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 3dhw_1_D DATA FIRST_RESID 1 DATA SEQUENCE MIKLSNITKV FHQGTRTIQA LNNVSLHVPA GQIYGVIGAS GAGKSTLIRC DATA SEQUENCE VNLLERPTEG SVLVDGQELT TLSESELTKA RRQIGMIFQH FNLLSSRTVF DATA SEQUENCE GNVALPLELD NTPKDEVKRR VTELLSLVGL GDKHDSYPSN LSGGQKQRVA DATA SEQUENCE IARALASNPK VLLCDEATSA LDPATTRSIL ELLKDINRRL GLTILLITHE DATA SEQUENCE MDVVKRICDC VAVISNGELI EQDTVSEVFS HPKTPLAQKF IQSTLHLDIP DATA SEQUENCE EDYQERLQAE PFTDCVPMLR LEFTGQSVDA PLLSETARRF NVNNNIISAQ DATA SEQUENCE MDYAGGVKFG IMLTEMHGTQ QDTQAAIAWL QEHHVKVEVL GYV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.263 176.300 -0.062 0.000 1.140 1 M CA 0.000 55.267 55.300 -0.056 0.000 0.988 1 M CB 0.000 32.571 32.600 -0.049 0.000 1.302 2 I N 3.108 123.622 120.570 -0.094 0.000 2.312 2 I HA 0.345 4.515 4.170 -0.000 0.000 0.291 2 I C -0.624 175.423 176.117 -0.117 0.000 1.031 2 I CA 0.051 61.292 61.300 -0.098 0.000 1.293 2 I CB 0.589 38.522 38.000 -0.112 0.000 1.403 2 I HN 0.148 nan 8.210 nan 0.000 0.484 3 K N 8.092 128.450 120.400 -0.071 0.000 2.443 3 K HA 0.592 4.912 4.320 -0.000 0.000 0.252 3 K C -1.948 174.628 176.600 -0.041 0.000 0.933 3 K CA -0.711 55.550 56.287 -0.043 0.000 0.792 3 K CB 1.668 34.171 32.500 0.005 0.000 1.185 3 K HN 0.656 nan 8.250 nan 0.000 0.425 4 L N 2.127 123.324 121.223 -0.043 0.000 2.365 4 L HA 0.492 4.832 4.340 -0.000 0.000 0.273 4 L C -0.527 176.331 176.870 -0.020 0.000 1.000 4 L CA -0.884 53.934 54.840 -0.036 0.000 0.819 4 L CB 2.079 44.107 42.059 -0.051 0.000 1.284 4 L HN 0.577 nan 8.230 nan 0.000 0.418 5 S N 2.350 118.040 115.700 -0.018 0.000 2.614 5 S HA 0.396 4.866 4.470 -0.000 0.000 0.288 5 S C -0.356 174.235 174.600 -0.015 0.000 1.137 5 S CA -0.563 57.629 58.200 -0.014 0.000 0.992 5 S CB 0.625 63.816 63.200 -0.014 0.000 1.026 5 S HN 0.728 nan 8.310 nan 0.000 0.486 6 N N 2.378 121.070 118.700 -0.012 0.000 2.714 6 N HA -0.158 4.582 4.740 -0.000 0.000 0.252 6 N C -0.655 174.846 175.510 -0.014 0.000 1.014 6 N CA 0.822 53.865 53.050 -0.011 0.000 0.735 6 N CB -1.337 37.142 38.487 -0.013 0.000 0.924 6 N HN 0.714 nan 8.380 nan 0.000 0.540 7 I N 0.872 121.434 120.570 -0.013 0.000 2.347 7 I HA 0.024 4.194 4.170 -0.000 0.000 0.294 7 I C 0.478 176.586 176.117 -0.016 0.000 1.090 7 I CA 0.460 61.750 61.300 -0.017 0.000 1.314 7 I CB 0.447 38.439 38.000 -0.015 0.000 1.423 7 I HN -0.045 nan 8.210 nan 0.000 0.503 8 T N 6.726 121.264 114.554 -0.026 0.000 2.792 8 T HA 0.396 4.746 4.350 -0.000 0.000 0.280 8 T C -0.426 174.239 174.700 -0.059 0.000 0.990 8 T CA -0.783 61.299 62.100 -0.030 0.000 0.960 8 T CB 1.734 70.586 68.868 -0.026 0.000 0.939 8 T HN 0.459 nan 8.240 nan 0.000 0.439 9 K N 2.259 122.613 120.400 -0.077 0.000 2.422 9 K HA 0.763 5.083 4.320 -0.000 0.000 0.251 9 K C -1.753 174.735 176.600 -0.187 0.000 0.933 9 K CA -0.757 55.430 56.287 -0.167 0.000 0.798 9 K CB 2.340 34.712 32.500 -0.214 0.000 1.238 9 K HN 0.412 nan 8.250 nan 0.000 0.428 10 V N 5.058 124.819 119.914 -0.256 0.000 2.656 10 V HA 0.563 4.683 4.120 -0.000 0.000 0.307 10 V C -1.599 174.333 176.094 -0.271 0.000 1.051 10 V CA -0.700 61.507 62.300 -0.154 0.000 0.893 10 V CB 1.326 33.114 31.823 -0.057 0.000 0.999 10 V HN 0.697 nan 8.190 nan 0.000 0.426 11 F N 5.094 125.078 119.950 0.057 0.000 2.415 11 F HA 0.492 5.019 4.527 -0.000 0.000 0.348 11 F C 0.069 175.939 175.800 0.117 0.000 1.119 11 F CA -0.209 57.835 58.000 0.074 0.000 1.069 11 F CB 1.150 40.177 39.000 0.045 0.000 1.124 11 F HN 0.647 nan 8.300 nan 0.000 0.472 12 H N 3.564 122.736 119.070 0.171 0.000 2.638 12 H HA 0.255 4.811 4.556 -0.000 0.000 0.303 12 H C 0.717 176.106 175.328 0.102 0.000 1.034 12 H CA -0.394 55.713 56.048 0.099 0.000 1.225 12 H CB 0.886 30.675 29.762 0.044 0.000 1.394 12 H HN 0.544 nan 8.280 nan 0.000 0.477 13 Q N 3.471 123.173 119.800 -0.162 0.000 2.119 13 Q HA 0.084 4.423 4.340 -0.000 0.000 0.201 13 Q C 1.241 177.042 176.000 -0.332 0.000 0.972 13 Q CA 1.431 57.132 55.803 -0.170 0.000 0.847 13 Q CB 0.379 29.055 28.738 -0.102 0.000 0.903 13 Q HN 1.054 nan 8.270 nan 0.000 0.433 14 G N -0.357 108.019 108.800 -0.706 0.000 3.246 14 G HA2 -0.287 3.672 3.960 -0.000 0.000 0.196 14 G HA3 -0.287 3.672 3.960 -0.000 0.000 0.196 14 G C 1.123 175.831 174.900 -0.320 0.000 2.019 14 G CA 0.599 45.306 45.100 -0.655 0.000 1.385 14 G HN 0.346 nan 8.290 nan 0.000 0.484 15 T N -0.090 114.366 114.554 -0.163 0.000 2.867 15 T HA 0.258 4.608 4.350 -0.000 0.000 0.268 15 T C 1.136 175.811 174.700 -0.042 0.000 1.057 15 T CA 1.254 63.316 62.100 -0.065 0.000 1.136 15 T CB 0.049 68.891 68.868 -0.043 0.000 0.874 15 T HN 0.407 nan 8.240 nan 0.000 0.466 16 R N 1.651 122.109 120.500 -0.071 0.000 2.589 16 R HA 0.567 4.907 4.340 -0.000 0.000 0.293 16 R C -0.904 175.417 176.300 0.036 0.000 0.963 16 R CA -0.361 55.731 56.100 -0.013 0.000 0.905 16 R CB 1.475 31.769 30.300 -0.010 0.000 1.144 16 R HN 0.180 nan 8.270 nan 0.000 0.459 17 T N 3.647 118.247 114.554 0.078 0.000 2.770 17 T HA 0.554 4.904 4.350 -0.000 0.000 0.283 17 T C 0.388 175.147 174.700 0.099 0.000 0.988 17 T CA -0.423 61.749 62.100 0.121 0.000 0.957 17 T CB 0.803 69.735 68.868 0.106 0.000 0.930 17 T HN 0.325 nan 8.240 nan 0.000 0.443 18 I N 3.119 123.768 120.570 0.132 0.000 2.433 18 I HA 0.280 4.450 4.170 -0.000 0.000 0.292 18 I C -0.061 176.148 176.117 0.154 0.000 1.001 18 I CA -1.112 60.269 61.300 0.135 0.000 1.119 18 I CB 1.872 39.960 38.000 0.147 0.000 1.289 18 I HN 0.291 nan 8.210 nan 0.000 0.438 19 Q N 4.469 124.337 119.800 0.113 0.000 2.295 19 Q HA 0.352 4.692 4.340 -0.000 0.000 0.259 19 Q C 0.428 176.515 176.000 0.145 0.000 0.976 19 Q CA -0.109 55.754 55.803 0.100 0.000 0.923 19 Q CB 1.931 30.708 28.738 0.066 0.000 1.185 19 Q HN 0.877 nan 8.270 nan 0.000 0.410 20 A N 4.308 127.223 122.820 0.159 0.000 1.908 20 A HA 0.276 4.596 4.320 -0.000 0.000 0.217 20 A C 0.430 178.086 177.584 0.121 0.000 1.378 20 A CA 0.458 52.629 52.037 0.224 0.000 0.613 20 A CB 0.240 19.371 19.000 0.220 0.000 1.053 20 A HN 0.609 nan 8.150 nan 0.000 0.484 21 L N 0.619 121.881 121.223 0.066 0.000 2.365 21 L HA 0.386 4.726 4.340 -0.000 0.000 0.273 21 L C -0.654 176.229 176.870 0.022 0.000 1.000 21 L CA -0.509 54.357 54.840 0.043 0.000 0.819 21 L CB 1.692 43.770 42.059 0.032 0.000 1.284 21 L HN 0.523 nan 8.230 nan 0.000 0.418 22 N N 3.885 122.599 118.700 0.024 0.000 2.479 22 N HA 0.158 4.898 4.740 -0.000 0.000 0.261 22 N C -0.624 174.893 175.510 0.012 0.000 0.979 22 N CA -0.334 52.725 53.050 0.015 0.000 0.930 22 N CB 0.861 39.361 38.487 0.021 0.000 1.172 22 N HN 0.669 nan 8.380 nan 0.000 0.499 23 N N 1.514 120.216 118.700 0.003 0.000 2.688 23 N HA -0.157 4.583 4.740 -0.000 0.000 0.258 23 N C -0.479 175.034 175.510 0.005 0.000 1.016 23 N CA 0.823 53.874 53.050 0.002 0.000 0.747 23 N CB -1.039 37.449 38.487 0.001 0.000 0.895 23 N HN 0.467 nan 8.380 nan 0.000 0.543 24 V N -1.808 118.109 119.914 0.006 0.000 2.394 24 V HA 0.657 4.777 4.120 -0.000 0.000 0.282 24 V C 0.609 176.704 176.094 0.002 0.000 1.031 24 V CA -0.644 61.662 62.300 0.010 0.000 0.881 24 V CB 2.168 34.001 31.823 0.017 0.000 0.982 24 V HN 0.164 nan 8.190 nan 0.000 0.451 25 S N 5.878 121.581 115.700 0.005 0.000 2.456 25 S HA 0.794 5.264 4.470 -0.000 0.000 0.316 25 S C -0.732 173.871 174.600 0.005 0.000 1.089 25 S CA -0.426 57.773 58.200 -0.000 0.000 1.101 25 S CB 1.226 64.425 63.200 -0.001 0.000 0.995 25 S HN 0.862 nan 8.310 nan 0.000 0.468 26 L N 3.644 124.857 121.223 -0.017 0.000 2.409 26 L HA 0.529 4.869 4.340 -0.000 0.000 0.272 26 L C -1.150 175.676 176.870 -0.072 0.000 0.980 26 L CA -0.415 54.393 54.840 -0.055 0.000 0.826 26 L CB 1.622 43.609 42.059 -0.121 0.000 1.268 26 L HN 0.791 nan 8.230 nan 0.000 0.407 27 H N 4.163 123.131 119.070 -0.171 0.000 2.581 27 H HA 0.673 5.229 4.556 -0.000 0.000 0.308 27 H C -1.586 173.601 175.328 -0.236 0.000 1.040 27 H CA -0.509 55.450 56.048 -0.148 0.000 1.231 27 H CB 1.111 30.838 29.762 -0.058 0.000 1.396 27 H HN 0.368 nan 8.280 nan 0.000 0.467 28 V N 8.977 128.562 119.914 -0.549 0.000 2.334 28 V HA 0.296 4.416 4.120 -0.000 0.000 0.281 28 V C -2.104 173.758 176.094 -0.386 0.000 1.016 28 V CA -1.754 60.242 62.300 -0.507 0.000 0.832 28 V CB 1.339 32.866 31.823 -0.492 0.000 0.999 28 V HN 0.819 nan 8.190 nan 0.000 0.439 29 P HA 0.213 nan 4.420 nan 0.000 0.271 29 P C -0.010 177.235 177.300 -0.092 0.000 1.233 29 P CA 0.122 63.104 63.100 -0.197 0.000 0.764 29 P CB 1.004 32.641 31.700 -0.107 0.000 0.825 30 A N 3.552 126.324 122.820 -0.079 0.000 2.555 30 A HA 0.364 4.684 4.320 -0.000 0.000 0.233 30 A C 1.566 179.135 177.584 -0.025 0.000 1.060 30 A CA 0.824 52.833 52.037 -0.046 0.000 0.759 30 A CB -1.230 17.748 19.000 -0.036 0.000 0.995 30 A HN 0.914 nan 8.150 nan 0.000 0.506 31 G N 0.422 109.212 108.800 -0.016 0.000 2.143 31 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.249 31 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.249 31 G C 0.046 174.945 174.900 -0.001 0.000 0.981 31 G CA 0.752 45.847 45.100 -0.008 0.000 0.665 31 G HN 1.017 nan 8.290 nan 0.000 0.528 32 Q N -1.107 118.696 119.800 0.005 0.000 2.433 32 Q HA 0.712 5.052 4.340 -0.000 0.000 0.279 32 Q C -0.344 175.680 176.000 0.041 0.000 1.105 32 Q CA -1.018 54.799 55.803 0.023 0.000 0.815 32 Q CB 2.090 30.850 28.738 0.037 0.000 1.403 32 Q HN 0.306 nan 8.270 nan 0.000 0.435 33 I N 1.831 122.424 120.570 0.039 0.000 2.307 33 I HA 0.240 4.410 4.170 -0.000 0.000 0.289 33 I C -1.133 175.017 176.117 0.056 0.000 1.021 33 I CA -0.565 60.760 61.300 0.040 0.000 1.224 33 I CB 0.470 38.477 38.000 0.012 0.000 1.376 33 I HN 0.494 nan 8.210 nan 0.000 0.470 34 Y N 5.441 125.724 120.300 -0.028 0.000 2.331 34 Y HA 0.659 5.209 4.550 -0.000 0.000 0.338 34 Y C 0.429 176.318 175.900 -0.019 0.000 0.992 34 Y CA -0.570 57.514 58.100 -0.027 0.000 1.121 34 Y CB 1.742 40.178 38.460 -0.039 0.000 1.184 34 Y HN 0.531 nan 8.280 nan 0.000 0.469 35 G N 4.379 112.951 108.800 -0.380 0.000 2.372 35 G HA2 0.533 4.493 3.960 -0.000 0.000 0.323 35 G HA3 0.533 4.493 3.960 -0.000 0.000 0.323 35 G C -1.806 173.015 174.900 -0.132 0.000 1.152 35 G CA -0.677 44.321 45.100 -0.171 0.000 0.906 35 G HN 0.564 nan 8.290 nan 0.000 0.460 36 V N 4.053 123.990 119.914 0.039 0.000 2.350 36 V HA 0.543 4.663 4.120 -0.000 0.000 0.285 36 V C 0.031 176.148 176.094 0.038 0.000 1.014 36 V CA -0.819 61.532 62.300 0.086 0.000 0.831 36 V CB 0.963 32.867 31.823 0.135 0.000 1.000 36 V HN 0.760 nan 8.190 nan 0.000 0.433 37 I N 3.141 123.722 120.570 0.018 0.000 2.892 37 I HA 1.009 5.179 4.170 -0.000 0.000 0.306 37 I C 0.131 176.265 176.117 0.028 0.000 1.078 37 I CA -0.187 61.123 61.300 0.017 0.000 1.032 37 I CB 2.421 40.417 38.000 -0.008 0.000 1.229 37 I HN 0.793 nan 8.210 nan 0.000 0.435 38 G N 3.328 112.151 108.800 0.038 0.000 2.441 38 G HA2 0.551 4.511 3.960 -0.000 0.000 0.294 38 G HA3 0.551 4.511 3.960 -0.000 0.000 0.294 38 G C -1.294 173.642 174.900 0.059 0.000 1.393 38 G CA -0.253 44.874 45.100 0.044 0.000 0.796 38 G HN 0.947 nan 8.290 nan 0.000 0.494 39 A N -0.018 122.836 122.820 0.056 0.000 2.583 39 A HA 0.494 4.814 4.320 -0.000 0.000 0.231 39 A C 1.030 178.671 177.584 0.095 0.000 1.065 39 A CA 0.839 52.916 52.037 0.066 0.000 0.760 39 A CB -0.253 18.777 19.000 0.051 0.000 1.001 39 A HN 1.510 nan 8.150 nan 0.000 0.509 40 S N 0.446 116.220 115.700 0.123 0.000 2.516 40 S HA 0.440 4.910 4.470 -0.000 0.000 0.282 40 S C 1.208 175.836 174.600 0.046 0.000 1.286 40 S CA 0.605 58.876 58.200 0.119 0.000 1.066 40 S CB 0.537 63.815 63.200 0.130 0.000 0.884 40 S HN 2.243 nan 8.310 nan 0.000 0.491 41 G N 1.955 110.768 108.800 0.021 0.000 2.198 41 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.257 41 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.257 41 G C 0.386 175.298 174.900 0.021 0.000 1.042 41 G CA 0.024 45.129 45.100 0.009 0.000 0.791 41 G HN 1.116 nan 8.290 nan 0.000 0.502 42 A N -0.517 122.324 122.820 0.035 0.000 2.465 42 A HA 0.678 4.998 4.320 -0.000 0.000 0.255 42 A C 2.108 179.720 177.584 0.047 0.000 1.274 42 A CA 1.292 53.354 52.037 0.041 0.000 0.920 42 A CB -0.185 18.842 19.000 0.046 0.000 1.033 42 A HN 2.406 nan 8.150 nan 0.000 0.516 43 G N 0.902 109.730 108.800 0.045 0.000 2.132 43 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.234 43 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.234 43 G C 1.027 175.967 174.900 0.066 0.000 0.989 43 G CA 0.531 45.670 45.100 0.064 0.000 0.676 43 G HN 0.644 nan 8.290 nan 0.000 0.522 44 K N 0.834 121.267 120.400 0.055 0.000 2.147 44 K HA -0.053 4.267 4.320 -0.000 0.000 0.205 44 K C 2.123 178.753 176.600 0.050 0.000 1.049 44 K CA 1.981 58.301 56.287 0.053 0.000 0.936 44 K CB -0.896 31.636 32.500 0.052 0.000 0.722 44 K HN 0.469 nan 8.250 nan 0.000 0.446 45 S N 1.540 117.270 115.700 0.050 0.000 2.353 45 S HA -0.124 4.346 4.470 -0.000 0.000 0.222 45 S C 2.092 176.733 174.600 0.069 0.000 1.035 45 S CA 1.996 60.226 58.200 0.050 0.000 1.025 45 S CB -0.830 62.395 63.200 0.041 0.000 0.902 45 S HN 0.453 nan 8.310 nan 0.000 0.440 46 T N 2.782 117.397 114.554 0.101 0.000 2.746 46 T HA -0.025 4.325 4.350 -0.000 0.000 0.267 46 T C 1.773 176.521 174.700 0.080 0.000 1.039 46 T CA 1.155 63.334 62.100 0.132 0.000 1.142 46 T CB -0.504 68.493 68.868 0.214 0.000 0.866 46 T HN 0.183 nan 8.240 nan 0.000 0.444 47 L N 1.595 122.856 121.223 0.062 0.000 2.012 47 L HA -0.076 4.264 4.340 -0.000 0.000 0.210 47 L C 1.925 178.808 176.870 0.021 0.000 1.073 47 L CA 1.609 56.472 54.840 0.038 0.000 0.748 47 L CB -0.733 41.350 42.059 0.041 0.000 0.891 47 L HN 0.151 nan 8.230 nan 0.000 0.431 48 I N -0.450 120.129 120.570 0.016 0.000 2.226 48 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 48 I C 2.639 178.749 176.117 -0.011 0.000 1.100 48 I CA 1.273 62.567 61.300 -0.010 0.000 1.374 48 I CB -1.787 36.192 38.000 -0.036 0.000 1.057 48 I HN 0.310 nan 8.210 nan 0.000 0.413 49 R N 0.216 120.724 120.500 0.013 0.000 2.096 49 R HA -0.137 4.202 4.340 -0.000 0.000 0.235 49 R C 2.420 178.733 176.300 0.021 0.000 1.127 49 R CA 1.705 57.823 56.100 0.029 0.000 0.968 49 R CB -0.685 29.654 30.300 0.066 0.000 0.861 49 R HN 0.365 nan 8.270 nan 0.000 0.440 50 C N 0.097 119.406 119.300 0.016 0.000 2.419 50 C HA -0.047 4.413 4.460 -0.000 0.000 0.281 50 C C 2.647 177.633 174.990 -0.007 0.000 1.336 50 C CA 0.288 59.308 59.018 0.003 0.000 1.770 50 C CB -0.702 27.036 27.740 -0.003 0.000 1.929 50 C HN 0.296 nan 8.230 nan 0.000 0.509 51 V N 2.760 122.666 119.914 -0.013 0.000 2.332 51 V HA -0.197 3.923 4.120 -0.000 0.000 0.248 51 V C 1.823 177.907 176.094 -0.016 0.000 1.055 51 V CA 2.491 64.778 62.300 -0.022 0.000 1.038 51 V CB -0.659 31.144 31.823 -0.033 0.000 0.651 51 V HN 0.844 nan 8.190 nan 0.000 0.450 52 N N -0.068 118.628 118.700 -0.007 0.000 2.238 52 N HA 0.166 4.906 4.740 -0.000 0.000 0.222 52 N C 0.654 176.169 175.510 0.008 0.000 1.133 52 N CA -0.206 52.844 53.050 0.000 0.000 0.854 52 N CB 0.515 39.007 38.487 0.008 0.000 1.041 52 N HN 0.162 nan 8.380 nan 0.000 0.510 53 L N -0.737 120.489 121.223 0.005 0.000 3.843 53 L HA -0.236 4.104 4.340 -0.000 0.000 0.411 53 L C 0.065 176.948 176.870 0.020 0.000 1.205 53 L CA 0.410 55.254 54.840 0.007 0.000 0.945 53 L CB -1.671 40.388 42.059 0.001 0.000 1.929 53 L HN 0.401 nan 8.230 nan 0.000 0.934 54 L N -0.980 120.264 121.223 0.034 0.000 2.046 54 L HA -0.061 4.279 4.340 -0.000 0.000 0.208 54 L C 1.302 178.202 176.870 0.050 0.000 1.077 54 L CA 1.312 56.183 54.840 0.051 0.000 0.747 54 L CB -0.208 41.896 42.059 0.075 0.000 0.896 54 L HN 0.411 nan 8.230 nan 0.000 0.432 55 E N 0.393 120.621 120.200 0.046 0.000 2.191 55 E HA 0.323 4.673 4.350 -0.000 0.000 0.278 55 E C -0.587 176.013 176.600 -0.001 0.000 0.972 55 E CA -0.425 55.999 56.400 0.040 0.000 0.804 55 E CB 1.506 31.247 29.700 0.067 0.000 1.110 55 E HN 0.141 nan 8.360 nan 0.000 0.394 56 R N 3.021 123.504 120.500 -0.028 0.000 2.202 56 R HA 0.273 4.613 4.340 -0.000 0.000 0.334 56 R C -2.067 174.187 176.300 -0.076 0.000 1.036 56 R CA -1.649 54.425 56.100 -0.044 0.000 0.878 56 R CB 0.624 30.899 30.300 -0.042 0.000 1.067 56 R HN 0.189 nan 8.270 nan 0.000 0.457 57 P HA 0.023 nan 4.420 nan 0.000 0.276 57 P C 0.023 177.280 177.300 -0.072 0.000 1.253 57 P CA -0.099 62.959 63.100 -0.069 0.000 0.766 57 P CB 1.403 33.076 31.700 -0.045 0.000 0.845 58 T N 1.982 116.481 114.554 -0.092 0.000 2.788 58 T HA -0.110 4.240 4.350 -0.000 0.000 0.268 58 T C 0.632 175.296 174.700 -0.060 0.000 1.044 58 T CA 1.490 63.539 62.100 -0.085 0.000 1.139 58 T CB -0.032 68.775 68.868 -0.101 0.000 0.867 58 T HN 0.528 nan 8.240 nan 0.000 0.454 59 E N -0.998 119.171 120.200 -0.051 0.000 2.369 59 E HA 0.544 4.894 4.350 -0.000 0.000 0.270 59 E C -0.188 176.392 176.600 -0.032 0.000 0.909 59 E CA -0.666 55.711 56.400 -0.038 0.000 0.775 59 E CB 2.415 32.096 29.700 -0.032 0.000 1.270 59 E HN 0.327 nan 8.360 nan 0.000 0.445 60 G N 0.656 109.440 108.800 -0.027 0.000 2.663 60 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.686 60 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.686 60 G C -0.883 174.003 174.900 -0.023 0.000 1.288 60 G CA -0.714 44.372 45.100 -0.023 0.000 0.836 60 G HN 0.389 nan 8.290 nan 0.000 0.584 61 S N -1.132 114.556 115.700 -0.020 0.000 2.521 61 S HA 0.735 5.205 4.470 -0.000 0.000 0.295 61 S C -0.102 174.486 174.600 -0.020 0.000 1.098 61 S CA -0.608 57.581 58.200 -0.019 0.000 0.999 61 S CB 2.093 65.283 63.200 -0.017 0.000 1.034 61 S HN 1.214 nan 8.310 nan 0.000 0.483 62 V N 3.565 123.467 119.914 -0.021 0.000 2.417 62 V HA 0.550 4.670 4.120 -0.000 0.000 0.291 62 V C -0.829 175.252 176.094 -0.022 0.000 1.024 62 V CA -0.687 61.598 62.300 -0.024 0.000 0.861 62 V CB 1.421 33.229 31.823 -0.024 0.000 0.985 62 V HN 0.708 nan 8.190 nan 0.000 0.436 63 L N 6.661 127.869 121.223 -0.024 0.000 2.343 63 L HA 0.737 5.077 4.340 -0.000 0.000 0.278 63 L C -0.739 176.114 176.870 -0.028 0.000 0.996 63 L CA -0.004 54.823 54.840 -0.022 0.000 0.831 63 L CB 1.743 43.792 42.059 -0.016 0.000 1.232 63 L HN 0.443 nan 8.230 nan 0.000 0.413 64 V N 4.687 124.586 119.914 -0.025 0.000 2.487 64 V HA 0.376 4.496 4.120 -0.000 0.000 0.298 64 V C 0.006 176.087 176.094 -0.021 0.000 1.028 64 V CA -0.596 61.687 62.300 -0.028 0.000 0.860 64 V CB 1.407 33.215 31.823 -0.026 0.000 0.991 64 V HN 0.821 nan 8.190 nan 0.000 0.427 65 D N 4.079 124.465 120.400 -0.023 0.000 2.751 65 D HA -0.198 4.442 4.640 -0.000 0.000 0.233 65 D C 1.243 177.534 176.300 -0.014 0.000 1.149 65 D CA 1.988 55.978 54.000 -0.018 0.000 0.682 65 D CB -1.061 39.730 40.800 -0.015 0.000 1.068 65 D HN 1.574 nan 8.370 nan 0.000 0.429 66 G N -0.544 108.247 108.800 -0.014 0.000 2.148 66 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.254 66 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.254 66 G C 0.111 175.006 174.900 -0.010 0.000 0.981 66 G CA 0.622 45.716 45.100 -0.010 0.000 0.670 66 G HN 0.582 nan 8.290 nan 0.000 0.528 67 Q N -0.041 119.752 119.800 -0.011 0.000 2.337 67 Q HA 0.567 4.907 4.340 -0.000 0.000 0.266 67 Q C -0.453 175.540 176.000 -0.011 0.000 1.023 67 Q CA -0.568 55.229 55.803 -0.010 0.000 0.829 67 Q CB 1.830 30.563 28.738 -0.009 0.000 1.306 67 Q HN 0.516 nan 8.270 nan 0.000 0.449 68 E N 1.665 121.859 120.200 -0.010 0.000 2.214 68 E HA 0.363 4.713 4.350 -0.000 0.000 0.274 68 E C -1.145 175.448 176.600 -0.011 0.000 0.977 68 E CA -0.816 55.577 56.400 -0.012 0.000 0.827 68 E CB 1.335 31.027 29.700 -0.012 0.000 1.130 68 E HN 0.245 nan 8.360 nan 0.000 0.394 69 L N 2.179 123.395 121.223 -0.012 0.000 2.264 69 L HA 0.291 4.631 4.340 -0.000 0.000 0.289 69 L C -0.090 176.773 176.870 -0.012 0.000 1.044 69 L CA 0.093 54.927 54.840 -0.011 0.000 0.807 69 L CB 1.346 43.398 42.059 -0.011 0.000 1.192 69 L HN 0.429 nan 8.230 nan 0.000 0.425 70 T N 0.996 115.543 114.554 -0.011 0.000 2.812 70 T HA 0.223 4.573 4.350 -0.000 0.000 0.282 70 T C 1.106 175.800 174.700 -0.010 0.000 0.990 70 T CA -0.506 61.587 62.100 -0.012 0.000 0.960 70 T CB 1.537 70.399 68.868 -0.011 0.000 0.948 70 T HN 0.605 nan 8.240 nan 0.000 0.438 71 T N 3.158 117.706 114.554 -0.011 0.000 3.007 71 T HA 0.014 4.364 4.350 -0.000 0.000 0.270 71 T C 2.075 176.771 174.700 -0.006 0.000 1.107 71 T CA 0.661 62.756 62.100 -0.009 0.000 1.118 71 T CB -0.215 68.647 68.868 -0.011 0.000 0.889 71 T HN 0.425 nan 8.240 nan 0.000 0.506 72 L N 1.507 122.726 121.223 -0.008 0.000 2.083 72 L HA -0.043 4.297 4.340 -0.000 0.000 0.209 72 L C 1.408 178.276 176.870 -0.004 0.000 1.083 72 L CA 0.749 55.586 54.840 -0.006 0.000 0.752 72 L CB -0.494 41.560 42.059 -0.007 0.000 0.899 72 L HN 0.248 nan 8.230 nan 0.000 0.433 73 S N -0.816 114.882 115.700 -0.004 0.000 2.466 73 S HA 0.209 4.679 4.470 -0.000 0.000 0.313 73 S C 0.732 175.332 174.600 -0.000 0.000 1.078 73 S CA -0.795 57.404 58.200 -0.002 0.000 1.115 73 S CB 1.072 64.270 63.200 -0.003 0.000 1.006 73 S HN 0.091 nan 8.310 nan 0.000 0.487 74 E N 2.672 122.872 120.200 0.001 0.000 2.110 74 E HA -0.089 4.261 4.350 -0.000 0.000 0.193 74 E C 1.671 178.273 176.600 0.004 0.000 0.988 74 E CA 1.116 57.518 56.400 0.003 0.000 0.804 74 E CB -0.348 29.355 29.700 0.004 0.000 0.745 74 E HN 0.707 nan 8.360 nan 0.000 0.458 75 S N 1.286 116.987 115.700 0.003 0.000 2.382 75 S HA -0.140 4.330 4.470 -0.000 0.000 0.228 75 S C 1.723 176.324 174.600 0.003 0.000 1.027 75 S CA 0.906 59.108 58.200 0.003 0.000 0.991 75 S CB -0.084 63.118 63.200 0.002 0.000 0.823 75 S HN 0.242 nan 8.310 nan 0.000 0.469 76 E N 1.044 121.245 120.200 0.001 0.000 2.051 76 E HA -0.119 4.231 4.350 -0.000 0.000 0.192 76 E C 2.136 178.737 176.600 0.001 0.000 0.991 76 E CA 0.700 57.100 56.400 0.000 0.000 0.799 76 E CB -0.560 29.140 29.700 -0.001 0.000 0.748 76 E HN 0.361 nan 8.360 nan 0.000 0.449 77 L N 1.303 122.527 121.223 0.002 0.000 2.046 77 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 77 L C 2.179 179.052 176.870 0.006 0.000 1.077 77 L CA 1.872 56.714 54.840 0.003 0.000 0.747 77 L CB -0.885 41.176 42.059 0.004 0.000 0.896 77 L HN 0.033 nan 8.230 nan 0.000 0.432 78 T N -0.443 114.115 114.554 0.006 0.000 2.746 78 T HA -0.205 4.145 4.350 -0.000 0.000 0.267 78 T C 1.870 176.575 174.700 0.007 0.000 1.039 78 T CA 1.730 63.835 62.100 0.008 0.000 1.142 78 T CB -0.167 68.706 68.868 0.008 0.000 0.866 78 T HN 0.372 nan 8.240 nan 0.000 0.444 79 K N 1.143 121.546 120.400 0.005 0.000 2.063 79 K HA 0.005 4.325 4.320 -0.000 0.000 0.208 79 K C 2.631 179.233 176.600 0.003 0.000 1.048 79 K CA 1.298 57.588 56.287 0.004 0.000 0.928 79 K CB -0.270 32.231 32.500 0.002 0.000 0.713 79 K HN 0.292 nan 8.250 nan 0.000 0.442 80 A N 1.401 124.222 122.820 0.002 0.000 2.014 80 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 80 A C 1.957 179.542 177.584 0.002 0.000 1.163 80 A CA 0.965 53.002 52.037 0.000 0.000 0.652 80 A CB -0.295 18.703 19.000 -0.002 0.000 0.808 80 A HN 0.201 nan 8.150 nan 0.000 0.449 81 R N -0.483 120.021 120.500 0.006 0.000 2.120 81 R HA -0.104 4.236 4.340 -0.000 0.000 0.234 81 R C 2.328 178.634 176.300 0.010 0.000 1.123 81 R CA 1.465 57.571 56.100 0.011 0.000 0.975 81 R CB -0.272 30.038 30.300 0.017 0.000 0.866 81 R HN 0.502 nan 8.270 nan 0.000 0.446 82 R N 0.231 120.736 120.500 0.008 0.000 2.081 82 R HA -0.127 4.213 4.340 -0.000 0.000 0.235 82 R C 2.286 178.588 176.300 0.004 0.000 1.131 82 R CA 1.141 57.246 56.100 0.007 0.000 0.960 82 R CB -0.110 30.193 30.300 0.005 0.000 0.856 82 R HN 0.235 nan 8.270 nan 0.000 0.436 83 Q N 0.327 120.127 119.800 0.001 0.000 2.119 83 Q HA -0.070 4.270 4.340 -0.000 0.000 0.201 83 Q C 0.697 176.694 176.000 -0.005 0.000 0.972 83 Q CA 0.756 56.557 55.803 -0.003 0.000 0.847 83 Q CB -0.040 28.695 28.738 -0.005 0.000 0.903 83 Q HN 0.223 nan 8.270 nan 0.000 0.433 84 I N 0.398 120.966 120.570 -0.004 0.000 2.354 84 I HA 0.493 4.663 4.170 -0.000 0.000 0.286 84 I C -0.103 176.013 176.117 -0.002 0.000 1.007 84 I CA -0.542 60.753 61.300 -0.008 0.000 1.167 84 I CB 1.263 39.255 38.000 -0.013 0.000 1.320 84 I HN -0.042 nan 8.210 nan 0.000 0.458 85 G N 6.520 115.318 108.800 -0.004 0.000 2.488 85 G HA2 0.632 4.592 3.960 -0.000 0.000 0.318 85 G HA3 0.632 4.592 3.960 -0.000 0.000 0.318 85 G C -1.020 173.875 174.900 -0.008 0.000 1.188 85 G CA -0.827 44.276 45.100 0.005 0.000 0.944 85 G HN 0.700 nan 8.290 nan 0.000 0.495 86 M N -0.276 119.327 119.600 0.005 0.000 2.593 86 M HA 0.670 5.150 4.480 -0.000 0.000 0.290 86 M C -1.626 174.649 176.300 -0.041 0.000 1.244 86 M CA -0.751 54.514 55.300 -0.059 0.000 0.857 86 M CB 2.373 34.926 32.600 -0.079 0.000 1.738 86 M HN 0.416 nan 8.290 nan 0.000 0.461 87 I N 1.331 121.785 120.570 -0.193 0.000 3.002 87 I HA 0.550 4.720 4.170 -0.000 0.000 0.310 87 I C -1.475 174.431 176.117 -0.352 0.000 1.087 87 I CA -0.672 60.575 61.300 -0.087 0.000 1.017 87 I CB 2.483 40.453 38.000 -0.049 0.000 1.226 87 I HN 0.572 nan 8.210 nan 0.000 0.443 88 F N 0.787 120.746 119.950 0.015 0.000 2.575 88 F HA 0.358 4.885 4.527 -0.000 0.000 0.330 88 F C 1.313 177.099 175.800 -0.023 0.000 1.056 88 F CA -0.373 57.633 58.000 0.009 0.000 0.964 88 F CB 1.256 40.272 39.000 0.026 0.000 1.258 88 F HN 0.426 nan 8.300 nan 0.000 0.484 89 Q N -0.440 119.543 119.800 0.304 0.000 2.084 89 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 89 Q C -0.364 175.717 176.000 0.136 0.000 0.978 89 Q CA 1.512 57.450 55.803 0.224 0.000 0.844 89 Q CB -0.059 28.901 28.738 0.371 0.000 0.898 89 Q HN 0.482 nan 8.270 nan 0.000 0.426 90 H N -3.032 115.988 119.070 -0.082 0.000 2.907 90 H HA 0.185 4.741 4.556 -0.000 0.000 0.361 90 H C 0.088 175.305 175.328 -0.185 0.000 1.194 90 H CA -0.888 55.011 56.048 -0.249 0.000 1.152 90 H CB 0.690 30.413 29.762 -0.065 0.000 1.867 90 H HN -0.115 nan 8.280 nan 0.000 0.561 91 F N 0.361 120.405 119.950 0.158 0.000 2.161 91 F HA -0.181 4.346 4.527 -0.000 0.000 0.300 91 F C 1.483 177.348 175.800 0.109 0.000 1.089 91 F CA 1.435 59.502 58.000 0.111 0.000 1.282 91 F CB -0.351 38.691 39.000 0.070 0.000 1.010 91 F HN 0.526 nan 8.300 nan 0.000 0.485 92 N N 0.467 119.319 118.700 0.253 0.000 2.735 92 N HA -0.216 4.524 4.740 -0.000 0.000 0.248 92 N C -0.551 175.006 175.510 0.079 0.000 1.083 92 N CA 0.268 53.372 53.050 0.090 0.000 0.703 92 N CB -1.471 36.985 38.487 -0.052 0.000 1.005 92 N HN 0.231 nan 8.380 nan 0.000 0.550 93 L N 0.058 121.353 121.223 0.119 0.000 2.439 93 L HA 0.372 4.712 4.340 -0.000 0.000 0.261 93 L C 0.991 177.886 176.870 0.041 0.000 1.153 93 L CA -0.659 54.228 54.840 0.078 0.000 0.808 93 L CB 0.571 42.676 42.059 0.077 0.000 1.126 93 L HN 0.058 nan 8.230 nan 0.000 0.460 94 L N 0.988 122.228 121.223 0.028 0.000 2.282 94 L HA 0.245 4.585 4.340 -0.000 0.000 0.288 94 L C 1.160 178.038 176.870 0.012 0.000 1.033 94 L CA -0.179 54.669 54.840 0.014 0.000 0.807 94 L CB 1.749 43.814 42.059 0.010 0.000 1.209 94 L HN 0.681 nan 8.230 nan 0.000 0.423 95 S N 0.452 116.155 115.700 0.006 0.000 2.382 95 S HA -0.196 4.274 4.470 -0.000 0.000 0.228 95 S C 2.002 176.596 174.600 -0.009 0.000 1.027 95 S CA 1.698 59.896 58.200 -0.003 0.000 0.991 95 S CB -0.021 63.176 63.200 -0.005 0.000 0.823 95 S HN 0.786 nan 8.310 nan 0.000 0.469 96 S N 0.820 116.517 115.700 -0.004 0.000 2.383 96 S HA -0.011 4.459 4.470 -0.000 0.000 0.229 96 S C 0.831 175.431 174.600 -0.001 0.000 1.030 96 S CA 0.889 59.086 58.200 -0.005 0.000 1.002 96 S CB -0.007 63.193 63.200 -0.001 0.000 0.829 96 S HN 0.375 nan 8.310 nan 0.000 0.467 97 R N 0.997 121.503 120.500 0.011 0.000 2.720 97 R HA 0.415 4.755 4.340 -0.000 0.000 0.272 97 R C 0.301 176.618 176.300 0.029 0.000 0.991 97 R CA -0.257 55.859 56.100 0.027 0.000 1.010 97 R CB 1.386 31.714 30.300 0.046 0.000 1.141 97 R HN 0.356 nan 8.270 nan 0.000 0.494 98 T N -1.936 112.646 114.554 0.047 0.000 2.732 98 T HA 0.072 4.422 4.350 -0.000 0.000 0.287 98 T C 1.551 176.308 174.700 0.096 0.000 0.993 98 T CA -0.876 61.260 62.100 0.060 0.000 0.966 98 T CB 0.544 69.451 68.868 0.065 0.000 1.047 98 T HN 0.197 nan 8.240 nan 0.000 0.527 99 V N -0.001 119.982 119.914 0.114 0.000 2.343 99 V HA -0.091 4.029 4.120 -0.000 0.000 0.247 99 V C 2.080 178.234 176.094 0.099 0.000 1.051 99 V CA 1.893 64.254 62.300 0.101 0.000 1.036 99 V CB -1.225 30.667 31.823 0.115 0.000 0.654 99 V HN 0.827 nan 8.190 nan 0.000 0.451 100 F N 1.883 121.855 119.950 0.036 0.000 2.134 100 F HA -0.076 4.451 4.527 -0.000 0.000 0.299 100 F C 2.189 178.004 175.800 0.024 0.000 1.097 100 F CA 1.702 59.720 58.000 0.030 0.000 1.264 100 F CB -0.697 38.318 39.000 0.024 0.000 1.001 100 F HN 0.149 nan 8.300 nan 0.000 0.479 101 G N 0.242 109.177 108.800 0.225 0.000 2.418 101 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.217 101 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.217 101 G C 1.523 176.443 174.900 0.033 0.000 1.158 101 G CA 1.004 46.189 45.100 0.143 0.000 0.771 101 G HN 0.337 nan 8.290 nan 0.000 0.545 102 N N 0.459 119.169 118.700 0.016 0.000 2.166 102 N HA -0.107 4.633 4.740 -0.000 0.000 0.186 102 N C 2.334 177.825 175.510 -0.030 0.000 1.019 102 N CA 1.152 54.203 53.050 0.002 0.000 0.856 102 N CB -0.556 37.942 38.487 0.018 0.000 0.993 102 N HN 0.203 nan 8.380 nan 0.000 0.426 103 V N 1.477 121.341 119.914 -0.084 0.000 2.343 103 V HA -0.178 3.942 4.120 -0.000 0.000 0.247 103 V C 2.288 178.312 176.094 -0.117 0.000 1.051 103 V CA 1.782 64.014 62.300 -0.114 0.000 1.036 103 V CB -0.934 30.772 31.823 -0.195 0.000 0.654 103 V HN 0.308 nan 8.190 nan 0.000 0.451 104 A N -0.649 122.082 122.820 -0.148 0.000 2.168 104 A HA -0.028 4.292 4.320 -0.000 0.000 0.215 104 A C 2.158 179.728 177.584 -0.024 0.000 1.152 104 A CA 0.965 52.950 52.037 -0.087 0.000 0.716 104 A CB -0.466 18.503 19.000 -0.051 0.000 0.794 104 A HN 0.517 nan 8.150 nan 0.000 0.465 105 L N 0.197 121.411 121.223 -0.016 0.000 2.013 105 L HA -0.167 4.173 4.340 -0.000 0.000 0.212 105 L C -0.064 176.809 176.870 0.006 0.000 1.073 105 L CA 2.098 56.941 54.840 0.004 0.000 0.753 105 L CB -1.257 40.807 42.059 0.008 0.000 0.890 105 L HN 0.336 nan 8.230 nan 0.000 0.432 106 P HA -0.131 nan 4.420 nan 0.000 0.222 106 P C 1.894 179.197 177.300 0.005 0.000 1.153 106 P CA 1.264 64.368 63.100 0.007 0.000 0.798 106 P CB 0.115 31.820 31.700 0.009 0.000 0.796 107 L N 0.198 121.420 121.223 -0.001 0.000 2.046 107 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 107 L C 2.910 179.786 176.870 0.010 0.000 1.077 107 L CA 1.669 56.510 54.840 0.002 0.000 0.747 107 L CB -1.025 41.031 42.059 -0.004 0.000 0.896 107 L HN 0.045 nan 8.230 nan 0.000 0.432 108 E N 0.657 120.865 120.200 0.013 0.000 2.110 108 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 108 E C 2.357 178.966 176.600 0.015 0.000 0.988 108 E CA 0.960 57.371 56.400 0.018 0.000 0.804 108 E CB -0.012 29.702 29.700 0.023 0.000 0.745 108 E HN 0.464 nan 8.360 nan 0.000 0.458 109 L N 0.457 121.688 121.223 0.013 0.000 2.042 109 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 109 L C 1.728 178.605 176.870 0.011 0.000 1.076 109 L CA 1.282 56.129 54.840 0.012 0.000 0.749 109 L CB -0.183 41.883 42.059 0.012 0.000 0.893 109 L HN 0.167 nan 8.230 nan 0.000 0.432 110 D N -1.949 118.457 120.400 0.011 0.000 2.753 110 D HA -0.010 4.630 4.640 -0.000 0.000 0.291 110 D C 1.780 178.086 176.300 0.010 0.000 1.075 110 D CA 0.378 54.384 54.000 0.010 0.000 0.946 110 D CB -0.128 40.677 40.800 0.009 0.000 1.376 110 D HN 0.165 nan 8.370 nan 0.000 0.482 111 N N 0.434 119.140 118.700 0.010 0.000 2.120 111 N HA -0.104 4.636 4.740 -0.000 0.000 0.188 111 N C -0.313 175.204 175.510 0.012 0.000 1.024 111 N CA 1.418 54.474 53.050 0.010 0.000 0.852 111 N CB 0.067 38.560 38.487 0.009 0.000 1.003 111 N HN -0.040 nan 8.380 nan 0.000 0.424 112 T N 1.053 115.616 114.554 0.014 0.000 3.433 112 T HA -0.111 4.239 4.350 -0.000 0.000 0.412 112 T C -2.560 172.152 174.700 0.019 0.000 0.768 112 T CA 0.055 62.165 62.100 0.017 0.000 2.077 112 T CB -1.383 67.494 68.868 0.015 0.000 1.700 112 T HN 0.358 nan 8.240 nan 0.000 0.666 113 P HA 0.334 nan 4.420 nan 0.000 0.287 113 P C 0.825 178.144 177.300 0.032 0.000 1.307 113 P CA -0.602 62.513 63.100 0.024 0.000 0.777 113 P CB 1.337 33.050 31.700 0.022 0.000 0.883 114 K N 1.710 122.127 120.400 0.028 0.000 2.063 114 K HA -0.119 4.201 4.320 -0.000 0.000 0.208 114 K C 0.498 177.123 176.600 0.042 0.000 1.048 114 K CA 1.517 57.823 56.287 0.032 0.000 0.928 114 K CB 0.058 32.572 32.500 0.024 0.000 0.713 114 K HN 0.436 nan 8.250 nan 0.000 0.442 115 D N -0.845 119.580 120.400 0.041 0.000 2.500 115 D HA 0.023 4.663 4.640 -0.000 0.000 0.217 115 D C 0.759 177.094 176.300 0.058 0.000 1.159 115 D CA 0.166 54.197 54.000 0.052 0.000 0.828 115 D CB 0.557 41.382 40.800 0.041 0.000 1.039 115 D HN 0.138 nan 8.370 nan 0.000 0.512 116 E N 0.479 120.706 120.200 0.045 0.000 2.409 116 E HA -0.061 4.289 4.350 -0.000 0.000 0.198 116 E C 1.834 178.463 176.600 0.048 0.000 1.024 116 E CA 0.228 56.651 56.400 0.039 0.000 0.861 116 E CB 0.484 30.198 29.700 0.023 0.000 0.788 116 E HN 0.052 nan 8.360 nan 0.000 0.521 117 V N 1.593 121.548 119.914 0.068 0.000 2.295 117 V HA -0.301 3.819 4.120 -0.000 0.000 0.246 117 V C 2.136 178.313 176.094 0.139 0.000 1.049 117 V CA 1.842 64.189 62.300 0.079 0.000 1.024 117 V CB -0.326 31.577 31.823 0.134 0.000 0.648 117 V HN 0.207 nan 8.190 nan 0.000 0.447 118 K N -0.395 120.144 120.400 0.232 0.000 2.097 118 K HA -0.152 4.168 4.320 -0.000 0.000 0.206 118 K C 2.390 179.077 176.600 0.146 0.000 1.049 118 K CA 1.346 57.808 56.287 0.291 0.000 0.933 118 K CB -0.240 32.411 32.500 0.253 0.000 0.717 118 K HN 0.400 nan 8.250 nan 0.000 0.442 119 R N 0.547 121.099 120.500 0.087 0.000 2.083 119 R HA -0.101 4.239 4.340 -0.000 0.000 0.237 119 R C 2.408 178.724 176.300 0.026 0.000 1.137 119 R CA 1.494 57.626 56.100 0.052 0.000 0.951 119 R CB -0.196 30.126 30.300 0.037 0.000 0.851 119 R HN 0.152 nan 8.270 nan 0.000 0.434 120 R N 0.041 120.545 120.500 0.006 0.000 2.075 120 R HA -0.055 4.284 4.340 -0.000 0.000 0.232 120 R C 2.333 178.609 176.300 -0.041 0.000 1.126 120 R CA 1.174 57.265 56.100 -0.015 0.000 0.963 120 R CB -0.284 30.001 30.300 -0.024 0.000 0.858 120 R HN 0.065 nan 8.270 nan 0.000 0.435 121 V N 0.457 120.320 119.914 -0.085 0.000 2.307 121 V HA -0.229 3.891 4.120 -0.000 0.000 0.245 121 V C 2.132 178.178 176.094 -0.080 0.000 1.045 121 V CA 2.194 64.390 62.300 -0.173 0.000 1.024 121 V CB -0.545 30.986 31.823 -0.486 0.000 0.651 121 V HN 0.382 nan 8.190 nan 0.000 0.449 122 T N -0.414 114.147 114.554 0.011 0.000 2.746 122 T HA -0.189 4.161 4.350 -0.000 0.000 0.267 122 T C 1.805 176.526 174.700 0.036 0.000 1.039 122 T CA 1.610 63.750 62.100 0.067 0.000 1.142 122 T CB -0.244 68.690 68.868 0.111 0.000 0.866 122 T HN 0.583 nan 8.240 nan 0.000 0.444 123 E N 0.543 120.757 120.200 0.023 0.000 2.077 123 E HA -0.099 4.251 4.350 -0.000 0.000 0.193 123 E C 2.010 178.616 176.600 0.009 0.000 0.989 123 E CA 0.789 57.199 56.400 0.017 0.000 0.800 123 E CB -0.169 29.539 29.700 0.012 0.000 0.746 123 E HN 0.249 nan 8.360 nan 0.000 0.452 124 L N 0.476 121.695 121.223 -0.005 0.000 2.056 124 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 124 L C 2.258 179.128 176.870 0.001 0.000 1.078 124 L CA 1.434 56.269 54.840 -0.009 0.000 0.749 124 L CB -0.943 41.098 42.059 -0.029 0.000 0.901 124 L HN 0.168 nan 8.230 nan 0.000 0.433 125 L N -1.491 119.734 121.223 0.004 0.000 2.046 125 L HA -0.212 4.127 4.340 -0.000 0.000 0.208 125 L C 2.719 179.608 176.870 0.032 0.000 1.077 125 L CA 1.362 56.216 54.840 0.024 0.000 0.747 125 L CB -0.589 41.496 42.059 0.043 0.000 0.896 125 L HN 0.278 nan 8.230 nan 0.000 0.432 126 S N 0.012 115.731 115.700 0.031 0.000 2.368 126 S HA -0.173 4.297 4.470 -0.000 0.000 0.224 126 S C 1.918 176.532 174.600 0.023 0.000 1.029 126 S CA 1.135 59.353 58.200 0.030 0.000 0.988 126 S CB -0.185 63.032 63.200 0.028 0.000 0.838 126 S HN 0.278 nan 8.310 nan 0.000 0.462 127 L N 2.434 123.668 121.223 0.018 0.000 2.017 127 L HA -0.034 4.306 4.340 -0.000 0.000 0.208 127 L C 2.412 179.292 176.870 0.017 0.000 1.073 127 L CA 2.305 57.154 54.840 0.015 0.000 0.745 127 L CB -0.891 41.174 42.059 0.010 0.000 0.894 127 L HN 0.372 nan 8.230 nan 0.000 0.432 128 V N -2.465 117.460 119.914 0.019 0.000 2.759 128 V HA 0.221 4.341 4.120 -0.000 0.000 0.256 128 V C 1.857 177.967 176.094 0.027 0.000 1.080 128 V CA 1.097 63.410 62.300 0.023 0.000 1.101 128 V CB -0.923 30.915 31.823 0.025 0.000 0.698 128 V HN 0.742 nan 8.190 nan 0.000 0.477 129 G N 0.080 108.897 108.800 0.029 0.000 2.195 129 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.246 129 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.246 129 G C -0.241 174.685 174.900 0.043 0.000 0.984 129 G CA 0.268 45.387 45.100 0.032 0.000 0.633 129 G HN 1.004 nan 8.290 nan 0.000 0.525 130 L N 0.639 121.890 121.223 0.047 0.000 2.319 130 L HA 0.828 5.168 4.340 -0.000 0.000 0.281 130 L C 0.787 177.701 176.870 0.073 0.000 1.005 130 L CA 0.968 55.847 54.840 0.065 0.000 0.828 130 L CB 1.410 43.501 42.059 0.053 0.000 1.227 130 L HN 0.769 nan 8.230 nan 0.000 0.415 131 G N 2.614 111.468 108.800 0.090 0.000 0.000 131 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.000 131 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.000 131 G C 0.421 175.375 174.900 0.089 0.000 0.000 131 G CA 0.343 45.497 45.100 0.091 0.000 0.000 131 G HN 0.442 nan 8.290 nan 0.000 0.000 132 D N 1.295 121.735 120.400 0.067 0.000 2.097 132 D HA -0.020 4.620 4.640 -0.000 0.000 0.195 132 D C 2.289 178.608 176.300 0.032 0.000 0.989 132 D CA 1.178 55.207 54.000 0.049 0.000 0.827 132 D CB -0.020 40.801 40.800 0.036 0.000 0.966 132 D HN 0.402 nan 8.370 nan 0.000 0.456 133 K N -0.675 119.750 120.400 0.041 0.000 2.062 133 K HA -0.072 4.248 4.320 -0.000 0.000 0.205 133 K C 0.811 177.323 176.600 -0.146 0.000 1.051 133 K CA 0.913 57.192 56.287 -0.013 0.000 0.941 133 K CB -0.022 32.523 32.500 0.074 0.000 0.719 133 K HN 0.244 nan 8.250 nan 0.000 0.440 134 H N -0.316 118.774 119.070 0.033 0.000 2.492 134 H HA 0.064 4.620 4.556 -0.000 0.000 0.264 134 H C 0.424 175.800 175.328 0.079 0.000 1.150 134 H CA -0.299 55.776 56.048 0.044 0.000 0.962 134 H CB 0.508 30.284 29.762 0.024 0.000 1.766 134 H HN 0.114 nan 8.280 nan 0.000 0.589 135 D N 0.026 120.505 120.400 0.133 0.000 2.149 135 D HA -0.140 4.500 4.640 -0.000 0.000 0.198 135 D C 1.776 178.171 176.300 0.158 0.000 0.990 135 D CA 1.367 55.457 54.000 0.150 0.000 0.839 135 D CB 0.409 41.287 40.800 0.129 0.000 0.948 135 D HN 0.257 nan 8.370 nan 0.000 0.460 136 S N -0.872 114.908 115.700 0.133 0.000 2.368 136 S HA -0.156 4.314 4.470 -0.000 0.000 0.225 136 S C 0.558 175.284 174.600 0.210 0.000 1.030 136 S CA 0.525 58.814 58.200 0.149 0.000 0.999 136 S CB -0.292 62.996 63.200 0.146 0.000 0.844 136 S HN 0.299 nan 8.310 nan 0.000 0.459 137 Y N 2.791 123.136 120.300 0.074 0.000 2.346 137 Y HA 0.213 4.763 4.550 -0.000 0.000 0.330 137 Y C -1.268 174.666 175.900 0.057 0.000 1.178 137 Y CA -2.450 55.689 58.100 0.065 0.000 1.331 137 Y CB 0.547 39.057 38.460 0.083 0.000 1.253 137 Y HN 0.108 nan 8.280 nan 0.000 0.529 138 P HA 0.006 nan 4.420 nan 0.000 0.223 138 P C 0.910 178.233 177.300 0.038 0.000 1.128 138 P CA 0.776 63.883 63.100 0.013 0.000 0.664 138 P CB 0.360 32.026 31.700 -0.057 0.000 0.973 139 S N -0.498 115.203 115.700 0.002 0.000 2.370 139 S HA -0.087 4.383 4.470 -0.000 0.000 0.226 139 S C 0.971 175.586 174.600 0.025 0.000 1.033 139 S CA 1.103 59.307 58.200 0.008 0.000 1.011 139 S CB -1.062 62.134 63.200 -0.007 0.000 0.852 139 S HN 0.363 nan 8.310 nan 0.000 0.457 140 N N 1.034 119.798 118.700 0.108 0.000 2.437 140 N HA 0.566 5.306 4.740 -0.000 0.000 0.259 140 N C -1.131 174.482 175.510 0.171 0.000 0.983 140 N CA -0.284 52.842 53.050 0.127 0.000 0.937 140 N CB 1.339 39.923 38.487 0.163 0.000 1.122 140 N HN 0.064 nan 8.380 nan 0.000 0.499 141 L N 0.667 121.888 121.223 -0.003 0.000 2.720 141 L HA 0.404 4.744 4.340 -0.000 0.000 0.261 141 L C -0.773 176.004 176.870 -0.154 0.000 1.046 141 L CA -0.470 54.317 54.840 -0.088 0.000 0.886 141 L CB 2.047 44.052 42.059 -0.090 0.000 1.493 141 L HN 0.313 nan 8.230 nan 0.000 0.407 142 S N 0.782 116.372 115.700 -0.185 0.000 2.558 142 S HA 0.271 4.741 4.470 -0.000 0.000 0.288 142 S C 1.223 175.723 174.600 -0.167 0.000 1.318 142 S CA 0.262 58.371 58.200 -0.152 0.000 1.056 142 S CB 0.998 64.113 63.200 -0.141 0.000 0.853 142 S HN 0.969 nan 8.310 nan 0.000 0.505 143 G N 2.709 111.423 108.800 -0.144 0.000 2.469 143 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.219 143 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.219 143 G C 1.451 176.344 174.900 -0.011 0.000 1.150 143 G CA 0.838 45.832 45.100 -0.176 0.000 0.763 143 G HN 0.803 nan 8.290 nan 0.000 0.561 144 G N 0.176 109.002 108.800 0.042 0.000 2.421 144 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.216 144 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.216 144 G C 1.768 176.719 174.900 0.085 0.000 1.171 144 G CA 1.010 46.170 45.100 0.100 0.000 0.775 144 G HN 0.521 nan 8.290 nan 0.000 0.543 145 Q N 0.012 119.813 119.800 0.001 0.000 2.364 145 Q HA -0.004 4.336 4.340 -0.000 0.000 0.207 145 Q C 2.461 178.465 176.000 0.006 0.000 0.970 145 Q CA 0.675 56.475 55.803 -0.005 0.000 0.888 145 Q CB -0.039 28.661 28.738 -0.063 0.000 0.951 145 Q HN 0.470 nan 8.270 nan 0.000 0.469 146 K N 0.477 120.847 120.400 -0.050 0.000 2.103 146 K HA -0.242 4.078 4.320 -0.000 0.000 0.207 146 K C 2.088 178.772 176.600 0.141 0.000 1.048 146 K CA 1.353 57.567 56.287 -0.122 0.000 0.930 146 K CB -0.027 32.055 32.500 -0.697 0.000 0.716 146 K HN 0.042 nan 8.250 nan 0.000 0.444 147 Q N 1.472 121.474 119.800 0.336 0.000 2.084 147 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 147 Q C 1.770 177.867 176.000 0.162 0.000 0.978 147 Q CA 1.595 57.589 55.803 0.318 0.000 0.844 147 Q CB -0.008 28.877 28.738 0.246 0.000 0.898 147 Q HN 0.181 nan 8.270 nan 0.000 0.426 148 R N -0.845 119.722 120.500 0.111 0.000 2.105 148 R HA -0.095 4.245 4.340 -0.000 0.000 0.239 148 R C 2.218 178.556 176.300 0.064 0.000 1.135 148 R CA 1.386 57.529 56.100 0.071 0.000 0.967 148 R CB -0.408 29.922 30.300 0.051 0.000 0.861 148 R HN 0.176 nan 8.270 nan 0.000 0.442 149 V N 0.960 120.916 119.914 0.069 0.000 2.332 149 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 149 V C 2.451 178.581 176.094 0.059 0.000 1.055 149 V CA 2.002 64.334 62.300 0.054 0.000 1.038 149 V CB -0.761 31.096 31.823 0.055 0.000 0.651 149 V HN 0.402 nan 8.190 nan 0.000 0.450 150 A N 0.894 123.770 122.820 0.094 0.000 1.930 150 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 150 A C 2.192 179.821 177.584 0.076 0.000 1.175 150 A CA 1.856 53.954 52.037 0.101 0.000 0.627 150 A CB -0.592 18.500 19.000 0.153 0.000 0.815 150 A HN 0.703 nan 8.150 nan 0.000 0.443 151 I N -2.357 118.253 120.570 0.067 0.000 2.226 151 I HA -0.137 4.033 4.170 -0.000 0.000 0.245 151 I C 2.400 178.533 176.117 0.026 0.000 1.100 151 I CA 1.595 62.922 61.300 0.044 0.000 1.374 151 I CB -0.631 37.392 38.000 0.038 0.000 1.057 151 I HN 0.177 nan 8.210 nan 0.000 0.413 152 A N 1.582 124.414 122.820 0.020 0.000 1.902 152 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 152 A C 2.614 180.192 177.584 -0.010 0.000 1.181 152 A CA 1.948 53.984 52.037 -0.002 0.000 0.623 152 A CB -0.823 18.169 19.000 -0.014 0.000 0.818 152 A HN 0.573 nan 8.150 nan 0.000 0.443 153 R N -0.372 120.129 120.500 0.002 0.000 2.081 153 R HA -0.117 4.223 4.340 -0.000 0.000 0.235 153 R C 2.240 178.548 176.300 0.015 0.000 1.131 153 R CA 1.490 57.592 56.100 0.003 0.000 0.960 153 R CB -0.392 29.923 30.300 0.025 0.000 0.856 153 R HN 0.442 nan 8.270 nan 0.000 0.436 154 A N 0.809 123.645 122.820 0.027 0.000 1.898 154 A HA -0.072 4.248 4.320 -0.000 0.000 0.216 154 A C 2.078 179.668 177.584 0.010 0.000 1.181 154 A CA 1.019 53.072 52.037 0.026 0.000 0.620 154 A CB -0.350 18.666 19.000 0.028 0.000 0.819 154 A HN 0.354 nan 8.150 nan 0.000 0.442 155 L N -0.748 120.477 121.223 0.005 0.000 2.552 155 L HA -0.009 4.331 4.340 -0.000 0.000 0.227 155 L C 2.810 179.676 176.870 -0.007 0.000 1.146 155 L CA 0.414 55.253 54.840 -0.001 0.000 0.858 155 L CB -0.402 41.656 42.059 -0.001 0.000 0.969 155 L HN 0.433 nan 8.230 nan 0.000 0.451 156 A N -0.176 122.637 122.820 -0.012 0.000 1.940 156 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 156 A C 2.441 180.017 177.584 -0.013 0.000 1.176 156 A CA 2.051 54.075 52.037 -0.022 0.000 0.631 156 A CB -0.458 18.523 19.000 -0.031 0.000 0.814 156 A HN 0.363 nan 8.150 nan 0.000 0.446 157 S N -0.240 115.457 115.700 -0.005 0.000 2.515 157 S HA -0.045 4.425 4.470 -0.000 0.000 0.231 157 S C 0.835 175.434 174.600 -0.002 0.000 0.987 157 S CA 0.622 58.822 58.200 -0.001 0.000 0.936 157 S CB -0.398 62.804 63.200 0.003 0.000 0.766 157 S HN 0.693 nan 8.310 nan 0.000 0.528 158 N N 1.473 120.171 118.700 -0.003 0.000 2.696 158 N HA -0.109 4.631 4.740 -0.000 0.000 0.256 158 N C -2.858 172.651 175.510 -0.002 0.000 1.031 158 N CA 0.445 53.493 53.050 -0.003 0.000 0.730 158 N CB -0.465 38.020 38.487 -0.003 0.000 0.894 158 N HN 0.259 nan 8.380 nan 0.000 0.544 159 P HA 0.195 nan 4.420 nan 0.000 0.287 159 P C 0.495 177.792 177.300 -0.006 0.000 1.270 159 P CA -0.497 62.601 63.100 -0.004 0.000 0.844 159 P CB 1.073 32.771 31.700 -0.003 0.000 1.068 160 K N 0.317 120.713 120.400 -0.008 0.000 2.103 160 K HA 0.012 4.332 4.320 -0.000 0.000 0.207 160 K C 0.503 177.095 176.600 -0.013 0.000 1.048 160 K CA 1.189 57.470 56.287 -0.010 0.000 0.930 160 K CB -0.157 32.335 32.500 -0.013 0.000 0.716 160 K HN 0.303 nan 8.250 nan 0.000 0.444 161 V N 1.961 121.866 119.914 -0.015 0.000 2.459 161 V HA 0.320 4.440 4.120 -0.000 0.000 0.295 161 V C -0.630 175.454 176.094 -0.016 0.000 1.029 161 V CA -0.808 61.481 62.300 -0.018 0.000 0.874 161 V CB 1.670 33.478 31.823 -0.025 0.000 0.985 161 V HN 0.122 nan 8.190 nan 0.000 0.438 162 L N 5.816 127.029 121.223 -0.016 0.000 2.341 162 L HA 0.695 5.035 4.340 -0.000 0.000 0.278 162 L C -1.160 175.693 176.870 -0.028 0.000 1.005 162 L CA -0.420 54.409 54.840 -0.019 0.000 0.818 162 L CB 1.561 43.613 42.059 -0.012 0.000 1.259 162 L HN 0.543 nan 8.230 nan 0.000 0.418 163 L N 3.966 125.160 121.223 -0.049 0.000 2.334 163 L HA 0.619 4.959 4.340 -0.000 0.000 0.272 163 L C -0.894 175.917 176.870 -0.098 0.000 1.020 163 L CA -0.652 54.146 54.840 -0.070 0.000 0.812 163 L CB 2.021 44.026 42.059 -0.091 0.000 1.264 163 L HN 0.657 nan 8.230 nan 0.000 0.439 164 C N 0.317 119.563 119.300 -0.089 0.000 2.707 164 C HA 0.511 4.971 4.460 -0.000 0.000 0.313 164 C C -0.452 174.467 174.990 -0.117 0.000 1.209 164 C CA -0.586 58.372 59.018 -0.100 0.000 1.635 164 C CB 1.767 29.478 27.740 -0.049 0.000 2.206 164 C HN 0.721 nan 8.230 nan 0.000 0.485 165 D N 1.175 121.495 120.400 -0.134 0.000 2.517 165 D HA 0.167 4.807 4.640 -0.000 0.000 0.263 165 D C 0.036 176.310 176.300 -0.043 0.000 1.233 165 D CA -0.083 53.855 54.000 -0.105 0.000 0.849 165 D CB 0.031 40.704 40.800 -0.211 0.000 1.261 165 D HN 0.745 nan 8.370 nan 0.000 0.516 166 E N 0.896 121.085 120.200 -0.018 0.000 2.440 166 E HA -0.299 4.051 4.350 -0.000 0.000 0.246 166 E C 0.971 177.554 176.600 -0.029 0.000 1.165 166 E CA 0.519 56.918 56.400 -0.001 0.000 0.726 166 E CB -0.959 28.753 29.700 0.021 0.000 1.271 166 E HN 0.532 nan 8.360 nan 0.000 0.397 167 A N 0.290 123.085 122.820 -0.041 0.000 1.902 167 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 167 A C 2.376 179.911 177.584 -0.081 0.000 1.181 167 A CA 2.122 54.118 52.037 -0.067 0.000 0.623 167 A CB -0.720 18.253 19.000 -0.044 0.000 0.818 167 A HN 0.542 nan 8.150 nan 0.000 0.443 168 T N -1.495 113.035 114.554 -0.040 0.000 3.007 168 T HA -0.119 4.231 4.350 -0.000 0.000 0.270 168 T C 1.954 176.637 174.700 -0.030 0.000 1.107 168 T CA 1.668 63.751 62.100 -0.028 0.000 1.118 168 T CB -0.716 68.150 68.868 -0.003 0.000 0.889 168 T HN 0.702 nan 8.240 nan 0.000 0.506 169 S N 2.359 118.044 115.700 -0.027 0.000 2.382 169 S HA 0.030 4.500 4.470 -0.000 0.000 0.228 169 S C 2.455 177.025 174.600 -0.050 0.000 1.027 169 S CA 0.832 59.031 58.200 -0.002 0.000 0.991 169 S CB -0.974 62.247 63.200 0.035 0.000 0.823 169 S HN 0.723 nan 8.310 nan 0.000 0.469 170 A N 2.036 124.774 122.820 -0.136 0.000 1.902 170 A HA 0.264 4.584 4.320 -0.000 0.000 0.217 170 A C 1.270 178.781 177.584 -0.122 0.000 1.181 170 A CA 0.696 52.602 52.037 -0.217 0.000 0.623 170 A CB -0.809 17.912 19.000 -0.465 0.000 0.818 170 A HN 0.579 nan 8.150 nan 0.000 0.443 171 L N 1.140 122.315 121.223 -0.081 0.000 2.452 171 L HA 0.195 4.535 4.340 -0.000 0.000 0.267 171 L C 0.025 176.907 176.870 0.019 0.000 1.188 171 L CA -0.640 54.210 54.840 0.017 0.000 0.821 171 L CB 0.340 42.422 42.059 0.038 0.000 1.102 171 L HN 0.507 nan 8.230 nan 0.000 0.470 172 D N 1.999 122.421 120.400 0.037 0.000 2.362 172 D HA 0.061 4.701 4.640 -0.000 0.000 0.242 172 D C -1.730 174.582 176.300 0.021 0.000 1.132 172 D CA -1.527 52.488 54.000 0.024 0.000 0.907 172 D CB 0.192 41.007 40.800 0.025 0.000 1.195 172 D HN 0.232 nan 8.370 nan 0.000 0.429 173 P HA -0.358 nan 4.420 nan 0.000 0.220 173 P C 1.175 178.486 177.300 0.018 0.000 1.155 173 P CA 2.360 65.468 63.100 0.013 0.000 0.880 173 P CB -0.062 31.642 31.700 0.007 0.000 0.790 174 A N -0.331 122.500 122.820 0.017 0.000 1.877 174 A HA -0.165 4.154 4.320 -0.000 0.000 0.216 174 A C 2.436 180.034 177.584 0.023 0.000 1.186 174 A CA 2.703 54.752 52.037 0.019 0.000 0.620 174 A CB -1.887 17.122 19.000 0.015 0.000 0.822 174 A HN 0.226 nan 8.150 nan 0.000 0.443 175 T N -0.228 114.343 114.554 0.028 0.000 2.788 175 T HA -0.110 4.240 4.350 -0.000 0.000 0.268 175 T C 1.991 176.712 174.700 0.036 0.000 1.044 175 T CA 1.875 63.998 62.100 0.037 0.000 1.139 175 T CB -0.550 68.352 68.868 0.057 0.000 0.867 175 T HN 0.568 nan 8.240 nan 0.000 0.454 176 T N 1.941 116.513 114.554 0.029 0.000 2.720 176 T HA -0.083 4.267 4.350 -0.000 0.000 0.268 176 T C 2.147 176.863 174.700 0.025 0.000 1.037 176 T CA 1.014 63.127 62.100 0.023 0.000 1.144 176 T CB -0.170 68.707 68.868 0.016 0.000 0.864 176 T HN 0.382 nan 8.240 nan 0.000 0.444 177 R N 0.917 121.433 120.500 0.027 0.000 2.091 177 R HA -0.045 4.295 4.340 -0.000 0.000 0.238 177 R C 2.929 179.247 176.300 0.030 0.000 1.136 177 R CA 1.586 57.705 56.100 0.030 0.000 0.959 177 R CB -0.406 29.913 30.300 0.030 0.000 0.856 177 R HN 0.267 nan 8.270 nan 0.000 0.437 178 S N 0.748 116.465 115.700 0.028 0.000 2.368 178 S HA -0.073 4.397 4.470 -0.000 0.000 0.225 178 S C 1.942 176.559 174.600 0.029 0.000 1.030 178 S CA 0.872 59.088 58.200 0.028 0.000 0.999 178 S CB -0.099 63.118 63.200 0.027 0.000 0.844 178 S HN 0.166 nan 8.310 nan 0.000 0.459 179 I N 1.792 122.380 120.570 0.031 0.000 2.226 179 I HA -0.107 4.063 4.170 -0.000 0.000 0.245 179 I C 2.121 178.252 176.117 0.024 0.000 1.100 179 I CA 1.163 62.482 61.300 0.031 0.000 1.374 179 I CB -1.367 36.652 38.000 0.032 0.000 1.057 179 I HN 0.287 nan 8.210 nan 0.000 0.413 180 L N 0.235 121.472 121.223 0.023 0.000 2.083 180 L HA -0.209 4.131 4.340 -0.000 0.000 0.209 180 L C 2.449 179.331 176.870 0.020 0.000 1.083 180 L CA 1.395 56.247 54.840 0.020 0.000 0.752 180 L CB -0.584 41.489 42.059 0.024 0.000 0.899 180 L HN 0.282 nan 8.230 nan 0.000 0.433 181 E N -0.066 120.147 120.200 0.022 0.000 2.106 181 E HA -0.232 4.118 4.350 -0.000 0.000 0.192 181 E C 2.105 178.714 176.600 0.015 0.000 0.984 181 E CA 0.795 57.206 56.400 0.018 0.000 0.806 181 E CB -0.097 29.614 29.700 0.018 0.000 0.750 181 E HN 0.247 nan 8.360 nan 0.000 0.458 182 L N 1.100 122.334 121.223 0.018 0.000 2.046 182 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 182 L C 1.983 178.862 176.870 0.014 0.000 1.077 182 L CA 1.506 56.357 54.840 0.017 0.000 0.747 182 L CB -0.300 41.772 42.059 0.022 0.000 0.896 182 L HN 0.116 nan 8.230 nan 0.000 0.432 183 L N -0.784 120.448 121.223 0.014 0.000 2.042 183 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 183 L C 2.584 179.459 176.870 0.009 0.000 1.076 183 L CA 1.583 56.430 54.840 0.011 0.000 0.749 183 L CB -0.585 41.481 42.059 0.011 0.000 0.893 183 L HN 0.256 nan 8.230 nan 0.000 0.432 184 K N -0.354 120.051 120.400 0.009 0.000 2.097 184 K HA -0.198 4.122 4.320 -0.000 0.000 0.205 184 K C 1.735 178.337 176.600 0.003 0.000 1.050 184 K CA 1.619 57.909 56.287 0.005 0.000 0.938 184 K CB -0.168 32.335 32.500 0.005 0.000 0.718 184 K HN 0.192 nan 8.250 nan 0.000 0.442 185 D N 1.200 121.603 120.400 0.005 0.000 2.117 185 D HA -0.130 4.510 4.640 -0.000 0.000 0.198 185 D C 1.818 178.120 176.300 0.004 0.000 0.982 185 D CA 1.061 55.063 54.000 0.004 0.000 0.828 185 D CB 0.052 40.856 40.800 0.006 0.000 0.967 185 D HN 0.299 nan 8.370 nan 0.000 0.464 186 I N -1.657 118.917 120.570 0.006 0.000 2.546 186 I HA -0.055 4.115 4.170 -0.000 0.000 0.255 186 I C 2.022 178.141 176.117 0.002 0.000 1.163 186 I CA 0.921 62.223 61.300 0.005 0.000 1.457 186 I CB -0.521 37.482 38.000 0.006 0.000 1.092 186 I HN -0.089 nan 8.210 nan 0.000 0.434 187 N N 1.907 120.608 118.700 0.002 0.000 2.084 187 N HA -0.198 4.542 4.740 -0.000 0.000 0.190 187 N C 2.075 177.584 175.510 -0.001 0.000 1.030 187 N CA 1.806 54.856 53.050 0.001 0.000 0.849 187 N CB -0.142 38.346 38.487 0.002 0.000 1.012 187 N HN 0.298 nan 8.380 nan 0.000 0.423 188 R N -0.138 120.361 120.500 -0.002 0.000 2.073 188 R HA -0.005 4.335 4.340 -0.000 0.000 0.234 188 R C 2.412 178.710 176.300 -0.004 0.000 1.134 188 R CA 1.498 57.595 56.100 -0.004 0.000 0.952 188 R CB -0.225 30.072 30.300 -0.005 0.000 0.850 188 R HN 0.291 nan 8.270 nan 0.000 0.433 189 R N 0.225 120.724 120.500 -0.002 0.000 2.066 189 R HA -0.032 4.308 4.340 -0.000 0.000 0.232 189 R C 2.060 178.359 176.300 -0.001 0.000 1.131 189 R CA 1.070 57.169 56.100 -0.001 0.000 0.955 189 R CB -0.133 30.168 30.300 0.001 0.000 0.851 189 R HN 0.213 nan 8.270 nan 0.000 0.432 190 L N -0.569 120.653 121.223 -0.001 0.000 2.607 190 L HA 0.208 4.548 4.340 -0.000 0.000 0.228 190 L C 0.600 177.468 176.870 -0.003 0.000 1.123 190 L CA 0.177 55.016 54.840 -0.002 0.000 0.890 190 L CB 0.568 42.626 42.059 -0.001 0.000 1.103 190 L HN 0.519 nan 8.230 nan 0.000 0.468 191 G N 1.473 110.272 108.800 -0.003 0.000 2.198 191 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.260 191 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.260 191 G C -0.041 174.856 174.900 -0.005 0.000 1.025 191 G CA 0.213 45.311 45.100 -0.004 0.000 0.769 191 G HN 0.207 nan 8.290 nan 0.000 0.507 192 L N 2.265 123.486 121.223 -0.004 0.000 2.410 192 L HA 0.615 4.955 4.340 -0.000 0.000 0.273 192 L C 1.104 177.971 176.870 -0.004 0.000 1.144 192 L CA 0.553 55.391 54.840 -0.004 0.000 0.863 192 L CB 0.637 42.694 42.059 -0.002 0.000 1.140 192 L HN 0.499 nan 8.230 nan 0.000 0.463 193 T N 4.736 119.286 114.554 -0.008 0.000 2.837 193 T HA 0.690 5.040 4.350 -0.000 0.000 0.285 193 T C -0.147 174.550 174.700 -0.005 0.000 0.984 193 T CA -0.664 61.431 62.100 -0.008 0.000 1.049 193 T CB 0.717 69.573 68.868 -0.019 0.000 0.947 193 T HN 0.626 nan 8.240 nan 0.000 0.472 194 I N 0.926 121.501 120.570 0.009 0.000 2.647 194 I HA 0.718 4.888 4.170 -0.000 0.000 0.295 194 I C -1.524 174.618 176.117 0.042 0.000 1.078 194 I CA -1.682 59.626 61.300 0.014 0.000 1.048 194 I CB 2.071 40.077 38.000 0.011 0.000 1.239 194 I HN 0.565 nan 8.210 nan 0.000 0.421 195 L N 6.525 127.766 121.223 0.030 0.000 2.298 195 L HA 0.626 4.966 4.340 -0.000 0.000 0.284 195 L C -1.371 175.526 176.870 0.045 0.000 1.013 195 L CA -0.511 54.369 54.840 0.067 0.000 0.824 195 L CB 1.449 43.518 42.059 0.017 0.000 1.221 195 L HN 0.712 nan 8.230 nan 0.000 0.418 196 L N 6.381 127.646 121.223 0.070 0.000 2.313 196 L HA 0.699 5.039 4.340 -0.000 0.000 0.283 196 L C -1.221 175.673 176.870 0.041 0.000 1.013 196 L CA -0.059 54.801 54.840 0.033 0.000 0.816 196 L CB 1.403 43.472 42.059 0.017 0.000 1.236 196 L HN 0.550 nan 8.230 nan 0.000 0.419 197 I N 4.537 125.120 120.570 0.021 0.000 2.389 197 I HA 0.635 4.805 4.170 -0.000 0.000 0.288 197 I C 0.022 176.155 176.117 0.026 0.000 0.999 197 I CA 0.001 61.318 61.300 0.029 0.000 1.129 197 I CB 1.859 39.873 38.000 0.023 0.000 1.288 197 I HN 0.642 nan 8.210 nan 0.000 0.444 198 T N 3.151 117.726 114.554 0.035 0.000 2.916 198 T HA 0.245 4.595 4.350 -0.000 0.000 0.305 198 T C 0.764 175.514 174.700 0.083 0.000 1.119 198 T CA -0.367 61.764 62.100 0.051 0.000 1.008 198 T CB 0.913 69.797 68.868 0.028 0.000 1.129 198 T HN 0.751 nan 8.240 nan 0.000 0.480 199 H N 1.941 121.011 119.070 -0.000 0.000 2.353 199 H HA 0.106 4.662 4.556 -0.000 0.000 0.300 199 H C 0.187 175.517 175.328 0.002 0.000 1.090 199 H CA 1.224 57.273 56.048 0.002 0.000 1.327 199 H CB 0.507 30.269 29.762 -0.000 0.000 1.383 199 H HN 0.554 nan 8.280 nan 0.000 0.508 200 E N -0.198 119.912 120.200 -0.150 0.000 2.256 200 E HA 0.123 4.473 4.350 -0.000 0.000 0.267 200 E C 0.776 177.327 176.600 -0.081 0.000 0.892 200 E CA -0.879 55.401 56.400 -0.199 0.000 0.775 200 E CB 2.028 31.618 29.700 -0.184 0.000 1.207 200 E HN 0.146 nan 8.360 nan 0.000 0.420 201 M N 1.141 120.701 119.600 -0.068 0.000 2.149 201 M HA -0.152 4.328 4.480 -0.000 0.000 0.261 201 M C 1.010 177.318 176.300 0.014 0.000 1.064 201 M CA 1.580 56.868 55.300 -0.019 0.000 1.102 201 M CB -0.611 31.988 32.600 -0.002 0.000 1.369 201 M HN 0.586 nan 8.290 nan 0.000 0.408 202 D N 0.052 120.465 120.400 0.023 0.000 2.144 202 D HA -0.114 4.526 4.640 -0.000 0.000 0.199 202 D C 2.131 178.452 176.300 0.034 0.000 0.984 202 D CA 1.125 55.159 54.000 0.056 0.000 0.834 202 D CB 0.101 40.928 40.800 0.044 0.000 0.955 202 D HN 0.186 nan 8.370 nan 0.000 0.465 203 V N 1.031 120.951 119.914 0.010 0.000 2.343 203 V HA -0.214 3.906 4.120 -0.000 0.000 0.247 203 V C 2.674 178.771 176.094 0.006 0.000 1.051 203 V CA 1.006 63.311 62.300 0.010 0.000 1.036 203 V CB -0.366 31.459 31.823 0.004 0.000 0.654 203 V HN 0.051 nan 8.190 nan 0.000 0.451 204 V N -0.295 119.616 119.914 -0.004 0.000 2.261 204 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 204 V C 2.418 178.507 176.094 -0.008 0.000 1.047 204 V CA 2.082 64.371 62.300 -0.019 0.000 1.015 204 V CB -0.701 31.100 31.823 -0.036 0.000 0.642 204 V HN 0.523 nan 8.190 nan 0.000 0.446 205 K N -0.200 120.206 120.400 0.009 0.000 2.097 205 K HA -0.168 4.152 4.320 -0.000 0.000 0.206 205 K C 2.377 178.999 176.600 0.038 0.000 1.049 205 K CA 1.439 57.733 56.287 0.011 0.000 0.933 205 K CB -0.257 32.233 32.500 -0.016 0.000 0.717 205 K HN 0.396 nan 8.250 nan 0.000 0.442 206 R N 0.627 121.158 120.500 0.052 0.000 2.081 206 R HA -0.078 4.262 4.340 -0.000 0.000 0.235 206 R C 2.140 178.463 176.300 0.040 0.000 1.131 206 R CA 1.627 57.762 56.100 0.057 0.000 0.960 206 R CB -0.151 30.186 30.300 0.062 0.000 0.856 206 R HN 0.384 nan 8.270 nan 0.000 0.436 207 I N -4.428 116.155 120.570 0.022 0.000 4.310 207 I HA 0.288 4.458 4.170 -0.000 0.000 0.328 207 I C -0.307 175.808 176.117 -0.003 0.000 1.406 207 I CA -0.640 60.668 61.300 0.013 0.000 1.174 207 I CB 0.689 38.696 38.000 0.011 0.000 1.279 207 I HN -0.149 nan 8.210 nan 0.000 0.471 208 C N 2.957 122.246 119.300 -0.018 0.000 2.499 208 C HA 0.237 4.697 4.460 -0.000 0.000 0.386 208 C C 1.364 176.319 174.990 -0.058 0.000 1.293 208 C CA 0.054 59.039 59.018 -0.055 0.000 1.884 208 C CB 0.438 28.123 27.740 -0.092 0.000 2.509 208 C HN 0.492 nan 8.230 nan 0.000 0.566 209 D N 0.880 121.241 120.400 -0.065 0.000 2.107 209 D HA 0.024 4.664 4.640 -0.000 0.000 0.204 209 D C 0.452 176.696 176.300 -0.092 0.000 0.978 209 D CA 1.112 55.083 54.000 -0.048 0.000 0.852 209 D CB 0.030 40.820 40.800 -0.017 0.000 1.008 209 D HN 0.539 nan 8.370 nan 0.000 0.458 210 C N 0.395 119.587 119.300 -0.179 0.000 2.493 210 C HA 0.752 5.212 4.460 -0.000 0.000 0.326 210 C C -0.115 174.512 174.990 -0.606 0.000 1.200 210 C CA -0.930 57.914 59.018 -0.290 0.000 1.739 210 C CB 2.106 29.739 27.740 -0.178 0.000 2.300 210 C HN 0.066 nan 8.230 nan 0.000 0.500 211 V N 2.243 121.869 119.914 -0.480 0.000 2.789 211 V HA 0.886 5.006 4.120 -0.000 0.000 0.311 211 V C -0.379 175.539 176.094 -0.294 0.000 1.073 211 V CA -0.068 61.970 62.300 -0.435 0.000 0.921 211 V CB 1.911 33.604 31.823 -0.217 0.000 1.009 211 V HN 1.170 nan 8.190 nan 0.000 0.426 212 A N 5.346 128.051 122.820 -0.192 0.000 2.337 212 A HA 0.854 5.174 4.320 -0.000 0.000 0.329 212 A C -1.053 176.539 177.584 0.013 0.000 1.146 212 A CA -0.551 51.494 52.037 0.013 0.000 0.800 212 A CB 1.798 20.920 19.000 0.203 0.000 1.220 212 A HN 0.976 nan 8.150 nan 0.000 0.472 213 V N 3.323 123.251 119.914 0.024 0.000 2.370 213 V HA 0.404 4.524 4.120 -0.000 0.000 0.283 213 V C -0.774 175.345 176.094 0.041 0.000 1.023 213 V CA -0.077 62.238 62.300 0.025 0.000 0.857 213 V CB 0.862 32.697 31.823 0.021 0.000 0.985 213 V HN 0.687 nan 8.190 nan 0.000 0.443 214 I N 4.146 124.743 120.570 0.044 0.000 2.406 214 I HA 0.549 4.719 4.170 -0.000 0.000 0.290 214 I C 0.037 176.182 176.117 0.046 0.000 0.999 214 I CA 0.089 61.418 61.300 0.049 0.000 1.124 214 I CB 2.136 40.169 38.000 0.054 0.000 1.289 214 I HN 0.564 nan 8.210 nan 0.000 0.441 215 S N 5.388 121.114 115.700 0.045 0.000 2.707 215 S HA 0.453 4.923 4.470 -0.000 0.000 0.303 215 S C -0.075 174.551 174.600 0.043 0.000 1.132 215 S CA -0.531 57.695 58.200 0.043 0.000 1.046 215 S CB 0.056 63.281 63.200 0.041 0.000 1.004 215 S HN 0.784 nan 8.310 nan 0.000 0.483 216 N N 3.481 122.206 118.700 0.043 0.000 2.721 216 N HA -0.228 4.512 4.740 -0.000 0.000 0.249 216 N C 0.800 176.338 175.510 0.047 0.000 1.072 216 N CA 0.631 53.707 53.050 0.043 0.000 0.710 216 N CB -1.209 37.300 38.487 0.038 0.000 0.993 216 N HN 1.329 nan 8.380 nan 0.000 0.547 217 G N -1.072 107.758 108.800 0.051 0.000 2.195 217 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.246 217 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.246 217 G C -0.120 174.807 174.900 0.045 0.000 0.984 217 G CA 0.662 45.794 45.100 0.054 0.000 0.633 217 G HN 0.535 nan 8.290 nan 0.000 0.525 218 E N -0.736 119.489 120.200 0.042 0.000 2.232 218 E HA 0.674 5.024 4.350 -0.000 0.000 0.264 218 E C -0.812 175.811 176.600 0.040 0.000 0.973 218 E CA -1.085 55.337 56.400 0.037 0.000 0.849 218 E CB 2.129 31.850 29.700 0.035 0.000 1.198 218 E HN 0.154 nan 8.360 nan 0.000 0.407 219 L N 2.739 123.984 121.223 0.036 0.000 2.265 219 L HA 0.304 4.644 4.340 -0.000 0.000 0.289 219 L C 0.068 176.958 176.870 0.034 0.000 1.033 219 L CA 0.413 55.277 54.840 0.041 0.000 0.814 219 L CB 0.552 42.637 42.059 0.044 0.000 1.203 219 L HN 0.697 nan 8.230 nan 0.000 0.423 220 I N 2.318 122.909 120.570 0.036 0.000 2.296 220 I HA 0.074 4.244 4.170 -0.000 0.000 0.242 220 I C 0.285 176.406 176.117 0.008 0.000 1.087 220 I CA 0.681 61.999 61.300 0.031 0.000 1.393 220 I CB 0.194 38.222 38.000 0.046 0.000 1.093 220 I HN 0.613 nan 8.210 nan 0.000 0.421 221 E N 0.642 120.849 120.200 0.011 0.000 2.314 221 E HA 0.422 4.772 4.350 -0.000 0.000 0.272 221 E C -0.966 175.639 176.600 0.007 0.000 0.884 221 E CA -0.526 55.868 56.400 -0.009 0.000 0.753 221 E CB 2.575 32.271 29.700 -0.007 0.000 1.213 221 E HN 0.046 nan 8.360 nan 0.000 0.432 222 Q N 2.765 122.568 119.800 0.006 0.000 2.285 222 Q HA 0.352 4.692 4.340 -0.000 0.000 0.269 222 Q C -1.807 174.198 176.000 0.009 0.000 1.030 222 Q CA -0.401 55.426 55.803 0.039 0.000 0.788 222 Q CB 1.531 30.335 28.738 0.110 0.000 1.266 222 Q HN 0.492 nan 8.270 nan 0.000 0.438 223 D N 1.029 121.416 120.400 -0.022 0.000 2.764 223 D HA 0.187 4.827 4.640 -0.000 0.000 0.293 223 D C -1.077 175.183 176.300 -0.066 0.000 1.287 223 D CA -0.358 53.618 54.000 -0.040 0.000 0.768 223 D CB 2.184 42.944 40.800 -0.067 0.000 1.288 223 D HN 0.467 nan 8.370 nan 0.000 0.426 224 T N 0.282 114.801 114.554 -0.058 0.000 2.900 224 T HA 0.145 4.494 4.350 -0.000 0.000 0.307 224 T C 1.802 176.454 174.700 -0.080 0.000 1.065 224 T CA -0.340 61.724 62.100 -0.060 0.000 1.105 224 T CB 1.088 69.930 68.868 -0.043 0.000 0.979 224 T HN 0.129 nan 8.240 nan 0.000 0.544 225 V N 2.767 122.645 119.914 -0.060 0.000 2.407 225 V HA -0.164 3.956 4.120 -0.000 0.000 0.248 225 V C 2.597 178.690 176.094 -0.002 0.000 1.055 225 V CA 1.943 64.219 62.300 -0.040 0.000 1.049 225 V CB -0.716 31.098 31.823 -0.016 0.000 0.662 225 V HN 0.927 nan 8.190 nan 0.000 0.455 226 S N -0.494 115.235 115.700 0.048 0.000 2.370 226 S HA -0.233 4.237 4.470 -0.000 0.000 0.226 226 S C 1.913 176.433 174.600 -0.133 0.000 1.033 226 S CA 1.634 59.953 58.200 0.199 0.000 1.011 226 S CB -0.283 62.977 63.200 0.100 0.000 0.852 226 S HN 0.706 nan 8.310 nan 0.000 0.457 227 E N 0.843 120.865 120.200 -0.296 0.000 2.072 227 E HA -0.058 4.292 4.350 -0.000 0.000 0.191 227 E C 0.315 176.441 176.600 -0.790 0.000 0.985 227 E CA 0.547 56.598 56.400 -0.581 0.000 0.801 227 E CB -0.196 29.321 29.700 -0.305 0.000 0.750 227 E HN 0.188 nan 8.360 nan 0.000 0.452 228 V N 2.674 122.374 119.914 -0.357 0.000 2.624 228 V HA -0.169 3.951 4.120 -0.000 0.000 0.240 228 V C 0.329 176.534 176.094 0.185 0.000 1.041 228 V CA 1.360 63.587 62.300 -0.120 0.000 1.237 228 V CB -1.325 30.471 31.823 -0.044 0.000 1.155 228 V HN 0.235 nan 8.190 nan 0.000 0.479 229 F N -0.074 119.860 119.950 -0.027 0.000 2.798 229 F HA 0.134 4.661 4.527 -0.000 0.000 0.328 229 F C 1.817 177.619 175.800 0.004 0.000 1.098 229 F CA -0.534 57.449 58.000 -0.028 0.000 1.172 229 F CB 0.603 39.594 39.000 -0.015 0.000 1.072 229 F HN 0.408 nan 8.300 nan 0.000 0.555 230 S N -0.376 115.421 115.700 0.161 0.000 2.870 230 S HA -0.126 4.344 4.470 -0.000 0.000 0.251 230 S C 0.139 174.861 174.600 0.204 0.000 1.430 230 S CA 0.044 58.328 58.200 0.141 0.000 1.033 230 S CB -0.134 63.095 63.200 0.048 0.000 0.858 230 S HN 0.181 nan 8.310 nan 0.000 0.505 231 H N 2.310 121.401 119.070 0.035 0.000 3.094 231 H HA 0.119 4.675 4.556 -0.000 0.000 0.320 231 H C -2.032 173.312 175.328 0.027 0.000 1.000 231 H CA -1.392 54.673 56.048 0.029 0.000 1.413 231 H CB -0.672 29.103 29.762 0.023 0.000 1.405 231 H HN 0.204 nan 8.280 nan 0.000 0.586 232 P HA -0.195 nan 4.420 nan 0.000 0.038 232 P C -0.246 177.078 177.300 0.040 0.000 0.614 232 P CA 1.101 64.221 63.100 0.033 0.000 1.005 232 P CB -0.609 31.083 31.700 -0.013 0.000 1.791 233 K N -1.861 118.568 120.400 0.048 0.000 2.826 233 K HA 0.230 4.550 4.320 -0.000 0.000 0.206 233 K C 0.897 177.510 176.600 0.022 0.000 1.116 233 K CA -0.516 55.792 56.287 0.035 0.000 1.045 233 K CB -0.231 32.294 32.500 0.042 0.000 0.758 233 K HN -0.158 nan 8.250 nan 0.000 0.465 234 T N 1.901 116.463 114.554 0.014 0.000 2.653 234 T HA -0.140 4.210 4.350 -0.000 0.000 0.268 234 T C -1.093 173.601 174.700 -0.010 0.000 1.035 234 T CA 1.601 63.695 62.100 -0.009 0.000 1.154 234 T CB -1.147 67.703 68.868 -0.030 0.000 0.862 234 T HN 0.223 nan 8.240 nan 0.000 0.441 235 P HA -0.224 nan 4.420 nan 0.000 0.230 235 P C 1.563 178.857 177.300 -0.010 0.000 1.124 235 P CA 1.447 64.546 63.100 -0.001 0.000 0.985 235 P CB -0.344 31.359 31.700 0.004 0.000 0.774 236 L N -2.197 119.020 121.223 -0.010 0.000 2.046 236 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 236 L C 2.519 179.381 176.870 -0.012 0.000 1.077 236 L CA 1.688 56.518 54.840 -0.016 0.000 0.747 236 L CB -1.148 40.902 42.059 -0.014 0.000 0.896 236 L HN -0.005 nan 8.230 nan 0.000 0.432 237 A N -0.797 122.012 122.820 -0.018 0.000 1.978 237 A HA -0.219 4.101 4.320 -0.000 0.000 0.220 237 A C 2.248 179.814 177.584 -0.031 0.000 1.170 237 A CA 1.307 53.320 52.037 -0.040 0.000 0.636 237 A CB -0.331 18.631 19.000 -0.064 0.000 0.810 237 A HN 0.399 nan 8.150 nan 0.000 0.448 238 Q N 0.003 119.788 119.800 -0.025 0.000 2.167 238 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 238 Q C 1.890 177.890 176.000 0.000 0.000 0.970 238 Q CA 1.496 57.293 55.803 -0.010 0.000 0.855 238 Q CB -0.327 28.410 28.738 -0.002 0.000 0.911 238 Q HN 0.733 nan 8.270 nan 0.000 0.438 239 K N -0.054 120.344 120.400 -0.003 0.000 2.097 239 K HA -0.104 4.216 4.320 -0.000 0.000 0.206 239 K C 0.918 177.501 176.600 -0.028 0.000 1.049 239 K CA 0.214 56.485 56.287 -0.027 0.000 0.933 239 K CB -0.252 32.223 32.500 -0.041 0.000 0.717 239 K HN 0.064 nan 8.250 nan 0.000 0.442 240 F N 2.038 121.938 119.950 -0.084 0.000 2.563 240 F HA -0.083 4.444 4.527 -0.000 0.000 0.363 240 F C 1.062 176.811 175.800 -0.084 0.000 1.123 240 F CA -0.447 57.503 58.000 -0.084 0.000 1.307 240 F CB 0.378 39.316 39.000 -0.104 0.000 1.115 240 F HN -0.052 nan 8.300 nan 0.000 0.592 241 I N 4.660 124.483 120.570 -1.246 0.000 3.431 241 I HA -0.338 3.832 4.170 -0.000 0.000 0.313 241 I C 1.423 177.387 176.117 -0.255 0.000 1.144 241 I CA 1.033 61.864 61.300 -0.781 0.000 1.388 241 I CB -1.554 35.850 38.000 -0.993 0.000 1.108 241 I HN 0.701 nan 8.210 nan 0.000 0.599 242 Q N -0.970 118.798 119.800 -0.053 0.000 2.424 242 Q HA 0.062 4.402 4.340 -0.000 0.000 0.204 242 Q C 2.073 178.080 176.000 0.012 0.000 0.933 242 Q CA 0.541 56.361 55.803 0.028 0.000 0.929 242 Q CB 0.084 28.844 28.738 0.037 0.000 1.037 242 Q HN 0.450 nan 8.270 nan 0.000 0.511 243 S N 0.259 115.932 115.700 -0.045 0.000 2.575 243 S HA -0.007 4.463 4.470 -0.000 0.000 0.215 243 S C 1.502 176.066 174.600 -0.060 0.000 0.966 243 S CA 0.973 59.149 58.200 -0.040 0.000 0.911 243 S CB 0.164 63.329 63.200 -0.059 0.000 0.780 243 S HN 0.579 nan 8.310 nan 0.000 0.514 244 T N -1.363 113.143 114.554 -0.081 0.000 3.138 244 T HA 0.231 4.581 4.350 -0.000 0.000 0.245 244 T C 1.438 176.094 174.700 -0.073 0.000 0.982 244 T CA -0.002 62.044 62.100 -0.089 0.000 1.134 244 T CB -0.458 68.333 68.868 -0.128 0.000 1.032 244 T HN 0.179 nan 8.240 nan 0.000 0.442 245 L N 1.020 122.208 121.223 -0.058 0.000 2.072 245 L HA 0.207 4.547 4.340 -0.000 0.000 0.205 245 L C 2.422 179.286 176.870 -0.010 0.000 1.079 245 L CA 1.694 56.506 54.840 -0.046 0.000 0.752 245 L CB -1.274 40.766 42.059 -0.032 0.000 0.906 245 L HN 0.466 nan 8.230 nan 0.000 0.436 246 H N -0.906 118.111 119.070 -0.090 0.000 2.272 246 H HA 0.110 4.666 4.556 -0.000 0.000 0.320 246 H C 2.104 177.391 175.328 -0.069 0.000 1.072 246 H CA 1.223 57.222 56.048 -0.081 0.000 1.458 246 H CB -0.237 29.479 29.762 -0.076 0.000 1.456 246 H HN 0.013 nan 8.280 nan 0.000 0.551 247 L N 0.257 121.428 121.223 -0.087 0.000 2.046 247 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 247 L C 1.903 178.707 176.870 -0.110 0.000 1.077 247 L CA 1.518 56.271 54.840 -0.145 0.000 0.747 247 L CB -0.313 41.717 42.059 -0.048 0.000 0.896 247 L HN 0.420 nan 8.230 nan 0.000 0.432 248 D N -0.218 120.135 120.400 -0.079 0.000 2.110 248 D HA 0.019 4.659 4.640 -0.000 0.000 0.202 248 D C 1.298 177.544 176.300 -0.090 0.000 0.975 248 D CA 0.895 54.850 54.000 -0.074 0.000 0.839 248 D CB -0.140 40.620 40.800 -0.066 0.000 0.996 248 D HN 0.330 nan 8.370 nan 0.000 0.464 249 I N -2.368 118.131 120.570 -0.119 0.000 4.003 249 I HA -0.284 3.886 4.170 -0.000 0.000 0.134 249 I C -2.504 173.516 176.117 -0.161 0.000 1.035 249 I CA -0.230 60.961 61.300 -0.182 0.000 2.692 249 I CB -1.602 36.265 38.000 -0.223 0.000 1.407 249 I HN -0.018 nan 8.210 nan 0.000 0.344 250 P HA 0.110 nan 4.420 nan 0.000 0.281 250 P C -0.032 177.280 177.300 0.021 0.000 1.252 250 P CA 0.031 63.079 63.100 -0.086 0.000 0.778 250 P CB 1.500 33.157 31.700 -0.072 0.000 0.895 251 E N 2.686 122.899 120.200 0.023 0.000 2.077 251 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 251 E C 0.675 177.316 176.600 0.068 0.000 0.989 251 E CA 1.433 57.855 56.400 0.036 0.000 0.800 251 E CB 0.068 29.774 29.700 0.009 0.000 0.746 251 E HN 0.456 nan 8.360 nan 0.000 0.452 252 D N -0.841 119.607 120.400 0.081 0.000 2.368 252 D HA -0.101 4.539 4.640 -0.000 0.000 0.218 252 D C 1.311 177.664 176.300 0.089 0.000 1.112 252 D CA -0.298 53.739 54.000 0.062 0.000 0.834 252 D CB -0.621 40.200 40.800 0.035 0.000 0.953 252 D HN 0.298 nan 8.370 nan 0.000 0.505 253 Y N 1.509 121.805 120.300 -0.007 0.000 2.165 253 Y HA -0.218 4.332 4.550 -0.000 0.000 0.286 253 Y C 2.146 178.047 175.900 0.003 0.000 1.155 253 Y CA 1.964 60.063 58.100 -0.002 0.000 1.164 253 Y CB 0.068 38.522 38.460 -0.010 0.000 0.978 253 Y HN -0.033 nan 8.280 nan 0.000 0.513 254 Q N 0.093 119.966 119.800 0.123 0.000 2.181 254 Q HA -0.249 4.091 4.340 -0.000 0.000 0.205 254 Q C 2.137 178.126 176.000 -0.018 0.000 0.980 254 Q CA 1.750 57.581 55.803 0.047 0.000 0.862 254 Q CB -0.263 28.513 28.738 0.063 0.000 0.905 254 Q HN 0.785 nan 8.270 nan 0.000 0.429 255 E N 0.886 121.072 120.200 -0.023 0.000 2.160 255 E HA -0.225 4.125 4.350 -0.000 0.000 0.195 255 E C 1.799 178.369 176.600 -0.051 0.000 0.991 255 E CA 0.831 57.214 56.400 -0.029 0.000 0.810 255 E CB -0.193 29.492 29.700 -0.024 0.000 0.742 255 E HN 0.264 nan 8.360 nan 0.000 0.466 256 R N 0.346 120.782 120.500 -0.107 0.000 2.096 256 R HA -0.027 4.313 4.340 -0.000 0.000 0.235 256 R C 0.936 177.187 176.300 -0.082 0.000 1.127 256 R CA 0.542 56.563 56.100 -0.132 0.000 0.968 256 R CB -0.563 29.572 30.300 -0.275 0.000 0.861 256 R HN 0.204 nan 8.270 nan 0.000 0.440 257 L N 1.848 123.005 121.223 -0.110 0.000 2.490 257 L HA -0.023 4.317 4.340 -0.000 0.000 0.274 257 L C -0.400 176.510 176.870 0.067 0.000 1.201 257 L CA 0.871 55.706 54.840 -0.007 0.000 0.869 257 L CB 0.679 42.750 42.059 0.020 0.000 1.123 257 L HN 0.027 nan 8.230 nan 0.000 0.484 258 Q N 3.347 123.233 119.800 0.142 0.000 2.309 258 Q HA 0.445 4.785 4.340 -0.000 0.000 0.264 258 Q C 0.555 176.651 176.000 0.159 0.000 1.008 258 Q CA 0.127 56.031 55.803 0.169 0.000 0.853 258 Q CB 1.970 30.895 28.738 0.312 0.000 1.314 258 Q HN 0.878 nan 8.270 nan 0.000 0.448 259 A N 2.734 125.622 122.820 0.114 0.000 1.969 259 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 259 A C 0.368 178.040 177.584 0.146 0.000 1.169 259 A CA 1.356 53.454 52.037 0.101 0.000 0.635 259 A CB 0.207 19.244 19.000 0.062 0.000 0.810 259 A HN 0.675 nan 8.150 nan 0.000 0.445 260 E N -0.727 119.567 120.200 0.158 0.000 2.299 260 E HA 0.430 4.780 4.350 -0.000 0.000 0.265 260 E C -2.735 173.952 176.600 0.145 0.000 0.911 260 E CA -2.473 54.014 56.400 0.145 0.000 0.789 260 E CB 1.734 31.479 29.700 0.074 0.000 1.246 260 E HN 0.141 nan 8.360 nan 0.000 0.427 261 P HA 0.161 nan 4.420 nan 0.000 0.274 261 P C -1.095 176.144 177.300 -0.101 0.000 1.237 261 P CA -0.100 62.678 63.100 -0.538 0.000 0.793 261 P CB 0.474 31.494 31.700 -1.133 0.000 0.977 262 F N -2.516 117.302 119.950 -0.221 0.000 2.869 262 F HA 0.530 5.057 4.527 -0.000 0.000 0.325 262 F C -0.638 175.107 175.800 -0.092 0.000 1.184 262 F CA -1.156 56.774 58.000 -0.116 0.000 0.951 262 F CB 0.007 38.971 39.000 -0.060 0.000 1.421 262 F HN 0.039 nan 8.300 nan 0.000 0.501 263 T N 1.868 116.571 114.554 0.248 0.000 2.908 263 T HA 0.118 4.468 4.350 -0.000 0.000 0.301 263 T C -0.729 173.952 174.700 -0.032 0.000 1.019 263 T CA 0.946 63.102 62.100 0.092 0.000 1.152 263 T CB -0.367 68.595 68.868 0.157 0.000 0.966 263 T HN 0.693 nan 8.240 nan 0.000 0.540 264 D N 0.357 120.711 120.400 -0.076 0.000 2.689 264 D HA -0.148 4.492 4.640 -0.000 0.000 0.237 264 D C 0.270 176.483 176.300 -0.145 0.000 1.148 264 D CA 0.792 54.746 54.000 -0.075 0.000 0.656 264 D CB -1.528 39.270 40.800 -0.004 0.000 1.050 264 D HN 0.813 nan 8.370 nan 0.000 0.426 265 C N -3.155 115.991 119.300 -0.257 0.000 3.080 265 C HA 0.797 5.257 4.460 -0.000 0.000 0.307 265 C C 0.212 175.110 174.990 -0.155 0.000 1.311 265 C CA -0.883 57.971 59.018 -0.273 0.000 1.533 265 C CB 1.915 29.297 27.740 -0.596 0.000 1.970 265 C HN 0.066 nan 8.230 nan 0.000 0.467 266 V N 3.547 123.361 119.914 -0.168 0.000 2.567 266 V HA 0.541 4.661 4.120 -0.000 0.000 0.289 266 V C -1.790 174.251 176.094 -0.089 0.000 1.049 266 V CA -1.042 61.140 62.300 -0.197 0.000 0.969 266 V CB 2.012 33.441 31.823 -0.656 0.000 0.995 266 V HN 0.897 nan 8.190 nan 0.000 0.471 267 P HA 0.179 nan 4.420 nan 0.000 0.286 267 P C -0.467 176.659 177.300 -0.291 0.000 1.321 267 P CA -0.331 62.527 63.100 -0.403 0.000 0.790 267 P CB 0.739 32.246 31.700 -0.322 0.000 0.897 268 M N 5.353 124.791 119.600 -0.269 0.000 2.239 268 M HA 0.214 4.694 4.480 -0.000 0.000 0.348 268 M C -1.140 175.075 176.300 -0.142 0.000 1.239 268 M CA 0.322 55.540 55.300 -0.136 0.000 1.114 268 M CB 0.091 32.666 32.600 -0.041 0.000 1.641 268 M HN 0.271 nan 8.290 nan 0.000 0.453 269 L N 4.533 125.701 121.223 -0.090 0.000 2.354 269 L HA 0.593 4.933 4.340 -0.000 0.000 0.269 269 L C -0.386 176.444 176.870 -0.067 0.000 1.005 269 L CA -0.911 53.884 54.840 -0.075 0.000 0.819 269 L CB 2.013 44.044 42.059 -0.046 0.000 1.311 269 L HN 0.709 nan 8.230 nan 0.000 0.423 270 R N 2.757 123.221 120.500 -0.061 0.000 2.229 270 R HA 0.587 4.927 4.340 -0.000 0.000 0.332 270 R C -1.466 174.782 176.300 -0.087 0.000 0.989 270 R CA -0.506 55.549 56.100 -0.075 0.000 0.842 270 R CB 0.711 30.982 30.300 -0.049 0.000 1.119 270 R HN 0.586 nan 8.270 nan 0.000 0.456 271 L N 4.213 125.336 121.223 -0.167 0.000 2.280 271 L HA 0.420 4.760 4.340 -0.000 0.000 0.287 271 L C -0.143 176.463 176.870 -0.440 0.000 1.023 271 L CA -0.437 54.282 54.840 -0.201 0.000 0.819 271 L CB 1.606 43.512 42.059 -0.255 0.000 1.212 271 L HN 0.631 nan 8.230 nan 0.000 0.420 272 E N 3.233 123.337 120.200 -0.160 0.000 2.158 272 E HA 0.508 4.858 4.350 -0.000 0.000 0.271 272 E C -1.511 175.211 176.600 0.204 0.000 0.911 272 E CA -0.689 55.637 56.400 -0.124 0.000 0.767 272 E CB 1.288 30.960 29.700 -0.046 0.000 1.120 272 E HN 0.231 nan 8.360 nan 0.000 0.405 273 F N 1.853 121.833 119.950 0.049 0.000 2.480 273 F HA 0.282 4.809 4.527 -0.000 0.000 0.329 273 F C 1.008 176.837 175.800 0.048 0.000 1.091 273 F CA -1.145 56.881 58.000 0.043 0.000 0.972 273 F CB 1.537 40.552 39.000 0.026 0.000 1.150 273 F HN 0.381 nan 8.300 nan 0.000 0.467 274 T N -1.853 112.843 114.554 0.236 0.000 2.732 274 T HA 0.377 4.727 4.350 -0.000 0.000 0.287 274 T C 1.228 175.901 174.700 -0.046 0.000 0.993 274 T CA -0.240 61.917 62.100 0.096 0.000 0.966 274 T CB 0.745 69.715 68.868 0.170 0.000 1.047 274 T HN 0.792 nan 8.240 nan 0.000 0.527 275 G N 0.588 109.304 108.800 -0.141 0.000 3.318 275 G HA2 0.077 4.037 3.960 -0.000 0.000 0.212 275 G HA3 0.077 4.037 3.960 -0.000 0.000 0.212 275 G C 0.452 175.286 174.900 -0.109 0.000 1.227 275 G CA -0.251 44.737 45.100 -0.186 0.000 1.438 275 G HN 0.756 nan 8.290 nan 0.000 0.525 276 Q N -0.110 119.643 119.800 -0.077 0.000 2.726 276 Q HA 0.129 4.469 4.340 -0.000 0.000 0.242 276 Q C 0.618 176.579 176.000 -0.065 0.000 1.130 276 Q CA 0.189 55.942 55.803 -0.083 0.000 1.031 276 Q CB 0.262 28.940 28.738 -0.099 0.000 1.326 276 Q HN 0.313 nan 8.270 nan 0.000 0.572 277 S N -0.593 115.068 115.700 -0.066 0.000 2.681 277 S HA 0.075 4.545 4.470 -0.000 0.000 0.270 277 S C 1.354 175.943 174.600 -0.019 0.000 1.209 277 S CA -0.784 57.395 58.200 -0.035 0.000 0.988 277 S CB 1.226 64.402 63.200 -0.039 0.000 1.006 277 S HN 0.453 nan 8.310 nan 0.000 0.558 278 V N 1.704 121.627 119.914 0.014 0.000 2.407 278 V HA -0.174 3.946 4.120 -0.000 0.000 0.248 278 V C 1.824 177.926 176.094 0.013 0.000 1.055 278 V CA 1.836 64.157 62.300 0.035 0.000 1.049 278 V CB -0.634 31.230 31.823 0.069 0.000 0.662 278 V HN 0.719 nan 8.190 nan 0.000 0.455 279 D N 0.592 120.989 120.400 -0.004 0.000 2.149 279 D HA -0.079 4.561 4.640 -0.000 0.000 0.198 279 D C 1.499 177.784 176.300 -0.025 0.000 0.990 279 D CA 1.192 55.187 54.000 -0.010 0.000 0.839 279 D CB -0.519 40.270 40.800 -0.019 0.000 0.948 279 D HN 0.467 nan 8.370 nan 0.000 0.460 280 A N 1.619 124.405 122.820 -0.057 0.000 1.837 280 A HA -0.155 4.165 4.320 -0.000 0.000 0.245 280 A C -1.362 176.188 177.584 -0.057 0.000 1.223 280 A CA 0.466 52.444 52.037 -0.098 0.000 0.759 280 A CB -0.827 18.113 19.000 -0.100 0.000 1.147 280 A HN 0.231 nan 8.150 nan 0.000 0.305 281 P HA 0.189 nan 4.420 nan 0.000 0.254 281 P C 1.177 178.476 177.300 -0.002 0.000 1.494 281 P CA -0.254 62.838 63.100 -0.013 0.000 0.961 281 P CB 0.188 31.883 31.700 -0.008 0.000 1.493 282 L N -0.500 120.716 121.223 -0.011 0.000 2.017 282 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 282 L C 2.619 179.513 176.870 0.039 0.000 1.073 282 L CA 1.469 56.350 54.840 0.068 0.000 0.745 282 L CB -0.870 41.167 42.059 -0.037 0.000 0.894 282 L HN -0.007 nan 8.230 nan 0.000 0.432 283 L N -1.075 120.173 121.223 0.041 0.000 2.017 283 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 283 L C 2.738 179.599 176.870 -0.015 0.000 1.073 283 L CA 1.160 56.025 54.840 0.042 0.000 0.745 283 L CB -0.514 41.600 42.059 0.093 0.000 0.894 283 L HN 0.188 nan 8.230 nan 0.000 0.432 284 S N -0.524 115.168 115.700 -0.012 0.000 2.368 284 S HA -0.235 4.235 4.470 -0.000 0.000 0.225 284 S C 1.865 176.418 174.600 -0.079 0.000 1.030 284 S CA 1.501 59.683 58.200 -0.030 0.000 0.999 284 S CB -0.188 63.003 63.200 -0.015 0.000 0.844 284 S HN 0.364 nan 8.310 nan 0.000 0.459 285 E N 1.129 121.264 120.200 -0.108 0.000 2.085 285 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 285 E C 2.238 178.634 176.600 -0.340 0.000 0.994 285 E CA 1.857 58.133 56.400 -0.206 0.000 0.801 285 E CB -0.461 29.108 29.700 -0.218 0.000 0.743 285 E HN 0.677 nan 8.360 nan 0.000 0.453 286 T N -1.815 112.518 114.554 -0.369 0.000 2.746 286 T HA -0.108 4.242 4.350 -0.000 0.000 0.267 286 T C 1.995 176.580 174.700 -0.192 0.000 1.039 286 T CA 1.484 63.312 62.100 -0.453 0.000 1.142 286 T CB -0.603 68.033 68.868 -0.386 0.000 0.866 286 T HN 0.196 nan 8.240 nan 0.000 0.444 287 A N 2.213 124.969 122.820 -0.106 0.000 1.877 287 A HA -0.054 4.266 4.320 -0.000 0.000 0.216 287 A C 2.633 180.206 177.584 -0.018 0.000 1.186 287 A CA 1.576 53.592 52.037 -0.034 0.000 0.620 287 A CB -0.702 18.285 19.000 -0.022 0.000 0.822 287 A HN 0.561 nan 8.150 nan 0.000 0.443 288 R N -0.791 119.685 120.500 -0.041 0.000 2.073 288 R HA -0.096 4.244 4.340 -0.000 0.000 0.234 288 R C 2.521 178.815 176.300 -0.010 0.000 1.134 288 R CA 1.717 57.801 56.100 -0.027 0.000 0.952 288 R CB -0.315 29.963 30.300 -0.037 0.000 0.850 288 R HN 0.490 nan 8.270 nan 0.000 0.433 289 R N -0.615 119.877 120.500 -0.013 0.000 2.090 289 R HA -0.039 4.301 4.340 -0.000 0.000 0.228 289 R C 1.533 177.941 176.300 0.180 0.000 1.110 289 R CA 1.233 57.371 56.100 0.063 0.000 0.973 289 R CB 0.004 30.308 30.300 0.008 0.000 0.869 289 R HN 0.249 nan 8.270 nan 0.000 0.440 290 F N -0.090 119.756 119.950 -0.173 0.000 2.678 290 F HA 0.199 4.726 4.527 -0.000 0.000 0.305 290 F C 0.412 176.174 175.800 -0.062 0.000 1.090 290 F CA -0.694 57.240 58.000 -0.110 0.000 1.272 290 F CB 0.441 39.375 39.000 -0.109 0.000 1.060 290 F HN -0.007 nan 8.300 nan 0.000 0.576 291 N N 2.007 120.775 118.700 0.113 0.000 2.708 291 N HA -0.174 4.566 4.740 -0.000 0.000 0.255 291 N C -1.057 174.502 175.510 0.080 0.000 1.046 291 N CA 0.812 53.901 53.050 0.065 0.000 0.715 291 N CB -1.035 37.475 38.487 0.040 0.000 0.895 291 N HN 0.241 nan 8.380 nan 0.000 0.545 292 V N -1.257 118.698 119.914 0.067 0.000 3.001 292 V HA 0.792 4.912 4.120 -0.000 0.000 0.314 292 V C -0.137 175.985 176.094 0.048 0.000 1.099 292 V CA -1.206 61.135 62.300 0.068 0.000 0.989 292 V CB 2.332 34.186 31.823 0.053 0.000 1.040 292 V HN 0.216 nan 8.190 nan 0.000 0.434 293 N N 2.393 121.139 118.700 0.077 0.000 2.372 293 N HA 0.503 5.243 4.740 -0.000 0.000 0.285 293 N C -1.349 174.219 175.510 0.097 0.000 1.008 293 N CA -0.439 52.651 53.050 0.066 0.000 0.880 293 N CB 1.509 40.020 38.487 0.040 0.000 1.239 293 N HN 0.779 nan 8.380 nan 0.000 0.484 294 N N 1.448 120.186 118.700 0.064 0.000 2.424 294 N HA 0.288 5.028 4.740 -0.000 0.000 0.271 294 N C -1.006 174.546 175.510 0.069 0.000 0.985 294 N CA -0.368 52.723 53.050 0.069 0.000 0.921 294 N CB 0.987 39.501 38.487 0.046 0.000 1.149 294 N HN 0.428 nan 8.380 nan 0.000 0.492 295 N N 1.652 120.408 118.700 0.093 0.000 2.424 295 N HA 0.428 5.168 4.740 -0.000 0.000 0.271 295 N C -0.525 175.017 175.510 0.053 0.000 0.985 295 N CA -0.367 52.731 53.050 0.079 0.000 0.921 295 N CB 1.789 40.349 38.487 0.122 0.000 1.149 295 N HN 0.384 nan 8.380 nan 0.000 0.492 296 I N 3.562 124.149 120.570 0.028 0.000 2.304 296 I HA 0.164 4.334 4.170 -0.000 0.000 0.291 296 I C 0.973 177.076 176.117 -0.024 0.000 1.018 296 I CA -0.556 60.745 61.300 0.002 0.000 1.260 296 I CB 0.952 38.951 38.000 -0.001 0.000 1.390 296 I HN 0.539 nan 8.210 nan 0.000 0.475 297 I N 3.046 123.581 120.570 -0.058 0.000 2.179 297 I HA -0.148 4.022 4.170 -0.000 0.000 0.242 297 I C 1.098 177.132 176.117 -0.138 0.000 1.088 297 I CA 1.541 62.761 61.300 -0.134 0.000 1.357 297 I CB -0.646 37.196 38.000 -0.264 0.000 1.051 297 I HN 0.594 nan 8.210 nan 0.000 0.409 298 S N -1.142 114.485 115.700 -0.120 0.000 2.552 298 S HA 0.751 5.221 4.470 -0.000 0.000 0.272 298 S C -1.540 173.006 174.600 -0.089 0.000 1.150 298 S CA 0.016 58.154 58.200 -0.104 0.000 0.849 298 S CB 1.642 64.766 63.200 -0.127 0.000 1.113 298 S HN 0.455 nan 8.310 nan 0.000 0.458 299 A N 2.628 125.407 122.820 -0.069 0.000 2.586 299 A HA 0.859 5.179 4.320 -0.000 0.000 0.291 299 A C -1.675 175.889 177.584 -0.032 0.000 1.062 299 A CA -0.510 51.490 52.037 -0.062 0.000 0.666 299 A CB 1.721 20.686 19.000 -0.060 0.000 1.281 299 A HN 0.694 nan 8.150 nan 0.000 0.421 300 Q N -0.296 119.498 119.800 -0.009 0.000 2.575 300 Q HA 0.670 5.010 4.340 -0.000 0.000 0.290 300 Q C -1.690 174.355 176.000 0.074 0.000 0.963 300 Q CA -0.545 55.283 55.803 0.042 0.000 0.783 300 Q CB 2.484 31.260 28.738 0.063 0.000 1.467 300 Q HN 0.821 nan 8.270 nan 0.000 0.402 301 M N 1.187 120.839 119.600 0.087 0.000 2.575 301 M HA 0.466 4.946 4.480 -0.000 0.000 0.284 301 M C -1.647 174.662 176.300 0.016 0.000 1.253 301 M CA -0.694 54.624 55.300 0.031 0.000 0.861 301 M CB 2.749 35.331 32.600 -0.029 0.000 1.733 301 M HN 0.699 nan 8.290 nan 0.000 0.462 302 D N -0.020 120.313 120.400 -0.112 0.000 2.671 302 D HA 0.291 4.931 4.640 -0.000 0.000 0.273 302 D C -1.903 174.199 176.300 -0.330 0.000 1.264 302 D CA -0.520 53.381 54.000 -0.164 0.000 0.788 302 D CB 0.775 41.593 40.800 0.029 0.000 1.324 302 D HN 0.456 nan 8.370 nan 0.000 0.424 303 Y N -0.175 120.162 120.300 0.062 0.000 2.353 303 Y HA 0.626 5.176 4.550 -0.000 0.000 0.340 303 Y C 0.288 176.217 175.900 0.048 0.000 0.972 303 Y CA -0.636 57.493 58.100 0.049 0.000 1.157 303 Y CB 1.942 40.421 38.460 0.033 0.000 1.157 303 Y HN 0.633 nan 8.280 nan 0.000 0.495 304 A N 2.132 125.053 122.820 0.169 0.000 2.385 304 A HA 0.599 4.919 4.320 -0.000 0.000 0.290 304 A C 0.689 178.376 177.584 0.172 0.000 1.094 304 A CA -0.244 51.865 52.037 0.120 0.000 0.729 304 A CB 0.478 19.465 19.000 -0.023 0.000 1.194 304 A HN 1.282 nan 8.150 nan 0.000 0.442 305 G N 1.067 109.928 108.800 0.103 0.000 2.160 305 G HA2 0.150 4.110 3.960 -0.000 0.000 0.251 305 G HA3 0.150 4.110 3.960 -0.000 0.000 0.251 305 G C 1.638 176.582 174.900 0.073 0.000 1.008 305 G CA 1.254 46.404 45.100 0.083 0.000 0.724 305 G HN 2.834 nan 8.290 nan 0.000 0.514 306 G N -2.941 105.906 108.800 0.079 0.000 2.195 306 G HA2 0.107 4.066 3.960 -0.000 0.000 0.246 306 G HA3 0.107 4.066 3.960 -0.000 0.000 0.246 306 G C 0.827 175.750 174.900 0.037 0.000 0.984 306 G CA 1.401 46.532 45.100 0.052 0.000 0.633 306 G HN 2.363 nan 8.290 nan 0.000 0.525 307 V N -2.440 117.477 119.914 0.005 0.000 2.789 307 V HA 0.797 4.917 4.120 -0.000 0.000 0.311 307 V C 0.286 176.271 176.094 -0.182 0.000 1.073 307 V CA -1.066 61.170 62.300 -0.108 0.000 0.921 307 V CB 1.824 33.491 31.823 -0.261 0.000 1.009 307 V HN 0.495 nan 8.190 nan 0.000 0.426 308 K N 2.762 123.084 120.400 -0.131 0.000 2.484 308 K HA 0.282 4.602 4.320 -0.000 0.000 0.280 308 K C -1.524 174.898 176.600 -0.296 0.000 1.013 308 K CA 0.066 56.248 56.287 -0.176 0.000 1.029 308 K CB 0.173 32.605 32.500 -0.113 0.000 0.902 308 K HN 0.659 nan 8.250 nan 0.000 0.481 309 F N 1.892 121.779 119.950 -0.106 0.000 2.444 309 F HA 0.396 4.923 4.527 -0.000 0.000 0.342 309 F C 0.770 176.531 175.800 -0.065 0.000 1.121 309 F CA -0.479 57.477 58.000 -0.073 0.000 0.997 309 F CB 2.231 41.147 39.000 -0.140 0.000 1.130 309 F HN 0.596 nan 8.300 nan 0.000 0.454 310 G N 4.701 113.624 108.800 0.205 0.000 2.626 310 G HA2 0.705 4.665 3.960 -0.000 0.000 0.304 310 G HA3 0.705 4.665 3.960 -0.000 0.000 0.304 310 G C -1.284 173.562 174.900 -0.090 0.000 1.385 310 G CA -0.490 44.685 45.100 0.125 0.000 0.957 310 G HN 0.560 nan 8.290 nan 0.000 0.504 311 I N 2.248 122.717 120.570 -0.168 0.000 2.436 311 I HA 0.508 4.678 4.170 -0.000 0.000 0.289 311 I C -0.143 175.782 176.117 -0.321 0.000 1.010 311 I CA -0.520 60.616 61.300 -0.273 0.000 1.098 311 I CB 2.158 40.083 38.000 -0.124 0.000 1.266 311 I HN 0.188 nan 8.210 nan 0.000 0.434 312 M N 6.631 125.981 119.600 -0.417 0.000 2.501 312 M HA 0.550 5.030 4.480 -0.000 0.000 0.293 312 M C -1.374 174.811 176.300 -0.191 0.000 1.192 312 M CA -0.652 54.486 55.300 -0.270 0.000 0.886 312 M CB 3.053 35.485 32.600 -0.280 0.000 1.710 312 M HN 0.297 nan 8.290 nan 0.000 0.457 313 L N 2.237 123.379 121.223 -0.135 0.000 2.305 313 L HA 0.712 5.052 4.340 -0.000 0.000 0.284 313 L C -0.286 176.525 176.870 -0.097 0.000 1.013 313 L CA -0.524 54.246 54.840 -0.117 0.000 0.819 313 L CB 1.534 43.514 42.059 -0.133 0.000 1.227 313 L HN 0.809 nan 8.230 nan 0.000 0.417 314 T N -0.655 113.859 114.554 -0.067 0.000 2.952 314 T HA 0.377 4.727 4.350 -0.000 0.000 0.305 314 T C -0.556 174.136 174.700 -0.014 0.000 1.064 314 T CA -0.849 61.232 62.100 -0.031 0.000 1.008 314 T CB 1.955 70.818 68.868 -0.008 0.000 1.078 314 T HN 0.540 nan 8.240 nan 0.000 0.459 315 E N 2.666 122.877 120.200 0.017 0.000 2.344 315 E HA 0.289 4.639 4.350 -0.000 0.000 0.270 315 E C -0.460 176.140 176.600 -0.001 0.000 1.021 315 E CA -0.228 56.172 56.400 0.000 0.000 0.887 315 E CB 1.040 30.774 29.700 0.056 0.000 0.997 315 E HN 0.594 nan 8.360 nan 0.000 0.429 316 M N 4.505 124.068 119.600 -0.062 0.000 2.085 316 M HA 0.195 4.675 4.480 -0.000 0.000 0.309 316 M C -0.976 175.287 176.300 -0.062 0.000 0.947 316 M CA -0.490 54.801 55.300 -0.015 0.000 0.918 316 M CB 0.684 33.281 32.600 -0.006 0.000 1.504 316 M HN 0.561 nan 8.290 nan 0.000 0.420 317 H N 2.292 121.374 119.070 0.019 0.000 2.547 317 H HA 0.769 5.325 4.556 -0.000 0.000 0.362 317 H C 0.350 175.697 175.328 0.031 0.000 1.181 317 H CA 0.651 56.713 56.048 0.023 0.000 1.376 317 H CB 1.597 31.369 29.762 0.018 0.000 1.488 317 H HN 0.948 nan 8.280 nan 0.000 0.583 318 G N 0.300 109.200 108.800 0.168 0.000 2.341 318 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.293 318 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.293 318 G C -0.934 174.022 174.900 0.093 0.000 1.298 318 G CA -0.867 44.304 45.100 0.118 0.000 0.868 318 G HN 0.513 nan 8.290 nan 0.000 0.540 319 T N 1.146 115.748 114.554 0.080 0.000 2.860 319 T HA 0.228 4.578 4.350 -0.000 0.000 0.299 319 T C 1.554 176.291 174.700 0.060 0.000 1.045 319 T CA -0.104 62.032 62.100 0.060 0.000 1.071 319 T CB 1.241 70.137 68.868 0.047 0.000 0.985 319 T HN 0.479 nan 8.240 nan 0.000 0.537 320 Q N 0.841 120.668 119.800 0.045 0.000 2.084 320 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 320 Q C 2.374 178.410 176.000 0.059 0.000 0.978 320 Q CA 1.805 57.636 55.803 0.047 0.000 0.844 320 Q CB -0.157 28.598 28.738 0.029 0.000 0.898 320 Q HN 0.697 nan 8.270 nan 0.000 0.426 321 Q N 0.159 119.991 119.800 0.053 0.000 2.119 321 Q HA -0.137 4.203 4.340 -0.000 0.000 0.201 321 Q C 1.634 177.693 176.000 0.098 0.000 0.972 321 Q CA 1.039 56.880 55.803 0.064 0.000 0.847 321 Q CB 0.062 28.826 28.738 0.042 0.000 0.903 321 Q HN 0.340 nan 8.270 nan 0.000 0.433 322 D N 0.065 120.525 120.400 0.101 0.000 2.123 322 D HA -0.136 4.504 4.640 -0.000 0.000 0.196 322 D C 2.053 178.499 176.300 0.243 0.000 0.992 322 D CA 1.973 56.077 54.000 0.173 0.000 0.833 322 D CB -0.299 40.588 40.800 0.146 0.000 0.954 322 D HN 0.375 nan 8.370 nan 0.000 0.455 323 T N -0.796 113.851 114.554 0.154 0.000 2.812 323 T HA -0.124 4.226 4.350 -0.000 0.000 0.264 323 T C 1.958 176.735 174.700 0.128 0.000 1.042 323 T CA 0.817 62.991 62.100 0.123 0.000 1.140 323 T CB -0.377 68.537 68.868 0.076 0.000 0.870 323 T HN 0.172 nan 8.240 nan 0.000 0.445 324 Q N 1.159 121.035 119.800 0.127 0.000 2.084 324 Q HA 0.003 4.343 4.340 -0.000 0.000 0.202 324 Q C 2.823 178.928 176.000 0.175 0.000 0.978 324 Q CA 1.432 57.309 55.803 0.123 0.000 0.844 324 Q CB -0.494 28.305 28.738 0.101 0.000 0.898 324 Q HN 0.702 nan 8.270 nan 0.000 0.426 325 A N 1.143 124.109 122.820 0.243 0.000 1.902 325 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 325 A C 2.298 180.229 177.584 0.577 0.000 1.181 325 A CA 1.655 53.928 52.037 0.394 0.000 0.623 325 A CB -0.753 18.475 19.000 0.380 0.000 0.818 325 A HN 0.410 nan 8.150 nan 0.000 0.443 326 A N 0.657 123.686 122.820 0.347 0.000 1.930 326 A HA -0.077 4.243 4.320 -0.000 0.000 0.217 326 A C 2.149 179.772 177.584 0.064 0.000 1.175 326 A CA 1.481 53.430 52.037 -0.146 0.000 0.627 326 A CB -0.852 17.960 19.000 -0.313 0.000 0.815 326 A HN 1.005 nan 8.150 nan 0.000 0.443 327 I N -2.440 118.192 120.570 0.103 0.000 2.226 327 I HA -0.135 4.035 4.170 -0.000 0.000 0.245 327 I C 2.380 178.562 176.117 0.108 0.000 1.100 327 I CA 1.633 62.990 61.300 0.095 0.000 1.374 327 I CB -0.563 37.482 38.000 0.075 0.000 1.057 327 I HN 0.175 nan 8.210 nan 0.000 0.413 328 A N 0.684 123.588 122.820 0.140 0.000 1.898 328 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 328 A C 2.127 179.781 177.584 0.116 0.000 1.181 328 A CA 1.497 53.604 52.037 0.116 0.000 0.620 328 A CB -1.418 17.663 19.000 0.135 0.000 0.819 328 A HN 0.807 nan 8.150 nan 0.000 0.442 329 W N 0.741 122.082 121.300 0.069 0.000 2.335 329 W HA -0.177 4.482 4.660 -0.000 0.000 0.311 329 W C 1.751 178.306 176.519 0.060 0.000 1.213 329 W CA 2.015 59.412 57.345 0.087 0.000 1.274 329 W CB -0.344 29.141 29.460 0.042 0.000 1.148 329 W HN 0.250 nan 8.180 nan 0.000 0.498 330 L N 0.232 121.559 121.223 0.173 0.000 2.046 330 L HA -0.273 4.067 4.340 -0.000 0.000 0.208 330 L C 2.730 179.553 176.870 -0.079 0.000 1.077 330 L CA 1.959 56.824 54.840 0.042 0.000 0.747 330 L CB -1.121 41.019 42.059 0.135 0.000 0.896 330 L HN 0.154 nan 8.230 nan 0.000 0.432 331 Q N 0.350 120.120 119.800 -0.051 0.000 2.124 331 Q HA -0.249 4.091 4.340 -0.000 0.000 0.202 331 Q C 2.004 177.918 176.000 -0.144 0.000 0.977 331 Q CA 1.704 57.461 55.803 -0.078 0.000 0.850 331 Q CB 0.052 28.765 28.738 -0.041 0.000 0.901 331 Q HN 0.519 nan 8.270 nan 0.000 0.429 332 E N -0.504 119.557 120.200 -0.231 0.000 2.110 332 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 332 E C 1.450 177.880 176.600 -0.285 0.000 0.988 332 E CA 0.852 57.073 56.400 -0.298 0.000 0.804 332 E CB -0.044 29.384 29.700 -0.453 0.000 0.745 332 E HN 0.511 nan 8.360 nan 0.000 0.458 333 H N -0.538 118.346 119.070 -0.311 0.000 2.547 333 H HA 0.049 4.605 4.556 -0.000 0.000 0.274 333 H C -0.259 175.022 175.328 -0.079 0.000 1.024 333 H CA 0.595 56.477 56.048 -0.277 0.000 1.155 333 H CB 0.018 29.466 29.762 -0.523 0.000 1.344 333 H HN 0.251 nan 8.280 nan 0.000 0.598 334 H N -1.590 117.424 119.070 -0.093 0.000 2.933 334 H HA -0.116 4.440 4.556 -0.000 0.000 0.301 334 H C -0.849 174.456 175.328 -0.038 0.000 1.280 334 H CA 0.278 56.290 56.048 -0.060 0.000 1.155 334 H CB -1.903 27.827 29.762 -0.054 0.000 1.379 334 H HN 0.026 nan 8.280 nan 0.000 0.419 335 V N 1.398 121.314 119.914 0.004 0.000 2.357 335 V HA 0.266 4.386 4.120 -0.000 0.000 0.284 335 V C 0.543 176.700 176.094 0.105 0.000 1.018 335 V CA -1.000 61.350 62.300 0.084 0.000 0.841 335 V CB 1.692 33.547 31.823 0.053 0.000 0.991 335 V HN 0.103 nan 8.190 nan 0.000 0.437 336 K N 3.869 124.359 120.400 0.150 0.000 2.339 336 K HA 0.488 4.808 4.320 -0.000 0.000 0.286 336 K C -0.626 176.022 176.600 0.080 0.000 1.050 336 K CA -0.184 56.147 56.287 0.074 0.000 0.956 336 K CB 1.753 34.288 32.500 0.058 0.000 0.990 336 K HN 0.434 nan 8.250 nan 0.000 0.475 337 V N 2.593 122.534 119.914 0.045 0.000 2.487 337 V HA 0.327 4.447 4.120 -0.000 0.000 0.298 337 V C -0.087 176.012 176.094 0.009 0.000 1.028 337 V CA -0.800 61.521 62.300 0.036 0.000 0.860 337 V CB 1.756 33.604 31.823 0.043 0.000 0.991 337 V HN 0.733 nan 8.190 nan 0.000 0.427 338 E N 3.192 123.387 120.200 -0.008 0.000 2.293 338 E HA 0.686 5.036 4.350 -0.000 0.000 0.270 338 E C -1.930 174.645 176.600 -0.041 0.000 0.879 338 E CA -0.592 55.798 56.400 -0.018 0.000 0.756 338 E CB 2.538 32.229 29.700 -0.015 0.000 1.208 338 E HN 0.450 nan 8.360 nan 0.000 0.428 339 V N 6.221 126.103 119.914 -0.053 0.000 2.357 339 V HA 0.180 4.300 4.120 -0.000 0.000 0.284 339 V C 1.185 177.221 176.094 -0.097 0.000 1.018 339 V CA -0.406 61.825 62.300 -0.115 0.000 0.841 339 V CB 1.205 32.927 31.823 -0.169 0.000 0.991 339 V HN 0.850 nan 8.190 nan 0.000 0.437 340 L N 3.539 124.705 121.223 -0.096 0.000 2.072 340 L HA 0.298 4.638 4.340 -0.000 0.000 0.205 340 L C 1.213 178.053 176.870 -0.050 0.000 1.079 340 L CA 1.597 56.403 54.840 -0.056 0.000 0.752 340 L CB -0.146 41.891 42.059 -0.037 0.000 0.906 340 L HN 0.864 nan 8.230 nan 0.000 0.436 341 G N -2.793 105.930 108.800 -0.128 0.000 2.321 341 G HA2 0.310 4.270 3.960 -0.000 0.000 0.296 341 G HA3 0.310 4.270 3.960 -0.000 0.000 0.296 341 G C -2.188 172.547 174.900 -0.275 0.000 1.287 341 G CA -0.705 44.347 45.100 -0.079 0.000 0.846 341 G HN -0.209 nan 8.290 nan 0.000 0.508 342 Y N -0.802 119.502 120.300 0.008 0.000 2.446 342 Y HA 0.689 5.239 4.550 -0.000 0.000 0.345 342 Y C 0.578 176.451 175.900 -0.044 0.000 0.984 342 Y CA -0.647 57.421 58.100 -0.053 0.000 1.058 342 Y CB 2.456 40.858 38.460 -0.098 0.000 1.220 342 Y HN 0.440 nan 8.280 nan 0.000 0.455 343 V N 0.000 119.929 119.914 0.025 0.000 2.409 343 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 343 V CA 0.000 62.299 62.300 -0.001 0.000 1.235 343 V CB 0.000 31.776 31.823 -0.079 0.000 1.184 343 V HN 0.000 nan 8.190 nan 0.000 0.556