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 1han_1_A DATA FIRST_RESID 2 DATA SEQUENCE SIRSLGYMGF AVSDVAAWRS FLTQKLGLME AGTTDNGDLF RIDSRAWRIA DATA SEQUENCE VQQGEVDDLA FAGYEVADAA GLAQMADKLK QAGIAVTTGD ASLARRRGVT DATA SEQUENCE GLITFADPFG LPLEIYYGAS EVFEKPFLPG AAVSGFLTGE QGLGHFVRCV DATA SEQUENCE PDSDKALAFY TDVLGFQLSD VIDMKMGPDV TVPAYFLHCN ERHHTLAIAA DATA SEQUENCE FPLPKRIHHF MLEVASLDDV GFAFDRVDAD GLITSTLGRH TNDHMVSFYA DATA SEQUENCE STPSGVEVEY GWSARTVDRS WVVVRHDSPS MWGHKSVR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.493 174.600 -0.178 0.000 1.055 2 S CA 0.000 58.103 58.200 -0.161 0.000 1.107 2 S CB 0.000 63.113 63.200 -0.146 0.000 0.593 3 I N 3.450 123.874 120.570 -0.243 0.000 2.618 3 I HA 0.136 4.306 4.170 -0.000 0.000 0.284 3 I C 1.484 177.460 176.117 -0.236 0.000 1.146 3 I CA -0.119 61.027 61.300 -0.256 0.000 1.425 3 I CB 0.441 38.190 38.000 -0.419 0.000 1.383 3 I HN 0.584 nan 8.210 nan 0.000 0.562 4 R N 3.466 123.872 120.500 -0.156 0.000 2.175 4 R HA 0.187 4.527 4.340 -0.000 0.000 0.202 4 R C 0.300 176.555 176.300 -0.076 0.000 1.018 4 R CA 0.451 56.483 56.100 -0.114 0.000 1.029 4 R CB 0.029 30.278 30.300 -0.085 0.000 0.959 4 R HN 0.835 nan 8.270 nan 0.000 0.480 5 S N -0.975 114.706 115.700 -0.032 0.000 2.656 5 S HA 0.220 4.690 4.470 -0.000 0.000 0.265 5 S C -1.462 173.241 174.600 0.171 0.000 1.110 5 S CA -1.069 57.163 58.200 0.052 0.000 0.821 5 S CB 0.621 63.837 63.200 0.027 0.000 1.099 5 S HN 0.008 nan 8.310 nan 0.000 0.471 6 L N 2.103 123.441 121.223 0.191 0.000 2.313 6 L HA 0.754 5.094 4.340 -0.000 0.000 0.282 6 L C 1.014 177.891 176.870 0.010 0.000 1.092 6 L CA 0.974 55.880 54.840 0.110 0.000 0.831 6 L CB 0.582 42.698 42.059 0.095 0.000 1.159 6 L HN 1.041 nan 8.230 nan 0.000 0.442 7 G N 4.510 113.274 108.800 -0.061 0.000 2.559 7 G HA2 0.102 4.062 3.960 -0.000 0.000 0.209 7 G HA3 0.102 4.062 3.960 -0.000 0.000 0.209 7 G C -0.424 174.417 174.900 -0.099 0.000 1.151 7 G CA 0.789 45.882 45.100 -0.012 0.000 0.824 7 G HN 0.670 nan 8.290 nan 0.000 0.543 8 Y N -2.212 118.014 120.300 -0.124 0.000 2.638 8 Y HA 0.807 5.356 4.550 -0.000 0.000 0.335 8 Y C -0.988 174.833 175.900 -0.131 0.000 1.155 8 Y CA -2.551 55.388 58.100 -0.269 0.000 1.046 8 Y CB 0.993 38.994 38.460 -0.765 0.000 1.303 8 Y HN -0.073 nan 8.280 nan 0.000 0.460 9 M N 1.178 120.869 119.600 0.151 0.000 2.484 9 M HA 0.697 5.177 4.480 -0.000 0.000 0.289 9 M C -0.708 175.335 176.300 -0.429 0.000 1.206 9 M CA -0.853 54.321 55.300 -0.210 0.000 0.892 9 M CB 3.074 35.460 32.600 -0.358 0.000 1.712 9 M HN 1.068 nan 8.290 nan 0.000 0.462 10 G N 1.524 109.583 108.800 -1.235 0.000 2.566 10 G HA2 0.808 4.768 3.960 -0.000 0.000 0.311 10 G HA3 0.808 4.768 3.960 -0.000 0.000 0.311 10 G C -1.873 172.328 174.900 -1.164 0.000 1.322 10 G CA -0.295 44.010 45.100 -1.325 0.000 0.969 10 G HN 0.486 nan 8.290 nan 0.000 0.490 11 F N 0.867 120.469 119.950 -0.580 0.000 2.508 11 F HA 0.674 5.201 4.527 -0.000 0.000 0.325 11 F C 0.521 176.051 175.800 -0.451 0.000 1.090 11 F CA -0.765 56.895 58.000 -0.568 0.000 0.945 11 F CB 2.812 41.296 39.000 -0.860 0.000 1.156 11 F HN 0.593 nan 8.300 nan 0.000 0.463 12 A N 3.067 125.782 122.820 -0.175 0.000 2.277 12 A HA 0.736 5.056 4.320 -0.000 0.000 0.318 12 A C -0.937 176.558 177.584 -0.149 0.000 1.339 12 A CA -0.594 51.361 52.037 -0.136 0.000 0.875 12 A CB 0.415 19.370 19.000 -0.075 0.000 1.158 12 A HN 0.771 nan 8.150 nan 0.000 0.514 13 V N 0.915 120.709 119.914 -0.201 0.000 2.960 13 V HA 0.745 4.865 4.120 -0.000 0.000 0.315 13 V C 0.895 176.959 176.094 -0.049 0.000 1.087 13 V CA 0.139 62.341 62.300 -0.165 0.000 0.982 13 V CB 1.553 33.108 31.823 -0.447 0.000 1.039 13 V HN 1.110 nan 8.190 nan 0.000 0.437 14 S N -0.126 115.588 115.700 0.023 0.000 2.446 14 S HA 0.042 4.512 4.470 -0.000 0.000 0.225 14 S C 0.563 175.199 174.600 0.059 0.000 1.016 14 S CA 1.065 59.287 58.200 0.037 0.000 0.943 14 S CB -0.213 63.013 63.200 0.044 0.000 0.786 14 S HN 0.936 nan 8.310 nan 0.000 0.508 15 D N 0.920 121.389 120.400 0.114 0.000 2.408 15 D HA 0.392 5.032 4.640 -0.000 0.000 0.261 15 D C 0.747 177.171 176.300 0.206 0.000 1.190 15 D CA -0.445 53.638 54.000 0.137 0.000 0.910 15 D CB 1.412 42.290 40.800 0.131 0.000 1.097 15 D HN -0.011 nan 8.370 nan 0.000 0.522 16 V N 2.820 122.813 119.914 0.132 0.000 2.515 16 V HA -0.163 3.957 4.120 -0.000 0.000 0.250 16 V C 2.417 178.637 176.094 0.211 0.000 1.058 16 V CA 2.052 64.443 62.300 0.151 0.000 1.064 16 V CB -0.443 31.430 31.823 0.083 0.000 0.675 16 V HN 0.604 nan 8.190 nan 0.000 0.461 17 A N 0.028 122.942 122.820 0.157 0.000 1.898 17 A HA -0.043 4.277 4.320 -0.000 0.000 0.216 17 A C 2.430 180.107 177.584 0.156 0.000 1.181 17 A CA 1.813 53.936 52.037 0.144 0.000 0.620 17 A CB -0.678 18.379 19.000 0.095 0.000 0.819 17 A HN 0.538 nan 8.150 nan 0.000 0.442 18 A N -1.478 121.428 122.820 0.145 0.000 1.902 18 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 18 A C 1.952 179.592 177.584 0.093 0.000 1.181 18 A CA 1.404 53.493 52.037 0.086 0.000 0.623 18 A CB -0.845 18.174 19.000 0.032 0.000 0.818 18 A HN 0.721 nan 8.150 nan 0.000 0.443 19 W N -0.192 121.117 121.300 0.015 0.000 2.358 19 W HA -0.078 4.582 4.660 -0.000 0.000 0.303 19 W C 2.605 179.125 176.519 0.002 0.000 1.208 19 W CA 1.776 59.116 57.345 -0.008 0.000 1.274 19 W CB -0.168 29.256 29.460 -0.061 0.000 1.138 19 W HN 0.320 nan 8.180 nan 0.000 0.515 20 R N 0.031 120.722 120.500 0.318 0.000 2.083 20 R HA -0.205 4.135 4.340 -0.000 0.000 0.237 20 R C 2.467 178.896 176.300 0.216 0.000 1.137 20 R CA 2.017 58.323 56.100 0.344 0.000 0.951 20 R CB -0.882 29.642 30.300 0.373 0.000 0.851 20 R HN 0.095 nan 8.270 nan 0.000 0.434 21 S N -0.383 115.415 115.700 0.163 0.000 2.368 21 S HA -0.182 4.288 4.470 -0.000 0.000 0.225 21 S C 1.744 176.384 174.600 0.067 0.000 1.030 21 S CA 1.273 59.537 58.200 0.107 0.000 0.999 21 S CB -0.448 62.804 63.200 0.087 0.000 0.844 21 S HN 0.465 nan 8.310 nan 0.000 0.459 22 F N 2.021 121.911 119.950 -0.099 0.000 2.075 22 F HA 0.042 4.569 4.527 0.000 0.000 0.297 22 F C 1.896 177.609 175.800 -0.146 0.000 1.113 22 F CA 1.571 59.464 58.000 -0.177 0.000 1.218 22 F CB -0.472 38.318 39.000 -0.351 0.000 0.984 22 F HN 0.193 nan 8.300 nan 0.000 0.472 23 L N -0.257 120.880 121.223 -0.143 0.000 2.046 23 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 23 L C 2.569 179.383 176.870 -0.093 0.000 1.077 23 L CA 1.940 56.650 54.840 -0.216 0.000 0.747 23 L CB -1.254 40.543 42.059 -0.436 0.000 0.896 23 L HN 0.364 nan 8.230 nan 0.000 0.432 24 T N -3.627 110.937 114.554 0.018 0.000 2.814 24 T HA -0.129 4.221 4.350 -0.000 0.000 0.254 24 T C 1.781 176.500 174.700 0.031 0.000 1.037 24 T CA 0.558 62.723 62.100 0.108 0.000 1.143 24 T CB -0.272 68.711 68.868 0.192 0.000 0.866 24 T HN 0.301 nan 8.240 nan 0.000 0.431 25 Q N 0.384 120.175 119.800 -0.015 0.000 2.187 25 Q HA 0.086 4.426 4.340 -0.000 0.000 0.199 25 Q C 2.379 178.315 176.000 -0.107 0.000 0.957 25 Q CA 0.684 56.463 55.803 -0.041 0.000 0.857 25 Q CB 0.081 28.806 28.738 -0.022 0.000 0.929 25 Q HN 0.376 nan 8.270 nan 0.000 0.453 26 K N 0.506 120.769 120.400 -0.228 0.000 2.121 26 K HA 0.091 4.411 4.320 -0.000 0.000 0.203 26 K C 2.011 178.399 176.600 -0.352 0.000 1.041 26 K CA 0.663 56.747 56.287 -0.339 0.000 0.969 26 K CB 0.055 32.193 32.500 -0.605 0.000 0.799 26 K HN 0.179 nan 8.250 nan 0.000 0.456 27 L N -0.107 120.883 121.223 -0.388 0.000 2.375 27 L HA 0.126 4.466 4.340 -0.000 0.000 0.215 27 L C 1.029 178.026 176.870 0.212 0.000 1.108 27 L CA 0.662 55.393 54.840 -0.183 0.000 0.830 27 L CB -0.282 41.700 42.059 -0.129 0.000 0.959 27 L HN 0.445 nan 8.230 nan 0.000 0.457 28 G N 0.651 109.544 108.800 0.156 0.000 2.137 28 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.237 28 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.237 28 G C -0.045 175.119 174.900 0.440 0.000 1.002 28 G CA -0.285 44.984 45.100 0.282 0.000 0.702 28 G HN 0.102 nan 8.290 nan 0.000 0.515 29 L N -0.105 121.332 121.223 0.357 0.000 2.472 29 L HA 0.636 4.976 4.340 -0.000 0.000 0.260 29 L C 1.105 178.203 176.870 0.380 0.000 1.209 29 L CA -0.065 54.998 54.840 0.371 0.000 0.817 29 L CB 0.826 43.039 42.059 0.258 0.000 1.106 29 L HN 0.381 nan 8.230 nan 0.000 0.479 30 M N 1.822 121.682 119.600 0.432 0.000 2.157 30 M HA 0.256 4.736 4.480 -0.000 0.000 0.354 30 M C -0.153 176.292 176.300 0.242 0.000 1.170 30 M CA -0.394 55.063 55.300 0.262 0.000 1.060 30 M CB 0.815 33.540 32.600 0.208 0.000 1.615 30 M HN 0.564 nan 8.290 nan 0.000 0.460 31 E N 3.438 123.715 120.200 0.127 0.000 2.324 31 E HA 0.241 4.591 4.350 -0.000 0.000 0.271 31 E C -0.258 176.265 176.600 -0.128 0.000 1.028 31 E CA 0.048 56.389 56.400 -0.098 0.000 0.890 31 E CB 0.834 30.511 29.700 -0.039 0.000 1.004 31 E HN 0.810 nan 8.360 nan 0.000 0.431 32 A N 4.143 126.820 122.820 -0.239 0.000 2.594 32 A HA 0.500 4.820 4.320 -0.000 0.000 0.287 32 A C 0.555 178.052 177.584 -0.146 0.000 1.227 32 A CA 0.386 52.352 52.037 -0.118 0.000 0.952 32 A CB 0.018 19.003 19.000 -0.026 0.000 1.161 32 A HN 0.878 nan 8.150 nan 0.000 0.524 33 G N -1.204 107.479 108.800 -0.195 0.000 2.661 33 G HA2 0.122 4.082 3.960 -0.000 0.000 0.685 33 G HA3 0.122 4.082 3.960 -0.000 0.000 0.685 33 G C -0.504 174.279 174.900 -0.195 0.000 1.298 33 G CA -0.396 44.609 45.100 -0.158 0.000 0.855 33 G HN 0.713 nan 8.290 nan 0.000 0.560 34 T N 1.067 115.532 114.554 -0.148 0.000 2.824 34 T HA 0.846 5.196 4.350 -0.000 0.000 0.282 34 T C 0.599 175.216 174.700 -0.139 0.000 0.993 34 T CA 0.377 62.389 62.100 -0.147 0.000 0.967 34 T CB 1.693 70.498 68.868 -0.104 0.000 0.960 34 T HN 1.561 nan 8.240 nan 0.000 0.441 35 T N -1.623 112.829 114.554 -0.169 0.000 2.645 35 T HA 0.399 4.749 4.350 -0.000 0.000 0.273 35 T C 0.509 175.113 174.700 -0.160 0.000 0.960 35 T CA -0.668 61.334 62.100 -0.163 0.000 1.051 35 T CB 1.089 69.834 68.868 -0.205 0.000 1.366 35 T HN 0.447 nan 8.240 nan 0.000 0.536 36 D N -0.336 119.971 120.400 -0.155 0.000 2.371 36 D HA -0.061 4.579 4.640 -0.000 0.000 0.221 36 D C 1.122 177.313 176.300 -0.182 0.000 0.986 36 D CA 0.441 54.356 54.000 -0.141 0.000 0.899 36 D CB -0.440 40.289 40.800 -0.119 0.000 0.902 36 D HN 0.446 nan 8.370 nan 0.000 0.530 37 N N 0.301 118.847 118.700 -0.256 0.000 2.412 37 N HA 0.163 4.903 4.740 -0.000 0.000 0.184 37 N C 0.722 176.053 175.510 -0.298 0.000 1.101 37 N CA 0.882 53.723 53.050 -0.348 0.000 0.881 37 N CB 0.695 38.830 38.487 -0.587 0.000 0.969 37 N HN 0.391 nan 8.380 nan 0.000 0.459 38 G N -0.390 108.275 108.800 -0.226 0.000 2.466 38 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.316 38 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.316 38 G C -1.527 173.274 174.900 -0.166 0.000 1.270 38 G CA -0.679 44.327 45.100 -0.156 0.000 0.982 38 G HN 0.205 nan 8.290 nan 0.000 0.506 39 D N 0.704 121.052 120.400 -0.087 0.000 2.383 39 D HA 0.524 5.164 4.640 -0.000 0.000 0.252 39 D C 0.682 176.871 176.300 -0.185 0.000 1.166 39 D CA 0.327 54.253 54.000 -0.123 0.000 0.879 39 D CB 0.740 41.575 40.800 0.059 0.000 1.164 39 D HN 0.527 nan 8.370 nan 0.000 0.462 40 L N 2.886 123.875 121.223 -0.390 0.000 2.322 40 L HA 0.546 4.886 4.340 -0.000 0.000 0.279 40 L C -0.523 176.035 176.870 -0.519 0.000 1.036 40 L CA -0.825 53.850 54.840 -0.275 0.000 0.807 40 L CB 0.823 42.757 42.059 -0.209 0.000 1.226 40 L HN 0.220 nan 8.230 nan 0.000 0.433 41 F N 0.904 120.962 119.950 0.181 0.000 2.565 41 F HA 0.604 5.131 4.527 -0.000 0.000 0.313 41 F C 0.076 175.982 175.800 0.178 0.000 1.091 41 F CA -0.690 57.414 58.000 0.173 0.000 0.915 41 F CB 1.965 41.066 39.000 0.169 0.000 1.208 41 F HN 0.298 nan 8.300 nan 0.000 0.453 42 R N 2.506 123.193 120.500 0.312 0.000 2.832 42 R HA 0.707 5.047 4.340 -0.000 0.000 0.271 42 R C 0.212 176.583 176.300 0.118 0.000 0.996 42 R CA -0.774 55.447 56.100 0.202 0.000 0.977 42 R CB 2.203 32.648 30.300 0.242 0.000 1.168 42 R HN 0.842 nan 8.270 nan 0.000 0.482 43 I N -3.346 117.076 120.570 -0.248 0.000 4.541 43 I HA 0.346 4.516 4.170 -0.000 0.000 0.337 43 I C -0.571 174.955 176.117 -0.985 0.000 1.338 43 I CA -0.337 60.505 61.300 -0.763 0.000 1.244 43 I CB 0.594 38.027 38.000 -0.945 0.000 1.417 43 I HN 0.521 nan 8.210 nan 0.000 0.501 44 D N 0.609 120.640 120.400 -0.616 0.000 3.557 44 D HA 0.127 4.767 4.640 -0.000 0.000 0.331 44 D C 0.836 177.009 176.300 -0.211 0.000 1.442 44 D CA 0.492 54.238 54.000 -0.424 0.000 0.971 44 D CB 0.138 40.790 40.800 -0.247 0.000 1.423 44 D HN -0.101 nan 8.370 nan 0.000 0.604 45 S N -1.474 114.094 115.700 -0.219 0.000 2.453 45 S HA 0.013 4.483 4.470 -0.000 0.000 0.231 45 S C 0.894 175.294 174.600 -0.334 0.000 1.005 45 S CA 0.048 58.023 58.200 -0.374 0.000 0.949 45 S CB -0.420 62.278 63.200 -0.836 0.000 0.774 45 S HN 0.362 nan 8.310 nan 0.000 0.510 46 R N 1.338 121.703 120.500 -0.225 0.000 2.679 46 R HA 0.363 4.703 4.340 -0.000 0.000 0.268 46 R C 1.690 177.936 176.300 -0.091 0.000 1.044 46 R CA 0.503 56.502 56.100 -0.168 0.000 1.105 46 R CB -0.202 29.994 30.300 -0.173 0.000 0.989 46 R HN 0.355 nan 8.270 nan 0.000 0.447 47 A N 3.648 126.446 122.820 -0.038 0.000 1.986 47 A HA -0.112 4.208 4.320 -0.000 0.000 0.220 47 A C 0.379 178.100 177.584 0.229 0.000 1.171 47 A CA 1.640 53.733 52.037 0.093 0.000 0.640 47 A CB -0.274 18.823 19.000 0.161 0.000 0.811 47 A HN 0.778 nan 8.150 nan 0.000 0.451 48 W N -4.517 116.759 121.300 -0.039 0.000 3.298 48 W HA 0.651 5.311 4.660 -0.000 0.000 0.302 48 W C -0.597 175.930 176.519 0.013 0.000 1.255 48 W CA -0.753 56.582 57.345 -0.017 0.000 1.196 48 W CB 0.412 29.842 29.460 -0.049 0.000 1.364 48 W HN -0.167 nan 8.180 nan 0.000 0.566 49 R N 0.885 121.416 120.500 0.051 0.000 2.470 49 R HA 0.419 4.759 4.340 -0.000 0.000 0.210 49 R C 0.100 176.484 176.300 0.140 0.000 0.873 49 R CA 0.212 56.246 56.100 -0.111 0.000 1.015 49 R CB 1.120 31.386 30.300 -0.057 0.000 1.348 49 R HN 0.493 nan 8.270 nan 0.000 0.650 50 I N 0.975 121.798 120.570 0.421 0.000 2.498 50 I HA 0.455 4.625 4.170 -0.000 0.000 0.290 50 I C -0.738 175.730 176.117 0.584 0.000 1.032 50 I CA -0.995 60.579 61.300 0.458 0.000 1.073 50 I CB 2.205 40.408 38.000 0.339 0.000 1.251 50 I HN -0.091 nan 8.210 nan 0.000 0.426 51 A N 6.161 129.214 122.820 0.390 0.000 2.342 51 A HA 0.827 5.147 4.320 -0.000 0.000 0.323 51 A C -0.974 176.661 177.584 0.084 0.000 1.125 51 A CA -0.516 51.597 52.037 0.128 0.000 0.785 51 A CB 1.540 20.432 19.000 -0.180 0.000 1.221 51 A HN 0.421 nan 8.150 nan 0.000 0.463 52 V N 3.300 123.277 119.914 0.105 0.000 2.409 52 V HA 0.411 4.531 4.120 -0.000 0.000 0.291 52 V C -0.294 175.774 176.094 -0.043 0.000 1.020 52 V CA -0.329 61.962 62.300 -0.015 0.000 0.848 52 V CB 1.154 33.016 31.823 0.064 0.000 0.990 52 V HN 1.021 nan 8.190 nan 0.000 0.430 53 Q N 2.618 122.359 119.800 -0.098 0.000 2.387 53 Q HA 0.524 4.864 4.340 -0.000 0.000 0.273 53 Q C -0.839 175.112 176.000 -0.081 0.000 1.089 53 Q CA -0.959 54.802 55.803 -0.069 0.000 0.824 53 Q CB 2.255 30.966 28.738 -0.044 0.000 1.367 53 Q HN 0.534 nan 8.270 nan 0.000 0.443 54 Q N 0.684 120.453 119.800 -0.051 0.000 2.313 54 Q HA 0.504 4.844 4.340 -0.000 0.000 0.266 54 Q C -0.718 175.258 176.000 -0.040 0.000 0.989 54 Q CA 0.355 56.133 55.803 -0.041 0.000 0.890 54 Q CB 1.106 29.832 28.738 -0.021 0.000 1.200 54 Q HN 0.856 nan 8.270 nan 0.000 0.396 55 G N 2.550 111.327 108.800 -0.039 0.000 2.601 55 G HA2 0.252 4.212 3.960 -0.000 0.000 0.291 55 G HA3 0.252 4.212 3.960 -0.000 0.000 0.291 55 G C -0.345 174.544 174.900 -0.018 0.000 1.456 55 G CA -0.497 44.586 45.100 -0.029 0.000 0.804 55 G HN 0.495 nan 8.290 nan 0.000 0.499 56 E N 0.156 120.351 120.200 -0.009 0.000 2.318 56 E HA -0.038 4.312 4.350 -0.000 0.000 0.193 56 E C 2.717 179.321 176.600 0.007 0.000 0.998 56 E CA 1.164 57.565 56.400 0.002 0.000 0.859 56 E CB -0.072 29.630 29.700 0.004 0.000 0.812 56 E HN 0.612 nan 8.360 nan 0.000 0.492 57 V N -0.358 119.557 119.914 0.002 0.000 2.626 57 V HA -0.102 4.017 4.120 -0.000 0.000 0.252 57 V C 0.334 176.443 176.094 0.025 0.000 1.067 57 V CA 1.025 63.331 62.300 0.010 0.000 1.081 57 V CB -0.613 31.211 31.823 0.002 0.000 0.686 57 V HN 0.019 nan 8.190 nan 0.000 0.468 58 D N 1.444 121.856 120.400 0.021 0.000 2.737 58 D HA -0.138 4.502 4.640 -0.000 0.000 0.238 58 D C -0.181 176.175 176.300 0.094 0.000 1.157 58 D CA 1.611 55.646 54.000 0.058 0.000 0.694 58 D CB -0.963 39.887 40.800 0.083 0.000 1.021 58 D HN 0.870 nan 8.370 nan 0.000 0.420 59 D N -0.856 119.587 120.400 0.072 0.000 2.779 59 D HA 0.257 4.897 4.640 -0.000 0.000 0.331 59 D C -1.053 175.263 176.300 0.027 0.000 1.331 59 D CA -0.698 53.364 54.000 0.103 0.000 0.866 59 D CB 0.726 41.549 40.800 0.040 0.000 1.409 59 D HN 0.026 nan 8.370 nan 0.000 0.486 60 L N 1.394 122.549 121.223 -0.113 0.000 2.462 60 L HA 0.499 4.839 4.340 -0.000 0.000 0.272 60 L C 0.898 177.532 176.870 -0.394 0.000 1.166 60 L CA 0.640 55.148 54.840 -0.552 0.000 0.880 60 L CB 0.580 42.265 42.059 -0.624 0.000 1.142 60 L HN 0.520 nan 8.230 nan 0.000 0.473 61 A N 5.635 128.169 122.820 -0.477 0.000 1.956 61 A HA 0.333 4.653 4.320 -0.000 0.000 0.212 61 A C 0.190 177.741 177.584 -0.055 0.000 1.188 61 A CA 0.958 52.869 52.037 -0.211 0.000 0.675 61 A CB -0.242 18.689 19.000 -0.116 0.000 0.845 61 A HN 0.818 nan 8.150 nan 0.000 0.455 62 F N -4.597 115.213 119.950 -0.233 0.000 2.744 62 F HA 0.735 5.262 4.527 -0.000 0.000 0.311 62 F C -0.811 174.901 175.800 -0.146 0.000 1.144 62 F CA -1.159 56.756 58.000 -0.142 0.000 0.938 62 F CB 0.769 39.737 39.000 -0.053 0.000 1.292 62 F HN 0.192 nan 8.300 nan 0.000 0.444 63 A N 0.670 123.566 122.820 0.127 0.000 2.449 63 A HA 0.878 5.198 4.320 -0.000 0.000 0.302 63 A C -0.730 176.833 177.584 -0.036 0.000 1.048 63 A CA -0.470 51.563 52.037 -0.006 0.000 0.708 63 A CB 1.411 20.402 19.000 -0.014 0.000 1.274 63 A HN 1.767 nan 8.150 nan 0.000 0.410 64 G N 0.518 109.123 108.800 -0.325 0.000 2.478 64 G HA2 0.569 4.529 3.960 -0.000 0.000 0.317 64 G HA3 0.569 4.529 3.960 -0.000 0.000 0.317 64 G C -1.360 173.248 174.900 -0.488 0.000 1.259 64 G CA -0.248 44.500 45.100 -0.587 0.000 0.933 64 G HN 0.459 nan 8.290 nan 0.000 0.478 65 Y N 0.516 120.829 120.300 0.022 0.000 2.342 65 Y HA 0.411 4.961 4.550 -0.000 0.000 0.334 65 Y C 0.646 176.368 175.900 -0.298 0.000 1.067 65 Y CA -0.823 57.261 58.100 -0.027 0.000 1.128 65 Y CB 1.992 40.504 38.460 0.085 0.000 1.200 65 Y HN 0.573 nan 8.280 nan 0.000 0.464 66 E N 2.970 123.017 120.200 -0.256 0.000 2.175 66 E HA 0.581 4.931 4.350 -0.000 0.000 0.278 66 E C -1.224 175.190 176.600 -0.310 0.000 0.969 66 E CA -0.799 55.213 56.400 -0.646 0.000 0.796 66 E CB 1.068 30.491 29.700 -0.461 0.000 1.104 66 E HN 0.528 nan 8.360 nan 0.000 0.395 67 V N 0.993 120.734 119.914 -0.289 0.000 2.994 67 V HA 0.659 4.779 4.120 -0.000 0.000 0.318 67 V C 0.910 176.952 176.094 -0.086 0.000 1.085 67 V CA 0.028 62.244 62.300 -0.141 0.000 0.998 67 V CB 1.248 33.012 31.823 -0.099 0.000 1.063 67 V HN 0.825 nan 8.190 nan 0.000 0.447 68 A N 1.327 124.106 122.820 -0.069 0.000 1.969 68 A HA 0.197 4.517 4.320 -0.000 0.000 0.218 68 A C 0.751 178.331 177.584 -0.007 0.000 1.169 68 A CA 1.841 53.859 52.037 -0.032 0.000 0.635 68 A CB -0.856 18.117 19.000 -0.044 0.000 0.810 68 A HN 1.275 nan 8.150 nan 0.000 0.445 69 D N -5.071 115.267 120.400 -0.102 0.000 2.851 69 D HA 0.479 5.119 4.640 -0.000 0.000 0.339 69 D C 0.542 176.404 176.300 -0.730 0.000 1.347 69 D CA 0.040 53.872 54.000 -0.280 0.000 0.888 69 D CB 0.426 41.117 40.800 -0.181 0.000 1.431 69 D HN 0.076 nan 8.370 nan 0.000 0.509 70 A N -0.138 122.058 122.820 -1.039 0.000 1.972 70 A HA 0.203 4.523 4.320 -0.000 0.000 0.219 70 A C 2.099 179.442 177.584 -0.402 0.000 1.169 70 A CA 2.691 54.159 52.037 -0.947 0.000 0.635 70 A CB -1.292 17.359 19.000 -0.582 0.000 0.810 70 A HN 0.752 nan 8.150 nan 0.000 0.446 71 A N -0.409 122.243 122.820 -0.279 0.000 1.898 71 A HA 0.146 4.466 4.320 -0.000 0.000 0.216 71 A C 2.415 179.907 177.584 -0.153 0.000 1.181 71 A CA 1.832 53.769 52.037 -0.167 0.000 0.620 71 A CB -1.375 17.550 19.000 -0.126 0.000 0.819 71 A HN 0.714 nan 8.150 nan 0.000 0.442 72 G N -0.263 108.435 108.800 -0.171 0.000 2.422 72 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.218 72 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.218 72 G C 1.484 176.315 174.900 -0.115 0.000 1.146 72 G CA 1.235 46.255 45.100 -0.135 0.000 0.769 72 G HN 0.442 nan 8.290 nan 0.000 0.547 73 L N 1.317 122.462 121.223 -0.129 0.000 2.017 73 L HA 0.157 4.497 4.340 -0.000 0.000 0.208 73 L C 3.113 179.957 176.870 -0.042 0.000 1.073 73 L CA 2.085 56.901 54.840 -0.041 0.000 0.745 73 L CB -0.758 41.318 42.059 0.028 0.000 0.894 73 L HN 0.239 nan 8.230 nan 0.000 0.432 74 A N -1.233 121.544 122.820 -0.072 0.000 1.883 74 A HA -0.284 4.036 4.320 -0.000 0.000 0.217 74 A C 2.201 179.745 177.584 -0.066 0.000 1.186 74 A CA 1.931 53.933 52.037 -0.058 0.000 0.624 74 A CB -0.636 18.325 19.000 -0.066 0.000 0.822 74 A HN 0.636 nan 8.150 nan 0.000 0.444 75 Q N -1.417 118.335 119.800 -0.080 0.000 2.045 75 Q HA -0.213 4.127 4.340 -0.000 0.000 0.206 75 Q C 2.272 178.213 176.000 -0.097 0.000 0.991 75 Q CA 1.788 57.539 55.803 -0.086 0.000 0.851 75 Q CB -0.305 28.376 28.738 -0.094 0.000 0.911 75 Q HN 0.563 nan 8.270 nan 0.000 0.418 76 M N -0.173 119.367 119.600 -0.101 0.000 2.108 76 M HA -0.138 4.342 4.480 -0.000 0.000 0.261 76 M C 2.299 178.514 176.300 -0.141 0.000 1.066 76 M CA 1.573 56.798 55.300 -0.125 0.000 1.107 76 M CB -1.400 31.140 32.600 -0.100 0.000 1.356 76 M HN 0.252 nan 8.290 nan 0.000 0.406 77 A N 0.065 122.828 122.820 -0.095 0.000 1.908 77 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 77 A C 2.014 179.539 177.584 -0.099 0.000 1.181 77 A CA 2.355 54.338 52.037 -0.090 0.000 0.627 77 A CB -1.026 17.953 19.000 -0.034 0.000 0.818 77 A HN 0.500 nan 8.150 nan 0.000 0.445 78 D N -0.863 119.486 120.400 -0.085 0.000 2.117 78 D HA -0.158 4.482 4.640 -0.000 0.000 0.198 78 D C 1.971 178.214 176.300 -0.096 0.000 0.982 78 D CA 1.631 55.585 54.000 -0.078 0.000 0.828 78 D CB -0.125 40.635 40.800 -0.067 0.000 0.967 78 D HN 0.446 nan 8.370 nan 0.000 0.464 79 K N -0.473 119.857 120.400 -0.118 0.000 2.057 79 K HA -0.093 4.227 4.320 -0.000 0.000 0.207 79 K C 2.213 178.720 176.600 -0.155 0.000 1.049 79 K CA 0.870 57.076 56.287 -0.134 0.000 0.931 79 K CB -0.091 32.316 32.500 -0.155 0.000 0.714 79 K HN 0.204 nan 8.250 nan 0.000 0.440 80 L N 0.601 121.705 121.223 -0.197 0.000 2.056 80 L HA -0.174 4.165 4.340 -0.000 0.000 0.207 80 L C 2.335 179.124 176.870 -0.134 0.000 1.078 80 L CA 1.308 56.015 54.840 -0.222 0.000 0.749 80 L CB -0.243 41.592 42.059 -0.373 0.000 0.901 80 L HN 0.104 nan 8.230 nan 0.000 0.433 81 K N -0.500 119.834 120.400 -0.109 0.000 2.026 81 K HA -0.174 4.146 4.320 -0.000 0.000 0.208 81 K C 2.108 178.672 176.600 -0.059 0.000 1.048 81 K CA 1.006 57.251 56.287 -0.069 0.000 0.929 81 K CB -0.115 32.351 32.500 -0.055 0.000 0.713 81 K HN 0.225 nan 8.250 nan 0.000 0.439 82 Q N -0.244 119.517 119.800 -0.065 0.000 2.364 82 Q HA -0.063 4.276 4.340 -0.000 0.000 0.209 82 Q C 1.560 177.528 176.000 -0.053 0.000 0.977 82 Q CA 0.972 56.742 55.803 -0.055 0.000 0.885 82 Q CB 0.089 28.791 28.738 -0.059 0.000 0.941 82 Q HN 0.301 nan 8.270 nan 0.000 0.464 83 A N -0.842 121.942 122.820 -0.060 0.000 2.308 83 A HA 0.406 4.726 4.320 -0.000 0.000 0.217 83 A C 1.348 178.915 177.584 -0.029 0.000 1.216 83 A CA 0.714 52.723 52.037 -0.046 0.000 0.864 83 A CB 0.130 19.097 19.000 -0.055 0.000 0.902 83 A HN 0.335 nan 8.150 nan 0.000 0.499 84 G N -0.408 108.372 108.800 -0.032 0.000 2.137 84 G HA2 -0.176 3.783 3.960 -0.000 0.000 0.237 84 G HA3 -0.176 3.783 3.960 -0.000 0.000 0.237 84 G C -0.080 174.810 174.900 -0.018 0.000 1.002 84 G CA 0.188 45.273 45.100 -0.024 0.000 0.702 84 G HN 0.312 nan 8.290 nan 0.000 0.515 85 I N 1.067 121.626 120.570 -0.019 0.000 2.396 85 I HA 0.565 4.735 4.170 -0.000 0.000 0.292 85 I C 1.070 177.188 176.117 0.002 0.000 0.999 85 I CA -0.781 60.519 61.300 0.001 0.000 1.310 85 I CB 1.098 39.106 38.000 0.014 0.000 1.404 85 I HN 0.356 nan 8.210 nan 0.000 0.496 86 A N 7.322 130.160 122.820 0.031 0.000 2.438 86 A HA 0.452 4.772 4.320 -0.000 0.000 0.280 86 A C -0.068 177.569 177.584 0.089 0.000 1.160 86 A CA -0.211 51.852 52.037 0.043 0.000 0.821 86 A CB -0.206 18.819 19.000 0.041 0.000 1.101 86 A HN 0.477 nan 8.150 nan 0.000 0.515 87 V N 2.955 122.905 119.914 0.061 0.000 2.581 87 V HA 0.566 4.686 4.120 -0.000 0.000 0.303 87 V C 0.323 176.473 176.094 0.093 0.000 1.041 87 V CA -0.389 61.969 62.300 0.096 0.000 0.907 87 V CB 1.937 33.767 31.823 0.012 0.000 0.994 87 V HN 0.841 nan 8.190 nan 0.000 0.442 88 T N 2.183 116.814 114.554 0.129 0.000 2.812 88 T HA 0.318 4.668 4.350 -0.000 0.000 0.282 88 T C 0.011 174.771 174.700 0.100 0.000 0.990 88 T CA -0.352 61.803 62.100 0.092 0.000 0.960 88 T CB 1.316 70.231 68.868 0.079 0.000 0.948 88 T HN 0.689 nan 8.240 nan 0.000 0.438 89 T N 3.259 117.858 114.554 0.076 0.000 2.752 89 T HA 0.350 4.700 4.350 -0.000 0.000 0.295 89 T C 1.134 175.877 174.700 0.071 0.000 0.923 89 T CA -0.502 61.647 62.100 0.081 0.000 1.112 89 T CB 0.329 69.235 68.868 0.064 0.000 0.884 89 T HN 0.753 nan 8.240 nan 0.000 0.525 90 G N 3.776 112.627 108.800 0.084 0.000 2.321 90 G HA2 0.144 4.104 3.960 -0.000 0.000 0.237 90 G HA3 0.144 4.104 3.960 -0.000 0.000 0.237 90 G C 0.306 175.230 174.900 0.040 0.000 1.282 90 G CA -0.615 44.519 45.100 0.057 0.000 0.886 90 G HN 0.828 nan 8.290 nan 0.000 0.528 91 D N 1.368 121.779 120.400 0.018 0.000 2.354 91 D HA 0.290 4.930 4.640 -0.000 0.000 0.247 91 D C 1.482 177.784 176.300 0.003 0.000 1.138 91 D CA 0.030 54.037 54.000 0.011 0.000 0.958 91 D CB 1.330 42.130 40.800 0.001 0.000 1.144 91 D HN 0.322 nan 8.370 nan 0.000 0.458 92 A N 1.704 124.526 122.820 0.003 0.000 1.958 92 A HA -0.247 4.073 4.320 -0.000 0.000 0.221 92 A C 2.304 179.878 177.584 -0.018 0.000 1.178 92 A CA 2.543 54.578 52.037 -0.003 0.000 0.642 92 A CB -0.984 18.015 19.000 -0.001 0.000 0.816 92 A HN 0.663 nan 8.150 nan 0.000 0.453 93 S N -0.965 114.721 115.700 -0.024 0.000 2.368 93 S HA -0.150 4.320 4.470 -0.000 0.000 0.225 93 S C 1.926 176.492 174.600 -0.056 0.000 1.030 93 S CA 1.587 59.764 58.200 -0.039 0.000 0.999 93 S CB -0.423 62.754 63.200 -0.039 0.000 0.844 93 S HN 0.512 nan 8.310 nan 0.000 0.459 94 L N 1.863 123.054 121.223 -0.053 0.000 2.056 94 L HA 0.206 4.546 4.340 -0.000 0.000 0.207 94 L C 2.573 179.403 176.870 -0.067 0.000 1.078 94 L CA 2.037 56.832 54.840 -0.075 0.000 0.749 94 L CB -1.327 40.695 42.059 -0.063 0.000 0.901 94 L HN 0.339 nan 8.230 nan 0.000 0.433 95 A N -0.411 122.389 122.820 -0.034 0.000 1.940 95 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 95 A C 2.438 179.999 177.584 -0.039 0.000 1.176 95 A CA 1.921 53.945 52.037 -0.023 0.000 0.631 95 A CB -0.553 18.442 19.000 -0.009 0.000 0.814 95 A HN 0.511 nan 8.150 nan 0.000 0.446 96 R N -1.233 119.240 120.500 -0.045 0.000 2.075 96 R HA -0.070 4.270 4.340 -0.000 0.000 0.232 96 R C 2.526 178.780 176.300 -0.078 0.000 1.126 96 R CA 1.348 57.418 56.100 -0.050 0.000 0.963 96 R CB -0.291 29.982 30.300 -0.045 0.000 0.858 96 R HN 0.585 nan 8.270 nan 0.000 0.435 97 R N 0.677 121.113 120.500 -0.107 0.000 2.096 97 R HA -0.079 4.261 4.340 -0.000 0.000 0.235 97 R C 1.776 177.948 176.300 -0.213 0.000 1.127 97 R CA 1.260 57.260 56.100 -0.166 0.000 0.968 97 R CB 0.130 30.320 30.300 -0.182 0.000 0.861 97 R HN 0.024 nan 8.270 nan 0.000 0.440 98 R N -0.691 119.720 120.500 -0.149 0.000 2.240 98 R HA 0.079 4.419 4.340 -0.000 0.000 0.203 98 R C 0.997 177.365 176.300 0.114 0.000 1.011 98 R CA 0.871 56.927 56.100 -0.074 0.000 1.007 98 R CB -0.002 30.237 30.300 -0.102 0.000 0.911 98 R HN 0.519 nan 8.270 nan 0.000 0.468 99 G N 1.452 110.270 108.800 0.031 0.000 2.198 99 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.257 99 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.257 99 G C 0.226 175.143 174.900 0.029 0.000 1.042 99 G CA 0.488 45.625 45.100 0.063 0.000 0.791 99 G HN 0.309 nan 8.290 nan 0.000 0.502 100 V N -4.259 115.649 119.914 -0.009 0.000 3.103 100 V HA 0.903 5.023 4.120 -0.000 0.000 0.318 100 V C 1.175 177.219 176.094 -0.082 0.000 1.114 100 V CA 0.426 62.710 62.300 -0.027 0.000 1.020 100 V CB 1.410 33.238 31.823 0.007 0.000 1.085 100 V HN 0.145 nan 8.190 nan 0.000 0.446 101 T N 1.032 115.455 114.554 -0.218 0.000 2.894 101 T HA 0.383 4.733 4.350 -0.000 0.000 0.258 101 T C 0.701 175.218 174.700 -0.304 0.000 1.043 101 T CA 1.275 63.176 62.100 -0.330 0.000 1.141 101 T CB -0.121 68.409 68.868 -0.562 0.000 0.873 101 T HN 1.335 nan 8.240 nan 0.000 0.449 102 G N 0.664 109.224 108.800 -0.399 0.000 2.733 102 G HA2 0.642 4.602 3.960 -0.000 0.000 0.297 102 G HA3 0.642 4.602 3.960 -0.000 0.000 0.297 102 G C -1.866 173.123 174.900 0.148 0.000 1.422 102 G CA -0.881 44.215 45.100 -0.006 0.000 0.942 102 G HN 0.480 nan 8.290 nan 0.000 0.510 103 L N -0.168 121.170 121.223 0.192 0.000 2.622 103 L HA 0.905 5.245 4.340 -0.000 0.000 0.258 103 L C -1.251 175.744 176.870 0.209 0.000 0.996 103 L CA -1.394 53.595 54.840 0.248 0.000 0.858 103 L CB 2.281 44.496 42.059 0.261 0.000 1.449 103 L HN 0.744 nan 8.230 nan 0.000 0.411 104 I N -0.404 120.315 120.570 0.248 0.000 2.689 104 I HA 0.857 5.027 4.170 -0.000 0.000 0.299 104 I C -0.433 175.880 176.117 0.328 0.000 1.059 104 I CA -0.396 61.053 61.300 0.248 0.000 1.055 104 I CB 2.320 40.456 38.000 0.227 0.000 1.243 104 I HN 0.810 nan 8.210 nan 0.000 0.425 105 T N 1.797 116.527 114.554 0.294 0.000 2.908 105 T HA 0.871 5.221 4.350 -0.000 0.000 0.290 105 T C -0.634 174.296 174.700 0.384 0.000 1.034 105 T CA -0.503 61.735 62.100 0.230 0.000 1.010 105 T CB 1.963 70.880 68.868 0.081 0.000 1.068 105 T HN 0.916 nan 8.240 nan 0.000 0.481 106 F N -1.429 118.579 119.950 0.098 0.000 3.332 106 F HA 0.875 5.402 4.527 -0.000 0.000 0.327 106 F C -1.636 174.216 175.800 0.087 0.000 1.128 106 F CA -1.525 56.525 58.000 0.083 0.000 0.854 106 F CB 0.595 39.657 39.000 0.103 0.000 1.500 106 F HN 0.929 nan 8.300 nan 0.000 0.485 107 A N 0.399 123.293 122.820 0.124 0.000 2.515 107 A HA 0.666 4.985 4.320 -0.000 0.000 0.296 107 A C -1.457 176.105 177.584 -0.035 0.000 1.094 107 A CA -0.233 51.787 52.037 -0.029 0.000 0.718 107 A CB 1.139 20.122 19.000 -0.029 0.000 1.307 107 A HN 1.014 nan 8.150 nan 0.000 0.408 108 D N 0.595 120.914 120.400 -0.134 0.000 2.377 108 D HA 0.303 4.943 4.640 -0.000 0.000 0.245 108 D C -2.023 173.909 176.300 -0.614 0.000 1.196 108 D CA -1.638 52.059 54.000 -0.505 0.000 0.962 108 D CB 0.030 40.763 40.800 -0.112 0.000 1.127 108 D HN 0.085 nan 8.370 nan 0.000 0.471 109 P HA -0.067 nan 4.420 nan 0.000 0.222 109 P C 0.032 176.718 177.300 -1.023 0.000 1.142 109 P CA 1.117 63.603 63.100 -1.022 0.000 0.788 109 P CB -0.118 30.803 31.700 -1.298 0.000 0.767 110 F N -2.682 117.192 119.950 -0.125 0.000 2.735 110 F HA 0.492 5.019 4.527 -0.000 0.000 0.304 110 F C 1.567 177.346 175.800 -0.036 0.000 1.119 110 F CA 0.027 57.994 58.000 -0.055 0.000 1.280 110 F CB -0.145 38.844 39.000 -0.018 0.000 0.994 110 F HN -0.077 nan 8.300 nan 0.000 0.520 111 G N 0.846 109.654 108.800 0.014 0.000 2.157 111 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.239 111 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.239 111 G C -0.194 174.723 174.900 0.028 0.000 0.982 111 G CA -0.191 44.921 45.100 0.019 0.000 0.650 111 G HN 0.284 nan 8.290 nan 0.000 0.527 112 L N 2.148 123.401 121.223 0.050 0.000 2.313 112 L HA 0.659 4.999 4.340 -0.000 0.000 0.282 112 L C -2.050 174.831 176.870 0.017 0.000 1.092 112 L CA -2.258 52.611 54.840 0.047 0.000 0.831 112 L CB 0.590 42.711 42.059 0.102 0.000 1.159 112 L HN -0.106 nan 8.230 nan 0.000 0.442 113 P HA 0.224 nan 4.420 nan 0.000 0.271 113 P C -1.073 176.205 177.300 -0.036 0.000 1.226 113 P CA 0.235 63.320 63.100 -0.024 0.000 0.765 113 P CB 0.602 32.321 31.700 0.030 0.000 0.835 114 L N 3.281 124.360 121.223 -0.240 0.000 2.341 114 L HA 0.558 4.898 4.340 -0.000 0.000 0.267 114 L C 0.323 176.954 176.870 -0.398 0.000 1.009 114 L CA -0.694 53.972 54.840 -0.290 0.000 0.819 114 L CB 2.266 44.074 42.059 -0.419 0.000 1.323 114 L HN 0.279 nan 8.230 nan 0.000 0.425 115 E N 2.489 122.651 120.200 -0.064 0.000 2.314 115 E HA 0.578 4.928 4.350 -0.000 0.000 0.272 115 E C -1.378 175.405 176.600 0.304 0.000 0.884 115 E CA -0.596 55.882 56.400 0.128 0.000 0.753 115 E CB 3.306 33.134 29.700 0.213 0.000 1.213 115 E HN 0.372 nan 8.360 nan 0.000 0.432 116 I N 3.263 124.082 120.570 0.415 0.000 2.406 116 I HA 0.413 4.583 4.170 -0.000 0.000 0.290 116 I C -1.004 175.307 176.117 0.323 0.000 0.999 116 I CA -0.877 60.636 61.300 0.354 0.000 1.124 116 I CB 0.772 38.984 38.000 0.353 0.000 1.289 116 I HN 0.569 nan 8.210 nan 0.000 0.441 117 Y N 6.102 126.504 120.300 0.170 0.000 2.677 117 Y HA 0.772 5.322 4.550 -0.000 0.000 0.334 117 Y C -1.509 174.524 175.900 0.222 0.000 1.154 117 Y CA -1.393 56.817 58.100 0.183 0.000 1.070 117 Y CB 1.257 39.812 38.460 0.158 0.000 1.294 117 Y HN 0.492 nan 8.280 nan 0.000 0.475 118 Y N -1.282 119.104 120.300 0.144 0.000 2.588 118 Y HA 0.709 5.259 4.550 -0.000 0.000 0.343 118 Y C 0.160 176.208 175.900 0.247 0.000 1.065 118 Y CA -1.886 56.247 58.100 0.056 0.000 1.038 118 Y CB 1.662 40.123 38.460 0.002 0.000 1.297 118 Y HN 1.455 nan 8.280 nan 0.000 0.467 119 G N 0.685 109.550 108.800 0.108 0.000 2.324 119 G HA2 0.154 4.114 3.960 -0.000 0.000 0.292 119 G HA3 0.154 4.114 3.960 -0.000 0.000 0.292 119 G C 0.113 175.046 174.900 0.055 0.000 1.079 119 G CA 0.036 45.143 45.100 0.012 0.000 1.026 119 G HN 1.472 nan 8.290 nan 0.000 0.506 120 A N -0.080 122.850 122.820 0.182 0.000 2.327 120 A HA 0.788 5.108 4.320 -0.000 0.000 0.255 120 A C 1.004 178.619 177.584 0.051 0.000 1.099 120 A CA 0.650 52.749 52.037 0.104 0.000 0.801 120 A CB 0.521 19.596 19.000 0.126 0.000 1.062 120 A HN 1.267 nan 8.150 nan 0.000 0.496 121 S N 0.930 116.642 115.700 0.019 0.000 2.499 121 S HA 0.370 4.840 4.470 -0.000 0.000 0.279 121 S C -0.305 174.288 174.600 -0.013 0.000 1.219 121 S CA -0.554 57.660 58.200 0.023 0.000 1.062 121 S CB 0.698 63.923 63.200 0.043 0.000 0.978 121 S HN 0.635 nan 8.310 nan 0.000 0.489 122 E N 1.523 121.716 120.200 -0.011 0.000 2.222 122 E HA 0.413 4.763 4.350 -0.000 0.000 0.272 122 E C -0.333 176.216 176.600 -0.085 0.000 0.982 122 E CA -0.630 55.700 56.400 -0.117 0.000 0.842 122 E CB 1.872 31.532 29.700 -0.067 0.000 1.144 122 E HN 0.474 nan 8.360 nan 0.000 0.397 123 V N -0.249 119.553 119.914 -0.187 0.000 2.575 123 V HA 0.236 4.356 4.120 -0.000 0.000 0.281 123 V C 0.335 176.400 176.094 -0.048 0.000 1.087 123 V CA -0.477 61.790 62.300 -0.055 0.000 1.193 123 V CB -0.808 31.010 31.823 -0.008 0.000 1.426 123 V HN 0.503 nan 8.190 nan 0.000 0.623 124 F N 1.995 121.981 119.950 0.061 0.000 2.269 124 F HA -0.049 4.478 4.527 -0.000 0.000 0.301 124 F C 2.528 178.364 175.800 0.060 0.000 1.082 124 F CA 1.865 59.903 58.000 0.063 0.000 1.360 124 F CB 0.088 39.120 39.000 0.053 0.000 1.041 124 F HN 0.559 nan 8.300 nan 0.000 0.512 125 E N 1.151 121.478 120.200 0.212 0.000 2.418 125 E HA -0.144 4.206 4.350 -0.000 0.000 0.197 125 E C 0.016 176.677 176.600 0.101 0.000 1.026 125 E CA 0.765 57.247 56.400 0.137 0.000 0.862 125 E CB -0.405 29.358 29.700 0.104 0.000 0.799 125 E HN 0.323 nan 8.360 nan 0.000 0.518 126 K N 2.764 123.221 120.400 0.095 0.000 2.606 126 K HA 0.300 4.619 4.320 -0.000 0.000 0.196 126 K C -2.499 174.158 176.600 0.095 0.000 1.048 126 K CA -1.993 54.339 56.287 0.074 0.000 1.017 126 K CB 1.464 33.997 32.500 0.055 0.000 1.413 126 K HN 0.051 nan 8.250 nan 0.000 0.568 127 P HA -0.148 nan 4.420 nan 0.000 0.262 127 P C -0.256 177.133 177.300 0.149 0.000 1.182 127 P CA -0.100 63.087 63.100 0.144 0.000 0.761 127 P CB 0.340 32.114 31.700 0.124 0.000 0.795 128 F N 5.038 125.026 119.950 0.063 0.000 2.602 128 F HA 0.169 4.696 4.527 -0.000 0.000 0.385 128 F C -0.302 175.549 175.800 0.085 0.000 1.063 128 F CA -0.035 58.009 58.000 0.073 0.000 1.233 128 F CB 0.106 39.158 39.000 0.086 0.000 1.067 128 F HN 0.189 nan 8.300 nan 0.000 0.564 129 L N 10.038 130.822 121.223 -0.732 0.000 2.406 129 L HA 0.561 4.901 4.340 -0.000 0.000 0.270 129 L C -2.499 173.892 176.870 -0.798 0.000 0.982 129 L CA -2.288 52.196 54.840 -0.593 0.000 0.843 129 L CB 1.234 43.149 42.059 -0.240 0.000 1.225 129 L HN 0.416 nan 8.230 nan 0.000 0.412 130 P HA 0.160 nan 4.420 nan 0.000 0.272 130 P C 0.508 177.752 177.300 -0.094 0.000 1.223 130 P CA -0.109 62.800 63.100 -0.317 0.000 0.784 130 P CB 1.010 32.732 31.700 0.036 0.000 0.923 131 G N 0.540 109.364 108.800 0.039 0.000 2.744 131 G HA2 0.290 4.250 3.960 -0.000 0.000 0.211 131 G HA3 0.290 4.250 3.960 -0.000 0.000 0.211 131 G C 0.440 175.357 174.900 0.028 0.000 1.143 131 G CA 0.610 45.737 45.100 0.044 0.000 0.788 131 G HN 0.866 nan 8.290 nan 0.000 0.534 132 A N -1.198 121.646 122.820 0.040 0.000 2.593 132 A HA 0.783 5.103 4.320 -0.000 0.000 0.290 132 A C -0.307 177.278 177.584 0.001 0.000 1.126 132 A CA -0.102 51.938 52.037 0.006 0.000 0.695 132 A CB 0.551 19.557 19.000 0.010 0.000 1.290 132 A HN 0.990 nan 8.150 nan 0.000 0.414 133 A N 0.560 123.345 122.820 -0.059 0.000 2.541 133 A HA 0.513 4.833 4.320 -0.000 0.000 0.293 133 A C -0.404 177.167 177.584 -0.022 0.000 1.307 133 A CA 0.203 52.189 52.037 -0.085 0.000 0.978 133 A CB -1.101 17.766 19.000 -0.222 0.000 1.111 133 A HN 1.375 nan 8.150 nan 0.000 0.535 134 V N 3.209 123.139 119.914 0.028 0.000 2.623 134 V HA 0.206 4.326 4.120 -0.000 0.000 0.304 134 V C 1.270 177.382 176.094 0.028 0.000 1.054 134 V CA 0.170 62.484 62.300 0.024 0.000 0.882 134 V CB 1.673 33.499 31.823 0.005 0.000 1.002 134 V HN 1.075 nan 8.190 nan 0.000 0.424 135 S N 2.848 118.549 115.700 0.003 0.000 2.423 135 S HA 0.260 4.730 4.470 -0.000 0.000 0.231 135 S C 0.812 175.448 174.600 0.060 0.000 1.014 135 S CA 0.783 59.003 58.200 0.033 0.000 0.965 135 S CB 0.094 63.308 63.200 0.024 0.000 0.785 135 S HN 1.847 nan 8.310 nan 0.000 0.495 136 G N -0.600 108.183 108.800 -0.027 0.000 2.340 136 G HA2 0.418 4.378 3.960 -0.000 0.000 0.300 136 G HA3 0.418 4.378 3.960 -0.000 0.000 0.300 136 G C -1.504 173.271 174.900 -0.209 0.000 1.488 136 G CA -1.137 43.970 45.100 0.011 0.000 0.878 136 G HN 0.157 nan 8.290 nan 0.000 0.618 137 F N -0.537 119.401 119.950 -0.020 0.000 2.492 137 F HA 0.698 5.225 4.527 0.000 0.000 0.327 137 F C 0.313 176.080 175.800 -0.056 0.000 1.079 137 F CA -0.854 57.109 58.000 -0.062 0.000 0.967 137 F CB 2.137 41.067 39.000 -0.117 0.000 1.169 137 F HN 0.283 nan 8.300 nan 0.000 0.472 138 L N 2.579 123.883 121.223 0.136 0.000 2.261 138 L HA 0.379 4.719 4.340 -0.000 0.000 0.289 138 L C 0.603 177.507 176.870 0.057 0.000 1.059 138 L CA 0.307 55.190 54.840 0.071 0.000 0.816 138 L CB 0.620 42.702 42.059 0.038 0.000 1.191 138 L HN 0.933 nan 8.230 nan 0.000 0.431 139 T N -0.329 114.248 114.554 0.037 0.000 2.964 139 T HA 0.674 5.024 4.350 -0.000 0.000 0.161 139 T C 1.040 175.749 174.700 0.016 0.000 0.859 139 T CA 0.281 62.390 62.100 0.016 0.000 1.015 139 T CB -0.616 68.245 68.868 -0.012 0.000 2.138 139 T HN 0.714 nan 8.240 nan 0.000 0.367 140 G N 2.594 111.404 108.800 0.016 0.000 2.596 140 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.295 140 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.295 140 G C 0.795 175.706 174.900 0.019 0.000 1.240 140 G CA 1.121 46.236 45.100 0.025 0.000 0.985 140 G HN 1.198 nan 8.290 nan 0.000 0.555 141 E N 0.503 120.712 120.200 0.016 0.000 2.409 141 E HA -0.067 4.283 4.350 -0.000 0.000 0.198 141 E C 2.061 178.662 176.600 0.002 0.000 1.024 141 E CA 1.434 57.837 56.400 0.007 0.000 0.861 141 E CB -0.164 29.537 29.700 0.002 0.000 0.788 141 E HN 0.708 nan 8.360 nan 0.000 0.521 142 Q N 0.801 120.604 119.800 0.005 0.000 2.403 142 Q HA 0.155 4.495 4.340 -0.000 0.000 0.203 142 Q C 0.795 176.806 176.000 0.019 0.000 0.932 142 Q CA 0.213 56.020 55.803 0.007 0.000 0.945 142 Q CB 0.635 29.374 28.738 0.002 0.000 1.045 142 Q HN 0.419 nan 8.270 nan 0.000 0.511 143 G N 1.061 109.872 108.800 0.017 0.000 2.645 143 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.239 143 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.239 143 G C 0.215 175.126 174.900 0.019 0.000 1.331 143 G CA -0.104 45.010 45.100 0.022 0.000 0.890 143 G HN 0.238 nan 8.290 nan 0.000 0.572 144 L N 0.855 122.092 121.223 0.024 0.000 2.017 144 L HA 0.436 4.776 4.340 -0.000 0.000 0.208 144 L C 1.919 178.816 176.870 0.045 0.000 1.073 144 L CA 3.725 58.581 54.840 0.027 0.000 0.745 144 L CB -0.887 41.195 42.059 0.038 0.000 0.894 144 L HN 2.419 nan 8.230 nan 0.000 0.432 145 G N -2.547 106.285 108.800 0.053 0.000 2.553 145 G HA2 0.154 4.114 3.960 -0.000 0.000 0.106 145 G HA3 0.154 4.114 3.960 -0.000 0.000 0.106 145 G C -1.117 173.818 174.900 0.059 0.000 1.126 145 G CA -0.124 44.978 45.100 0.003 0.000 1.075 145 G HN 0.773 nan 8.290 nan 0.000 0.472 146 H N -1.210 117.913 119.070 0.088 0.000 2.990 146 H HA 0.755 5.311 4.556 -0.000 0.000 0.336 146 H C -1.507 173.920 175.328 0.165 0.000 1.306 146 H CA -0.741 55.318 56.048 0.018 0.000 1.118 146 H CB 2.126 31.828 29.762 -0.099 0.000 1.856 146 H HN 1.320 nan 8.280 nan 0.000 0.538 147 F N -0.778 119.371 119.950 0.331 0.000 2.631 147 F HA 0.590 5.117 4.527 -0.000 0.000 0.308 147 F C -2.099 173.715 175.800 0.023 0.000 1.097 147 F CA -1.237 56.867 58.000 0.174 0.000 0.952 147 F CB 1.076 40.183 39.000 0.177 0.000 1.307 147 F HN 0.312 nan 8.300 nan 0.000 0.450 148 V N 2.866 122.933 119.914 0.255 0.000 2.350 148 V HA 0.530 4.650 4.120 -0.000 0.000 0.276 148 V C -0.190 176.055 176.094 0.251 0.000 1.028 148 V CA -0.547 61.835 62.300 0.137 0.000 0.860 148 V CB 0.990 32.901 31.823 0.147 0.000 0.990 148 V HN 0.778 nan 8.190 nan 0.000 0.453 149 R N 4.156 124.757 120.500 0.167 0.000 2.234 149 R HA 0.409 4.749 4.340 -0.000 0.000 0.324 149 R C -0.710 175.603 176.300 0.021 0.000 1.054 149 R CA -0.028 56.161 56.100 0.148 0.000 0.912 149 R CB 0.221 30.603 30.300 0.137 0.000 1.030 149 R HN 0.730 nan 8.270 nan 0.000 0.455 150 C N 5.693 125.023 119.300 0.049 0.000 2.435 150 C HA 0.623 5.083 4.460 -0.000 0.000 0.375 150 C C -0.038 174.899 174.990 -0.087 0.000 1.281 150 C CA -0.569 58.441 59.018 -0.012 0.000 1.963 150 C CB -0.065 27.730 27.740 0.091 0.000 2.490 150 C HN 0.668 nan 8.230 nan 0.000 0.557 151 V N 2.407 122.200 119.914 -0.200 0.000 3.078 151 V HA 0.652 4.772 4.120 -0.000 0.000 0.311 151 V C -2.260 173.579 176.094 -0.425 0.000 1.138 151 V CA -1.498 60.550 62.300 -0.420 0.000 1.007 151 V CB 1.890 33.436 31.823 -0.462 0.000 1.045 151 V HN 0.584 nan 8.190 nan 0.000 0.432 152 P HA 0.145 nan 4.420 nan 0.000 0.230 152 P C -0.249 176.903 177.300 -0.247 0.000 1.168 152 P CA 1.004 63.904 63.100 -0.334 0.000 0.793 152 P CB 0.407 31.942 31.700 -0.275 0.000 0.851 153 D N -0.810 119.389 120.400 -0.335 0.000 2.402 153 D HA 0.200 4.839 4.640 -0.000 0.000 0.252 153 D C 0.656 176.950 176.300 -0.011 0.000 1.294 153 D CA -0.417 53.542 54.000 -0.069 0.000 0.948 153 D CB 1.197 42.061 40.800 0.107 0.000 1.202 153 D HN -0.319 nan 8.370 nan 0.000 0.561 154 S N 2.046 117.740 115.700 -0.010 0.000 2.402 154 S HA -0.111 4.359 4.470 -0.000 0.000 0.229 154 S C 1.192 175.785 174.600 -0.011 0.000 1.021 154 S CA 0.773 58.981 58.200 0.014 0.000 0.974 154 S CB 0.149 63.411 63.200 0.105 0.000 0.800 154 S HN 0.557 nan 8.310 nan 0.000 0.484 155 D N 1.000 121.405 120.400 0.008 0.000 2.149 155 D HA -0.061 4.579 4.640 -0.000 0.000 0.201 155 D C 1.895 178.217 176.300 0.037 0.000 0.972 155 D CA 0.821 54.809 54.000 -0.021 0.000 0.835 155 D CB -0.138 40.662 40.800 0.001 0.000 0.966 155 D HN 0.361 nan 8.370 nan 0.000 0.476 156 K N 0.922 121.393 120.400 0.117 0.000 2.057 156 K HA -0.055 4.264 4.320 -0.000 0.000 0.206 156 K C 2.052 178.773 176.600 0.202 0.000 1.050 156 K CA 1.051 57.429 56.287 0.152 0.000 0.935 156 K CB 0.057 32.698 32.500 0.234 0.000 0.715 156 K HN -0.024 nan 8.250 nan 0.000 0.439 157 A N 1.436 124.454 122.820 0.329 0.000 1.902 157 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 157 A C 2.117 179.897 177.584 0.326 0.000 1.181 157 A CA 1.106 53.399 52.037 0.427 0.000 0.623 157 A CB -0.610 18.649 19.000 0.431 0.000 0.818 157 A HN 0.322 nan 8.150 nan 0.000 0.443 158 L N -0.791 120.494 121.223 0.104 0.000 2.012 158 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 158 L C 3.143 180.036 176.870 0.038 0.000 1.073 158 L CA 1.244 56.075 54.840 -0.016 0.000 0.748 158 L CB -0.546 41.362 42.059 -0.252 0.000 0.891 158 L HN 0.477 nan 8.230 nan 0.000 0.431 159 A N -0.351 122.494 122.820 0.042 0.000 1.908 159 A HA -0.299 4.021 4.320 -0.000 0.000 0.218 159 A C 2.122 179.737 177.584 0.052 0.000 1.181 159 A CA 1.839 53.895 52.037 0.031 0.000 0.627 159 A CB -0.853 18.165 19.000 0.030 0.000 0.818 159 A HN 0.441 nan 8.150 nan 0.000 0.445 160 F N -0.785 119.125 119.950 -0.067 0.000 2.084 160 F HA -0.148 4.379 4.527 -0.000 0.000 0.296 160 F C 2.120 177.823 175.800 -0.162 0.000 1.111 160 F CA 1.721 59.627 58.000 -0.158 0.000 1.224 160 F CB -0.516 38.325 39.000 -0.266 0.000 0.991 160 F HN 0.273 nan 8.300 nan 0.000 0.471 161 Y N 0.583 120.865 120.300 -0.030 0.000 2.293 161 Y HA -0.161 4.389 4.550 -0.000 0.000 0.291 161 Y C 2.805 178.667 175.900 -0.063 0.000 1.137 161 Y CA 1.849 59.867 58.100 -0.136 0.000 1.202 161 Y CB -1.014 37.359 38.460 -0.145 0.000 0.990 161 Y HN 0.276 nan 8.280 nan 0.000 0.537 162 T N -3.834 110.753 114.554 0.056 0.000 2.925 162 T HA -0.048 4.302 4.350 -0.000 0.000 0.245 162 T C 1.480 176.143 174.700 -0.061 0.000 1.025 162 T CA 0.994 63.102 62.100 0.014 0.000 1.149 162 T CB -0.381 68.481 68.868 -0.010 0.000 0.866 162 T HN 0.049 nan 8.240 nan 0.000 0.437 163 D N 1.256 121.609 120.400 -0.079 0.000 2.117 163 D HA 0.007 4.647 4.640 -0.000 0.000 0.198 163 D C 2.297 178.507 176.300 -0.152 0.000 0.982 163 D CA 0.870 54.813 54.000 -0.096 0.000 0.828 163 D CB -0.156 40.604 40.800 -0.068 0.000 0.967 163 D HN 0.350 nan 8.370 nan 0.000 0.464 164 V N 0.668 120.436 119.914 -0.244 0.000 2.436 164 V HA -0.019 4.101 4.120 -0.000 0.000 0.240 164 V C 2.459 178.329 176.094 -0.373 0.000 1.040 164 V CA 0.595 62.693 62.300 -0.336 0.000 1.052 164 V CB -0.236 31.304 31.823 -0.472 0.000 0.707 164 V HN 0.102 nan 8.190 nan 0.000 0.469 165 L N 0.600 121.558 121.223 -0.440 0.000 2.478 165 L HA 0.229 4.569 4.340 -0.000 0.000 0.223 165 L C 1.799 178.535 176.870 -0.222 0.000 1.140 165 L CA 1.044 55.713 54.840 -0.285 0.000 0.842 165 L CB -0.503 41.471 42.059 -0.142 0.000 0.953 165 L HN 0.656 nan 8.230 nan 0.000 0.452 166 G N -0.310 108.390 108.800 -0.166 0.000 2.143 166 G HA2 -0.296 3.663 3.960 -0.000 0.000 0.249 166 G HA3 -0.296 3.663 3.960 -0.000 0.000 0.249 166 G C 0.151 174.921 174.900 -0.217 0.000 0.981 166 G CA -0.384 44.600 45.100 -0.194 0.000 0.665 166 G HN 0.154 nan 8.290 nan 0.000 0.528 167 F N 0.948 120.783 119.950 -0.192 0.000 2.496 167 F HA 0.492 5.019 4.527 -0.000 0.000 0.344 167 F C 1.038 176.686 175.800 -0.253 0.000 1.155 167 F CA 0.248 58.116 58.000 -0.220 0.000 1.302 167 F CB 0.717 39.605 39.000 -0.186 0.000 1.159 167 F HN 0.014 nan 8.300 nan 0.000 0.595 168 Q N 2.278 121.932 119.800 -0.244 0.000 2.309 168 Q HA 0.371 4.711 4.340 -0.000 0.000 0.264 168 Q C -0.984 174.788 176.000 -0.380 0.000 1.008 168 Q CA -1.224 54.362 55.803 -0.360 0.000 0.853 168 Q CB 2.449 30.868 28.738 -0.532 0.000 1.314 168 Q HN 0.527 nan 8.270 nan 0.000 0.448 169 L N 1.106 122.262 121.223 -0.111 0.000 2.410 169 L HA 0.110 4.450 4.340 -0.000 0.000 0.273 169 L C 0.669 177.658 176.870 0.198 0.000 1.152 169 L CA 0.937 55.803 54.840 0.044 0.000 0.855 169 L CB 0.686 42.815 42.059 0.116 0.000 1.129 169 L HN 0.598 nan 8.230 nan 0.000 0.463 170 S N 2.007 117.855 115.700 0.248 0.000 2.438 170 S HA 0.194 4.664 4.470 -0.000 0.000 0.220 170 S C -0.502 174.478 174.600 0.632 0.000 1.045 170 S CA 0.660 59.067 58.200 0.346 0.000 0.940 170 S CB -0.033 63.032 63.200 -0.225 0.000 0.863 170 S HN 0.935 nan 8.310 nan 0.000 0.539 171 D N -1.293 119.389 120.400 0.469 0.000 2.738 171 D HA 0.521 5.161 4.640 -0.000 0.000 0.308 171 D C -1.486 175.077 176.300 0.437 0.000 1.311 171 D CA -0.675 53.600 54.000 0.458 0.000 0.799 171 D CB 1.074 42.207 40.800 0.554 0.000 1.332 171 D HN 0.009 nan 8.370 nan 0.000 0.441 172 V N -0.170 119.952 119.914 0.346 0.000 2.789 172 V HA 0.571 4.691 4.120 -0.000 0.000 0.311 172 V C -0.568 175.676 176.094 0.249 0.000 1.073 172 V CA -0.683 61.754 62.300 0.229 0.000 0.921 172 V CB 1.789 33.637 31.823 0.042 0.000 1.009 172 V HN 0.572 nan 8.190 nan 0.000 0.426 173 I N 2.543 123.249 120.570 0.227 0.000 2.418 173 I HA 0.383 4.553 4.170 -0.000 0.000 0.287 173 I C -0.900 175.267 176.117 0.083 0.000 1.008 173 I CA -0.512 60.904 61.300 0.193 0.000 1.104 173 I CB 1.982 40.107 38.000 0.208 0.000 1.264 173 I HN 0.526 nan 8.210 nan 0.000 0.438 174 D N 8.038 128.478 120.400 0.066 0.000 2.422 174 D HA 0.213 4.853 4.640 -0.000 0.000 0.227 174 D C 0.012 176.347 176.300 0.058 0.000 1.190 174 D CA -0.143 53.876 54.000 0.031 0.000 0.905 174 D CB 0.844 41.660 40.800 0.026 0.000 1.034 174 D HN 0.205 nan 8.370 nan 0.000 0.507 175 M N 2.103 121.749 119.600 0.076 0.000 2.266 175 M HA 0.066 4.546 4.480 -0.000 0.000 0.340 175 M C 0.485 176.824 176.300 0.066 0.000 1.486 175 M CA 0.029 55.387 55.300 0.095 0.000 1.209 175 M CB -0.044 32.672 32.600 0.194 0.000 1.714 175 M HN -0.118 nan 8.290 nan 0.000 0.459 176 K N 4.529 124.953 120.400 0.040 0.000 2.292 176 K HA 0.273 4.593 4.320 -0.000 0.000 0.290 176 K C 0.300 176.906 176.600 0.011 0.000 1.083 176 K CA 0.219 56.522 56.287 0.027 0.000 0.918 176 K CB 0.444 32.958 32.500 0.023 0.000 1.089 176 K HN 0.640 nan 8.250 nan 0.000 0.473 177 M N 2.404 122.012 119.600 0.013 0.000 2.859 177 M HA 0.175 4.655 4.480 -0.000 0.000 0.297 177 M C 0.224 176.522 176.300 -0.004 0.000 1.268 177 M CA -0.281 55.013 55.300 -0.010 0.000 1.003 177 M CB 0.854 33.451 32.600 -0.006 0.000 1.308 177 M HN 0.902 nan 8.290 nan 0.000 0.502 178 G N -0.128 108.673 108.800 0.002 0.000 2.347 178 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.477 178 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.477 178 G C -2.946 171.959 174.900 0.009 0.000 1.349 178 G CA -1.201 43.901 45.100 0.004 0.000 1.000 178 G HN 0.091 nan 8.290 nan 0.000 0.605 179 P HA 0.075 nan 4.420 nan 0.000 0.216 179 P C 0.933 178.241 177.300 0.013 0.000 1.153 179 P CA 1.504 64.610 63.100 0.011 0.000 0.848 179 P CB 0.255 31.960 31.700 0.010 0.000 0.787 180 D N -1.385 119.023 120.400 0.013 0.000 2.349 180 D HA 0.073 4.713 4.640 -0.000 0.000 0.214 180 D C -0.466 175.845 176.300 0.018 0.000 1.063 180 D CA 0.265 54.274 54.000 0.015 0.000 0.847 180 D CB 0.294 41.102 40.800 0.014 0.000 0.933 180 D HN -0.105 nan 8.370 nan 0.000 0.513 181 V N 0.316 120.242 119.914 0.020 0.000 2.525 181 V HA 0.417 4.537 4.120 -0.000 0.000 0.299 181 V C -0.239 175.874 176.094 0.032 0.000 1.034 181 V CA -0.648 61.668 62.300 0.027 0.000 0.863 181 V CB 2.118 33.958 31.823 0.029 0.000 0.999 181 V HN -0.149 nan 8.190 nan 0.000 0.423 182 T N 4.167 118.742 114.554 0.035 0.000 2.881 182 T HA 0.593 4.943 4.350 -0.000 0.000 0.291 182 T C -0.706 174.018 174.700 0.040 0.000 0.990 182 T CA -0.408 61.714 62.100 0.038 0.000 0.976 182 T CB 1.747 70.632 68.868 0.028 0.000 0.970 182 T HN 0.325 nan 8.240 nan 0.000 0.438 183 V N 6.691 126.641 119.914 0.059 0.000 2.409 183 V HA 0.471 4.591 4.120 -0.000 0.000 0.291 183 V C -2.195 173.884 176.094 -0.025 0.000 1.020 183 V CA -2.164 60.161 62.300 0.041 0.000 0.848 183 V CB 1.837 33.741 31.823 0.135 0.000 0.990 183 V HN 0.666 nan 8.190 nan 0.000 0.430 184 P HA 0.396 nan 4.420 nan 0.000 0.281 184 P C -0.861 176.133 177.300 -0.510 0.000 1.252 184 P CA -0.186 62.723 63.100 -0.319 0.000 0.778 184 P CB 1.655 33.098 31.700 -0.429 0.000 0.895 185 A N 4.209 126.760 122.820 -0.448 0.000 2.288 185 A HA 0.580 4.900 4.320 -0.000 0.000 0.320 185 A C -1.142 176.058 177.584 -0.640 0.000 1.217 185 A CA -0.572 51.151 52.037 -0.523 0.000 0.840 185 A CB 0.330 19.166 19.000 -0.273 0.000 1.179 185 A HN 0.450 nan 8.150 nan 0.000 0.504 186 Y N 1.239 121.251 120.300 -0.480 0.000 2.328 186 Y HA 0.544 5.094 4.550 -0.000 0.000 0.337 186 Y C -0.618 174.898 175.900 -0.640 0.000 1.008 186 Y CA -0.350 57.547 58.100 -0.338 0.000 1.129 186 Y CB 1.263 39.598 38.460 -0.209 0.000 1.185 186 Y HN 0.561 nan 8.280 nan 0.000 0.476 187 F N 4.165 124.092 119.950 -0.037 0.000 2.427 187 F HA 0.595 5.122 4.527 0.000 0.000 0.346 187 F C -0.489 175.251 175.800 -0.101 0.000 1.120 187 F CA -0.847 57.036 58.000 -0.195 0.000 1.033 187 F CB 0.852 39.663 39.000 -0.316 0.000 1.126 187 F HN 0.177 nan 8.300 nan 0.000 0.462 188 L N 4.184 125.399 121.223 -0.012 0.000 2.354 188 L HA 0.590 4.930 4.340 -0.000 0.000 0.269 188 L C -0.381 176.551 176.870 0.103 0.000 1.005 188 L CA -0.968 53.862 54.840 -0.016 0.000 0.819 188 L CB 2.015 44.006 42.059 -0.114 0.000 1.311 188 L HN 0.625 nan 8.230 nan 0.000 0.423 189 H N 0.267 119.378 119.070 0.069 0.000 2.731 189 H HA 0.461 5.017 4.556 -0.000 0.000 0.368 189 H C -0.331 175.008 175.328 0.018 0.000 1.168 189 H CA -0.986 55.081 56.048 0.031 0.000 1.181 189 H CB 2.173 31.839 29.762 -0.160 0.000 1.743 189 H HN 0.852 nan 8.280 nan 0.000 0.547 190 C N 1.127 120.464 119.300 0.062 0.000 3.657 190 C HA 0.398 4.858 4.460 -0.000 0.000 0.291 190 C C -0.206 174.745 174.990 -0.064 0.000 1.572 190 C CA 0.005 58.914 59.018 -0.182 0.000 1.818 190 C CB -1.707 25.703 27.740 -0.550 0.000 2.903 190 C HN 0.931 nan 8.230 nan 0.000 0.632 191 N N -0.197 118.521 118.700 0.031 0.000 3.496 191 N HA 0.153 4.893 4.740 -0.000 0.000 0.331 191 N C 0.121 175.596 175.510 -0.059 0.000 1.532 191 N CA -0.506 52.535 53.050 -0.015 0.000 0.863 191 N CB 0.076 38.547 38.487 -0.026 0.000 1.927 191 N HN 0.017 nan 8.380 nan 0.000 0.529 192 E N -0.590 119.563 120.200 -0.078 0.000 2.204 192 E HA -0.110 4.240 4.350 -0.000 0.000 0.195 192 E C 0.125 176.645 176.600 -0.134 0.000 0.990 192 E CA 0.532 56.859 56.400 -0.123 0.000 0.821 192 E CB 0.035 29.689 29.700 -0.076 0.000 0.750 192 E HN 0.277 nan 8.360 nan 0.000 0.477 193 R N 1.317 121.777 120.500 -0.067 0.000 2.538 193 R HA -0.097 4.243 4.340 -0.000 0.000 0.282 193 R C 1.477 177.743 176.300 -0.057 0.000 1.009 193 R CA 0.000 56.081 56.100 -0.033 0.000 1.063 193 R CB 0.288 30.596 30.300 0.013 0.000 0.945 193 R HN 0.256 nan 8.270 nan 0.000 0.414 194 H N 4.087 123.075 119.070 -0.137 0.000 2.292 194 H HA -0.203 4.353 4.556 -0.000 0.000 0.292 194 H C -0.261 175.098 175.328 0.052 0.000 1.100 194 H CA 2.343 58.288 56.048 -0.171 0.000 1.238 194 H CB 0.218 29.919 29.762 -0.100 0.000 1.355 194 H HN 0.736 nan 8.280 nan 0.000 0.484 195 H N -3.177 115.925 119.070 0.053 0.000 2.954 195 H HA 0.246 4.802 4.556 -0.000 0.000 0.361 195 H C -0.351 175.055 175.328 0.129 0.000 1.122 195 H CA -0.192 55.881 56.048 0.043 0.000 1.217 195 H CB 1.425 31.230 29.762 0.073 0.000 1.776 195 H HN -0.073 nan 8.280 nan 0.000 0.533 196 T N 2.350 117.011 114.554 0.178 0.000 3.015 196 T HA 0.130 4.480 4.350 -0.000 0.000 0.250 196 T C 0.177 174.860 174.700 -0.029 0.000 1.057 196 T CA 0.230 62.420 62.100 0.150 0.000 1.066 196 T CB 0.030 69.058 68.868 0.268 0.000 0.959 196 T HN 0.430 nan 8.240 nan 0.000 0.488 197 L N 0.925 122.077 121.223 -0.119 0.000 2.472 197 L HA 0.793 5.133 4.340 -0.000 0.000 0.260 197 L C -1.835 174.836 176.870 -0.331 0.000 0.963 197 L CA -0.804 53.777 54.840 -0.432 0.000 0.829 197 L CB 1.623 43.149 42.059 -0.888 0.000 1.348 197 L HN -0.014 nan 8.230 nan 0.000 0.408 198 A N 5.019 127.618 122.820 -0.369 0.000 2.401 198 A HA 0.907 5.227 4.320 -0.000 0.000 0.310 198 A C -1.321 175.996 177.584 -0.444 0.000 1.075 198 A CA -0.483 51.222 52.037 -0.552 0.000 0.746 198 A CB 1.287 19.805 19.000 -0.803 0.000 1.277 198 A HN 0.653 nan 8.150 nan 0.000 0.425 199 I N 0.838 121.147 120.570 -0.436 0.000 2.498 199 I HA 0.678 4.848 4.170 -0.000 0.000 0.290 199 I C 0.042 175.967 176.117 -0.320 0.000 1.032 199 I CA -0.300 60.830 61.300 -0.283 0.000 1.073 199 I CB 2.178 40.077 38.000 -0.168 0.000 1.251 199 I HN 0.856 nan 8.210 nan 0.000 0.426 200 A N 4.160 126.730 122.820 -0.417 0.000 2.566 200 A HA 0.785 5.105 4.320 -0.000 0.000 0.297 200 A C -0.710 176.520 177.584 -0.590 0.000 1.059 200 A CA -0.568 51.057 52.037 -0.686 0.000 0.691 200 A CB 1.579 19.691 19.000 -1.480 0.000 1.282 200 A HN 0.786 nan 8.150 nan 0.000 0.401 201 A N 1.813 124.377 122.820 -0.426 0.000 3.118 201 A HA 0.583 4.903 4.320 -0.000 0.000 0.256 201 A C -0.697 176.833 177.584 -0.090 0.000 1.667 201 A CA -0.047 51.858 52.037 -0.221 0.000 1.338 201 A CB -1.083 17.848 19.000 -0.115 0.000 1.127 201 A HN 0.549 nan 8.150 nan 0.000 0.634 202 F N 1.326 121.251 119.950 -0.043 0.000 2.396 202 F HA 0.371 4.898 4.527 -0.000 0.000 0.343 202 F C -1.583 174.208 175.800 -0.015 0.000 1.104 202 F CA -2.730 55.253 58.000 -0.029 0.000 1.161 202 F CB 0.873 39.858 39.000 -0.024 0.000 1.146 202 F HN 0.275 nan 8.300 nan 0.000 0.522 203 P HA 0.205 nan 4.420 nan 0.000 0.225 203 P C -0.741 176.618 177.300 0.098 0.000 1.813 203 P CA 0.353 63.515 63.100 0.103 0.000 1.013 203 P CB 0.033 31.774 31.700 0.069 0.000 1.961 204 L N 2.796 124.094 121.223 0.125 0.000 2.334 204 L HA 0.405 4.745 4.340 -0.000 0.000 0.272 204 L C -1.166 175.757 176.870 0.089 0.000 1.020 204 L CA -2.185 52.725 54.840 0.117 0.000 0.812 204 L CB 1.675 43.841 42.059 0.179 0.000 1.264 204 L HN -0.071 nan 8.230 nan 0.000 0.439 205 P HA 0.088 nan 4.420 nan 0.000 0.249 205 P C -0.578 176.762 177.300 0.068 0.000 1.229 205 P CA 0.582 63.719 63.100 0.061 0.000 0.788 205 P CB 0.170 31.902 31.700 0.053 0.000 1.072 206 K N -0.735 119.718 120.400 0.088 0.000 2.350 206 K HA 0.365 4.685 4.320 -0.000 0.000 0.241 206 K C 1.055 177.706 176.600 0.085 0.000 0.994 206 K CA -0.803 55.538 56.287 0.090 0.000 0.839 206 K CB 1.419 33.988 32.500 0.116 0.000 1.244 206 K HN -0.239 nan 8.250 nan 0.000 0.443 207 R N 0.205 120.741 120.500 0.060 0.000 2.148 207 R HA 0.096 4.436 4.340 -0.000 0.000 0.223 207 R C 0.897 177.231 176.300 0.056 0.000 1.088 207 R CA 0.995 57.119 56.100 0.039 0.000 0.985 207 R CB -0.246 30.046 30.300 -0.013 0.000 0.880 207 R HN 0.547 nan 8.270 nan 0.000 0.451 208 I N -4.291 116.330 120.570 0.085 0.000 2.730 208 I HA 0.223 4.393 4.170 -0.000 0.000 0.298 208 I C 0.931 177.199 176.117 0.252 0.000 1.089 208 I CA -0.929 60.460 61.300 0.149 0.000 1.041 208 I CB 1.968 40.005 38.000 0.062 0.000 1.235 208 I HN -0.109 nan 8.210 nan 0.000 0.423 209 H N 4.128 123.354 119.070 0.260 0.000 2.343 209 H HA 0.065 4.621 4.556 -0.000 0.000 0.303 209 H C -0.395 175.191 175.328 0.430 0.000 1.068 209 H CA 1.644 57.894 56.048 0.336 0.000 1.359 209 H CB 0.425 30.452 29.762 0.441 0.000 1.402 209 H HN 0.840 nan 8.280 nan 0.000 0.515 210 H N -2.189 117.003 119.070 0.203 0.000 3.003 210 H HA 0.241 4.797 4.556 -0.000 0.000 0.327 210 H C -1.650 173.958 175.328 0.467 0.000 1.353 210 H CA -0.794 55.377 56.048 0.206 0.000 1.142 210 H CB 0.607 30.441 29.762 0.120 0.000 1.864 210 H HN 0.120 nan 8.280 nan 0.000 0.529 211 F N 1.108 121.275 119.950 0.363 0.000 2.561 211 F HA 0.737 5.264 4.527 -0.000 0.000 0.321 211 F C -0.787 175.208 175.800 0.326 0.000 1.065 211 F CA -1.296 56.913 58.000 0.349 0.000 0.934 211 F CB 2.181 41.414 39.000 0.389 0.000 1.215 211 F HN 0.529 nan 8.300 nan 0.000 0.471 212 M N 4.198 123.914 119.600 0.193 0.000 2.464 212 M HA 0.616 5.096 4.480 -0.000 0.000 0.308 212 M C -2.381 173.887 176.300 -0.052 0.000 1.127 212 M CA -0.744 54.490 55.300 -0.110 0.000 0.913 212 M CB 2.252 34.584 32.600 -0.446 0.000 1.689 212 M HN 0.899 nan 8.290 nan 0.000 0.445 213 L N 2.589 123.770 121.223 -0.071 0.000 2.386 213 L HA 0.547 4.887 4.340 -0.000 0.000 0.271 213 L C -0.515 176.290 176.870 -0.108 0.000 0.993 213 L CA -0.541 54.312 54.840 0.021 0.000 0.819 213 L CB 2.304 44.470 42.059 0.178 0.000 1.294 213 L HN 0.720 nan 8.230 nan 0.000 0.414 214 E N 2.366 122.545 120.200 -0.035 0.000 2.171 214 E HA 0.560 4.910 4.350 -0.000 0.000 0.271 214 E C -1.066 175.488 176.600 -0.078 0.000 0.916 214 E CA -0.718 55.629 56.400 -0.089 0.000 0.774 214 E CB 2.040 31.709 29.700 -0.052 0.000 1.128 214 E HN 0.406 nan 8.360 nan 0.000 0.403 215 V N 0.908 120.700 119.914 -0.203 0.000 3.093 215 V HA 0.668 4.788 4.120 -0.000 0.000 0.320 215 V C 0.853 176.961 176.094 0.023 0.000 1.093 215 V CA 0.044 62.183 62.300 -0.269 0.000 1.016 215 V CB 1.271 32.797 31.823 -0.495 0.000 1.096 215 V HN 0.800 nan 8.190 nan 0.000 0.452 216 A N 1.090 123.910 122.820 0.001 0.000 2.067 216 A HA 0.348 4.668 4.320 -0.000 0.000 0.217 216 A C 1.269 178.997 177.584 0.241 0.000 1.156 216 A CA 1.083 53.206 52.037 0.143 0.000 0.683 216 A CB -0.544 18.499 19.000 0.071 0.000 0.808 216 A HN 1.566 nan 8.150 nan 0.000 0.455 217 S N -2.443 113.244 115.700 -0.022 0.000 2.627 217 S HA 0.490 4.960 4.470 -0.000 0.000 0.283 217 S C 0.391 174.405 174.600 -0.977 0.000 1.127 217 S CA -0.200 57.760 58.200 -0.400 0.000 0.863 217 S CB 0.967 64.056 63.200 -0.185 0.000 1.121 217 S HN 0.427 nan 8.310 nan 0.000 0.479 218 L N 1.215 121.500 121.223 -1.562 0.000 2.042 218 L HA 0.018 4.358 4.340 -0.000 0.000 0.210 218 L C 1.700 178.265 176.870 -0.509 0.000 1.076 218 L CA 2.187 56.272 54.840 -1.258 0.000 0.749 218 L CB -1.059 40.273 42.059 -1.211 0.000 0.893 218 L HN 0.827 nan 8.230 nan 0.000 0.432 219 D N -0.197 119.982 120.400 -0.367 0.000 2.178 219 D HA -0.183 4.457 4.640 -0.000 0.000 0.201 219 D C 1.724 178.042 176.300 0.030 0.000 0.980 219 D CA 1.322 55.206 54.000 -0.195 0.000 0.842 219 D CB -0.181 40.585 40.800 -0.055 0.000 0.948 219 D HN 0.451 nan 8.370 nan 0.000 0.472 220 D N 0.196 120.616 120.400 0.032 0.000 2.123 220 D HA -0.110 4.530 4.640 -0.000 0.000 0.196 220 D C 2.312 178.794 176.300 0.305 0.000 0.992 220 D CA 0.529 54.626 54.000 0.162 0.000 0.833 220 D CB -0.209 40.603 40.800 0.020 0.000 0.954 220 D HN 0.115 nan 8.370 nan 0.000 0.455 221 V N 0.939 120.985 119.914 0.219 0.000 2.307 221 V HA -0.120 4.000 4.120 -0.000 0.000 0.245 221 V C 2.586 178.884 176.094 0.339 0.000 1.045 221 V CA 1.967 64.529 62.300 0.436 0.000 1.024 221 V CB -1.044 30.975 31.823 0.326 0.000 0.651 221 V HN 0.223 nan 8.190 nan 0.000 0.449 222 G N -0.589 108.247 108.800 0.061 0.000 2.421 222 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.216 222 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.216 222 G C 1.465 176.324 174.900 -0.069 0.000 1.171 222 G CA 0.850 45.889 45.100 -0.100 0.000 0.775 222 G HN 0.419 nan 8.290 nan 0.000 0.543 223 F N 1.751 121.724 119.950 0.038 0.000 2.146 223 F HA 0.090 4.617 4.527 -0.000 0.000 0.298 223 F C 3.039 178.845 175.800 0.010 0.000 1.096 223 F CA 0.776 58.786 58.000 0.018 0.000 1.275 223 F CB -0.625 38.379 39.000 0.008 0.000 1.008 223 F HN 0.242 nan 8.300 nan 0.000 0.480 224 A N -0.503 122.457 122.820 0.233 0.000 1.933 224 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 224 A C 2.128 179.651 177.584 -0.101 0.000 1.175 224 A CA 1.371 53.433 52.037 0.042 0.000 0.628 224 A CB -1.418 17.518 19.000 -0.107 0.000 0.814 224 A HN 0.372 nan 8.150 nan 0.000 0.444 225 F N 1.317 121.057 119.950 -0.349 0.000 2.095 225 F HA -0.223 4.304 4.527 -0.000 0.000 0.298 225 F C 1.756 177.301 175.800 -0.426 0.000 1.104 225 F CA 2.280 59.776 58.000 -0.841 0.000 1.232 225 F CB -0.250 38.321 39.000 -0.716 0.000 0.987 225 F HN 0.247 nan 8.300 nan 0.000 0.475 226 D N -0.193 120.244 120.400 0.062 0.000 2.144 226 D HA -0.128 4.512 4.640 -0.000 0.000 0.199 226 D C 2.429 178.694 176.300 -0.059 0.000 0.984 226 D CA 1.098 55.124 54.000 0.043 0.000 0.834 226 D CB -0.294 40.560 40.800 0.089 0.000 0.955 226 D HN 0.315 nan 8.370 nan 0.000 0.465 227 R N 0.166 120.627 120.500 -0.065 0.000 2.081 227 R HA -0.066 4.274 4.340 -0.000 0.000 0.235 227 R C 2.291 178.510 176.300 -0.135 0.000 1.131 227 R CA 0.794 56.844 56.100 -0.083 0.000 0.960 227 R CB -0.403 29.849 30.300 -0.082 0.000 0.856 227 R HN 0.128 nan 8.270 nan 0.000 0.436 228 V N 1.071 120.853 119.914 -0.220 0.000 2.379 228 V HA -0.190 3.930 4.120 -0.000 0.000 0.245 228 V C 1.803 177.749 176.094 -0.247 0.000 1.044 228 V CA 1.905 64.077 62.300 -0.213 0.000 1.036 228 V CB -0.441 31.238 31.823 -0.239 0.000 0.664 228 V HN 0.251 nan 8.190 nan 0.000 0.453 229 D N 0.504 120.673 120.400 -0.384 0.000 2.178 229 D HA -0.133 4.507 4.640 -0.000 0.000 0.201 229 D C 2.095 178.308 176.300 -0.145 0.000 0.980 229 D CA 1.326 55.134 54.000 -0.320 0.000 0.842 229 D CB -0.087 40.511 40.800 -0.338 0.000 0.948 229 D HN 0.369 nan 8.370 nan 0.000 0.472 230 A N 0.077 122.833 122.820 -0.107 0.000 2.024 230 A HA -0.150 4.170 4.320 -0.000 0.000 0.220 230 A C 1.505 179.058 177.584 -0.052 0.000 1.164 230 A CA 1.661 53.663 52.037 -0.059 0.000 0.643 230 A CB -0.213 18.761 19.000 -0.044 0.000 0.806 230 A HN 0.140 nan 8.150 nan 0.000 0.451 231 D N -1.529 118.834 120.400 -0.062 0.000 2.363 231 D HA 0.323 4.963 4.640 -0.000 0.000 0.214 231 D C 1.163 177.432 176.300 -0.052 0.000 1.093 231 D CA 0.861 54.835 54.000 -0.044 0.000 0.837 231 D CB 0.018 40.802 40.800 -0.026 0.000 0.948 231 D HN 0.506 nan 8.370 nan 0.000 0.507 232 G N 1.148 109.906 108.800 -0.070 0.000 2.221 232 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.265 232 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.265 232 G C 0.800 175.657 174.900 -0.072 0.000 1.041 232 G CA 0.245 45.305 45.100 -0.068 0.000 0.807 232 G HN 0.438 nan 8.290 nan 0.000 0.502 233 L N -0.214 120.957 121.223 -0.086 0.000 2.607 233 L HA 0.312 4.652 4.340 -0.000 0.000 0.228 233 L C 1.209 178.042 176.870 -0.061 0.000 1.123 233 L CA -0.522 54.278 54.840 -0.067 0.000 0.890 233 L CB -0.009 42.033 42.059 -0.028 0.000 1.103 233 L HN 0.195 nan 8.230 nan 0.000 0.468 234 I N 1.123 121.616 120.570 -0.127 0.000 2.648 234 I HA -0.046 4.124 4.170 -0.000 0.000 0.284 234 I C 1.525 177.644 176.117 0.004 0.000 1.153 234 I CA 0.722 61.953 61.300 -0.116 0.000 1.426 234 I CB 1.189 38.991 38.000 -0.330 0.000 1.381 234 I HN 0.208 nan 8.210 nan 0.000 0.571 235 T N 0.468 115.077 114.554 0.092 0.000 2.971 235 T HA 0.124 4.474 4.350 -0.000 0.000 0.252 235 T C 0.638 175.407 174.700 0.114 0.000 1.022 235 T CA -0.201 61.949 62.100 0.084 0.000 0.980 235 T CB 0.407 69.320 68.868 0.075 0.000 1.044 235 T HN 0.476 nan 8.240 nan 0.000 0.501 236 S N 1.882 117.714 115.700 0.220 0.000 2.603 236 S HA 0.524 4.994 4.470 -0.000 0.000 0.274 236 S C -0.157 174.702 174.600 0.432 0.000 1.168 236 S CA -0.558 57.796 58.200 0.256 0.000 0.963 236 S CB 1.393 64.692 63.200 0.165 0.000 1.078 236 S HN 0.635 nan 8.310 nan 0.000 0.477 237 T N 2.653 117.431 114.554 0.373 0.000 2.734 237 T HA 0.382 4.732 4.350 -0.000 0.000 0.314 237 T C 0.725 175.669 174.700 0.406 0.000 1.057 237 T CA -0.526 61.825 62.100 0.419 0.000 1.047 237 T CB -0.051 68.956 68.868 0.233 0.000 0.991 237 T HN 0.605 nan 8.240 nan 0.000 0.540 238 L N 1.633 123.007 121.223 0.252 0.000 2.514 238 L HA 0.478 4.818 4.340 -0.000 0.000 0.280 238 L C 1.108 177.940 176.870 -0.063 0.000 1.223 238 L CA 0.657 55.591 54.840 0.157 0.000 0.864 238 L CB -0.184 41.916 42.059 0.068 0.000 1.118 238 L HN 1.111 nan 8.230 nan 0.000 0.494 239 G N 3.168 111.609 108.800 -0.599 0.000 2.550 239 G HA2 0.465 4.425 3.960 -0.000 0.000 0.293 239 G HA3 0.465 4.425 3.960 -0.000 0.000 0.293 239 G C -1.950 171.973 174.900 -1.629 0.000 1.402 239 G CA -0.736 43.580 45.100 -1.306 0.000 0.784 239 G HN 0.477 nan 8.290 nan 0.000 0.482 240 R N 0.197 119.676 120.500 -1.703 0.000 2.561 240 R HA 0.396 4.736 4.340 -0.000 0.000 0.297 240 R C -0.878 175.078 176.300 -0.575 0.000 0.969 240 R CA -0.731 54.734 56.100 -1.059 0.000 0.879 240 R CB 0.965 30.571 30.300 -1.156 0.000 1.178 240 R HN 0.661 nan 8.270 nan 0.000 0.445 241 H N 1.588 120.604 119.070 -0.089 0.000 2.615 241 H HA 0.017 4.573 4.556 -0.000 0.000 0.363 241 H C 1.107 176.390 175.328 -0.075 0.000 1.148 241 H CA 0.717 56.750 56.048 -0.026 0.000 1.401 241 H CB 1.787 31.557 29.762 0.013 0.000 1.461 241 H HN 0.715 nan 8.280 nan 0.000 0.588 242 T N -0.553 114.015 114.554 0.023 0.000 2.904 242 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 242 T C 1.405 176.052 174.700 -0.089 0.000 1.059 242 T CA 1.100 63.176 62.100 -0.041 0.000 1.137 242 T CB 0.169 68.941 68.868 -0.160 0.000 0.879 242 T HN 0.608 nan 8.240 nan 0.000 0.467 243 N N 2.537 121.008 118.700 -0.381 0.000 2.333 243 N HA -0.059 4.681 4.740 -0.000 0.000 0.183 243 N C 1.307 176.402 175.510 -0.691 0.000 1.030 243 N CA 1.463 54.223 53.050 -0.483 0.000 0.867 243 N CB -0.719 37.389 38.487 -0.632 0.000 1.027 243 N HN 0.550 nan 8.380 nan 0.000 0.435 244 D N -1.077 118.896 120.400 -0.713 0.000 2.350 244 D HA -0.052 4.588 4.640 -0.000 0.000 0.213 244 D C -0.200 175.989 176.300 -0.184 0.000 1.031 244 D CA -0.089 53.516 54.000 -0.659 0.000 0.861 244 D CB -1.093 39.511 40.800 -0.326 0.000 0.926 244 D HN 0.587 nan 8.370 nan 0.000 0.520 245 H N -1.566 117.422 119.070 -0.136 0.000 2.921 245 H HA -0.211 4.345 4.556 -0.000 0.000 0.281 245 H C -0.066 175.206 175.328 -0.093 0.000 1.165 245 H CA 0.242 56.234 56.048 -0.093 0.000 1.151 245 H CB -1.716 28.002 29.762 -0.074 0.000 1.311 245 H HN 0.264 nan 8.280 nan 0.000 0.361 246 M N 1.441 121.096 119.600 0.092 0.000 2.219 246 M HA 0.237 4.717 4.480 -0.000 0.000 0.353 246 M C -0.332 175.975 176.300 0.011 0.000 1.304 246 M CA 0.032 55.370 55.300 0.064 0.000 1.115 246 M CB 0.641 33.346 32.600 0.175 0.000 1.664 246 M HN 0.061 nan 8.290 nan 0.000 0.459 247 V N 6.082 126.001 119.914 0.008 0.000 2.364 247 V HA 0.671 4.791 4.120 -0.000 0.000 0.272 247 V C -0.229 175.936 176.094 0.118 0.000 1.036 247 V CA 0.032 62.337 62.300 0.009 0.000 0.880 247 V CB 0.311 32.285 31.823 0.252 0.000 0.991 247 V HN 1.043 nan 8.190 nan 0.000 0.460 248 S N 5.078 120.835 115.700 0.095 0.000 2.643 248 S HA 0.868 5.338 4.470 -0.000 0.000 0.270 248 S C -1.028 173.789 174.600 0.362 0.000 1.166 248 S CA -0.863 57.442 58.200 0.175 0.000 0.815 248 S CB 2.168 65.398 63.200 0.051 0.000 1.139 248 S HN 0.745 nan 8.310 nan 0.000 0.472 249 F N -1.131 118.981 119.950 0.270 0.000 2.620 249 F HA 0.913 5.440 4.527 -0.000 0.000 0.320 249 F C -1.801 174.108 175.800 0.182 0.000 1.069 249 F CA -1.429 56.797 58.000 0.377 0.000 0.953 249 F CB 0.655 39.956 39.000 0.502 0.000 1.322 249 F HN 0.612 nan 8.300 nan 0.000 0.479 250 Y N 1.034 121.510 120.300 0.292 0.000 2.468 250 Y HA 0.820 5.370 4.550 -0.000 0.000 0.342 250 Y C 0.023 176.041 175.900 0.197 0.000 1.021 250 Y CA -0.893 57.251 58.100 0.073 0.000 1.079 250 Y CB 2.046 40.503 38.460 -0.005 0.000 1.226 250 Y HN 1.049 nan 8.280 nan 0.000 0.460 251 A N 0.871 123.823 122.820 0.220 0.000 2.566 251 A HA 0.703 5.023 4.320 -0.000 0.000 0.292 251 A C -1.172 176.440 177.584 0.046 0.000 1.112 251 A CA -0.827 51.314 52.037 0.173 0.000 0.707 251 A CB 1.607 20.771 19.000 0.274 0.000 1.302 251 A HN 0.505 nan 8.150 nan 0.000 0.409 252 S N 0.396 116.071 115.700 -0.042 0.000 2.457 252 S HA 0.583 5.053 4.470 -0.000 0.000 0.289 252 S C 0.560 174.877 174.600 -0.472 0.000 1.163 252 S CA 0.236 58.335 58.200 -0.168 0.000 1.078 252 S CB 0.155 63.275 63.200 -0.134 0.000 0.987 252 S HN 1.303 nan 8.310 nan 0.000 0.482 253 T N 3.250 117.450 114.554 -0.590 0.000 2.788 253 T HA 0.409 4.759 4.350 -0.000 0.000 0.280 253 T C -2.029 172.140 174.700 -0.886 0.000 0.984 253 T CA -1.501 59.877 62.100 -1.202 0.000 0.972 253 T CB 0.260 68.529 68.868 -0.998 0.000 1.039 253 T HN 0.314 nan 8.240 nan 0.000 0.530 254 P HA 0.058 nan 4.420 nan 0.000 0.225 254 P C 1.153 178.382 177.300 -0.119 0.000 1.148 254 P CA 0.622 63.413 63.100 -0.516 0.000 0.779 254 P CB 0.016 31.400 31.700 -0.526 0.000 0.780 255 S N -2.030 113.707 115.700 0.061 0.000 2.575 255 S HA 0.274 4.744 4.470 -0.000 0.000 0.215 255 S C 1.715 176.371 174.600 0.094 0.000 0.966 255 S CA 0.675 59.006 58.200 0.218 0.000 0.911 255 S CB -0.400 63.057 63.200 0.429 0.000 0.780 255 S HN 0.320 nan 8.310 nan 0.000 0.514 256 G N 0.958 109.754 108.800 -0.008 0.000 2.299 256 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.237 256 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.237 256 G C 0.275 175.192 174.900 0.029 0.000 1.027 256 G CA 0.028 45.127 45.100 -0.002 0.000 0.619 256 G HN 0.408 nan 8.290 nan 0.000 0.513 257 V N 2.164 122.137 119.914 0.098 0.000 2.763 257 V HA 0.317 4.437 4.120 -0.000 0.000 0.306 257 V C 0.859 177.012 176.094 0.098 0.000 1.059 257 V CA 0.473 62.869 62.300 0.161 0.000 1.138 257 V CB 1.284 33.299 31.823 0.319 0.000 0.940 257 V HN 0.476 nan 8.190 nan 0.000 0.489 258 E N 2.192 122.439 120.200 0.077 0.000 2.283 258 E HA 0.561 4.911 4.350 -0.000 0.000 0.267 258 E C -0.894 175.695 176.600 -0.019 0.000 1.045 258 E CA -0.527 55.886 56.400 0.021 0.000 0.884 258 E CB 2.265 31.969 29.700 0.007 0.000 1.106 258 E HN 0.438 nan 8.360 nan 0.000 0.408 259 V N 1.518 121.327 119.914 -0.175 0.000 2.604 259 V HA 0.271 4.391 4.120 -0.000 0.000 0.305 259 V C -1.052 174.785 176.094 -0.429 0.000 1.043 259 V CA -0.453 61.527 62.300 -0.533 0.000 0.888 259 V CB 1.806 33.250 31.823 -0.632 0.000 0.995 259 V HN 0.731 nan 8.190 nan 0.000 0.429 260 E N 4.837 124.718 120.200 -0.531 0.000 2.166 260 E HA 0.361 4.711 4.350 -0.000 0.000 0.275 260 E C -2.125 174.195 176.600 -0.466 0.000 0.941 260 E CA -0.686 55.249 56.400 -0.776 0.000 0.784 260 E CB 1.641 30.793 29.700 -0.913 0.000 1.115 260 E HN 0.741 nan 8.360 nan 0.000 0.399 261 Y N 3.295 123.144 120.300 -0.752 0.000 2.376 261 Y HA 0.551 5.101 4.550 -0.000 0.000 0.326 261 Y C -0.201 175.478 175.900 -0.369 0.000 0.970 261 Y CA -0.261 57.510 58.100 -0.549 0.000 1.248 261 Y CB 1.392 39.377 38.460 -0.792 0.000 1.117 261 Y HN 0.623 nan 8.280 nan 0.000 0.476 262 G N 3.062 111.726 108.800 -0.227 0.000 3.015 262 G HA2 0.518 4.478 3.960 -0.000 0.000 0.281 262 G HA3 0.518 4.478 3.960 -0.000 0.000 0.281 262 G C -2.445 172.496 174.900 0.068 0.000 1.386 262 G CA -0.841 44.237 45.100 -0.036 0.000 0.959 262 G HN 0.619 nan 8.290 nan 0.000 0.522 263 W N -0.941 120.318 121.300 -0.068 0.000 3.213 263 W HA 0.495 5.155 4.660 -0.000 0.000 0.318 263 W C 0.390 176.906 176.519 -0.005 0.000 1.248 263 W CA 0.110 57.427 57.345 -0.048 0.000 1.187 263 W CB 1.497 30.942 29.460 -0.025 0.000 1.403 263 W HN 1.333 nan 8.180 nan 0.000 0.556 264 S N 1.783 116.921 115.700 -0.937 0.000 3.672 264 S HA -0.090 4.380 4.470 -0.000 0.000 0.319 264 S C -0.094 174.259 174.600 -0.411 0.000 1.151 264 S CA 0.897 58.511 58.200 -0.976 0.000 0.911 264 S CB -1.745 60.434 63.200 -1.702 0.000 0.939 264 S HN 1.501 nan 8.310 nan 0.000 0.524 265 A N 1.231 123.914 122.820 -0.229 0.000 2.386 265 A HA 0.576 4.896 4.320 -0.000 0.000 0.248 265 A C 0.550 178.076 177.584 -0.097 0.000 1.082 265 A CA 0.139 52.112 52.037 -0.105 0.000 0.789 265 A CB 0.262 19.231 19.000 -0.051 0.000 1.025 265 A HN 0.811 nan 8.150 nan 0.000 0.490 266 R N 0.381 120.839 120.500 -0.070 0.000 2.528 266 R HA 0.615 4.955 4.340 -0.000 0.000 0.271 266 R C -0.170 176.098 176.300 -0.053 0.000 1.056 266 R CA 0.053 56.120 56.100 -0.056 0.000 1.117 266 R CB 0.476 30.742 30.300 -0.057 0.000 1.085 266 R HN 0.667 nan 8.270 nan 0.000 0.530 267 T N -1.657 112.869 114.554 -0.047 0.000 2.948 267 T HA 0.438 4.788 4.350 -0.000 0.000 0.285 267 T C -0.081 174.532 174.700 -0.145 0.000 1.019 267 T CA -0.941 61.107 62.100 -0.087 0.000 1.013 267 T CB 1.643 70.468 68.868 -0.072 0.000 1.117 267 T HN 0.303 nan 8.240 nan 0.000 0.533 268 V N 2.876 122.606 119.914 -0.307 0.000 2.439 268 V HA 0.398 4.518 4.120 -0.000 0.000 0.282 268 V C 0.178 176.138 176.094 -0.224 0.000 1.039 268 V CA -0.492 61.516 62.300 -0.488 0.000 0.913 268 V CB 1.027 32.220 31.823 -1.049 0.000 0.983 268 V HN 1.106 nan 8.190 nan 0.000 0.460 269 D N 4.857 125.246 120.400 -0.019 0.000 2.616 269 D HA 0.307 4.947 4.640 -0.000 0.000 0.260 269 D C 0.790 177.132 176.300 0.069 0.000 1.158 269 D CA -0.802 53.214 54.000 0.026 0.000 1.085 269 D CB 1.405 42.247 40.800 0.070 0.000 1.222 269 D HN 0.230 nan 8.370 nan 0.000 0.626 270 R N -0.688 119.849 120.500 0.062 0.000 2.148 270 R HA -0.023 4.317 4.340 -0.000 0.000 0.223 270 R C 1.821 178.182 176.300 0.102 0.000 1.088 270 R CA 1.271 57.414 56.100 0.071 0.000 0.985 270 R CB -0.113 30.213 30.300 0.043 0.000 0.880 270 R HN 0.541 nan 8.270 nan 0.000 0.451 271 S N -0.381 115.383 115.700 0.107 0.000 2.634 271 S HA 0.001 4.471 4.470 -0.000 0.000 0.221 271 S C 0.228 174.898 174.600 0.116 0.000 0.952 271 S CA -0.768 57.485 58.200 0.088 0.000 0.930 271 S CB -0.168 63.063 63.200 0.052 0.000 0.780 271 S HN 0.309 nan 8.310 nan 0.000 0.498 272 W N 3.164 124.460 121.300 -0.008 0.000 2.193 272 W HA 0.368 5.028 4.660 -0.000 0.000 0.338 272 W C -0.525 176.006 176.519 0.020 0.000 1.310 272 W CA 0.015 57.358 57.345 -0.003 0.000 1.243 272 W CB 0.902 30.342 29.460 -0.033 0.000 1.165 272 W HN 0.165 nan 8.180 nan 0.000 0.566 273 V N 4.290 123.794 119.914 -0.683 0.000 2.789 273 V HA 0.496 4.616 4.120 -0.000 0.000 0.311 273 V C -0.546 175.231 176.094 -0.528 0.000 1.073 273 V CA -1.198 60.871 62.300 -0.385 0.000 0.921 273 V CB 0.915 32.587 31.823 -0.251 0.000 1.009 273 V HN 0.297 nan 8.190 nan 0.000 0.426 274 V N 4.651 124.506 119.914 -0.099 0.000 2.655 274 V HA 0.471 4.591 4.120 -0.000 0.000 0.300 274 V C 0.570 176.628 176.094 -0.060 0.000 1.044 274 V CA 0.821 63.151 62.300 0.051 0.000 1.095 274 V CB 0.900 32.806 31.823 0.137 0.000 0.952 274 V HN 1.200 nan 8.190 nan 0.000 0.485 275 V N 3.168 123.066 119.914 -0.027 0.000 3.167 275 V HA 0.851 4.971 4.120 -0.000 0.000 0.310 275 V C -0.659 175.404 176.094 -0.052 0.000 1.207 275 V CA -1.338 60.897 62.300 -0.108 0.000 1.059 275 V CB 2.278 33.953 31.823 -0.246 0.000 1.079 275 V HN 0.957 nan 8.190 nan 0.000 0.446 276 R N -0.145 120.268 120.500 -0.145 0.000 2.807 276 R HA 0.749 5.089 4.340 -0.000 0.000 0.276 276 R C -1.158 175.000 176.300 -0.237 0.000 0.979 276 R CA -0.780 55.276 56.100 -0.074 0.000 0.928 276 R CB 1.900 32.195 30.300 -0.008 0.000 1.191 276 R HN 0.939 nan 8.270 nan 0.000 0.471 277 H N 0.122 119.214 119.070 0.037 0.000 2.821 277 H HA 0.239 4.795 4.556 -0.000 0.000 0.373 277 H C -0.655 174.692 175.328 0.032 0.000 1.165 277 H CA -0.831 55.237 56.048 0.033 0.000 1.154 277 H CB 2.623 32.403 29.762 0.031 0.000 1.765 277 H HN 0.718 nan 8.280 nan 0.000 0.549 278 D N 0.401 120.898 120.400 0.162 0.000 2.407 278 D HA 0.114 4.754 4.640 -0.000 0.000 0.208 278 D C -0.246 176.111 176.300 0.095 0.000 1.083 278 D CA 0.471 54.532 54.000 0.101 0.000 0.844 278 D CB 0.965 41.806 40.800 0.067 0.000 0.967 278 D HN 0.206 nan 8.370 nan 0.000 0.506 279 S N 0.559 116.326 115.700 0.113 0.000 2.536 279 S HA 0.311 4.781 4.470 -0.000 0.000 0.287 279 S C -2.062 172.572 174.600 0.058 0.000 1.101 279 S CA -0.956 57.292 58.200 0.080 0.000 0.950 279 S CB 3.129 66.375 63.200 0.076 0.000 1.056 279 S HN -0.083 nan 8.310 nan 0.000 0.481 280 P HA 0.171 nan 4.420 nan 0.000 0.239 280 P C -0.250 177.151 177.300 0.168 0.000 1.188 280 P CA 0.170 63.312 63.100 0.070 0.000 0.794 280 P CB 0.327 32.084 31.700 0.095 0.000 0.937 281 S N -0.760 115.008 115.700 0.113 0.000 2.541 281 S HA 0.406 4.876 4.470 -0.000 0.000 0.280 281 S C 0.891 175.491 174.600 -0.001 0.000 1.112 281 S CA -0.547 57.696 58.200 0.071 0.000 0.925 281 S CB 1.756 65.031 63.200 0.125 0.000 1.067 281 S HN -0.151 nan 8.310 nan 0.000 0.479 282 M N 1.615 121.151 119.600 -0.106 0.000 2.160 282 M HA 0.131 4.611 4.480 -0.000 0.000 0.264 282 M C 0.152 176.503 176.300 0.085 0.000 1.073 282 M CA 1.335 56.610 55.300 -0.041 0.000 1.142 282 M CB 0.154 32.683 32.600 -0.120 0.000 1.358 282 M HN 0.720 nan 8.290 nan 0.000 0.422 283 W N -1.407 119.864 121.300 -0.050 0.000 3.074 283 W HA 0.538 5.198 4.660 0.000 0.000 0.332 283 W C -0.019 176.432 176.519 -0.114 0.000 1.253 283 W CA -0.643 56.665 57.345 -0.062 0.000 1.180 283 W CB -0.161 29.259 29.460 -0.067 0.000 1.445 283 W HN 0.441 nan 8.180 nan 0.000 0.573 284 G N 0.968 109.951 108.800 0.306 0.000 2.552 284 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.265 284 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.265 284 G C -0.056 174.886 174.900 0.070 0.000 1.234 284 G CA 1.019 46.219 45.100 0.166 0.000 0.944 284 G HN 1.579 nan 8.290 nan 0.000 0.568 285 H N -0.563 118.540 119.070 0.056 0.000 2.770 285 H HA -0.144 4.412 4.556 0.000 0.000 0.309 285 H C 0.880 176.231 175.328 0.038 0.000 1.206 285 H CA 0.998 57.066 56.048 0.032 0.000 1.147 285 H CB -0.701 29.017 29.762 -0.073 0.000 1.422 285 H HN 0.668 nan 8.280 nan 0.000 0.420 286 K N 1.564 122.069 120.400 0.176 0.000 2.349 286 K HA 0.229 4.549 4.320 -0.000 0.000 0.288 286 K C 0.229 176.891 176.600 0.104 0.000 1.058 286 K CA -0.099 56.257 56.287 0.116 0.000 0.953 286 K CB 0.852 33.414 32.500 0.103 0.000 0.997 286 K HN 0.176 nan 8.250 nan 0.000 0.477 287 S N 3.106 118.841 115.700 0.059 0.000 2.516 287 S HA 0.068 4.538 4.470 -0.000 0.000 0.282 287 S C 0.555 175.182 174.600 0.045 0.000 1.286 287 S CA -0.559 57.663 58.200 0.036 0.000 1.066 287 S CB 0.369 63.570 63.200 0.001 0.000 0.884 287 S HN 0.531 nan 8.310 nan 0.000 0.491 288 V N 0.817 120.763 119.914 0.052 0.000 3.252 288 V HA 0.759 4.879 4.120 -0.000 0.000 0.320 288 V C 0.225 176.334 176.094 0.026 0.000 1.459 288 V CA 0.294 62.621 62.300 0.045 0.000 1.095 288 V CB -1.125 30.737 31.823 0.066 0.000 0.997 288 V HN 1.041 nan 8.190 nan 0.000 0.469 289 R N 0.000 120.511 120.500 0.018 0.000 2.786 289 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 289 R CA 0.000 nan 56.100 nan 0.000 0.921 289 R CB 0.000 nan 30.300 nan 0.000 0.687 289 R HN 0.000 nan 8.270 nan 0.000 0.535