59 Y C -0.033 175.678 175.900 -0.315 0.000 1.291 59 Y CA -1.422 56.175 58.100 -0.840 0.000 1.345 59 Y CB 0.580 38.284 38.460 -1.259 0.000 1.320 59 Y HN 0.532 nan 8.280 nan 0.000 0.518 60 C N 2.983 122.272 119.300 -0.018 0.000 2.291 60 C HA 0.430 4.890 4.460 -0.000 0.000 0.322 60 C C 1.469 176.598 174.990 0.231 0.000 1.205 60 C CA 0.283 59.370 59.018 0.115 0.000 1.495 60 C CB -0.437 27.394 27.740 0.152 0.000 2.127 60 C HN 1.093 nan 8.230 nan 0.000 0.452 61 S N 3.734 119.626 115.700 0.321 0.000 2.336 61 S HA -0.016 4.453 4.470 -0.000 0.000 0.214 61 S C 0.984 175.817 174.600 0.387 0.000 1.032 61 S CA 1.378 59.823 58.200 0.410 0.000 1.001 61 S CB -0.438 62.982 63.200 0.367 0.000 0.953 61 S HN 1.088 nan 8.310 nan 0.000 0.430 62 F N 0.980 121.028 119.950 0.163 0.000 3.100 62 F HA -0.174 4.352 4.527 -0.000 0.000 0.283 62 F C 1.155 177.015 175.800 0.101 0.000 0.900 62 F CA 1.293 59.356 58.000 0.106 0.000 1.010 62 F CB -1.519 37.537 39.000 0.092 0.000 1.029 62 F HN 0.563 nan 8.300 nan 0.000 0.637 63 G N 0.306 109.244 108.800 0.230 0.000 2.153 63 G HA2 -0.352 3.607 3.960 -0.000 0.000 0.252 63 G HA3 -0.352 3.607 3.960 -0.000 0.000 0.252 63 G C 0.418 175.393 174.900 0.125 0.000 0.994 63 G CA 0.177 45.371 45.100 0.156 0.000 0.698 63 G HN 0.587 nan 8.290 nan 0.000 0.521 64 R N 0.747 121.346 120.500 0.165 0.000 2.532 64 R HA 0.510 4.850 4.340 -0.000 0.000 0.295 64 R C -2.303 173.948 176.300 -0.082 0.000 0.968 64 R CA -1.796 54.332 56.100 0.045 0.000 0.916 64 R CB 1.861 32.209 30.300 0.080 0.000 1.124 64 R HN 0.129 nan 8.270 nan 0.000 0.463 65 P HA 0.167 nan 4.420 nan 0.000 0.278 65 P C -1.397 175.314 177.300 -0.981 0.000 1.238 65 P CA -0.075 62.542 63.100 -0.804 0.000 0.794 65 P CB 0.786 31.584 31.700 -1.503 0.000 0.955 66 Y N 0.093 120.019 120.300 -0.623 0.000 2.634 66 Y HA 0.690 5.240 4.550 -0.000 0.000 0.340 66 Y C 0.151 176.026 175.900 -0.040 0.000 1.058 66 Y CA -0.714 57.190 58.100 -0.327 0.000 1.081 66 Y CB 2.086 39.990 38.460 -0.926 0.000 1.295 66 Y HN 0.539 nan 8.280 nan 0.000 0.487 67 A N 1.095 124.063 122.820 0.248 0.000 2.587 67 A HA 0.793 5.113 4.320 -0.000 0.000 0.293 67 A C -2.502 175.209 177.584 0.212 0.000 1.087 67 A CA -0.618 51.537 52.037 0.197 0.000 0.692 67 A CB 1.773 20.824 19.000 0.084 0.000 1.291 67 A HN 0.574 nan 8.150 nan 0.000 0.407 68 L N 1.602 122.951 121.223 0.210 0.000 2.372 68 L HA 0.631 4.971 4.340 -0.000 0.000 0.274 68 L C -1.212 175.732 176.870 0.123 0.000 0.988 68 L CA -0.338 54.645 54.840 0.239 0.000 0.833 68 L CB 1.687 43.980 42.059 0.391 0.000 1.236 68 L HN 0.455 nan 8.230 nan 0.000 0.410 69 V N 5.885 125.831 119.914 0.054 0.000 2.383 69 V HA 0.512 4.632 4.120 -0.000 0.000 0.275 69 V C -0.315 175.771 176.094 -0.012 0.000 1.036 69 V CA -0.556 61.725 62.300 -0.032 0.000 0.889 69 V CB 1.616 33.415 31.823 -0.039 0.000 0.985 69 V HN 0.477 nan 8.190 nan 0.000 0.459 70 V N 4.851 124.727 119.914 -0.063 0.000 2.407 70 V HA 0.504 4.624 4.120 -0.000 0.000 0.291 70 V C 0.292 176.354 176.094 -0.053 0.000 1.018 70 V CA -0.216 62.071 62.300 -0.022 0.000 0.842 70 V CB 1.789 33.616 31.823 0.006 0.000 0.996 70 V HN 0.957 nan 8.190 nan 0.000 0.426 71 T N 2.542 117.080 114.554 -0.027 0.000 2.876 71 T HA 0.282 4.631 4.350 -0.000 0.000 0.277 71 T C 1.032 175.723 174.700 -0.015 0.000 0.997 71 T CA -0.472 61.608 62.100 -0.033 0.000 0.966 71 T CB 1.498 70.348 68.868 -0.030 0.000 1.312 71 T HN 0.656 nan 8.240 nan 0.000 0.598 72 E N 0.428 120.619 120.200 -0.015 0.000 2.204 72 E HA -0.111 4.239 4.350 -0.000 0.000 0.195 72 E C 1.269 177.875 176.600 0.009 0.000 0.990 72 E CA 1.311 57.710 56.400 -0.002 0.000 0.821 72 E CB 0.100 29.798 29.700 -0.004 0.000 0.750 72 E HN 0.450 nan 8.360 nan 0.000 0.477 73 D N -0.461 119.944 120.400 0.008 0.000 2.431 73 D HA 0.023 4.663 4.640 -0.000 0.000 0.227 73 D C -0.141 176.173 176.300 0.023 0.000 1.030 73 D CA 0.213 54.223 54.000 0.016 0.000 0.897 73 D CB 0.374 41.182 40.800 0.013 0.000 1.058 73 D HN 0.107 nan 8.370 nan 0.000 0.500 74 D N 0.996 121.407 120.400 0.019 0.000 2.277 74 D HA 0.332 4.971 4.640 -0.000 0.000 0.250 74 D C -0.148 176.174 176.300 0.035 0.000 1.032 74 D CA -0.386 53.630 54.000 0.027 0.000 0.947 74 D CB 3.109 43.921 40.800 0.020 0.000 1.159 74 D HN -0.255 nan 8.370 nan 0.000 0.460 75 V N 2.097 122.040 119.914 0.050 0.000 2.462 75 V HA 0.335 4.454 4.120 -0.000 0.000 0.288 75 V C -0.166 175.971 176.094 0.072 0.000 1.020 75 V CA -0.631 61.710 62.300 0.069 0.000 0.857 75 V CB 1.138 33.013 31.823 0.087 0.000 1.013 75 V HN 0.365 nan 8.190 nan 0.000 0.431 76 I N 4.033 124.646 120.570 0.072 0.000 2.382 76 I HA 0.471 4.641 4.170 -0.000 0.000 0.286 76 I C 0.603 176.779 176.117 0.098 0.000 1.002 76 I CA -0.364 60.980 61.300 0.073 0.000 1.135 76 I CB 2.151 40.179 38.000 0.046 0.000 1.288 76 I HN 0.664 nan 8.210 nan 0.000 0.448 77 S N 7.188 122.954 115.700 0.111 0.000 2.601 77 S HA 0.589 5.059 4.470 -0.000 0.000 0.271 77 S C -0.333 174.338 174.600 0.120 0.000 1.305 77 S CA -0.619 57.672 58.200 0.151 0.000 1.022 77 S CB 1.473 64.768 63.200 0.158 0.000 0.940 77 S HN 0.439 nan 8.310 nan 0.000 0.525 78 I N 3.135 123.805 120.570 0.166 0.000 2.495 78 I HA 0.328 4.498 4.170 -0.000 0.000 0.277 78 I C -0.059 176.195 176.117 0.228 0.000 1.045 78 I CA -0.247 61.144 61.300 0.152 0.000 1.135 78 I CB 0.275 38.309 38.000 0.058 0.000 1.241 78 I HN 0.882 nan 8.210 nan 0.000 0.469 79 S N 3.567 119.351 115.700 0.140 0.000 2.638 79 S HA 0.907 5.377 4.470 -0.000 0.000 0.302 79 S C -0.124 174.302 174.600 -0.291 0.000 1.096 79 S CA -0.838 57.430 58.200 0.114 0.000 0.953 79 S CB 2.569 65.874 63.200 0.174 0.000 1.107 79 S HN 0.599 nan 8.310 nan 0.000 0.503 80 A N 0.564 123.112 122.820 -0.454 0.000 2.304 80 A HA 0.436 4.756 4.320 -0.000 0.000 0.271 80 A C 0.983 178.291 177.584 -0.460 0.000 1.091 80 A CA -0.596 50.901 52.037 -0.899 0.000 0.812 80 A CB -0.321 18.235 19.000 -0.739 0.000 1.056 80 A HN 1.060 nan 8.150 nan 0.000 0.489 81 N N 0.609 118.991 118.700 -0.530 0.000 2.289 81 N HA -0.148 4.592 4.740 -0.000 0.000 0.184 81 N C 1.445 176.850 175.510 -0.175 0.000 1.016 81 N CA 0.979 53.849 53.050 -0.301 0.000 0.872 81 N CB -0.209 38.063 38.487 -0.359 0.000 0.973 81 N HN 0.748 nan 8.380 nan 0.000 0.433 82 I N 0.577 121.042 120.570 -0.174 0.000 2.700 82 I HA -0.211 3.959 4.170 -0.000 0.000 0.261 82 I C 0.380 176.493 176.117 -0.006 0.000 1.219 82 I CA 1.298 62.554 61.300 -0.074 0.000 1.463 82 I CB -0.010 37.954 38.000 -0.060 0.000 1.092 82 I HN 0.171 nan 8.210 nan 0.000 0.452 83 D N 0.741 121.149 120.400 0.012 0.000 2.349 83 D HA 0.123 4.763 4.640 -0.000 0.000 0.214 83 D C 1.526 177.852 176.300 0.043 0.000 1.063 83 D CA 0.838 54.879 54.000 0.068 0.000 0.847 83 D CB 0.209 41.097 40.800 0.147 0.000 0.933 83 D HN 0.505 nan 8.370 nan 0.000 0.513 84 G N 1.544 110.350 108.800 0.009 0.000 2.698 84 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.346 84 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.346 84 G C 1.214 176.132 174.900 0.031 0.000 1.287 84 G CA 0.766 45.872 45.100 0.010 0.000 0.990 84 G HN 0.415 nan 8.290 nan 0.000 0.545 85 G N -0.680 108.158 108.800 0.064 0.000 2.813 85 G HA2 0.170 4.130 3.960 -0.000 0.000 0.209 85 G HA3 0.170 4.130 3.960 -0.000 0.000 0.209 85 G C 1.504 176.507 174.900 0.172 0.000 1.150 85 G CA 1.401 46.584 45.100 0.138 0.000 0.785 85 G HN 0.688 nan 8.290 nan 0.000 0.535 86 Q N 1.010 120.857 119.800 0.078 0.000 2.084 86 Q HA -0.051 4.289 4.340 -0.000 0.000 0.202 86 Q C -0.258 175.690 176.000 -0.086 0.000 0.978 86 Q CA 1.418 57.243 55.803 0.037 0.000 0.844 86 Q CB -0.834 27.949 28.738 0.074 0.000 0.898 86 Q HN 0.321 nan 8.270 nan 0.000 0.426 87 P HA -0.156 nan 4.420 nan 0.000 0.215 87 P C 0.852 177.907 177.300 -0.408 0.000 1.157 87 P CA 1.446 64.117 63.100 -0.716 0.000 0.868 87 P CB -0.637 30.547 31.700 -0.860 0.000 0.788 88 W N 0.933 122.077 121.300 -0.261 0.000 2.388 88 W HA -0.065 4.595 4.660 -0.000 0.000 0.294 88 W C 2.076 178.529 176.519 -0.110 0.000 1.212 88 W CA 1.204 58.453 57.345 -0.160 0.000 1.271 88 W CB -0.601 28.796 29.460 -0.106 0.000 1.126 88 W HN -0.238 nan 8.180 nan 0.000 0.535 89 R N -0.049 120.165 120.500 -0.478 0.000 2.200 89 R HA -0.099 4.241 4.340 -0.000 0.000 0.234 89 R C 2.209 178.236 176.300 -0.455 0.000 1.127 89 R CA 1.367 57.087 56.100 -0.633 0.000 0.989 89 R CB -0.227 29.944 30.300 -0.216 0.000 0.869 89 R HN 0.231 nan 8.270 nan 0.000 0.459 90 R N -0.593 119.721 120.500 -0.309 0.000 2.175 90 R HA 0.075 4.415 4.340 -0.000 0.000 0.202 90 R C 0.362 176.536 176.300 -0.209 0.000 1.018 90 R CA 0.390 56.386 56.100 -0.174 0.000 1.029 90 R CB 0.245 30.558 30.300 0.022 0.000 0.959 90 R HN 0.002 nan 8.270 nan 0.000 0.480 91 T N 2.514 116.912 114.554 -0.260 0.000 2.765 91 T HA 0.053 4.403 4.350 -0.000 0.000 0.284 91 T C 0.261 174.831 174.700 -0.216 0.000 0.946 91 T CA 0.118 62.113 62.100 -0.176 0.000 1.185 91 T CB 1.026 69.812 68.868 -0.136 0.000 0.887 91 T HN -0.151 nan 8.240 nan 0.000 0.532 92 V N 4.828 124.607 119.914 -0.224 0.000 2.302 92 V HA 0.525 4.645 4.120 -0.000 0.000 0.244 92 V C 1.046 177.089 176.094 -0.084 0.000 1.160 92 V CA 0.200 62.367 62.300 -0.223 0.000 1.127 92 V CB -0.763 30.763 31.823 -0.495 0.000 1.253 92 V HN 1.104 nan 8.190 nan 0.000 0.496 93 G N 2.806 111.582 108.800 -0.040 0.000 2.561 93 G HA2 0.430 4.390 3.960 -0.000 0.000 0.310 93 G HA3 0.430 4.390 3.960 -0.000 0.000 0.310 93 G C 0.363 175.284 174.900 0.034 0.000 1.292 93 G CA 0.331 45.443 45.100 0.020 0.000 0.811 93 G HN 0.411 nan 8.290 nan 0.000 0.482 94 T N -3.079 111.508 114.554 0.055 0.000 3.022 94 T HA 0.403 4.753 4.350 -0.000 0.000 0.250 94 T C 0.076 174.830 174.700 0.090 0.000 1.060 94 T CA 1.119 63.259 62.100 0.066 0.000 1.013 94 T CB 0.472 69.372 68.868 0.054 0.000 0.982 94 T HN 0.503 nan 8.240 nan 0.000 0.508 95 D N 0.249 120.708 120.400 0.099 0.000 2.685 95 D HA 0.299 4.939 4.640 -0.000 0.000 0.236 95 D C -2.052 174.324 176.300 0.126 0.000 1.233 95 D CA -0.540 53.531 54.000 0.118 0.000 0.760 95 D CB 1.799 42.643 40.800 0.073 0.000 1.410 95 D HN 0.143 nan 8.370 nan 0.000 0.439 96 N N 2.700 121.494 118.700 0.157 0.000 2.352 96 N HA 0.440 5.180 4.740 -0.000 0.000 0.291 96 N C -1.295 174.254 175.510 0.064 0.000 1.040 96 N CA -0.334 52.788 53.050 0.120 0.000 0.864 96 N CB 1.282 39.876 38.487 0.179 0.000 1.440 96 N HN 0.416 nan 8.380 nan 0.000 0.483 97 I N 2.426 123.023 120.570 0.044 0.000 2.474 97 I HA 0.332 4.502 4.170 -0.000 0.000 0.294 97 I C -0.177 175.953 176.117 0.023 0.000 1.005 97 I CA -1.088 60.226 61.300 0.024 0.000 1.113 97 I CB 2.222 40.234 38.000 0.020 0.000 1.289 97 I HN 0.160 nan 8.210 nan 0.000 0.436 98 V N 6.372 126.278 119.914 -0.014 0.000 2.394 98 V HA 0.273 4.393 4.120 -0.000 0.000 0.282 98 V C -0.615 175.435 176.094 -0.073 0.000 1.031 98 V CA -0.599 61.653 62.300 -0.080 0.000 0.881 98 V CB 0.839 32.602 31.823 -0.100 0.000 0.982 98 V HN 0.566 nan 8.190 nan 0.000 0.451 99 Y N 2.329 122.563 120.300 -0.111 0.000 2.457 99 Y HA 0.841 5.390 4.550 -0.000 0.000 0.333 99 Y C 0.381 176.154 175.900 -0.211 0.000 1.119 99 Y CA -0.931 57.091 58.100 -0.131 0.000 1.143 99 Y CB 1.220 39.615 38.460 -0.109 0.000 1.230 99 Y HN 0.645 nan 8.280 nan 0.000 0.469 100 T N -1.557 112.900 114.554 -0.161 0.000 2.952 100 T HA 0.256 4.606 4.350 -0.000 0.000 0.286 100 T C 0.018 174.436 174.700 -0.470 0.000 1.024 100 T CA -0.694 61.086 62.100 -0.533 0.000 1.029 100 T CB 1.312 69.760 68.868 -0.700 0.000 1.094 100 T HN 0.658 nan 8.240 nan 0.000 0.515 101 D N -0.027 119.904 120.400 -0.782 0.000 2.378 101 D HA 0.059 4.698 4.640 -0.000 0.000 0.227 101 D C 0.895 177.158 176.300 -0.062 0.000 1.012 101 D CA 0.666 54.443 54.000 -0.372 0.000 0.905 101 D CB -0.065 40.499 40.800 -0.392 0.000 0.895 101 D HN 0.727 nan 8.370 nan 0.000 0.532 102 W N 0.400 121.731 121.300 0.051 0.000 2.863 102 W HA 0.144 4.803 4.660 -0.000 0.000 0.258 102 W C 1.166 177.707 176.519 0.037 0.000 1.298 102 W CA -0.593 56.772 57.345 0.033 0.000 1.451 102 W CB 0.686 30.161 29.460 0.025 0.000 1.107 102 W HN -0.148 nan 8.180 nan 0.000 0.641 103 Q N 0.025 119.956 119.800 0.219 0.000 2.456 103 Q HA 0.274 4.613 4.340 -0.000 0.000 0.284 103 Q C -0.599 175.464 176.000 0.104 0.000 1.061 103 Q CA -1.147 54.744 55.803 0.147 0.000 0.799 103 Q CB 1.979 30.797 28.738 0.133 0.000 1.445 103 Q HN -0.263 nan 8.270 nan 0.000 0.411 104 R N 1.760 122.312 120.500 0.087 0.000 2.489 104 R HA 0.071 4.411 4.340 -0.000 0.000 0.287 104 R C -0.967 175.388 176.300 0.093 0.000 1.053 104 R CA 0.782 56.929 56.100 0.078 0.000 1.036 104 R CB 0.156 30.499 30.300 0.072 0.000 0.966 104 R HN 0.632 nan 8.270 nan 0.000 0.432 105 D N 2.929 123.400 120.400 0.118 0.000 2.775 105 D HA -0.167 4.472 4.640 -0.000 0.000 0.235 105 D C -0.264 176.135 176.300 0.165 0.000 1.120 105 D CA 0.721 54.861 54.000 0.233 0.000 0.708 105 D CB -1.052 39.919 40.800 0.284 0.000 1.084 105 D HN 0.693 nan 8.370 nan 0.000 0.434 106 N N -0.659 118.079 118.700 0.063 0.000 2.223 106 N HA -0.158 4.582 4.740 -0.000 0.000 0.185 106 N C 1.579 177.013 175.510 -0.126 0.000 1.016 106 N CA 0.862 53.931 53.050 0.033 0.000 0.863 106 N CB -0.343 38.207 38.487 0.106 0.000 0.983 106 N HN 0.578 nan 8.380 nan 0.000 0.429 107 Y N 0.426 120.344 120.300 -0.636 0.000 2.193 107 Y HA -0.231 4.319 4.550 -0.000 0.000 0.285 107 Y C 1.584 177.029 175.900 -0.759 0.000 1.166 107 Y CA 1.554 58.949 58.100 -1.175 0.000 1.181 107 Y CB -0.525 36.992 38.460 -1.572 0.000 0.976 107 Y HN -0.050 nan 8.280 nan 0.000 0.520 108 F N -0.545 119.234 119.950 -0.284 0.000 2.416 108 F HA 0.080 4.606 4.527 -0.000 0.000 0.296 108 F C 2.516 178.189 175.800 -0.211 0.000 1.099 108 F CA 0.842 58.682 58.000 -0.268 0.000 1.427 108 F CB -0.878 38.039 39.000 -0.137 0.000 1.079 108 F HN 0.132 nan 8.300 nan 0.000 0.536 109 A N 0.097 122.923 122.820 0.010 0.000 1.898 109 A HA -0.025 4.295 4.320 -0.000 0.000 0.216 109 A C 2.401 179.952 177.584 -0.055 0.000 1.181 109 A CA 1.619 53.646 52.037 -0.016 0.000 0.620 109 A CB -1.176 17.833 19.000 0.014 0.000 0.819 109 A HN 0.272 nan 8.150 nan 0.000 0.442 110 A N -0.024 122.735 122.820 -0.101 0.000 1.930 110 A HA -0.031 4.289 4.320 -0.000 0.000 0.217 110 A C 2.095 179.598 177.584 -0.135 0.000 1.175 110 A CA 1.418 53.400 52.037 -0.093 0.000 0.627 110 A CB -0.572 18.393 19.000 -0.057 0.000 0.815 110 A HN 0.498 nan 8.150 nan 0.000 0.443 111 I N -0.626 119.793 120.570 -0.252 0.000 2.202 111 I HA -0.294 3.876 4.170 -0.000 0.000 0.242 111 I C 2.648 178.782 176.117 0.029 0.000 1.091 111 I CA 1.404 62.607 61.300 -0.161 0.000 1.368 111 I CB -0.500 37.327 38.000 -0.288 0.000 1.058 111 I HN 0.413 nan 8.210 nan 0.000 0.410 112 Q N 0.188 120.003 119.800 0.026 0.000 2.291 112 Q HA -0.264 4.076 4.340 -0.000 0.000 0.206 112 Q C 2.150 178.160 176.000 0.017 0.000 0.976 112 Q CA 1.158 56.976 55.803 0.026 0.000 0.875 112 Q CB -0.099 28.575 28.738 -0.106 0.000 0.927 112 Q HN 0.556 nan 8.270 nan 0.000 0.450 113 Q N -0.063 119.735 119.800 -0.003 0.000 2.083 113 Q HA -0.097 4.243 4.340 -0.000 0.000 0.198 113 Q C 1.887 177.893 176.000 0.011 0.000 0.969 113 Q CA 1.139 56.942 55.803 0.001 0.000 0.838 113 Q CB 0.000 28.734 28.738 -0.008 0.000 0.900 113 Q HN 0.368 nan 8.270 nan 0.000 0.436 114 A N 0.130 122.954 122.820 0.007 0.000 1.968 114 A HA 0.034 4.353 4.320 -0.000 0.000 0.217 114 A C 0.778 178.373 177.584 0.019 0.000 1.169 114 A CA 0.574 52.615 52.037 0.007 0.000 0.638 114 A CB 0.214 19.208 19.000 -0.010 0.000 0.812 114 A HN 0.366 nan 8.150 nan 0.000 0.446 115 L N -0.979 120.274 121.223 0.051 0.000 2.563 115 L HA 0.494 4.834 4.340 -0.000 0.000 0.259 115 L C -2.749 174.222 176.870 0.168 0.000 1.034 115 L CA -1.405 53.474 54.840 0.065 0.000 0.899 115 L CB 1.735 43.803 42.059 0.015 0.000 1.159 115 L HN -0.106 nan 8.230 nan 0.000 0.456 116 P HA 0.003 nan 4.420 nan 0.000 0.222 116 P C -0.576 176.811 177.300 0.145 0.000 1.153 116 P CA 0.764 63.925 63.100 0.102 0.000 0.798 116 P CB 0.223 31.951 31.700 0.047 0.000 0.796 117 K N -0.724 119.759 120.400 0.138 0.000 2.542 117 K HA 0.680 5.000 4.320 -0.000 0.000 0.259 117 K C -1.936 174.707 176.600 0.072 0.000 0.932 117 K CA -0.904 55.465 56.287 0.138 0.000 0.820 117 K CB 2.190 34.731 32.500 0.069 0.000 1.345 117 K HN -0.124 nan 8.250 nan 0.000 0.432 118 A N 2.699 125.547 122.820 0.045 0.000 2.556 118 A HA 0.567 4.887 4.320 -0.000 0.000 0.294 118 A C -0.343 177.226 177.584 -0.024 0.000 1.091 118 A CA -0.690 51.312 52.037 -0.058 0.000 0.704 118 A CB 1.797 20.671 19.000 -0.211 0.000 1.300 118 A HN 0.892 nan 8.150 nan 0.000 0.406 119 R N -0.517 119.961 120.500 -0.037 0.000 2.221 119 R HA 0.207 4.547 4.340 -0.000 0.000 0.195 119 R C 0.615 176.890 176.300 -0.042 0.000 0.956 119 R CA 0.387 56.473 56.100 -0.023 0.000 1.064 119 R CB 0.533 30.826 30.300 -0.012 0.000 1.049 119 R HN 0.616 nan 8.270 nan 0.000 0.534 120 R N 1.318 121.778 120.500 -0.067 0.000 2.483 120 R HA 0.407 4.747 4.340 -0.000 0.000 0.303 120 R C -1.506 174.731 176.300 -0.106 0.000 0.987 120 R CA -0.329 55.730 56.100 -0.069 0.000 0.881 120 R CB 0.993 31.261 30.300 -0.055 0.000 1.177 120 R HN -0.046 nan 8.270 nan 0.000 0.451 121 I N 2.665 123.164 120.570 -0.119 0.000 2.509 121 I HA 0.439 4.609 4.170 -0.000 0.000 0.293 121 I C 0.347 176.396 176.117 -0.114 0.000 1.020 121 I CA -1.078 60.124 61.300 -0.164 0.000 1.088 121 I CB 2.371 40.216 38.000 -0.258 0.000 1.267 121 I HN 0.712 nan 8.210 nan 0.000 0.430 122 G N 6.181 114.896 108.800 -0.141 0.000 2.368 122 G HA2 0.737 4.697 3.960 -0.000 0.000 0.320 122 G HA3 0.737 4.697 3.960 -0.000 0.000 0.320 122 G C -0.802 174.015 174.900 -0.139 0.000 1.158 122 G CA -0.334 44.701 45.100 -0.109 0.000 0.912 122 G HN 0.618 nan 8.290 nan 0.000 0.456 123 I N -1.603 118.943 120.570 -0.039 0.000 3.145 123 I HA 0.633 4.803 4.170 -0.000 0.000 0.313 123 I C -0.513 175.689 176.117 0.142 0.000 1.122 123 I CA -1.367 59.951 61.300 0.031 0.000 0.987 123 I CB 2.381 40.447 38.000 0.110 0.000 1.236 123 I HN 0.336 nan 8.210 nan 0.000 0.453 124 E N 1.529 121.866 120.200 0.228 0.000 2.001 124 E HA 0.239 4.589 4.350 -0.000 0.000 0.279 124 E C -0.145 176.683 176.600 0.381 0.000 1.045 124 E CA -0.064 56.520 56.400 0.307 0.000 0.833 124 E CB 0.336 30.253 29.700 0.361 0.000 1.077 124 E HN 0.642 nan 8.360 nan 0.000 0.397 125 H N 1.670 120.827 119.070 0.145 0.000 2.495 125 H HA -0.095 4.461 4.556 -0.000 0.000 0.287 125 H C 0.921 176.317 175.328 0.113 0.000 1.033 125 H CA 0.636 56.749 56.048 0.108 0.000 1.307 125 H CB 0.456 30.268 29.762 0.083 0.000 1.401 125 H HN 0.496 nan 8.280 nan 0.000 0.555 126 D N -1.059 119.514 120.400 0.287 0.000 2.319 126 D HA -0.095 4.545 4.640 -0.000 0.000 0.230 126 D C 1.316 177.764 176.300 0.246 0.000 1.094 126 D CA 0.504 54.636 54.000 0.220 0.000 0.856 126 D CB -0.194 40.720 40.800 0.190 0.000 0.915 126 D HN 0.559 nan 8.370 nan 0.000 0.517 127 H N -0.976 118.198 119.070 0.173 0.000 2.006 127 H HA 0.163 4.719 4.556 -0.000 0.000 0.189 127 H C 0.014 175.417 175.328 0.125 0.000 0.887 127 H CA -0.409 55.736 56.048 0.161 0.000 0.958 127 H CB 0.207 30.072 29.762 0.171 0.000 1.163 127 H HN 0.049 nan 8.280 nan 0.000 0.364 128 L N 4.567 125.820 121.223 0.049 0.000 2.525 128 L HA 0.040 4.379 4.340 -0.000 0.000 0.278 128 L C 0.214 177.046 176.870 -0.065 0.000 1.218 128 L CA 0.140 54.990 54.840 0.017 0.000 0.878 128 L CB 0.418 42.553 42.059 0.127 0.000 1.127 128 L HN 0.550 nan 8.230 nan 0.000 0.492 129 N N 3.564 122.221 118.700 -0.071 0.000 2.476 129 N HA 0.281 5.021 4.740 -0.000 0.000 0.276 129 N C 0.719 176.219 175.510 -0.018 0.000 1.204 129 N CA -0.545 52.473 53.050 -0.053 0.000 0.974 129 N CB 0.395 38.845 38.487 -0.062 0.000 1.204 129 N HN 0.546 nan 8.380 nan 0.000 0.543 130 L N -0.916 120.291 121.223 -0.026 0.000 1.961 130 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 130 L C 2.660 179.524 176.870 -0.010 0.000 1.072 130 L CA 1.743 56.569 54.840 -0.024 0.000 0.749 130 L CB -0.756 41.287 42.059 -0.027 0.000 0.889 130 L HN 0.750 nan 8.230 nan 0.000 0.432 131 Q N 0.773 120.569 119.800 -0.005 0.000 2.077 131 Q HA -0.273 4.067 4.340 -0.000 0.000 0.206 131 Q C 1.893 177.905 176.000 0.020 0.000 0.989 131 Q CA 2.379 58.181 55.803 -0.001 0.000 0.853 131 Q CB -0.242 28.499 28.738 0.005 0.000 0.907 131 Q HN 0.574 nan 8.270 nan 0.000 0.418 132 N N -0.250 118.496 118.700 0.076 0.000 2.166 132 N HA -0.171 4.569 4.740 -0.000 0.000 0.186 132 N C 1.995 177.601 175.510 0.160 0.000 1.019 132 N CA 0.723 53.894 53.050 0.203 0.000 0.856 132 N CB -0.124 38.509 38.487 0.245 0.000 0.993 132 N HN 0.166 nan 8.380 nan 0.000 0.426 133 R N 1.528 122.078 120.500 0.083 0.000 2.115 133 R HA -0.115 4.225 4.340 -0.000 0.000 0.230 133 R C 0.473 176.780 176.300 0.011 0.000 1.111 133 R CA 1.403 57.539 56.100 0.059 0.000 0.976 133 R CB -0.195 30.114 30.300 0.016 0.000 0.870 133 R HN 0.218 nan 8.270 nan 0.000 0.445 134 D N 0.540 120.926 120.400 -0.023 0.000 2.178 134 D HA -0.089 4.551 4.640 -0.000 0.000 0.202 134 D C 1.708 177.931 176.300 -0.127 0.000 0.974 134 D CA 1.109 55.074 54.000 -0.059 0.000 0.841 134 D CB 0.039 40.803 40.800 -0.061 0.000 0.953 134 D HN 0.272 nan 8.370 nan 0.000 0.478 135 K N -0.143 120.134 120.400 -0.204 0.000 2.103 135 K HA -0.037 4.283 4.320 -0.000 0.000 0.204 135 K C 1.904 178.217 176.600 -0.478 0.000 1.052 135 K CA 0.142 56.140 56.287 -0.481 0.000 0.945 135 K CB -0.016 31.935 32.500 -0.916 0.000 0.722 135 K HN -0.000 nan 8.250 nan 0.000 0.443 136 L N 1.227 122.352 121.223 -0.163 0.000 2.017 136 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 136 L C 2.178 179.107 176.870 0.098 0.000 1.073 136 L CA 1.817 56.726 54.840 0.115 0.000 0.745 136 L CB -0.784 41.437 42.059 0.270 0.000 0.894 136 L HN 0.122 nan 8.230 nan 0.000 0.432 137 A N -0.884 121.962 122.820 0.044 0.000 2.024 137 A HA -0.133 4.186 4.320 -0.000 0.000 0.220 137 A C 2.365 179.956 177.584 0.011 0.000 1.164 137 A CA 1.775 53.843 52.037 0.052 0.000 0.643 137 A CB -0.962 18.050 19.000 0.020 0.000 0.806 137 A HN 0.551 nan 8.150 nan 0.000 0.451 138 A N -0.758 122.021 122.820 -0.067 0.000 1.970 138 A HA -0.018 4.302 4.320 -0.000 0.000 0.216 138 A C 2.106 179.605 177.584 -0.142 0.000 1.170 138 A CA 0.921 52.895 52.037 -0.104 0.000 0.645 138 A CB -0.289 18.616 19.000 -0.158 0.000 0.816 138 A HN 0.357 nan 8.150 nan 0.000 0.447 139 R N -1.118 119.269 120.500 -0.188 0.000 2.096 139 R HA -0.073 4.267 4.340 -0.000 0.000 0.235 139 R C -0.313 175.742 176.300 -0.409 0.000 1.127 139 R CA 0.992 56.886 56.100 -0.342 0.000 0.968 139 R CB -0.690 29.328 30.300 -0.470 0.000 0.861 139 R HN 0.638 nan 8.270 nan 0.000 0.440 140 Y N -0.168 120.112 120.300 -0.034 0.000 2.470 140 Y HA 0.298 4.848 4.550 -0.000 0.000 0.352 140 Y C -1.700 174.187 175.900 -0.022 0.000 0.967 140 Y CA -2.198 55.888 58.100 -0.022 0.000 1.121 140 Y CB 1.329 39.781 38.460 -0.014 0.000 1.149 140 Y HN -0.010 nan 8.280 nan 0.000 0.641 141 P HA -0.076 nan 4.420 nan 0.000 0.230 141 P C 0.238 177.563 177.300 0.042 0.000 1.158 141 P CA 1.235 64.356 63.100 0.034 0.000 0.769 141 P CB 0.251 31.951 31.700 -0.000 0.000 0.807 142 D N -1.304 119.132 120.400 0.059 0.000 2.349 142 D HA 0.268 4.907 4.640 -0.000 0.000 0.214 142 D C 0.547 176.874 176.300 0.045 0.000 1.063 142 D CA -0.221 53.805 54.000 0.044 0.000 0.847 142 D CB -0.150 40.679 40.800 0.048 0.000 0.933 142 D HN 0.057 nan 8.370 nan 0.000 0.513 143 A N 0.312 123.169 122.820 0.062 0.000 2.350 143 A HA 0.479 4.799 4.320 -0.000 0.000 0.324 143 A C -0.618 176.981 177.584 0.024 0.000 1.118 143 A CA -0.765 51.295 52.037 0.038 0.000 0.783 143 A CB 1.206 20.225 19.000 0.033 0.000 1.236 143 A HN 0.091 nan 8.150 nan 0.000 0.457 144 E N 1.834 122.036 120.200 0.004 0.000 2.229 144 E HA 0.475 4.825 4.350 -0.000 0.000 0.283 144 E C -1.249 175.354 176.600 0.005 0.000 1.030 144 E CA -0.254 56.152 56.400 0.009 0.000 0.836 144 E CB 0.565 30.265 29.700 0.001 0.000 1.068 144 E HN 0.596 nan 8.360 nan 0.000 0.401 145 L N 4.765 126.010 121.223 0.036 0.000 2.282 145 L HA 0.481 4.821 4.340 -0.000 0.000 0.288 145 L C -0.720 176.207 176.870 0.097 0.000 1.033 145 L CA -0.829 54.045 54.840 0.056 0.000 0.807 145 L CB 1.559 43.673 42.059 0.092 0.000 1.209 145 L HN 0.341 nan 8.230 nan 0.000 0.423 146 V N 1.673 121.620 119.914 0.055 0.000 2.789 146 V HA 0.193 4.312 4.120 -0.000 0.000 0.311 146 V C -0.611 175.426 176.094 -0.094 0.000 1.073 146 V CA -0.781 61.523 62.300 0.007 0.000 0.921 146 V CB 2.534 34.346 31.823 -0.018 0.000 1.009 146 V HN 0.698 nan 8.190 nan 0.000 0.426 147 D N 1.989 122.175 120.400 -0.356 0.000 2.458 147 D HA 0.201 4.841 4.640 -0.000 0.000 0.243 147 D C 0.748 176.981 176.300 -0.112 0.000 1.146 147 D CA 0.500 54.211 54.000 -0.481 0.000 0.877 147 D CB 1.498 41.802 40.800 -0.827 0.000 1.176 147 D HN 0.414 nan 8.370 nan 0.000 0.461 148 V N 1.410 121.318 119.914 -0.010 0.000 3.604 148 V HA 0.370 4.490 4.120 -0.000 0.000 0.277 148 V C 1.753 177.942 176.094 0.157 0.000 1.399 148 V CA 0.602 62.980 62.300 0.130 0.000 1.034 148 V CB -0.111 31.820 31.823 0.181 0.000 0.824 148 V HN 0.525 nan 8.190 nan 0.000 0.439 149 A N 1.214 124.123 122.820 0.150 0.000 2.019 149 A HA 0.129 4.449 4.320 -0.000 0.000 0.219 149 A C 2.375 180.018 177.584 0.098 0.000 1.164 149 A CA 2.190 54.340 52.037 0.188 0.000 0.644 149 A CB -0.671 18.453 19.000 0.207 0.000 0.805 149 A HN 0.998 nan 8.150 nan 0.000 0.449 150 A N -0.152 122.695 122.820 0.045 0.000 1.897 150 A HA 0.250 4.570 4.320 -0.000 0.000 0.215 150 A C 2.494 180.060 177.584 -0.031 0.000 1.181 150 A CA 1.733 53.776 52.037 0.010 0.000 0.620 150 A CB -0.977 18.025 19.000 0.003 0.000 0.821 150 A HN 1.000 nan 8.150 nan 0.000 0.443 151 A N -0.794 121.979 122.820 -0.078 0.000 1.908 151 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 151 A C 2.273 179.754 177.584 -0.172 0.000 1.181 151 A CA 1.832 53.706 52.037 -0.272 0.000 0.627 151 A CB -1.282 17.373 19.000 -0.575 0.000 0.818 151 A HN 0.608 nan 8.150 nan 0.000 0.445 152 C N -0.799 118.487 119.300 -0.023 0.000 2.450 152 C HA -0.022 4.437 4.460 -0.000 0.000 0.279 152 C C 2.779 177.738 174.990 -0.051 0.000 1.335 152 C CA 1.178 60.225 59.018 0.049 0.000 1.749 152 C CB -0.999 26.857 27.740 0.194 0.000 1.963 152 C HN 0.770 nan 8.230 nan 0.000 0.501 153 M N 0.511 120.086 119.600 -0.043 0.000 2.254 153 M HA -0.048 4.431 4.480 -0.000 0.000 0.265 153 M C 2.262 178.505 176.300 -0.095 0.000 1.066 153 M CA 1.579 56.824 55.300 -0.092 0.000 1.123 153 M CB -0.532 32.033 32.600 -0.058 0.000 1.388 153 M HN 0.302 nan 8.290 nan 0.000 0.425 154 R N 0.049 120.507 120.500 -0.069 0.000 2.148 154 R HA 0.029 4.369 4.340 -0.000 0.000 0.223 154 R C 2.044 178.312 176.300 -0.053 0.000 1.088 154 R CA 1.194 57.263 56.100 -0.053 0.000 0.985 154 R CB -0.253 30.019 30.300 -0.047 0.000 0.880 154 R HN 0.516 nan 8.270 nan 0.000 0.451 155 M N -0.243 119.320 119.600 -0.061 0.000 2.123 155 M HA -0.102 4.378 4.480 -0.000 0.000 0.263 155 M C 2.113 178.368 176.300 -0.075 0.000 1.069 155 M CA 1.565 56.850 55.300 -0.024 0.000 1.133 155 M CB -0.138 32.488 32.600 0.042 0.000 1.356 155 M HN -0.007 nan 8.290 nan 0.000 0.415 156 R N -0.023 120.342 120.500 -0.225 0.000 2.152 156 R HA -0.080 4.260 4.340 -0.000 0.000 0.232 156 R C 1.974 178.189 176.300 -0.140 0.000 1.117 156 R CA 1.160 57.038 56.100 -0.369 0.000 0.981 156 R CB -0.443 29.474 30.300 -0.639 0.000 0.870 156 R HN 0.458 nan 8.270 nan 0.000 0.451 157 M N 0.299 119.849 119.600 -0.083 0.000 2.346 157 M HA -0.088 4.392 4.480 -0.000 0.000 0.263 157 M C 0.215 176.536 176.300 0.034 0.000 1.064 157 M CA 1.088 56.377 55.300 -0.018 0.000 1.083 157 M CB 0.200 32.794 32.600 -0.010 0.000 1.399 157 M HN -0.044 nan 8.290 nan 0.000 0.435 158 I N 0.782 121.371 120.570 0.031 0.000 2.382 158 I HA 0.265 4.435 4.170 -0.000 0.000 0.286 158 I C -0.353 175.793 176.117 0.048 0.000 1.002 158 I CA -0.699 60.637 61.300 0.059 0.000 1.135 158 I CB 1.286 39.310 38.000 0.040 0.000 1.288 158 I HN -0.159 nan 8.210 nan 0.000 0.448 159 K N 3.579 124.026 120.400 0.078 0.000 2.118 159 K HA 0.355 4.675 4.320 -0.000 0.000 0.264 159 K C 0.533 176.983 176.600 -0.250 0.000 1.000 159 K CA -0.256 56.014 56.287 -0.028 0.000 0.929 159 K CB 0.940 33.474 32.500 0.057 0.000 1.021 159 K HN 0.706 nan 8.250 nan 0.000 0.463 160 S N 0.379 115.900 115.700 -0.298 0.000 2.661 160 S HA 0.360 4.830 4.470 -0.000 0.000 0.265 160 S C 1.172 175.436 174.600 -0.559 0.000 1.225 160 S CA -0.106 57.888 58.200 -0.343 0.000 0.986 160 S CB 1.103 64.133 63.200 -0.284 0.000 1.008 160 S HN 0.519 nan 8.310 nan 0.000 0.565 161 A N 0.195 122.825 122.820 -0.317 0.000 1.969 161 A HA -0.021 4.299 4.320 -0.000 0.000 0.218 161 A C 2.077 179.611 177.584 -0.083 0.000 1.169 161 A CA 1.315 53.244 52.037 -0.181 0.000 0.635 161 A CB -1.000 17.986 19.000 -0.024 0.000 0.810 161 A HN 0.925 nan 8.150 nan 0.000 0.445 162 E N -0.216 119.937 120.200 -0.078 0.000 2.153 162 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 162 E C 1.841 178.515 176.600 0.124 0.000 0.988 162 E CA 1.293 57.734 56.400 0.068 0.000 0.811 162 E CB -0.142 29.627 29.700 0.116 0.000 0.746 162 E HN 0.742 nan 8.360 nan 0.000 0.466 163 E N -0.224 119.911 120.200 -0.108 0.000 2.152 163 E HA -0.126 4.224 4.350 -0.000 0.000 0.192 163 E C 1.836 178.521 176.600 0.141 0.000 0.983 163 E CA 0.558 56.940 56.400 -0.031 0.000 0.818 163 E CB -0.044 29.589 29.700 -0.111 0.000 0.758 163 E HN 0.473 nan 8.360 nan 0.000 0.467 164 H N -0.234 118.881 119.070 0.075 0.000 2.321 164 H HA -0.103 4.453 4.556 -0.000 0.000 0.300 164 H C 2.246 177.617 175.328 0.071 0.000 1.087 164 H CA 1.096 57.185 56.048 0.067 0.000 1.319 164 H CB 0.147 29.929 29.762 0.033 0.000 1.379 164 H HN -0.027 nan 8.280 nan 0.000 0.501 165 V N 1.020 121.054 119.914 0.201 0.000 2.490 165 V HA -0.269 3.851 4.120 -0.000 0.000 0.250 165 V C 2.408 178.639 176.094 0.227 0.000 1.061 165 V CA 1.527 63.913 62.300 0.144 0.000 1.064 165 V CB -0.380 31.540 31.823 0.161 0.000 0.670 165 V HN 0.398 nan 8.190 nan 0.000 0.461 166 M N 0.437 120.194 119.600 0.263 0.000 2.117 166 M HA -0.113 4.367 4.480 -0.000 0.000 0.262 166 M C 1.872 178.328 176.300 0.260 0.000 1.065 166 M CA 1.894 57.356 55.300 0.270 0.000 1.114 166 M CB -0.873 31.780 32.600 0.087 0.000 1.361 166 M HN 0.304 nan 8.290 nan 0.000 0.408 167 I N -0.658 120.054 120.570 0.236 0.000 2.546 167 I HA -0.224 3.946 4.170 -0.000 0.000 0.255 167 I C 2.201 178.384 176.117 0.111 0.000 1.163 167 I CA 0.700 62.129 61.300 0.215 0.000 1.457 167 I CB -0.456 37.696 38.000 0.254 0.000 1.092 167 I HN 0.287 nan 8.210 nan 0.000 0.434 168 R N -0.082 120.451 120.500 0.055 0.000 2.092 168 R HA -0.144 4.196 4.340 -0.000 0.000 0.231 168 R C 2.154 178.413 176.300 -0.067 0.000 1.119 168 R CA 1.377 57.446 56.100 -0.052 0.000 0.970 168 R CB -0.567 29.645 30.300 -0.146 0.000 0.864 168 R HN 0.450 nan 8.270 nan 0.000 0.440 169 H N -0.622 118.518 119.070 0.117 0.000 2.353 169 H HA -0.041 4.515 4.556 -0.000 0.000 0.300 169 H C 2.236 177.651 175.328 0.146 0.000 1.090 169 H CA 1.461 57.596 56.048 0.144 0.000 1.327 169 H CB -0.181 29.750 29.762 0.281 0.000 1.383 169 H HN 0.349 nan 8.280 nan 0.000 0.508 170 G N -0.265 108.693 108.800 0.263 0.000 2.443 170 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.219 170 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.219 170 G C 1.747 176.690 174.900 0.071 0.000 1.131 170 G CA 0.600 45.800 45.100 0.167 0.000 0.775 170 G HN 0.490 nan 8.290 nan 0.000 0.547 171 A N 0.415 123.263 122.820 0.047 0.000 2.067 171 A HA 0.142 4.462 4.320 -0.000 0.000 0.217 171 A C 2.237 179.827 177.584 0.011 0.000 1.156 171 A CA 1.362 53.399 52.037 -0.000 0.000 0.683 171 A CB -0.318 18.671 19.000 -0.019 0.000 0.808 171 A HN 0.337 nan 8.150 nan 0.000 0.455 172 R N 0.021 120.540 120.500 0.032 0.000 2.075 172 R HA -0.045 4.295 4.340 -0.000 0.000 0.232 172 R C 1.743 178.069 176.300 0.044 0.000 1.126 172 R CA 1.671 57.794 56.100 0.039 0.000 0.963 172 R CB -0.324 29.999 30.300 0.039 0.000 0.858 172 R HN 0.542 nan 8.270 nan 0.000 0.435 173 I N 0.745 121.351 120.570 0.061 0.000 2.394 173 I HA -0.173 3.997 4.170 -0.000 0.000 0.251 173 I C 2.547 178.648 176.117 -0.027 0.000 1.136 173 I CA 0.973 62.294 61.300 0.036 0.000 1.425 173 I CB -0.399 37.647 38.000 0.076 0.000 1.079 173 I HN 0.257 nan 8.210 nan 0.000 0.425 174 A N 0.793 123.575 122.820 -0.064 0.000 1.940 174 A HA -0.239 4.080 4.320 -0.000 0.000 0.219 174 A C 1.893 179.397 177.584 -0.133 0.000 1.176 174 A CA 1.990 53.934 52.037 -0.154 0.000 0.631 174 A CB -0.544 18.328 19.000 -0.213 0.000 0.814 174 A HN 0.359 nan 8.150 nan 0.000 0.446 175 D N -0.182 120.200 120.400 -0.030 0.000 2.264 175 D HA -0.076 4.564 4.640 -0.000 0.000 0.208 175 D C 1.756 178.109 176.300 0.089 0.000 0.966 175 D CA 0.836 54.880 54.000 0.073 0.000 0.864 175 D CB -0.237 40.660 40.800 0.162 0.000 0.933 175 D HN 0.559 nan 8.370 nan 0.000 0.499 176 I N 0.809 121.397 120.570 0.030 0.000 2.353 176 I HA -0.104 4.065 4.170 -0.000 0.000 0.248 176 I C 2.525 178.627 176.117 -0.024 0.000 1.119 176 I CA 0.993 62.306 61.300 0.022 0.000 1.417 176 I CB -0.251 37.752 38.000 0.005 0.000 1.078 176 I HN -0.007 nan 8.210 nan 0.000 0.421 177 G N 0.525 109.272 108.800 -0.088 0.000 2.422 177 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.218 177 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.218 177 G C 1.689 176.486 174.900 -0.172 0.000 1.140 177 G CA 0.757 45.776 45.100 -0.136 0.000 0.775 177 G HN 0.477 nan 8.290 nan 0.000 0.545 178 G N 1.466 110.102 108.800 -0.274 0.000 2.631 178 G HA2 -0.113 3.846 3.960 -0.000 0.000 0.219 178 G HA3 -0.113 3.846 3.960 -0.000 0.000 0.219 178 G C 2.053 176.885 174.900 -0.113 0.000 1.214 178 G CA 1.897 46.672 45.100 -0.542 0.000 0.785 178 G HN 0.731 nan 8.290 nan 0.000 0.596 179 A N 0.526 123.458 122.820 0.186 0.000 2.125 179 A HA 0.370 4.690 4.320 -0.000 0.000 0.219 179 A C 2.646 180.308 177.584 0.130 0.000 1.156 179 A CA 2.066 54.266 52.037 0.272 0.000 0.671 179 A CB -0.440 18.692 19.000 0.220 0.000 0.794 179 A HN 0.908 nan 8.150 nan 0.000 0.459 180 A N -0.801 122.061 122.820 0.070 0.000 2.021 180 A HA 0.196 4.516 4.320 -0.000 0.000 0.216 180 A C 2.070 179.727 177.584 0.123 0.000 1.163 180 A CA 1.174 53.283 52.037 0.120 0.000 0.676 180 A CB -0.475 18.523 19.000 -0.003 0.000 0.818 180 A HN 0.288 nan 8.150 nan 0.000 0.453 181 V N -0.350 119.559 119.914 -0.009 0.000 2.343 181 V HA -0.207 3.913 4.120 -0.000 0.000 0.247 181 V C 2.519 178.551 176.094 -0.104 0.000 1.051 181 V CA 2.048 64.277 62.300 -0.119 0.000 1.036 181 V CB -0.604 31.136 31.823 -0.138 0.000 0.654 181 V HN 0.363 nan 8.190 nan 0.000 0.451 182 V N -0.328 119.595 119.914 0.016 0.000 2.548 182 V HA -0.190 3.930 4.120 -0.000 0.000 0.249 182 V C 2.400 178.493 176.094 -0.000 0.000 1.055 182 V CA 1.603 63.932 62.300 0.048 0.000 1.065 182 V CB -0.576 31.348 31.823 0.169 0.000 0.681 182 V HN 0.611 nan 8.190 nan 0.000 0.462 183 E N 0.659 120.871 120.200 0.019 0.000 2.051 183 E HA -0.197 4.153 4.350 -0.000 0.000 0.192 183 E C 2.240 178.746 176.600 -0.156 0.000 0.991 183 E CA 1.463 57.851 56.400 -0.020 0.000 0.799 183 E CB -0.262 29.471 29.700 0.055 0.000 0.748 183 E HN 0.587 nan 8.360 nan 0.000 0.449 184 A N 0.969 123.647 122.820 -0.236 0.000 2.167 184 A HA -0.022 4.298 4.320 -0.000 0.000 0.214 184 A C 1.027 178.433 177.584 -0.297 0.000 1.151 184 A CA 0.037 51.828 52.037 -0.410 0.000 0.735 184 A CB -0.053 18.689 19.000 -0.429 0.000 0.802 184 A HN 0.103 nan 8.150 nan 0.000 0.467 185 L N 0.794 121.881 121.223 -0.227 0.000 2.315 185 L HA 0.591 4.931 4.340 -0.000 0.000 0.283 185 L C 0.318 177.120 176.870 -0.113 0.000 1.089 185 L CA 0.082 54.808 54.840 -0.189 0.000 0.833 185 L CB 0.343 42.329 42.059 -0.122 0.000 1.170 185 L HN 0.141 nan 8.230 nan 0.000 0.442 186 G N 3.082 111.821 108.800 -0.101 0.000 2.619 186 G HA2 0.374 4.334 3.960 -0.000 0.000 0.296 186 G HA3 0.374 4.334 3.960 -0.000 0.000 0.296 186 G C -1.584 173.290 174.900 -0.044 0.000 1.334 186 G CA -0.666 44.393 45.100 -0.068 0.000 0.934 186 G HN 0.530 nan 8.290 nan 0.000 0.476 187 D N 0.322 120.709 120.400 -0.021 0.000 2.389 187 D HA 0.302 4.942 4.640 -0.000 0.000 0.247 187 D C 0.586 176.875 176.300 -0.018 0.000 1.128 187 D CA 0.569 54.563 54.000 -0.009 0.000 0.884 187 D CB 0.622 41.428 40.800 0.010 0.000 1.194 187 D HN 0.300 nan 8.370 nan 0.000 0.441 188 Q N 0.159 119.951 119.800 -0.014 0.000 2.502 188 Q HA -0.158 4.182 4.340 -0.000 0.000 0.273 188 Q C -0.555 175.419 176.000 -0.043 0.000 1.127 188 Q CA 0.288 56.081 55.803 -0.017 0.000 0.952 188 Q CB -2.308 26.424 28.738 -0.010 0.000 1.333 188 Q HN 0.374 nan 8.270 nan 0.000 0.494 189 V N 1.289 121.165 119.914 -0.063 0.000 2.583 189 V HA 0.335 4.454 4.120 -0.000 0.000 0.287 189 V C -1.901 174.125 176.094 -0.114 0.000 1.051 189 V CA -1.405 60.823 62.300 -0.121 0.000 1.010 189 V CB 1.235 32.961 31.823 -0.162 0.000 0.988 189 V HN 0.010 nan 8.190 nan 0.000 0.478 190 P HA 0.217 nan 4.420 nan 0.000 0.274 190 P C 0.542 177.724 177.300 -0.197 0.000 1.231 190 P CA -0.112 62.827 63.100 -0.268 0.000 0.790 190 P CB 0.608 31.891 31.700 -0.695 0.000 0.951 191 E N 1.012 121.232 120.200 0.032 0.000 2.070 191 E HA -0.264 4.085 4.350 -0.000 0.000 0.197 191 E C 1.688 178.382 176.600 0.158 0.000 1.004 191 E CA 1.723 58.269 56.400 0.243 0.000 0.805 191 E CB -0.582 29.282 29.700 0.272 0.000 0.744 191 E HN 0.655 nan 8.360 nan 0.000 0.451 192 Y N 0.409 120.782 120.300 0.121 0.000 2.352 192 Y HA -0.043 4.507 4.550 -0.000 0.000 0.292 192 Y C 1.889 177.829 175.900 0.066 0.000 1.136 192 Y CA 0.644 58.804 58.100 0.099 0.000 1.227 192 Y CB -0.202 38.305 38.460 0.078 0.000 0.991 192 Y HN -0.125 nan 8.280 nan 0.000 0.545 193 E N 0.990 121.000 120.200 -0.317 0.000 2.046 193 E HA -0.096 4.254 4.350 -0.000 0.000 0.190 193 E C 2.472 179.013 176.600 -0.098 0.000 0.982 193 E CA 1.282 57.564 56.400 -0.196 0.000 0.800 193 E CB -0.430 29.077 29.700 -0.323 0.000 0.756 193 E HN 0.469 nan 8.360 nan 0.000 0.449 194 V N 1.877 121.678 119.914 -0.189 0.000 2.295 194 V HA -0.277 3.842 4.120 -0.000 0.000 0.246 194 V C 2.517 178.550 176.094 -0.102 0.000 1.049 194 V CA 1.864 64.001 62.300 -0.272 0.000 1.024 194 V CB -1.020 30.369 31.823 -0.723 0.000 0.648 194 V HN 0.242 nan 8.190 nan 0.000 0.447 195 A N -0.160 122.676 122.820 0.027 0.000 1.903 195 A HA -0.249 4.071 4.320 -0.000 0.000 0.219 195 A C 2.242 179.883 177.584 0.094 0.000 1.191 195 A CA 2.290 54.398 52.037 0.118 0.000 0.638 195 A CB -0.659 18.476 19.000 0.224 0.000 0.823 195 A HN 0.518 nan 8.150 nan 0.000 0.451 196 L N -1.951 119.339 121.223 0.111 0.000 2.056 196 L HA -0.175 4.165 4.340 -0.000 0.000 0.207 196 L C 2.715 179.629 176.870 0.073 0.000 1.078 196 L CA 1.541 56.443 54.840 0.104 0.000 0.749 196 L CB -0.613 41.526 42.059 0.133 0.000 0.901 196 L HN 0.598 nan 8.230 nan 0.000 0.433 197 H N -0.092 118.961 119.070 -0.028 0.000 2.428 197 H HA -0.073 4.483 4.556 -0.000 0.000 0.296 197 H C 2.073 177.371 175.328 -0.049 0.000 1.062 197 H CA 1.220 57.242 56.048 -0.044 0.000 1.350 197 H CB 0.511 30.225 29.762 -0.081 0.000 1.403 197 H HN 0.336 nan 8.280 nan 0.000 0.533 198 A N -0.201 122.603 122.820 -0.027 0.000 1.872 198 A HA -0.099 4.221 4.320 -0.000 0.000 0.214 198 A C 2.559 180.088 177.584 -0.092 0.000 1.187 198 A CA 1.751 53.741 52.037 -0.079 0.000 0.614 198 A CB -0.794 18.167 19.000 -0.065 0.000 0.826 198 A HN 0.401 nan 8.150 nan 0.000 0.442 199 T N 0.103 114.626 114.554 -0.051 0.000 2.942 199 T HA -0.095 4.255 4.350 -0.000 0.000 0.265 199 T C 2.017 176.696 174.700 -0.036 0.000 1.062 199 T CA 1.376 63.460 62.100 -0.027 0.000 1.139 199 T CB -0.205 68.682 68.868 0.032 0.000 0.883 199 T HN 0.572 nan 8.240 nan 0.000 0.468 200 Q N 0.910 120.675 119.800 -0.060 0.000 2.135 200 Q HA -0.070 4.270 4.340 -0.000 0.000 0.204 200 Q C 2.742 178.681 176.000 -0.103 0.000 0.981 200 Q CA 1.430 57.187 55.803 -0.076 0.000 0.856 200 Q CB -0.358 28.316 28.738 -0.107 0.000 0.902 200 Q HN 0.547 nan 8.270 nan 0.000 0.425 201 A N 1.099 123.821 122.820 -0.162 0.000 1.908 201 A HA -0.209 4.110 4.320 -0.000 0.000 0.218 201 A C 2.090 179.630 177.584 -0.073 0.000 1.181 201 A CA 1.691 53.645 52.037 -0.138 0.000 0.627 201 A CB -0.486 18.409 19.000 -0.174 0.000 0.818 201 A HN 0.294 nan 8.150 nan 0.000 0.445 202 M N -1.036 118.525 119.600 -0.065 0.000 2.193 202 M HA -0.073 4.407 4.480 -0.000 0.000 0.265 202 M C 2.095 178.394 176.300 -0.002 0.000 1.071 202 M CA 1.084 56.363 55.300 -0.035 0.000 1.140 202 M CB -0.466 32.102 32.600 -0.053 0.000 1.369 202 M HN 0.206 nan 8.290 nan 0.000 0.423 203 V N 1.143 121.056 119.914 -0.000 0.000 2.250 203 V HA -0.335 3.784 4.120 -0.000 0.000 0.250 203 V C 2.375 178.482 176.094 0.022 0.000 1.060 203 V CA 2.096 64.408 62.300 0.020 0.000 1.030 203 V CB -0.890 30.944 31.823 0.020 0.000 0.643 203 V HN 0.464 nan 8.190 nan 0.000 0.445 204 R N 0.209 120.711 120.500 0.003 0.000 2.120 204 R HA -0.079 4.260 4.340 -0.000 0.000 0.234 204 R C 2.387 178.691 176.300 0.007 0.000 1.123 204 R CA 1.368 57.469 56.100 0.001 0.000 0.975 204 R CB -0.592 29.698 30.300 -0.017 0.000 0.866 204 R HN 0.556 nan 8.270 nan 0.000 0.446 205 A N 1.554 124.379 122.820 0.009 0.000 1.898 205 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 205 A C 2.174 179.794 177.584 0.061 0.000 1.181 205 A CA 1.040 53.089 52.037 0.021 0.000 0.620 205 A CB -0.386 18.626 19.000 0.019 0.000 0.819 205 A HN 0.155 nan 8.150 nan 0.000 0.442 206 I N -0.130 120.500 120.570 0.100 0.000 2.286 206 I HA -0.258 3.912 4.170 -0.000 0.000 0.248 206 I C 2.859 179.087 176.117 0.186 0.000 1.115 206 I CA 1.070 62.500 61.300 0.217 0.000 1.392 206 I CB -0.279 37.815 38.000 0.156 0.000 1.065 206 I HN 0.338 nan 8.210 nan 0.000 0.418 207 A N 0.137 123.012 122.820 0.092 0.000 1.968 207 A HA -0.183 4.136 4.320 -0.000 0.000 0.217 207 A C 1.992 179.593 177.584 0.028 0.000 1.169 207 A CA 1.467 53.544 52.037 0.067 0.000 0.638 207 A CB -0.464 18.561 19.000 0.041 0.000 0.812 207 A HN 0.348 nan 8.150 nan 0.000 0.446 208 D N -0.366 120.034 120.400 -0.001 0.000 2.092 208 D HA -0.116 4.523 4.640 -0.000 0.000 0.193 208 D C 1.826 178.058 176.300 -0.112 0.000 0.994 208 D CA 2.033 56.006 54.000 -0.046 0.000 0.828 208 D CB -0.344 40.423 40.800 -0.055 0.000 0.963 208 D HN 0.369 nan 8.370 nan 0.000 0.450 209 T N 0.214 114.661 114.554 -0.179 0.000 2.904 209 T HA -0.054 4.296 4.350 -0.000 0.000 0.267 209 T C 0.580 174.904 174.700 -0.626 0.000 1.059 209 T CA 0.679 62.473 62.100 -0.509 0.000 1.137 209 T CB 0.058 68.474 68.868 -0.754 0.000 0.879 209 T HN -0.070 nan 8.240 nan 0.000 0.467 210 F N 1.370 121.250 119.950 -0.116 0.000 2.556 210 F HA 0.457 4.984 4.527 -0.000 0.000 0.327 210 F C 0.135 175.881 175.800 -0.089 0.000 1.059 210 F CA -1.753 56.169 58.000 -0.131 0.000 0.953 210 F CB 1.315 40.245 39.000 -0.117 0.000 1.227 210 F HN -0.072 nan 8.300 nan 0.000 0.478 211 E N 0.647 120.903 120.200 0.094 0.000 2.212 211 E HA 0.321 4.671 4.350 -0.000 0.000 0.268 211 E C -0.992 175.632 176.600 0.039 0.000 0.902 211 E CA -0.594 55.828 56.400 0.036 0.000 0.779 211 E CB 1.720 31.417 29.700 -0.005 0.000 1.172 211 E HN 0.667 nan 8.360 nan 0.000 0.409 212 D N -0.268 120.147 120.400 0.024 0.000 3.079 212 D HA -0.154 4.485 4.640 -0.000 0.000 0.214 212 D C -0.133 176.176 176.300 0.016 0.000 1.145 212 D CA 0.782 54.790 54.000 0.013 0.000 0.958 212 D CB -1.420 39.377 40.800 -0.004 0.000 1.117 212 D HN 0.316 nan 8.370 nan 0.000 0.416 213 V N 0.523 120.459 119.914 0.036 0.000 2.775 213 V HA 0.088 4.208 4.120 -0.000 0.000 0.299 213 V C 0.625 176.731 176.094 0.020 0.000 1.062 213 V CA 0.116 62.428 62.300 0.020 0.000 1.063 213 V CB 1.347 33.204 31.823 0.056 0.000 0.994 213 V HN -0.011 nan 8.190 nan 0.000 0.483 214 E N 5.700 125.905 120.200 0.009 0.000 2.109 214 E HA 0.284 4.634 4.350 -0.000 0.000 0.278 214 E C -1.137 175.479 176.600 0.027 0.000 0.954 214 E CA -0.730 55.686 56.400 0.026 0.000 0.779 214 E CB 1.227 30.948 29.700 0.034 0.000 1.093 214 E HN 0.357 nan 8.360 nan 0.000 0.401 215 L N 5.291 126.536 121.223 0.037 0.000 2.363 215 L HA 0.340 4.680 4.340 -0.000 0.000 0.286 215 L C -0.076 176.826 176.870 0.053 0.000 1.106 215 L CA 0.725 55.592 54.840 0.044 0.000 0.859 215 L CB -1.018 41.068 42.059 0.045 0.000 1.223 215 L HN 0.574 nan 8.230 nan 0.000 0.446 216 M N 1.781 121.419 119.600 0.063 0.000 2.631 216 M HA 0.425 4.905 4.480 -0.000 0.000 0.288 216 M C 0.380 176.748 176.300 0.113 0.000 1.260 216 M CA -0.754 54.591 55.300 0.076 0.000 0.842 216 M CB 2.017 34.658 32.600 0.069 0.000 1.743 216 M HN 0.258 nan 8.290 nan 0.000 0.461 217 D N -1.146 119.331 120.400 0.128 0.000 2.729 217 D HA -0.143 4.497 4.640 -0.000 0.000 0.190 217 D C -0.159 176.356 176.300 0.358 0.000 1.089 217 D CA 1.857 55.975 54.000 0.198 0.000 1.041 217 D CB -1.540 39.393 40.800 0.221 0.000 1.112 217 D HN 0.779 nan 8.370 nan 0.000 0.413 218 T N 1.313 116.029 114.554 0.271 0.000 2.822 218 T HA 0.201 4.551 4.350 -0.000 0.000 0.288 218 T C 0.494 175.377 174.700 0.304 0.000 0.991 218 T CA 0.626 62.874 62.100 0.247 0.000 1.176 218 T CB -0.165 68.763 68.868 0.101 0.000 0.951 218 T HN 0.361 nan 8.240 nan 0.000 0.526 219 W N 1.725 123.033 121.300 0.012 0.000 2.967 219 W HA 0.756 5.416 4.660 -0.000 0.000 0.342 219 W C -0.993 175.538 176.519 0.021 0.000 1.162 219 W CA -1.047 56.273 57.345 -0.042 0.000 1.085 219 W CB 0.942 30.279 29.460 -0.205 0.000 1.460 219 W HN 0.321 nan 8.180 nan 0.000 0.584 220 T N 1.566 116.149 114.554 0.049 0.000 2.863 220 T HA 0.307 4.657 4.350 -0.000 0.000 0.285 220 T C -1.632 173.167 174.700 0.166 0.000 1.009 220 T CA -0.311 61.785 62.100 -0.007 0.000 0.989 220 T CB 1.081 69.968 68.868 0.032 0.000 1.004 220 T HN 0.349 nan 8.240 nan 0.000 0.455 221 W N 3.291 124.819 121.300 0.381 0.000 2.329 221 W HA 0.543 5.203 4.660 -0.000 0.000 0.312 221 W C -1.017 175.620 176.519 0.196 0.000 1.054 221 W CA -1.677 55.853 57.345 0.309 0.000 1.245 221 W CB 0.704 30.371 29.460 0.345 0.000 1.255 221 W HN 0.524 nan 8.180 nan 0.000 0.436 222 F N 4.269 124.378 119.950 0.265 0.000 2.434 222 F HA 0.411 4.938 4.527 -0.000 0.000 0.355 222 F C -0.378 175.461 175.800 0.064 0.000 1.115 222 F CA -0.539 57.522 58.000 0.101 0.000 1.010 222 F CB 0.864 39.888 39.000 0.040 0.000 1.234 222 F HN 0.211 nan 8.300 nan 0.000 0.439 223 Q N 3.860 123.261 119.800 -0.664 0.000 2.293 223 Q HA 0.564 4.904 4.340 -0.000 0.000 0.261 223 Q C -0.816 174.774 176.000 -0.684 0.000 0.960 223 Q CA -0.911 54.591 55.803 -0.502 0.000 0.882 223 Q CB 2.076 30.631 28.738 -0.306 0.000 1.275 223 Q HN 0.677 nan 8.270 nan 0.000 0.445 224 S N 0.841 116.271 115.700 -0.451 0.000 2.526 224 S HA 0.868 5.338 4.470 -0.000 0.000 0.293 224 S C 0.576 175.019 174.600 -0.262 0.000 1.092 224 S CA 0.023 57.993 58.200 -0.382 0.000 0.980 224 S CB 1.758 64.803 63.200 -0.259 0.000 1.048 224 S HN 0.979 nan 8.310 nan 0.000 0.483 225 G N 2.717 111.361 108.800 -0.261 0.000 2.574 225 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.301 225 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.301 225 G C 0.718 175.519 174.900 -0.165 0.000 1.166 225 G CA 0.427 45.422 45.100 -0.175 0.000 0.971 225 G HN 1.331 nan 8.290 nan 0.000 0.542 226 I N 2.041 122.540 120.570 -0.118 0.000 2.928 226 I HA 0.012 4.182 4.170 -0.000 0.000 0.266 226 I C 1.972 178.008 176.117 -0.135 0.000 1.234 226 I CA 1.174 62.407 61.300 -0.111 0.000 1.483 226 I CB -0.235 37.721 38.000 -0.075 0.000 1.097 226 I HN 0.411 nan 8.210 nan 0.000 0.455 227 N N 0.453 119.062 118.700 -0.151 0.000 2.550 227 N HA -0.061 4.679 4.740 -0.000 0.000 0.186 227 N C 1.125 176.512 175.510 -0.204 0.000 1.110 227 N CA 0.884 53.837 53.050 -0.162 0.000 0.912 227 N CB -0.111 38.284 38.487 -0.154 0.000 0.968 227 N HN 0.288 nan 8.380 nan 0.000 0.448 228 T N 0.688 115.101 114.554 -0.236 0.000 3.252 228 T HA -0.042 4.308 4.350 -0.000 0.000 0.250 228 T C 1.077 175.653 174.700 -0.207 0.000 1.123 228 T CA 0.189 62.134 62.100 -0.259 0.000 1.006 228 T CB -0.029 68.630 68.868 -0.349 0.000 0.992 228 T HN 0.372 nan 8.240 nan 0.000 0.547 229 D N 0.928 121.226 120.400 -0.171 0.000 2.340 229 D HA 0.104 4.744 4.640 -0.000 0.000 0.220 229 D C 0.797 177.018 176.300 -0.132 0.000 1.039 229 D CA -0.102 53.817 54.000 -0.134 0.000 0.866 229 D CB 0.135 40.869 40.800 -0.109 0.000 0.913 229 D HN 0.365 nan 8.370 nan 0.000 0.523 230 G N -0.535 108.160 108.800 -0.175 0.000 2.732 230 G HA2 0.498 4.458 3.960 -0.000 0.000 0.295 230 G HA3 0.498 4.458 3.960 -0.000 0.000 0.295 230 G C 0.633 175.364 174.900 -0.282 0.000 1.456 230 G CA -0.219 44.748 45.100 -0.221 0.000 1.050 230 G HN 0.095 nan 8.290 nan 0.000 0.525 231 A N 1.392 124.018 122.820 -0.323 0.000 2.032 231 A HA -0.104 4.215 4.320 -0.000 0.000 0.221 231 A C 1.324 178.774 177.584 -0.225 0.000 1.165 231 A CA 1.480 53.366 52.037 -0.251 0.000 0.645 231 A CB -0.520 18.202 19.000 -0.462 0.000 0.807 231 A HN 0.808 nan 8.150 nan 0.000 0.453 232 H N -0.854 117.876 119.070 -0.568 0.000 2.487 232 H HA 0.154 4.710 4.556 -0.000 0.000 0.290 232 H C -0.529 174.029 175.328 -1.283 0.000 1.081 232 H CA -0.897 54.469 56.048 -1.136 0.000 1.116 232 H CB 0.117 29.451 29.762 -0.712 0.000 1.560 232 H HN 0.321 nan 8.280 nan 0.000 0.548 233 N N 2.523 120.754 118.700 -0.781 0.000 2.488 233 N HA 0.106 4.846 4.740 -0.000 0.000 0.274 233 N C -2.592 172.536 175.510 -0.636 0.000 1.111 233 N CA -1.915 50.803 53.050 -0.553 0.000 0.974 233 N CB 0.961 39.258 38.487 -0.316 0.000 1.089 233 N HN 0.122 nan 8.380 nan 0.000 0.465 234 P HA 0.019 nan 4.420 nan 0.000 0.267 234 P C -0.085 177.230 177.300 0.026 0.000 1.205 234 P CA -0.246 62.798 63.100 -0.093 0.000 0.765 234 P CB 0.494 32.153 31.700 -0.068 0.000 0.828 235 V N 3.483 123.520 119.914 0.206 0.000 2.790 235 V HA -0.026 4.094 4.120 -0.000 0.000 0.304 235 V C 1.304 177.478 176.094 0.134 0.000 1.142 235 V CA 1.125 63.554 62.300 0.215 0.000 1.282 235 V CB -0.486 31.513 31.823 0.293 0.000 0.877 235 V HN 0.808 nan 8.190 nan 0.000 0.504 236 T N 0.416 115.053 114.554 0.138 0.000 2.762 236 T HA 0.430 4.780 4.350 -0.000 0.000 0.272 236 T C 0.706 175.541 174.700 0.226 0.000 0.982 236 T CA 0.085 62.254 62.100 0.116 0.000 1.013 236 T CB 1.723 70.622 68.868 0.051 0.000 1.309 236 T HN 0.740 nan 8.240 nan 0.000 0.572 237 T N -2.123 112.547 114.554 0.193 0.000 3.163 237 T HA 0.291 4.641 4.350 -0.000 0.000 0.252 237 T C 0.728 175.536 174.700 0.181 0.000 1.056 237 T CA -0.558 61.733 62.100 0.318 0.000 0.947 237 T CB -0.407 68.599 68.868 0.230 0.000 1.016 237 T HN 0.577 nan 8.240 nan 0.000 0.554 238 R N 2.106 122.671 120.500 0.108 0.000 2.566 238 R HA 0.087 4.427 4.340 -0.000 0.000 0.273 238 R C -0.114 176.215 176.300 0.048 0.000 0.981 238 R CA 0.531 56.665 56.100 0.056 0.000 1.091 238 R CB 0.383 30.696 30.300 0.022 0.000 0.924 238 R HN 0.456 nan 8.270 nan 0.000 0.411 239 K N 2.126 122.544 120.400 0.029 0.000 2.174 239 K HA 0.195 4.514 4.320 -0.000 0.000 0.275 239 K C -0.498 176.110 176.600 0.014 0.000 1.015 239 K CA -0.682 55.614 56.287 0.013 0.000 0.933 239 K CB 1.497 34.001 32.500 0.005 0.000 1.025 239 K HN 0.212 nan 8.250 nan 0.000 0.463 240 V N 3.879 123.807 119.914 0.024 0.000 2.470 240 V HA 0.005 4.125 4.120 -0.000 0.000 0.276 240 V C 0.162 176.260 176.094 0.006 0.000 1.040 240 V CA -0.407 61.906 62.300 0.022 0.000 1.008 240 V CB 0.218 32.079 31.823 0.064 0.000 0.990 240 V HN 0.708 nan 8.190 nan 0.000 0.477 241 N N 4.648 123.347 118.700 -0.001 0.000 2.473 241 N HA 0.270 5.009 4.740 -0.000 0.000 0.291 241 N C -0.209 175.292 175.510 -0.015 0.000 1.083 241 N CA -0.665 52.389 53.050 0.006 0.000 0.951 241 N CB 1.448 39.947 38.487 0.019 0.000 1.164 241 N HN 0.555 nan 8.380 nan 0.000 0.480 242 K N 0.490 120.885 120.400 -0.008 0.000 2.550 242 K HA -0.049 4.271 4.320 -0.000 0.000 0.280 242 K C 1.121 177.583 176.600 -0.230 0.000 0.987 242 K CA 0.953 57.190 56.287 -0.083 0.000 1.048 242 K CB 0.126 32.643 32.500 0.028 0.000 0.879 242 K HN 0.888 nan 8.250 nan 0.000 0.491 243 G N 2.426 110.980 108.800 -0.411 0.000 2.320 243 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.242 243 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.242 243 G C -0.037 174.936 174.900 0.121 0.000 1.033 243 G CA 0.164 45.089 45.100 -0.291 0.000 0.620 243 G HN 0.681 nan 8.290 nan 0.000 0.517 244 D N 0.625 121.025 120.400 -0.001 0.000 2.478 244 D HA 0.286 4.926 4.640 -0.000 0.000 0.234 244 D C 0.908 176.989 176.300 -0.366 0.000 1.154 244 D CA -0.007 53.939 54.000 -0.089 0.000 0.874 244 D CB 0.773 41.487 40.800 -0.143 0.000 1.198 244 D HN 0.472 nan 8.370 nan 0.000 0.455 245 I N 2.202 122.438 120.570 -0.557 0.000 2.529 245 I HA 0.130 4.300 4.170 -0.000 0.000 0.284 245 I C -0.619 174.954 176.117 -0.907 0.000 1.082 245 I CA -0.214 60.340 61.300 -1.242 0.000 1.406 245 I CB 0.264 37.621 38.000 -1.072 0.000 1.405 245 I HN 0.143 nan 8.210 nan 0.000 0.548 246 L N 6.330 126.941 121.223 -1.021 0.000 2.323 246 L HA 0.533 4.873 4.340 -0.000 0.000 0.265 246 L C -0.487 176.002 176.870 -0.634 0.000 1.012 246 L CA -0.535 53.874 54.840 -0.717 0.000 0.820 246 L CB 1.968 43.737 42.059 -0.482 0.000 1.334 246 L HN 0.491 nan 8.230 nan 0.000 0.427 247 S N 1.755 117.096 115.700 -0.598 0.000 2.571 247 S HA 0.611 5.081 4.470 -0.000 0.000 0.284 247 S C -1.270 173.167 174.600 -0.270 0.000 1.128 247 S CA -0.620 57.365 58.200 -0.358 0.000 0.970 247 S CB 1.381 64.404 63.200 -0.296 0.000 1.039 247 S HN 0.567 nan 8.310 nan 0.000 0.485 248 L N 5.281 126.466 121.223 -0.062 0.000 2.295 248 L HA 0.698 5.037 4.340 -0.000 0.000 0.285 248 L C -1.175 175.652 176.870 -0.072 0.000 1.035 248 L CA -0.413 54.460 54.840 0.056 0.000 0.806 248 L CB 0.814 42.871 42.059 -0.004 0.000 1.214 248 L HN 0.704 nan 8.230 nan 0.000 0.426 249 N N 4.916 123.553 118.700 -0.104 0.000 2.454 249 N HA 0.376 5.116 4.740 -0.000 0.000 0.291 249 N C -1.814 173.208 175.510 -0.814 0.000 1.079 249 N CA -0.446 52.366 53.050 -0.396 0.000 0.893 249 N CB 1.959 40.445 38.487 -0.002 0.000 1.512 249 N HN 0.495 nan 8.380 nan 0.000 0.497 250 C N 2.092 120.679 119.300 -1.188 0.000 2.431 250 C HA 0.581 5.041 4.460 -0.000 0.000 0.321 250 C C -1.018 173.246 174.990 -1.211 0.000 1.202 250 C CA -0.635 57.818 59.018 -0.942 0.000 1.398 250 C CB -0.187 27.227 27.740 -0.543 0.000 2.047 250 C HN 0.668 nan 8.230 nan 0.000 0.465 251 F N 3.917 123.445 119.950 -0.703 0.000 2.676 251 F HA 0.378 4.905 4.527 -0.000 0.000 0.371 251 F C -2.301 173.159 175.800 -0.568 0.000 1.141 251 F CA -2.446 55.030 58.000 -0.874 0.000 1.133 251 F CB 0.702 38.670 39.000 -1.719 0.000 1.376 251 F HN 0.286 nan 8.300 nan 0.000 0.491 252 P HA 0.167 nan 4.420 nan 0.000 0.276 252 P C -0.335 176.957 177.300 -0.013 0.000 1.235 252 P CA -0.090 62.960 63.100 -0.083 0.000 0.772 252 P CB 0.803 32.475 31.700 -0.048 0.000 0.871 253 M N 4.657 124.295 119.600 0.064 0.000 2.023 253 M HA 0.384 4.864 4.480 -0.000 0.000 0.325 253 M C -0.475 175.876 176.300 0.085 0.000 0.963 253 M CA -0.321 55.061 55.300 0.137 0.000 0.928 253 M CB 0.317 33.049 32.600 0.219 0.000 1.429 253 M HN 0.258 nan 8.290 nan 0.000 0.404 254 I N 2.343 122.953 120.570 0.066 0.000 2.382 254 I HA 0.422 4.592 4.170 -0.000 0.000 0.285 254 I C 0.898 177.019 176.117 0.006 0.000 1.007 254 I CA -0.667 60.588 61.300 -0.075 0.000 1.142 254 I CB 1.701 39.545 38.000 -0.261 0.000 1.289 254 I HN 0.857 nan 8.210 nan 0.000 0.453 255 A N 4.779 127.590 122.820 -0.014 0.000 2.783 255 A HA -0.131 4.189 4.320 -0.000 0.000 0.292 255 A C 1.514 179.255 177.584 0.260 0.000 1.495 255 A CA 1.069 53.146 52.037 0.067 0.000 0.787 255 A CB -1.829 17.146 19.000 -0.041 0.000 1.017 255 A HN 1.808 nan 8.150 nan 0.000 0.516 256 G N -3.635 105.290 108.800 0.207 0.000 2.199 256 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.254 256 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.254 256 G C -0.001 174.981 174.900 0.136 0.000 0.982 256 G CA 0.688 45.917 45.100 0.215 0.000 0.632 256 G HN 1.434 nan 8.290 nan 0.000 0.529 257 Y N 0.235 120.636 120.300 0.168 0.000 2.365 257 Y HA 0.570 5.120 4.550 -0.000 0.000 0.340 257 Y C 0.421 176.446 175.900 0.208 0.000 1.016 257 Y CA -1.101 57.119 58.100 0.200 0.000 1.196 257 Y CB 0.558 39.137 38.460 0.198 0.000 1.167 257 Y HN 0.265 nan 8.280 nan 0.000 0.509 258 Y N 4.035 124.405 120.300 0.117 0.000 2.323 258 Y HA 0.588 5.138 4.550 -0.000 0.000 0.331 258 Y C 0.078 176.149 175.900 0.285 0.000 1.092 258 Y CA -0.588 57.577 58.100 0.108 0.000 1.150 258 Y CB 0.953 39.392 38.460 -0.036 0.000 1.200 258 Y HN 0.697 nan 8.280 nan 0.000 0.472 259 T N 2.018 116.384 114.554 -0.314 0.000 2.787 259 T HA 0.935 5.285 4.350 -0.000 0.000 0.297 259 T C -1.206 173.174 174.700 -0.534 0.000 1.221 259 T CA -0.570 61.433 62.100 -0.162 0.000 1.006 259 T CB 1.419 70.296 68.868 0.014 0.000 1.328 259 T HN 1.215 nan 8.240 nan 0.000 0.509 260 A N 0.515 123.175 122.820 -0.268 0.000 2.594 260 A HA 0.709 5.028 4.320 -0.000 0.000 0.296 260 A C -2.030 175.344 177.584 -0.351 0.000 1.061 260 A CA -0.791 50.969 52.037 -0.460 0.000 0.689 260 A CB 1.562 20.322 19.000 -0.401 0.000 1.280 260 A HN 1.253 nan 8.150 nan 0.000 0.406 261 L N 0.986 121.939 121.223 -0.450 0.000 2.341 261 L HA 0.847 5.187 4.340 -0.000 0.000 0.278 261 L C -0.488 176.164 176.870 -0.364 0.000 1.005 261 L CA 0.144 54.821 54.840 -0.271 0.000 0.818 261 L CB 1.491 43.376 42.059 -0.289 0.000 1.259 261 L HN 0.763 nan 8.230 nan 0.000 0.418 262 E N 4.398 124.525 120.200 -0.123 0.000 2.292 262 E HA 0.669 5.019 4.350 -0.000 0.000 0.272 262 E C -1.287 175.339 176.600 0.043 0.000 0.881 262 E CA -0.907 55.452 56.400 -0.068 0.000 0.754 262 E CB 2.472 32.199 29.700 0.044 0.000 1.201 262 E HN 0.418 nan 8.360 nan 0.000 0.425 263 R N 0.843 121.352 120.500 0.015 0.000 2.548 263 R HA 0.311 4.651 4.340 -0.000 0.000 0.280 263 R C -1.147 175.173 176.300 0.033 0.000 1.061 263 R CA -0.434 55.726 56.100 0.100 0.000 0.915 263 R CB 2.080 32.488 30.300 0.181 0.000 1.210 263 R HN 0.422 nan 8.270 nan 0.000 0.442 264 T N 4.758 119.331 114.554 0.032 0.000 2.930 264 T HA 0.386 4.736 4.350 -0.000 0.000 0.306 264 T C -0.070 174.521 174.700 -0.182 0.000 1.045 264 T CA 0.019 61.961 62.100 -0.264 0.000 1.134 264 T CB 0.135 68.676 68.868 -0.545 0.000 0.961 264 T HN 0.444 nan 8.240 nan 0.000 0.545 265 L N -0.494 120.486 121.223 -0.406 0.000 2.600 265 L HA 0.890 5.230 4.340 -0.000 0.000 0.257 265 L C -1.685 174.890 176.870 -0.491 0.000 1.048 265 L CA -1.375 53.354 54.840 -0.186 0.000 0.869 265 L CB 1.718 43.823 42.059 0.078 0.000 1.482 265 L HN 0.428 nan 8.230 nan 0.000 0.408 266 F N 0.770 120.648 119.950 -0.119 0.000 2.599 266 F HA 0.671 5.198 4.527 -0.000 0.000 0.311 266 F C -0.754 175.024 175.800 -0.036 0.000 1.076 266 F CA -0.651 57.271 58.000 -0.130 0.000 0.937 266 F CB 2.350 41.283 39.000 -0.111 0.000 1.282 266 F HN 0.397 nan 8.300 nan 0.000 0.460 267 L N 2.559 123.835 121.223 0.089 0.000 2.265 267 L HA 0.473 4.813 4.340 -0.000 0.000 0.289 267 L C 0.315 177.198 176.870 0.023 0.000 1.033 267 L CA 0.296 55.173 54.840 0.061 0.000 0.814 267 L CB 0.577 42.649 42.059 0.021 0.000 1.203 267 L HN 0.771 nan 8.230 nan 0.000 0.423 268 D N 1.415 121.868 120.400 0.089 0.000 2.304 268 D HA -0.249 4.391 4.640 -0.000 0.000 0.162 268 D C -0.335 176.106 176.300 0.234 0.000 1.458 268 D CA 2.309 56.401 54.000 0.152 0.000 1.334 268 D CB -0.702 40.216 40.800 0.196 0.000 1.250 268 D HN 1.009 nan 8.370 nan 0.000 0.458 269 H N -3.075 116.079 119.070 0.139 0.000 2.919 269 H HA 0.448 5.004 4.556 -0.000 0.000 0.270 269 H C -1.503 173.837 175.328 0.020 0.000 1.412 269 H CA -0.399 55.697 56.048 0.081 0.000 1.261 269 H CB 0.326 30.121 29.762 0.055 0.000 1.850 269 H HN 0.185 nan 8.280 nan 0.000 0.478 270 C N 2.672 121.988 119.300 0.027 0.000 2.441 270 C HA 0.601 5.061 4.460 -0.000 0.000 0.318 270 C C 0.934 175.922 174.990 -0.002 0.000 1.222 270 C CA 0.408 59.193 59.018 -0.388 0.000 1.474 270 C CB 0.601 27.994 27.740 -0.577 0.000 2.125 270 C HN 0.908 nan 8.230 nan 0.000 0.479 271 S N 4.157 119.915 115.700 0.098 0.000 2.606 271 S HA 0.138 4.608 4.470 -0.000 0.000 0.257 271 S C 0.888 175.529 174.600 0.069 0.000 1.327 271 S CA 0.217 58.488 58.200 0.118 0.000 0.984 271 S CB 0.553 63.815 63.200 0.103 0.000 0.941 271 S HN 0.788 nan 8.310 nan 0.000 0.576 272 D N 1.006 121.431 120.400 0.042 0.000 2.123 272 D HA -0.108 4.532 4.640 -0.000 0.000 0.196 272 D C 1.384 177.708 176.300 0.041 0.000 0.992 272 D CA 1.873 55.893 54.000 0.035 0.000 0.833 272 D CB -0.692 40.119 40.800 0.019 0.000 0.954 272 D HN 0.718 nan 8.370 nan 0.000 0.455 273 D N -0.820 119.581 120.400 0.000 0.000 2.183 273 D HA -0.095 4.545 4.640 -0.000 0.000 0.203 273 D C 1.940 178.272 176.300 0.053 0.000 0.969 273 D CA 0.792 54.778 54.000 -0.023 0.000 0.842 273 D CB 0.024 40.753 40.800 -0.119 0.000 0.957 273 D HN 0.274 nan 8.370 nan 0.000 0.484 274 H N -0.295 118.842 119.070 0.113 0.000 2.384 274 H HA 0.076 4.632 4.556 -0.000 0.000 0.300 274 H C 1.987 177.442 175.328 0.212 0.000 1.057 274 H CA 0.402 56.590 56.048 0.234 0.000 1.370 274 H CB -0.392 29.424 29.762 0.090 0.000 1.417 274 H HN 0.090 nan 8.280 nan 0.000 0.527 275 L N 1.471 122.844 121.223 0.250 0.000 2.013 275 L HA -0.190 4.150 4.340 -0.000 0.000 0.212 275 L C 2.685 179.653 176.870 0.164 0.000 1.073 275 L CA 1.813 56.785 54.840 0.220 0.000 0.753 275 L CB -0.533 41.586 42.059 0.101 0.000 0.890 275 L HN 0.070 nan 8.230 nan 0.000 0.432 276 R N -0.942 119.619 120.500 0.102 0.000 2.117 276 R HA -0.190 4.150 4.340 -0.000 0.000 0.243 276 R C 2.164 178.478 176.300 0.024 0.000 1.143 276 R CA 2.016 58.151 56.100 0.058 0.000 0.968 276 R CB -0.367 29.965 30.300 0.054 0.000 0.863 276 R HN 0.488 nan 8.270 nan 0.000 0.444 277 L N -1.290 119.931 121.223 -0.005 0.000 2.249 277 L HA -0.050 4.290 4.340 -0.000 0.000 0.207 277 L C 2.166 178.844 176.870 -0.319 0.000 1.090 277 L CA 0.194 54.892 54.840 -0.237 0.000 0.802 277 L CB -0.402 41.378 42.059 -0.464 0.000 0.947 277 L HN 0.333 nan 8.230 nan 0.000 0.453 278 W N 1.191 122.311 121.300 -0.300 0.000 2.379 278 W HA -0.155 4.505 4.660 -0.000 0.000 0.307 278 W C 2.485 178.996 176.519 -0.013 0.000 1.200 278 W CA 1.262 58.575 57.345 -0.053 0.000 1.297 278 W CB -0.430 29.153 29.460 0.205 0.000 1.140 278 W HN 0.220 nan 8.180 nan 0.000 0.507 279 Q N -0.177 119.667 119.800 0.074 0.000 2.135 279 Q HA -0.189 4.151 4.340 -0.000 0.000 0.204 279 Q C 2.079 178.037 176.000 -0.070 0.000 0.981 279 Q CA 2.125 57.897 55.803 -0.052 0.000 0.856 279 Q CB -0.904 27.800 28.738 -0.057 0.000 0.902 279 Q HN 0.157 nan 8.270 nan 0.000 0.425 280 V N 1.870 121.717 119.914 -0.112 0.000 2.219 280 V HA -0.318 3.802 4.120 -0.000 0.000 0.248 280 V C 2.077 178.123 176.094 -0.080 0.000 1.053 280 V CA 2.220 64.376 62.300 -0.241 0.000 1.009 280 V CB -0.912 30.804 31.823 -0.179 0.000 0.636 280 V HN 0.394 nan 8.190 nan 0.000 0.445 281 N N 0.045 118.807 118.700 0.103 0.000 2.137 281 N HA -0.160 4.580 4.740 -0.000 0.000 0.190 281 N C 1.476 177.066 175.510 0.134 0.000 1.017 281 N CA 1.479 54.676 53.050 0.244 0.000 0.859 281 N CB -0.339 38.334 38.487 0.309 0.000 1.002 281 N HN 0.282 nan 8.380 nan 0.000 0.428 282 V N 0.328 120.308 119.914 0.110 0.000 2.759 282 V HA -0.107 4.013 4.120 -0.000 0.000 0.256 282 V C 2.203 178.294 176.094 -0.005 0.000 1.080 282 V CA 1.461 63.789 62.300 0.046 0.000 1.101 282 V CB -0.431 31.415 31.823 0.038 0.000 0.698 282 V HN 0.435 nan 8.190 nan 0.000 0.477 283 E N -0.054 120.111 120.200 -0.058 0.000 2.076 283 E HA -0.137 4.213 4.350 -0.000 0.000 0.190 283 E C 2.200 178.706 176.600 -0.158 0.000 0.979 283 E CA 1.145 57.483 56.400 -0.104 0.000 0.807 283 E CB 0.133 29.744 29.700 -0.148 0.000 0.761 283 E HN 0.414 nan 8.360 nan 0.000 0.454 284 V N 0.773 120.540 119.914 -0.245 0.000 2.594 284 V HA -0.225 3.895 4.120 -0.000 0.000 0.253 284 V C 2.215 178.185 176.094 -0.206 0.000 1.069 284 V CA 2.139 64.230 62.300 -0.349 0.000 1.082 284 V CB -0.682 30.720 31.823 -0.703 0.000 0.680 284 V HN 0.403 nan 8.190 nan 0.000 0.469 285 H N 1.193 120.144 119.070 -0.199 0.000 2.299 285 H HA -0.137 4.419 4.556 -0.000 0.000 0.302 285 H C 2.239 177.442 175.328 -0.209 0.000 1.078 285 H CA 2.157 58.086 56.048 -0.198 0.000 1.323 285 H CB -0.058 29.557 29.762 -0.244 0.000 1.381 285 H HN 0.522 nan 8.280 nan 0.000 0.498 286 E N 0.051 120.086 120.200 -0.275 0.000 2.267 286 E HA -0.171 4.179 4.350 -0.000 0.000 0.197 286 E C 2.238 178.721 176.600 -0.194 0.000 0.998 286 E CA 0.650 56.914 56.400 -0.225 0.000 0.830 286 E CB -0.106 29.561 29.700 -0.055 0.000 0.751 286 E HN 0.626 nan 8.360 nan 0.000 0.491 287 A N 1.510 124.215 122.820 -0.191 0.000 1.872 287 A HA -0.017 4.303 4.320 -0.000 0.000 0.214 287 A C 2.495 179.952 177.584 -0.212 0.000 1.187 287 A CA 1.400 53.329 52.037 -0.179 0.000 0.614 287 A CB -1.070 17.822 19.000 -0.179 0.000 0.826 287 A HN 0.342 nan 8.150 nan 0.000 0.442 288 G N 0.124 108.762 108.800 -0.271 0.000 2.440 288 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.218 288 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.218 288 G C 1.537 176.290 174.900 -0.245 0.000 1.154 288 G CA 1.131 46.063 45.100 -0.280 0.000 0.767 288 G HN 0.431 nan 8.290 nan 0.000 0.552 289 L N -0.067 120.976 121.223 -0.300 0.000 2.079 289 L HA -0.086 4.254 4.340 -0.000 0.000 0.210 289 L C 2.750 179.523 176.870 -0.162 0.000 1.081 289 L CA 1.426 56.120 54.840 -0.243 0.000 0.752 289 L CB -0.243 41.659 42.059 -0.262 0.000 0.896 289 L HN 0.173 nan 8.230 nan 0.000 0.433 290 K N -0.097 120.212 120.400 -0.152 0.000 2.432 290 K HA 0.034 4.354 4.320 -0.000 0.000 0.196 290 K C 1.630 178.167 176.600 -0.105 0.000 1.038 290 K CA 0.555 56.775 56.287 -0.111 0.000 0.986 290 K CB 0.104 32.548 32.500 -0.094 0.000 0.782 290 K HN 0.315 nan 8.250 nan 0.000 0.485 291 L N 0.972 122.120 121.223 -0.126 0.000 2.592 291 L HA 0.129 4.469 4.340 -0.000 0.000 0.227 291 L C 0.177 176.990 176.870 -0.094 0.000 1.127 291 L CA -0.194 54.581 54.840 -0.109 0.000 0.884 291 L CB 0.206 42.186 42.059 -0.132 0.000 1.065 291 L HN 0.072 nan 8.230 nan 0.000 0.457 292 I N 1.948 122.459 120.570 -0.098 0.000 2.322 292 I HA 0.265 4.435 4.170 -0.000 0.000 0.292 292 I C 0.016 176.095 176.117 -0.063 0.000 1.060 292 I CA 0.402 61.655 61.300 -0.079 0.000 1.309 292 I CB 0.420 38.368 38.000 -0.087 0.000 1.415 292 I HN 0.079 nan 8.210 nan 0.000 0.492 293 K N 7.233 127.604 120.400 -0.048 0.000 2.575 293 K HA 0.453 4.773 4.320 -0.000 0.000 0.279 293 K C -2.851 173.733 176.600 -0.027 0.000 0.969 293 K CA -1.502 54.761 56.287 -0.039 0.000 0.868 293 K CB 2.599 35.076 32.500 -0.038 0.000 1.457 293 K HN 0.111 nan 8.250 nan 0.000 0.426 294 P HA 0.064 nan 4.420 nan 0.000 0.271 294 P C 0.658 177.953 177.300 -0.008 0.000 1.216 294 P CA 0.841 63.935 63.100 -0.010 0.000 0.776 294 P CB 0.675 32.371 31.700 -0.006 0.000 0.881 295 G N 1.937 110.735 108.800 -0.003 0.000 2.420 295 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.221 295 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.221 295 G C 0.444 175.340 174.900 -0.006 0.000 1.117 295 G CA 0.115 45.212 45.100 -0.004 0.000 0.657 295 G HN 0.857 nan 8.290 nan 0.000 0.512 296 A N 1.323 124.136 122.820 -0.011 0.000 2.561 296 A HA 0.506 4.826 4.320 -0.000 0.000 0.234 296 A C 0.796 178.376 177.584 -0.006 0.000 1.055 296 A CA 0.887 52.914 52.037 -0.016 0.000 0.756 296 A CB 0.034 19.018 19.000 -0.026 0.000 0.986 296 A HN 0.661 nan 8.150 nan 0.000 0.505 297 R N 1.940 122.437 120.500 -0.005 0.000 2.349 297 R HA 0.241 4.581 4.340 -0.000 0.000 0.299 297 R C 0.758 177.061 176.300 0.005 0.000 1.027 297 R CA -0.520 55.582 56.100 0.004 0.000 0.958 297 R CB 0.756 31.061 30.300 0.008 0.000 1.047 297 R HN 0.835 nan 8.270 nan 0.000 0.468 298 C N 0.969 120.280 119.300 0.019 0.000 2.391 298 C HA -0.195 4.265 4.460 -0.000 0.000 0.276 298 C C 2.803 177.816 174.990 0.039 0.000 1.217 298 C CA 1.295 60.334 59.018 0.034 0.000 1.766 298 C CB -0.662 27.110 27.740 0.053 0.000 2.046 298 C HN 0.909 nan 8.230 nan 0.000 0.475 299 S N 0.285 116.006 115.700 0.035 0.000 2.368 299 S HA -0.156 4.314 4.470 -0.000 0.000 0.225 299 S C 1.487 176.101 174.600 0.023 0.000 1.030 299 S CA 1.678 59.900 58.200 0.037 0.000 0.999 299 S CB -0.354 62.862 63.200 0.028 0.000 0.844 299 S HN 0.585 nan 8.310 nan 0.000 0.459 300 D N 0.832 121.235 120.400 0.005 0.000 2.224 300 D HA 0.045 4.685 4.640 -0.000 0.000 0.205 300 D C 1.790 178.069 176.300 -0.035 0.000 0.965 300 D CA 0.610 54.604 54.000 -0.010 0.000 0.852 300 D CB -0.203 40.588 40.800 -0.016 0.000 0.947 300 D HN 0.443 nan 8.370 nan 0.000 0.494 301 I N 1.376 121.918 120.570 -0.047 0.000 2.193 301 I HA -0.202 3.967 4.170 -0.000 0.000 0.240 301 I C 2.591 178.617 176.117 -0.151 0.000 1.084 301 I CA 0.873 62.108 61.300 -0.110 0.000 1.365 301 I CB -0.305 37.633 38.000 -0.104 0.000 1.064 301 I HN -0.100 nan 8.210 nan 0.000 0.410 302 A N 1.044 123.845 122.820 -0.033 0.000 1.903 302 A HA -0.296 4.024 4.320 -0.000 0.000 0.219 302 A C 2.457 180.089 177.584 0.079 0.000 1.191 302 A CA 2.275 54.376 52.037 0.106 0.000 0.638 302 A CB -0.770 18.372 19.000 0.235 0.000 0.823 302 A HN 0.444 nan 8.150 nan 0.000 0.451 303 R N -0.677 119.847 120.500 0.041 0.000 2.275 303 R HA -0.060 4.280 4.340 -0.000 0.000 0.199 303 R C 1.761 178.066 176.300 0.009 0.000 0.989 303 R CA 1.415 57.542 56.100 0.045 0.000 1.016 303 R CB -0.089 30.233 30.300 0.035 0.000 0.918 303 R HN 0.518 nan 8.270 nan 0.000 0.473 304 E N 0.688 120.862 120.200 -0.043 0.000 2.170 304 E HA -0.036 4.314 4.350 -0.000 0.000 0.191 304 E C 1.776 178.316 176.600 -0.099 0.000 0.981 304 E CA 0.833 57.194 56.400 -0.067 0.000 0.830 304 E CB -0.069 29.578 29.700 -0.088 0.000 0.775 304 E HN 0.371 nan 8.360 nan 0.000 0.470 305 L N 0.315 121.426 121.223 -0.187 0.000 2.240 305 L HA 0.022 4.361 4.340 -0.000 0.000 0.211 305 L C 1.942 178.792 176.870 -0.033 0.000 1.106 305 L CA 0.772 55.461 54.840 -0.252 0.000 0.793 305 L CB -0.352 41.302 42.059 -0.675 0.000 0.927 305 L HN 0.208 nan 8.230 nan 0.000 0.446 306 N N -0.261 118.516 118.700 0.129 0.000 2.223 306 N HA -0.186 4.554 4.740 -0.000 0.000 0.185 306 N C 1.509 177.128 175.510 0.183 0.000 1.016 306 N CA 0.677 53.890 53.050 0.271 0.000 0.863 306 N CB 0.126 38.742 38.487 0.215 0.000 0.983 306 N HN 0.266 nan 8.380 nan 0.000 0.429 307 E N 0.740 120.990 120.200 0.084 0.000 2.265 307 E HA -0.111 4.239 4.350 -0.000 0.000 0.196 307 E C 1.822 178.464 176.600 0.070 0.000 0.996 307 E CA 0.629 57.066 56.400 0.061 0.000 0.832 307 E CB 0.046 29.758 29.700 0.020 0.000 0.756 307 E HN 0.560 nan 8.360 nan 0.000 0.491 308 I N -0.526 120.072 120.570 0.045 0.000 2.400 308 I HA -0.151 4.019 4.170 -0.000 0.000 0.248 308 I C 2.016 178.281 176.117 0.247 0.000 1.109 308 I CA 0.426 61.765 61.300 0.065 0.000 1.425 308 I CB -0.232 37.713 38.000 -0.091 0.000 1.094 308 I HN -0.061 nan 8.210 nan 0.000 0.425 309 F N 0.923 120.980 119.950 0.179 0.000 2.134 309 F HA -0.204 4.323 4.527 -0.000 0.000 0.299 309 F C 2.316 178.227 175.800 0.185 0.000 1.097 309 F CA 1.223 59.338 58.000 0.192 0.000 1.264 309 F CB -0.808 38.278 39.000 0.142 0.000 1.001 309 F HN -0.012 nan 8.300 nan 0.000 0.479 310 L N 0.808 122.214 121.223 0.305 0.000 2.127 310 L HA -0.195 4.145 4.340 -0.000 0.000 0.211 310 L C 2.219 179.156 176.870 0.111 0.000 1.089 310 L CA 1.695 56.639 54.840 0.173 0.000 0.757 310 L CB -1.002 41.124 42.059 0.112 0.000 0.899 310 L HN 0.038 nan 8.230 nan 0.000 0.434 311 K N -1.209 119.245 120.400 0.089 0.000 2.519 311 K HA -0.158 4.162 4.320 -0.000 0.000 0.196 311 K C 0.620 177.062 176.600 -0.264 0.000 1.041 311 K CA 1.508 57.744 56.287 -0.084 0.000 0.954 311 K CB -0.310 32.111 32.500 -0.133 0.000 0.774 311 K HN 0.568 nan 8.250 nan 0.000 0.480 312 H N 0.399 119.533 119.070 0.107 0.000 2.662 312 H HA 0.227 4.783 4.556 -0.000 0.000 0.268 312 H C -0.858 174.539 175.328 0.116 0.000 1.152 312 H CA -0.017 56.096 56.048 0.108 0.000 1.072 312 H CB 0.401 30.243 29.762 0.134 0.000 1.660 312 H HN 0.232 nan 8.280 nan 0.000 0.584 313 D N 0.552 121.057 120.400 0.175 0.000 2.699 313 D HA -0.134 4.506 4.640 -0.000 0.000 0.239 313 D C 0.663 177.041 176.300 0.131 0.000 1.136 313 D CA 1.103 55.171 54.000 0.114 0.000 0.668 313 D CB -1.538 39.311 40.800 0.082 0.000 1.060 313 D HN 0.490 nan 8.370 nan 0.000 0.429 314 V N -3.746 116.260 119.914 0.153 0.000 3.392 314 V HA 0.160 4.280 4.120 -0.000 0.000 0.294 314 V C 1.729 177.782 176.094 -0.068 0.000 1.561 314 V CA -0.000 62.382 62.300 0.138 0.000 1.056 314 V CB 0.232 32.202 31.823 0.245 0.000 0.882 314 V HN 0.171 nan 8.190 nan 0.000 0.440 315 L N 2.328 123.529 121.223 -0.037 0.000 2.187 315 L HA -0.113 4.227 4.340 -0.000 0.000 0.213 315 L C 2.513 179.264 176.870 -0.199 0.000 1.100 315 L CA 2.733 57.521 54.840 -0.087 0.000 0.765 315 L CB -0.597 41.501 42.059 0.066 0.000 0.904 315 L HN 0.689 nan 8.230 nan 0.000 0.437 316 Q N -1.941 117.676 119.800 -0.304 0.000 2.482 316 Q HA -0.164 4.176 4.340 -0.000 0.000 0.209 316 Q C 0.432 176.157 176.000 -0.458 0.000 0.961 316 Q CA 0.907 56.486 55.803 -0.373 0.000 0.945 316 Q CB -0.475 27.996 28.738 -0.446 0.000 1.012 316 Q HN 0.563 nan 8.270 nan 0.000 0.515 317 Y N 0.888 121.109 120.300 -0.132 0.000 2.571 317 Y HA 0.377 4.927 4.550 -0.000 0.000 0.275 317 Y C 0.406 176.188 175.900 -0.196 0.000 1.179 317 Y CA -0.711 57.311 58.100 -0.129 0.000 1.242 317 Y CB 0.402 38.795 38.460 -0.112 0.000 1.126 317 Y HN -0.024 nan 8.280 nan 0.000 0.524 318 R N -0.585 119.826 120.500 -0.147 0.000 2.441 318 R HA 0.241 4.581 4.340 -0.000 0.000 0.284 318 R C 0.630 176.886 176.300 -0.073 0.000 1.070 318 R CA 0.326 56.306 56.100 -0.200 0.000 1.047 318 R CB 1.023 31.169 30.300 -0.257 0.000 1.016 318 R HN 0.085 nan 8.270 nan 0.000 0.477 319 T N 1.938 116.480 114.554 -0.019 0.000 2.978 319 T HA 0.143 4.493 4.350 -0.000 0.000 0.248 319 T C -0.477 174.329 174.700 0.176 0.000 1.018 319 T CA 0.273 62.427 62.100 0.090 0.000 1.026 319 T CB 0.230 69.179 68.868 0.134 0.000 1.032 319 T HN 0.590 nan 8.240 nan 0.000 0.485 320 F N -0.759 119.125 119.950 -0.109 0.000 2.817 320 F HA 0.703 5.230 4.527 -0.000 0.000 0.317 320 F C -0.072 175.650 175.800 -0.130 0.000 1.168 320 F CA -2.124 55.819 58.000 -0.096 0.000 0.911 320 F CB 0.272 39.224 39.000 -0.081 0.000 1.337 320 F HN -0.033 nan 8.300 nan 0.000 0.464 321 G N 0.377 109.111 108.800 -0.110 0.000 2.474 321 G HA2 0.117 4.077 3.960 -0.000 0.000 0.233 321 G HA3 0.117 4.077 3.960 -0.000 0.000 0.233 321 G C -0.438 174.242 174.900 -0.366 0.000 1.278 321 G CA -0.163 44.839 45.100 -0.165 0.000 0.861 321 G HN 0.736 nan 8.290 nan 0.000 0.567 322 Y N 0.915 121.151 120.300 -0.105 0.000 2.509 322 Y HA 0.258 4.808 4.550 -0.000 0.000 0.293 322 Y C 1.844 177.762 175.900 0.031 0.000 1.133 322 Y CA 1.146 59.199 58.100 -0.079 0.000 1.283 322 Y CB 0.048 38.493 38.460 -0.025 0.000 1.001 322 Y HN 0.872 nan 8.280 nan 0.000 0.555 323 G N -1.699 107.254 108.800 0.255 0.000 2.320 323 G HA2 0.406 4.366 3.960 -0.000 0.000 0.297 323 G HA3 0.406 4.366 3.960 -0.000 0.000 0.297 323 G C -1.784 173.321 174.900 0.343 0.000 1.344 323 G CA -0.572 44.716 45.100 0.314 0.000 0.851 323 G HN 0.316 nan 8.290 nan 0.000 0.567 324 H N -1.888 117.349 119.070 0.280 0.000 2.959 324 H HA 0.858 5.414 4.556 -0.000 0.000 0.296 324 H C -0.336 175.140 175.328 0.246 0.000 1.421 324 H CA -0.326 55.836 56.048 0.190 0.000 1.206 324 H CB 1.334 31.163 29.762 0.112 0.000 1.891 324 H HN 0.708 nan 8.280 nan 0.000 0.573 325 S N 0.132 115.992 115.700 0.267 0.000 2.537 325 S HA 0.387 4.857 4.470 -0.000 0.000 0.275 325 S C -0.720 173.977 174.600 0.161 0.000 1.272 325 S CA -0.608 57.730 58.200 0.230 0.000 1.050 325 S CB -0.306 62.977 63.200 0.137 0.000 0.961 325 S HN 0.346 nan 8.310 nan 0.000 0.496 326 F N 2.796 122.815 119.950 0.114 0.000 2.192 326 F HA 0.785 5.312 4.527 -0.000 0.000 0.269 326 F C 1.641 177.504 175.800 0.106 0.000 0.946 326 F CA 0.591 58.693 58.000 0.170 0.000 1.139 326 F CB -0.267 38.837 39.000 0.173 0.000 1.877 326 F HN 0.885 nan 8.300 nan 0.000 0.571 327 G N -0.460 108.510 108.800 0.283 0.000 2.418 327 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.206 327 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.206 327 G C -0.612 174.043 174.900 -0.410 0.000 1.202 327 G CA -0.425 44.688 45.100 0.022 0.000 1.061 327 G HN 0.684 nan 8.290 nan 0.000 0.563 328 T N 1.554 115.778 114.554 -0.550 0.000 2.739 328 T HA 0.607 4.957 4.350 -0.000 0.000 0.298 328 T C 0.149 174.709 174.700 -0.233 0.000 0.929 328 T CA 0.786 62.590 62.100 -0.495 0.000 1.014 328 T CB -1.291 67.356 68.868 -0.367 0.000 0.914 328 T HN 1.552 nan 8.240 nan 0.000 0.509 329 L N 1.658 122.685 121.223 -0.328 0.000 2.892 329 L HA 0.924 5.264 4.340 -0.000 0.000 0.269 329 L C -0.722 175.524 176.870 -1.040 0.000 1.058 329 L CA -1.082 53.325 54.840 -0.721 0.000 0.923 329 L CB 1.422 43.101 42.059 -0.633 0.000 1.518 329 L HN 0.438 nan 8.230 nan 0.000 0.402 330 S N -2.229 112.599 115.700 -1.453 0.000 3.070 330 S HA 0.370 4.840 4.470 -0.000 0.000 0.320 330 S C 0.242 174.318 174.600 -0.872 0.000 1.215 330 S CA 0.387 57.966 58.200 -1.035 0.000 0.956 330 S CB 0.563 63.030 63.200 -1.222 0.000 1.337 330 S HN 1.113 nan 8.310 nan 0.000 0.639 331 H N 0.438 119.156 119.070 -0.587 0.000 2.462 331 H HA 0.122 4.678 4.556 -0.000 0.000 0.292 331 H C 1.067 176.183 175.328 -0.354 0.000 1.049 331 H CA 2.096 57.849 56.048 -0.491 0.000 1.334 331 H CB -0.459 28.987 29.762 -0.527 0.000 1.404 331 H HN 0.577 nan 8.280 nan 0.000 0.544 332 Y N -0.697 119.055 120.300 -0.913 0.000 2.660 332 Y HA 0.335 4.885 4.550 -0.000 0.000 0.254 332 Y C -1.106 174.610 175.900 -0.307 0.000 1.176 332 Y CA -1.647 56.139 58.100 -0.523 0.000 1.195 332 Y CB -0.647 37.493 38.460 -0.533 0.000 1.190 332 Y HN 0.232 nan 8.280 nan 0.000 0.535 333 Y N -2.510 117.364 120.300 -0.709 0.000 2.677 333 Y HA 0.778 5.328 4.550 -0.000 0.000 0.334 333 Y C 0.279 175.983 175.900 -0.327 0.000 1.196 333 Y CA -1.759 56.125 58.100 -0.360 0.000 1.059 333 Y CB 0.792 39.048 38.460 -0.340 0.000 1.315 333 Y HN 0.457 nan 8.280 nan 0.000 0.455 334 G N 1.310 110.019 108.800 -0.152 0.000 2.568 334 G HA2 0.174 4.134 3.960 -0.000 0.000 0.222 334 G HA3 0.174 4.134 3.960 -0.000 0.000 0.222 334 G C -0.586 174.015 174.900 -0.497 0.000 1.321 334 G CA 0.191 44.958 45.100 -0.554 0.000 0.893 334 G HN 1.578 nan 8.290 nan 0.000 0.569 335 R N -0.979 119.255 120.500 -0.444 0.000 1.077 335 R HA -0.071 4.269 4.340 -0.000 0.000 0.427 335 R C -1.089 175.067 176.300 -0.240 0.000 1.320 335 R CA 0.740 56.649 56.100 -0.317 0.000 0.824 335 R CB -0.948 29.163 30.300 -0.315 0.000 2.809 335 R HN 0.796 nan 8.270 nan 0.000 0.514 336 E N 3.172 123.282 120.200 -0.151 0.000 1.993 336 E HA 0.292 4.641 4.350 -0.000 0.000 0.271 336 E C 0.783 177.361 176.600 -0.038 0.000 1.008 336 E CA 0.487 56.828 56.400 -0.099 0.000 0.814 336 E CB 1.320 30.974 29.700 -0.076 0.000 1.098 336 E HN 0.604 nan 8.360 nan 0.000 0.407 337 A N 2.985 125.780 122.820 -0.042 0.000 2.121 337 A HA -0.061 4.259 4.320 -0.000 0.000 0.218 337 A C 1.984 179.574 177.584 0.011 0.000 1.154 337 A CA 1.301 53.331 52.037 -0.012 0.000 0.679 337 A CB -0.184 18.810 19.000 -0.011 0.000 0.795 337 A HN 0.651 nan 8.150 nan 0.000 0.458 338 G N -0.922 107.882 108.800 0.006 0.000 2.813 338 G HA2 0.207 4.166 3.960 -0.000 0.000 0.209 338 G HA3 0.207 4.166 3.960 -0.000 0.000 0.209 338 G C 0.797 175.715 174.900 0.030 0.000 1.150 338 G CA 0.522 45.633 45.100 0.018 0.000 0.785 338 G HN 0.583 nan 8.290 nan 0.000 0.535 339 L N 0.845 122.091 121.223 0.039 0.000 2.796 339 L HA 0.435 4.774 4.340 -0.000 0.000 0.235 339 L C -0.711 176.219 176.870 0.101 0.000 1.344 339 L CA -0.223 54.656 54.840 0.066 0.000 1.245 339 L CB -0.013 42.084 42.059 0.062 0.000 1.556 339 L HN -0.154 nan 8.230 nan 0.000 0.423 340 E N 1.469 121.728 120.200 0.098 0.000 2.256 340 E HA 0.263 4.613 4.350 -0.000 0.000 0.268 340 E C -0.768 175.908 176.600 0.126 0.000 0.877 340 E CA -0.780 55.698 56.400 0.131 0.000 0.757 340 E CB 2.241 32.006 29.700 0.108 0.000 1.183 340 E HN 0.095 nan 8.360 nan 0.000 0.418 341 L N 2.991 124.310 121.223 0.159 0.000 2.672 341 L HA 0.160 4.499 4.340 -0.000 0.000 0.238 341 L C 0.462 177.445 176.870 0.189 0.000 1.392 341 L CA 0.575 55.516 54.840 0.168 0.000 1.238 341 L CB -1.215 40.972 42.059 0.214 0.000 1.548 341 L HN 0.156 nan 8.230 nan 0.000 0.423 342 R N -0.526 120.053 120.500 0.132 0.000 2.732 342 R HA 0.256 4.596 4.340 -0.000 0.000 0.278 342 R C 0.874 177.231 176.300 0.094 0.000 0.976 342 R CA -0.773 55.389 56.100 0.103 0.000 0.963 342 R CB 1.326 31.673 30.300 0.078 0.000 1.150 342 R HN 0.052 nan 8.270 nan 0.000 0.478 343 E N 0.793 121.043 120.200 0.084 0.000 2.267 343 E HA -0.189 4.161 4.350 -0.000 0.000 0.197 343 E C 0.360 176.992 176.600 0.054 0.000 0.998 343 E CA 1.371 57.815 56.400 0.073 0.000 0.830 343 E CB 0.021 29.760 29.700 0.065 0.000 0.751 343 E HN 0.522 nan 8.360 nan 0.000 0.491 344 D N -0.824 119.605 120.400 0.048 0.000 2.513 344 D HA 0.023 4.663 4.640 -0.000 0.000 0.222 344 D C -0.167 176.156 176.300 0.038 0.000 1.210 344 D CA -0.181 53.842 54.000 0.038 0.000 0.825 344 D CB 0.156 40.976 40.800 0.033 0.000 1.037 344 D HN 0.012 nan 8.370 nan 0.000 0.506 345 I N 2.263 122.860 120.570 0.045 0.000 2.304 345 I HA 0.190 4.360 4.170 -0.000 0.000 0.291 345 I C -0.047 176.093 176.117 0.038 0.000 1.018 345 I CA -0.371 60.955 61.300 0.043 0.000 1.260 345 I CB 1.224 39.255 38.000 0.052 0.000 1.390 345 I HN -0.101 nan 8.210 nan 0.000 0.475 346 D N 1.971 122.389 120.400 0.031 0.000 2.463 346 D HA 0.053 4.693 4.640 -0.000 0.000 0.224 346 D C 0.311 176.625 176.300 0.023 0.000 1.174 346 D CA -0.326 53.689 54.000 0.026 0.000 0.829 346 D CB 0.134 40.947 40.800 0.022 0.000 0.993 346 D HN 0.269 nan 8.370 nan 0.000 0.497 347 T N 0.267 114.837 114.554 0.026 0.000 2.946 347 T HA 0.180 4.530 4.350 -0.000 0.000 0.311 347 T C 0.243 174.956 174.700 0.022 0.000 1.063 347 T CA -0.221 61.894 62.100 0.025 0.000 1.139 347 T CB 1.508 70.394 68.868 0.030 0.000 0.994 347 T HN -0.036 nan 8.240 nan 0.000 0.547 348 V N 4.720 124.645 119.914 0.019 0.000 2.370 348 V HA 0.276 4.396 4.120 -0.000 0.000 0.283 348 V C 0.493 176.597 176.094 0.016 0.000 1.023 348 V CA -0.844 61.465 62.300 0.014 0.000 0.857 348 V CB 1.193 33.023 31.823 0.012 0.000 0.985 348 V HN 0.719 nan 8.190 nan 0.000 0.443 349 L N 5.004 126.235 121.223 0.013 0.000 2.559 349 L HA 0.194 4.534 4.340 -0.000 0.000 0.282 349 L C 0.423 177.300 176.870 0.012 0.000 1.232 349 L CA 0.742 55.590 54.840 0.013 0.000 0.885 349 L CB 0.107 42.167 42.059 0.003 0.000 1.131 349 L HN 0.680 nan 8.230 nan 0.000 0.498 350 E N 3.618 123.830 120.200 0.019 0.000 2.314 350 E HA 0.356 4.705 4.350 -0.000 0.000 0.272 350 E C -2.445 174.173 176.600 0.029 0.000 0.884 350 E CA -2.136 54.277 56.400 0.022 0.000 0.753 350 E CB 2.253 31.970 29.700 0.028 0.000 1.213 350 E HN 0.304 nan 8.360 nan 0.000 0.432 351 P HA -0.083 nan 4.420 nan 0.000 0.263 351 P C 0.634 177.983 177.300 0.083 0.000 1.168 351 P CA 1.261 64.386 63.100 0.041 0.000 0.759 351 P CB 0.330 32.051 31.700 0.036 0.000 0.782 352 G N 1.668 110.540 108.800 0.119 0.000 2.213 352 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.236 352 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.236 352 G C 0.231 175.279 174.900 0.247 0.000 0.991 352 G CA -0.171 45.089 45.100 0.267 0.000 0.629 352 G HN 0.466 nan 8.290 nan 0.000 0.517 353 M N 0.773 120.444 119.600 0.119 0.000 2.248 353 M HA 0.458 4.938 4.480 -0.000 0.000 0.337 353 M C 0.119 176.464 176.300 0.076 0.000 1.121 353 M CA 0.412 55.773 55.300 0.102 0.000 1.155 353 M CB 1.292 33.930 32.600 0.064 0.000 1.514 353 M HN -0.028 nan 8.290 nan 0.000 0.452 354 V N 3.771 123.756 119.914 0.118 0.000 2.443 354 V HA 0.584 4.704 4.120 -0.000 0.000 0.293 354 V C -0.364 175.811 176.094 0.136 0.000 1.021 354 V CA -0.729 61.617 62.300 0.076 0.000 0.848 354 V CB 1.550 33.453 31.823 0.133 0.000 0.998 354 V HN 0.739 nan 8.190 nan 0.000 0.424 355 V N 1.886 121.806 119.914 0.011 0.000 3.102 355 V HA 0.937 5.057 4.120 -0.000 0.000 0.312 355 V C 0.015 176.066 176.094 -0.072 0.000 1.135 355 V CA -0.707 61.645 62.300 0.086 0.000 1.022 355 V CB 2.054 33.912 31.823 0.058 0.000 1.056 355 V HN 0.829 nan 8.190 nan 0.000 0.436 356 S N 1.902 117.646 115.700 0.072 0.000 2.713 356 S HA 0.860 5.330 4.470 -0.000 0.000 0.283 356 S C -0.414 174.150 174.600 -0.061 0.000 1.161 356 S CA -0.666 57.468 58.200 -0.110 0.000 0.999 356 S CB 1.572 64.725 63.200 -0.079 0.000 1.039 356 S HN 1.229 nan 8.310 nan 0.000 0.548 357 M N 2.112 121.639 119.600 -0.122 0.000 2.053 357 M HA 0.364 4.844 4.480 -0.000 0.000 0.297 357 M C -1.381 174.976 176.300 0.095 0.000 0.921 357 M CA -0.601 54.704 55.300 0.008 0.000 0.918 357 M CB 0.697 33.267 32.600 -0.050 0.000 1.499 357 M HN 0.843 nan 8.290 nan 0.000 0.422 358 E N 5.646 125.953 120.200 0.177 0.000 3.386 358 E HA 0.415 4.765 4.350 -0.000 0.000 0.236 358 E C -2.952 173.762 176.600 0.190 0.000 1.227 358 E CA -1.815 54.728 56.400 0.238 0.000 0.970 358 E CB 0.260 30.232 29.700 0.453 0.000 1.343 358 E HN 0.371 nan 8.360 nan 0.000 0.397 359 P HA -0.005 nan 4.420 nan 0.000 0.269 359 P C -0.496 176.931 177.300 0.211 0.000 1.209 359 P CA -0.028 63.245 63.100 0.289 0.000 0.776 359 P CB 0.920 32.886 31.700 0.443 0.000 0.876 360 M N 3.692 123.364 119.600 0.120 0.000 2.322 360 M HA 0.471 4.951 4.480 -0.000 0.000 0.286 360 M C -1.282 175.038 176.300 0.033 0.000 1.111 360 M CA -0.893 54.502 55.300 0.159 0.000 0.941 360 M CB 1.830 34.592 32.600 0.269 0.000 1.671 360 M HN 0.282 nan 8.290 nan 0.000 0.470 361 I N 1.770 122.388 120.570 0.081 0.000 2.846 361 I HA 0.712 4.881 4.170 -0.000 0.000 0.307 361 I C -1.454 174.754 176.117 0.152 0.000 1.053 361 I CA -0.901 60.401 61.300 0.002 0.000 1.050 361 I CB 2.381 40.315 38.000 -0.111 0.000 1.239 361 I HN 0.814 nan 8.210 nan 0.000 0.439 362 M N 5.023 124.679 119.600 0.095 0.000 2.183 362 M HA 0.487 4.967 4.480 -0.000 0.000 0.277 362 M C -2.405 173.848 176.300 -0.078 0.000 0.995 362 M CA -0.469 54.857 55.300 0.042 0.000 0.969 362 M CB 1.879 34.494 32.600 0.025 0.000 1.659 362 M HN 0.692 nan 8.290 nan 0.000 0.462 363 L N 7.681 128.812 121.223 -0.153 0.000 2.282 363 L HA 0.587 4.926 4.340 -0.000 0.000 0.288 363 L C -2.159 174.622 176.870 -0.148 0.000 1.033 363 L CA -1.167 53.464 54.840 -0.349 0.000 0.807 363 L CB 1.464 43.316 42.059 -0.346 0.000 1.209 363 L HN 0.477 nan 8.230 nan 0.000 0.423 364 P HA 0.085 nan 4.420 nan 0.000 0.275 364 P C -0.492 176.787 177.300 -0.036 0.000 1.227 364 P CA -0.509 62.568 63.100 -0.037 0.000 0.781 364 P CB 0.470 32.177 31.700 0.012 0.000 0.906 365 E N 1.485 121.669 120.200 -0.026 0.000 2.565 365 E HA -0.066 4.284 4.350 -0.000 0.000 0.268 365 E C 1.452 178.045 176.600 -0.012 0.000 1.000 365 E CA 2.018 58.407 56.400 -0.018 0.000 0.964 365 E CB -0.096 29.595 29.700 -0.016 0.000 0.955 365 E HN 0.827 nan 8.360 nan 0.000 0.459 366 G N 1.805 110.599 108.800 -0.010 0.000 2.417 366 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.233 366 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.233 366 G C 0.226 175.118 174.900 -0.013 0.000 1.103 366 G CA 0.228 45.323 45.100 -0.007 0.000 0.647 366 G HN 0.375 nan 8.290 nan 0.000 0.512 367 L N 3.668 124.879 121.223 -0.020 0.000 2.499 367 L HA 0.387 4.727 4.340 -0.000 0.000 0.281 367 L C -1.222 175.622 176.870 -0.043 0.000 1.234 367 L CA -0.767 54.056 54.840 -0.028 0.000 0.839 367 L CB -0.132 41.892 42.059 -0.059 0.000 1.104 367 L HN 0.148 nan 8.230 nan 0.000 0.500 368 P HA 0.097 nan 4.420 nan 0.000 0.269 368 P C 0.490 177.731 177.300 -0.098 0.000 1.209 368 P CA 0.231 63.287 63.100 -0.073 0.000 0.776 368 P CB 0.374 32.045 31.700 -0.049 0.000 0.876 369 G N 1.114 109.776 108.800 -0.229 0.000 2.361 369 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.294 369 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.294 369 G C 0.550 175.542 174.900 0.153 0.000 1.004 369 G CA 0.148 45.113 45.100 -0.225 0.000 0.870 369 G HN 0.890 nan 8.290 nan 0.000 0.510 370 A N -0.849 122.007 122.820 0.061 0.000 2.555 370 A HA 0.698 5.018 4.320 -0.000 0.000 0.233 370 A C 1.439 179.092 177.584 0.115 0.000 1.060 370 A CA 1.659 53.727 52.037 0.052 0.000 0.759 370 A CB 0.428 19.442 19.000 0.023 0.000 0.995 370 A HN 2.615 nan 8.150 nan 0.000 0.506 371 G N -0.481 108.303 108.800 -0.027 0.000 2.347 371 G HA2 0.528 4.488 3.960 -0.000 0.000 0.341 371 G HA3 0.528 4.488 3.960 -0.000 0.000 0.341 371 G C -0.249 174.494 174.900 -0.263 0.000 1.287 371 G CA -0.077 44.908 45.100 -0.192 0.000 0.984 371 G HN 1.947 nan 8.290 nan 0.000 0.526 372 G N -1.111 107.455 108.800 -0.389 0.000 2.461 372 G HA2 0.713 4.673 3.960 -0.000 0.000 0.323 372 G HA3 0.713 4.673 3.960 -0.000 0.000 0.323 372 G C -1.431 173.213 174.900 -0.427 0.000 1.229 372 G CA -0.537 44.405 45.100 -0.263 0.000 0.941 372 G HN 0.679 nan 8.290 nan 0.000 0.477 373 Y N 0.665 120.946 120.300 -0.032 0.000 2.376 373 Y HA 0.731 5.281 4.550 -0.000 0.000 0.340 373 Y C 0.483 176.415 175.900 0.054 0.000 0.965 373 Y CA -0.908 57.179 58.100 -0.022 0.000 1.078 373 Y CB 2.612 41.114 38.460 0.070 0.000 1.193 373 Y HN 0.572 nan 8.280 nan 0.000 0.452 374 R N 2.296 122.899 120.500 0.171 0.000 2.560 374 R HA 0.311 4.651 4.340 -0.000 0.000 0.267 374 R C -1.842 174.544 176.300 0.144 0.000 1.150 374 R CA -0.539 55.677 56.100 0.193 0.000 0.997 374 R CB 1.359 31.788 30.300 0.215 0.000 1.250 374 R HN 0.669 nan 8.270 nan 0.000 0.433 375 E N 3.443 123.693 120.200 0.083 0.000 2.195 375 E HA 0.263 4.613 4.350 -0.000 0.000 0.271 375 E C -1.093 175.489 176.600 -0.030 0.000 0.923 375 E CA -0.707 55.626 56.400 -0.111 0.000 0.790 375 E CB 2.236 31.565 29.700 -0.617 0.000 1.155 375 E HN 0.499 nan 8.360 nan 0.000 0.402 376 H N 2.123 121.162 119.070 -0.051 0.000 3.240 376 H HA 0.289 4.845 4.556 -0.000 0.000 0.326 376 H C -1.555 173.855 175.328 0.138 0.000 1.015 376 H CA -0.368 55.753 56.048 0.121 0.000 1.504 376 H CB 0.780 30.643 29.762 0.167 0.000 1.754 376 H HN 0.373 nan 8.280 nan 0.000 0.505 377 D N 4.117 124.509 120.400 -0.013 0.000 2.374 377 D HA 0.451 5.091 4.640 -0.000 0.000 0.239 377 D C 0.403 176.588 176.300 -0.191 0.000 0.991 377 D CA -0.394 53.640 54.000 0.056 0.000 0.960 377 D CB 2.524 43.425 40.800 0.167 0.000 1.284 377 D HN 0.459 nan 8.370 nan 0.000 0.512 378 I N 0.617 121.087 120.570 -0.167 0.000 2.562 378 I HA 0.421 4.591 4.170 -0.000 0.000 0.301 378 I C -0.789 175.186 176.117 -0.237 0.000 1.003 378 I CA -0.833 60.255 61.300 -0.354 0.000 1.127 378 I CB 1.538 39.225 38.000 -0.521 0.000 1.304 378 I HN -0.007 nan 8.210 nan 0.000 0.446 379 L N 5.817 126.900 121.223 -0.234 0.000 2.410 379 L HA 0.522 4.862 4.340 -0.000 0.000 0.270 379 L C -0.576 176.193 176.870 -0.168 0.000 0.983 379 L CA -0.150 54.592 54.840 -0.163 0.000 0.822 379 L CB 1.920 43.901 42.059 -0.130 0.000 1.285 379 L HN 0.385 nan 8.230 nan 0.000 0.409 380 I N 2.967 123.429 120.570 -0.179 0.000 2.365 380 I HA 0.300 4.470 4.170 -0.000 0.000 0.291 380 I C -0.219 175.795 176.117 -0.172 0.000 1.004 380 I CA -0.797 60.361 61.300 -0.236 0.000 1.311 380 I CB 1.564 39.331 38.000 -0.389 0.000 1.401 380 I HN 0.213 nan 8.210 nan 0.000 0.491 381 V N 6.668 126.506 119.914 -0.127 0.000 2.498 381 V HA 0.215 4.335 4.120 -0.000 0.000 0.279 381 V C 0.041 176.097 176.094 -0.064 0.000 1.048 381 V CA -0.318 61.939 62.300 -0.072 0.000 0.967 381 V CB 0.987 32.794 31.823 -0.028 0.000 0.988 381 V HN 0.957 nan 8.190 nan 0.000 0.473 382 N N 2.696 121.366 118.700 -0.050 0.000 3.201 382 N HA 0.349 5.089 4.740 -0.000 0.000 0.344 382 N C 0.408 175.911 175.510 -0.012 0.000 1.465 382 N CA -0.880 52.155 53.050 -0.025 0.000 0.731 382 N CB 0.795 39.262 38.487 -0.033 0.000 1.677 382 N HN 0.395 nan 8.380 nan 0.000 0.631 383 E N -0.988 119.209 120.200 -0.004 0.000 2.358 383 E HA 0.032 4.382 4.350 -0.000 0.000 0.195 383 E C 0.092 176.688 176.600 -0.008 0.000 1.010 383 E CA 0.552 56.952 56.400 -0.000 0.000 0.856 383 E CB -0.190 29.513 29.700 0.005 0.000 0.795 383 E HN 0.484 nan 8.360 nan 0.000 0.504 384 N N -0.520 118.171 118.700 -0.014 0.000 2.171 384 N HA 0.098 4.838 4.740 -0.000 0.000 0.212 384 N C 0.400 175.895 175.510 -0.025 0.000 1.184 384 N CA 0.322 53.361 53.050 -0.018 0.000 0.888 384 N CB 1.752 40.228 38.487 -0.019 0.000 1.038 384 N HN 0.075 nan 8.380 nan 0.000 0.517 385 G N 0.623 109.405 108.800 -0.031 0.000 2.534 385 G HA2 0.456 4.415 3.960 -0.000 0.000 0.142 385 G HA3 0.456 4.415 3.960 -0.000 0.000 0.142 385 G C -1.993 172.877 174.900 -0.050 0.000 1.178 385 G CA 0.073 45.149 45.100 -0.040 0.000 1.037 385 G HN 0.249 nan 8.290 nan 0.000 0.474 386 A N -0.624 122.161 122.820 -0.059 0.000 2.589 386 A HA 0.758 5.078 4.320 -0.000 0.000 0.296 386 A C -1.043 176.494 177.584 -0.078 0.000 1.062 386 A CA 0.161 52.153 52.037 -0.075 0.000 0.686 386 A CB 1.827 20.779 19.000 -0.078 0.000 1.282 386 A HN 0.896 nan 8.150 nan 0.000 0.404 387 E N 1.747 121.890 120.200 -0.095 0.000 2.156 387 E HA 0.261 4.611 4.350 -0.000 0.000 0.279 387 E C -1.034 175.512 176.600 -0.091 0.000 0.965 387 E CA -0.646 55.703 56.400 -0.086 0.000 0.789 387 E CB 0.827 30.467 29.700 -0.100 0.000 1.098 387 E HN 0.587 nan 8.360 nan 0.000 0.397 388 N N 5.101 123.761 118.700 -0.067 0.000 2.419 388 N HA 0.094 4.834 4.740 -0.000 0.000 0.264 388 N C 0.738 176.220 175.510 -0.046 0.000 1.031 388 N CA -0.268 52.746 53.050 -0.059 0.000 0.951 388 N CB 0.852 39.322 38.487 -0.028 0.000 1.101 388 N HN 0.688 nan 8.380 nan 0.000 0.488 389 I N -0.059 120.473 120.570 -0.063 0.000 3.793 389 I HA 0.205 4.375 4.170 -0.000 0.000 0.315 389 I C -0.270 175.839 176.117 -0.013 0.000 1.275 389 I CA 0.052 61.322 61.300 -0.050 0.000 1.214 389 I CB -0.002 37.953 38.000 -0.076 0.000 1.018 389 I HN 0.130 nan 8.210 nan 0.000 0.439 390 T N 2.405 116.973 114.554 0.022 0.000 2.727 390 T HA 0.309 4.659 4.350 -0.000 0.000 0.298 390 T C 0.648 175.412 174.700 0.106 0.000 0.942 390 T CA -0.411 61.734 62.100 0.075 0.000 0.997 390 T CB 1.406 70.344 68.868 0.117 0.000 0.917 390 T HN 0.306 nan 8.240 nan 0.000 0.487 391 K N 1.657 122.115 120.400 0.097 0.000 2.361 391 K HA 0.173 4.493 4.320 -0.000 0.000 0.194 391 K C 0.393 177.060 176.600 0.111 0.000 1.032 391 K CA -0.198 56.137 56.287 0.079 0.000 1.048 391 K CB 0.245 32.764 32.500 0.031 0.000 0.842 391 K HN 0.466 nan 8.250 nan 0.000 0.526 392 F N 4.268 124.235 119.950 0.027 0.000 2.518 392 F HA 0.069 4.596 4.527 -0.000 0.000 0.359 392 F C -1.828 173.991 175.800 0.032 0.000 1.118 392 F CA -2.575 55.441 58.000 0.027 0.000 1.287 392 F CB 0.392 39.412 39.000 0.033 0.000 1.132 392 F HN -0.056 nan 8.300 nan 0.000 0.587 393 P HA 0.039 nan 4.420 nan 0.000 0.270 393 P C -1.667 175.702 177.300 0.116 0.000 1.223 393 P CA 0.313 63.312 63.100 -0.168 0.000 0.785 393 P CB 0.380 31.911 31.700 -0.282 0.000 0.923 394 Y N -2.072 118.319 120.300 0.151 0.000 2.576 394 Y HA 0.736 5.286 4.550 -0.000 0.000 0.346 394 Y C 0.272 176.240 175.900 0.112 0.000 1.018 394 Y CA -1.047 57.175 58.100 0.203 0.000 1.050 394 Y CB 0.758 39.317 38.460 0.164 0.000 1.280 394 Y HN 0.940 nan 8.280 nan 0.000 0.474 395 G N 1.203 110.272 108.800 0.448 0.000 2.781 395 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.683 395 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.683 395 G C -2.502 172.065 174.900 -0.554 0.000 1.390 395 G CA -0.555 44.394 45.100 -0.252 0.000 0.850 395 G HN 0.627 nan 8.290 nan 0.000 0.557 396 P HA 0.024 nan 4.420 nan 0.000 0.221 396 P C 1.472 178.657 177.300 -0.192 0.000 1.150 396 P CA 1.314 63.959 63.100 -0.757 0.000 0.800 396 P CB 0.137 31.377 31.700 -0.767 0.000 0.787 397 E N 0.415 120.505 120.200 -0.183 0.000 2.118 397 E HA -0.160 4.190 4.350 -0.000 0.000 0.195 397 E C 1.581 178.154 176.600 -0.045 0.000 0.992 397 E CA 1.242 57.584 56.400 -0.095 0.000 0.804 397 E CB -0.104 29.531 29.700 -0.108 0.000 0.741 397 E HN 0.438 nan 8.360 nan 0.000 0.458 398 K N -0.599 119.783 120.400 -0.031 0.000 2.436 398 K HA 0.127 4.447 4.320 -0.000 0.000 0.198 398 K C 0.799 177.469 176.600 0.117 0.000 1.174 398 K CA -0.076 56.212 56.287 0.003 0.000 0.951 398 K CB 0.466 32.923 32.500 -0.070 0.000 1.040 398 K HN -0.095 nan 8.250 nan 0.000 0.536 399 N N 1.362 120.216 118.700 0.257 0.000 2.327 399 N HA 0.175 4.915 4.740 -0.000 0.000 0.231 399 N C -0.369 175.488 175.510 0.579 0.000 1.130 399 N CA 0.193 53.519 53.050 0.460 0.000 0.845 399 N CB 0.377 39.251 38.487 0.645 0.000 1.073 399 N HN 0.141 nan 8.380 nan 0.000 0.496 400 I N 1.870 122.691 120.570 0.419 0.000 2.276 400 I HA 0.180 4.350 4.170 -0.000 0.000 0.290 400 I C -0.281 175.966 176.117 0.216 0.000 1.109 400 I CA -0.462 61.047 61.300 0.348 0.000 1.229 400 I CB 0.300 38.482 38.000 0.304 0.000 1.452 400 I HN -0.212 nan 8.210 nan 0.000 0.497 401 I N 6.164 126.851 120.570 0.195 0.000 2.379 401 I HA 0.291 4.460 4.170 -0.000 0.000 0.290 401 I C 0.553 176.732 176.117 0.103 0.000 1.063 401 I CA 0.200 61.580 61.300 0.133 0.000 1.351 401 I CB 0.566 38.636 38.000 0.116 0.000 1.410 401 I HN 0.619 nan 8.210 nan 0.000 0.505 402 R N 0.000 120.550 120.500 0.083 0.000 2.786 402 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 402 R CA 0.000 56.144 56.100 0.073 0.000 0.921 402 R CB 0.000 30.342 30.300 0.070 0.000 0.687 402 R HN 0.000 nan 8.270 nan 0.000 0.535