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 3m3z_1_A DATA FIRST_RESID 5 DATA SEQUENCE PAVGIDLGTT YSCVGVFQHG KVEIIANDQG NRTTPSYVAF TDTERLIGDA DATA SEQUENCE AKNQVAMNPT NTVFDAKRLI GRRFDDAVVQ SDMKHWPFMV VNDAGRPKVQ DATA SEQUENCE VEYKGETKSF YPEEVSSMVL TKMKEIAEAY LGKTVTNAVV TVPAYFNDSQ DATA SEQUENCE RQATKDAGTI AGLNVLRIIN EPTAAAIAYG LDKKVGAERN VLIFDLGGGT DATA SEQUENCE FDVSILTIED GIFEVKSTAG DTHLGGEDFD NRMVNHFIAE FKRKHKKDIS DATA SEQUENCE ENKRAVRRLR TACERAKRTL SSSTQASIEI DSLYEGIDFY TSITRARFEE DATA SEQUENCE LNADLFRGTL DPVEKALRDA KLDKSQIHDI VLVGGSTRIP KIQKLLQDFF DATA SEQUENCE NGKELNKSIN PDEAVAYGAA VQAAILS 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.302 177.300 0.003 0.000 1.155 5 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 5 P CB 0.000 31.695 31.700 -0.009 0.000 0.726 6 A N 1.651 124.476 122.820 0.008 0.000 2.359 6 A HA 0.721 5.119 4.320 0.129 0.000 0.303 6 A C -0.122 177.467 177.584 0.007 0.000 1.066 6 A CA -0.571 51.470 52.037 0.006 0.000 0.730 6 A CB 1.728 20.730 19.000 0.003 0.000 1.211 6 A HN 0.711 nan 8.150 nan 0.000 0.439 7 V N 0.479 120.394 119.914 0.002 0.000 2.713 7 V HA 0.942 5.139 4.120 0.129 0.000 0.307 7 V C 0.468 176.557 176.094 -0.009 0.000 1.052 7 V CA -0.124 62.177 62.300 0.000 0.000 0.967 7 V CB 1.405 33.230 31.823 0.004 0.000 1.019 7 V HN 1.260 nan 8.190 nan 0.000 0.459 8 G N 3.158 111.949 108.800 -0.015 0.000 2.332 8 G HA2 0.671 4.709 3.960 0.129 0.000 0.310 8 G HA3 0.671 4.709 3.960 0.129 0.000 0.310 8 G C -0.779 174.111 174.900 -0.016 0.000 1.123 8 G CA -0.713 44.375 45.100 -0.021 0.000 0.873 8 G HN 0.810 nan 8.290 nan 0.000 0.460 9 I N 1.825 122.385 120.570 -0.016 0.000 2.389 9 I HA 0.175 4.423 4.170 0.129 0.000 0.288 9 I C -0.923 175.184 176.117 -0.016 0.000 0.999 9 I CA -0.835 60.458 61.300 -0.012 0.000 1.129 9 I CB 2.214 40.209 38.000 -0.008 0.000 1.288 9 I HN 0.321 nan 8.210 nan 0.000 0.444 10 D N 7.618 128.014 120.400 -0.008 0.000 2.365 10 D HA 0.152 4.869 4.640 0.129 0.000 0.237 10 D C -0.521 175.779 176.300 -0.000 0.000 1.190 10 D CA -0.062 53.932 54.000 -0.011 0.000 0.867 10 D CB 0.988 41.790 40.800 0.004 0.000 1.050 10 D HN 0.397 nan 8.370 nan 0.000 0.491 11 L N 4.705 125.919 121.223 -0.015 0.000 2.358 11 L HA 0.423 4.841 4.340 0.129 0.000 0.274 11 L C 0.607 177.477 176.870 -0.000 0.000 1.136 11 L CA -0.441 54.398 54.840 -0.002 0.000 0.970 11 L CB 0.111 42.167 42.059 -0.004 0.000 1.314 11 L HN 0.399 nan 8.230 nan 0.000 0.427 12 G N 1.312 110.131 108.800 0.032 0.000 2.504 12 G HA2 0.275 4.312 3.960 0.129 0.000 0.288 12 G HA3 0.275 4.312 3.960 0.129 0.000 0.288 12 G C 0.859 175.800 174.900 0.069 0.000 1.182 12 G CA -0.188 44.943 45.100 0.053 0.000 0.894 12 G HN 0.587 nan 8.290 nan 0.000 0.521 13 T N 0.466 115.072 114.554 0.087 0.000 2.746 13 T HA -0.129 4.299 4.350 0.129 0.000 0.267 13 T C 2.263 177.034 174.700 0.118 0.000 1.039 13 T CA 2.113 64.277 62.100 0.106 0.000 1.142 13 T CB -0.203 68.748 68.868 0.139 0.000 0.866 13 T HN 0.497 nan 8.240 nan 0.000 0.444 14 T N -0.997 113.649 114.554 0.153 0.000 3.056 14 T HA 0.262 4.690 4.350 0.129 0.000 0.241 14 T C -0.092 174.542 174.700 -0.110 0.000 1.006 14 T CA 0.113 62.288 62.100 0.125 0.000 1.115 14 T CB 0.088 69.096 68.868 0.232 0.000 0.939 14 T HN 0.289 nan 8.240 nan 0.000 0.462 15 Y N 1.148 121.519 120.300 0.119 0.000 2.462 15 Y HA 0.644 5.269 4.550 0.125 0.000 0.346 15 Y C 0.050 175.979 175.900 0.048 0.000 0.976 15 Y CA -0.992 57.154 58.100 0.076 0.000 1.044 15 Y CB 2.028 40.518 38.460 0.049 0.000 1.230 15 Y HN -0.034 nan 8.280 nan 0.000 0.455 16 S N 0.885 116.692 115.700 0.177 0.000 2.704 16 S HA 0.726 5.273 4.470 0.129 0.000 0.305 16 S C -1.318 173.336 174.600 0.090 0.000 1.107 16 S CA -0.678 57.583 58.200 0.102 0.000 0.993 16 S CB 1.933 65.163 63.200 0.051 0.000 1.110 16 S HN 0.728 nan 8.310 nan 0.000 0.534 17 C N 1.589 120.918 119.300 0.049 0.000 2.891 17 C HA 0.736 5.273 4.460 0.129 0.000 0.342 17 C C -1.115 173.882 174.990 0.010 0.000 1.126 17 C CA -0.323 58.713 59.018 0.030 0.000 1.322 17 C CB 0.607 28.366 27.740 0.031 0.000 1.763 17 C HN 0.727 nan 8.230 nan 0.000 0.491 18 V N 5.564 125.476 119.914 -0.003 0.000 2.531 18 V HA 0.932 5.130 4.120 0.129 0.000 0.301 18 V C 0.263 176.340 176.094 -0.030 0.000 1.034 18 V CA 0.746 63.039 62.300 -0.012 0.000 0.865 18 V CB 1.634 33.454 31.823 -0.006 0.000 0.995 18 V HN 1.231 nan 8.190 nan 0.000 0.424 19 G N 3.678 112.459 108.800 -0.032 0.000 2.537 19 G HA2 0.681 4.718 3.960 0.129 0.000 0.308 19 G HA3 0.681 4.718 3.960 0.129 0.000 0.308 19 G C -1.610 173.267 174.900 -0.037 0.000 1.237 19 G CA -0.657 44.409 45.100 -0.057 0.000 0.968 19 G HN 1.054 nan 8.290 nan 0.000 0.481 20 V N 1.157 121.045 119.914 -0.043 0.000 2.569 20 V HA 0.556 4.753 4.120 0.129 0.000 0.301 20 V C -1.356 174.720 176.094 -0.031 0.000 1.044 20 V CA -1.013 61.281 62.300 -0.010 0.000 0.874 20 V CB 1.313 33.147 31.823 0.018 0.000 1.002 20 V HN 0.662 nan 8.190 nan 0.000 0.424 21 F N 7.554 127.417 119.950 -0.146 0.000 2.487 21 F HA 0.498 5.102 4.527 0.129 0.000 0.364 21 F C 0.377 176.090 175.800 -0.145 0.000 1.126 21 F CA 0.421 58.326 58.000 -0.158 0.000 1.135 21 F CB 0.379 39.297 39.000 -0.137 0.000 1.127 21 F HN 0.676 nan 8.300 nan 0.000 0.559 22 Q N 4.697 124.169 119.800 -0.547 0.000 2.340 22 Q HA 0.338 4.755 4.340 0.129 0.000 0.276 22 Q C -0.738 174.866 176.000 -0.659 0.000 1.048 22 Q CA -0.993 54.477 55.803 -0.554 0.000 0.832 22 Q CB 1.520 29.910 28.738 -0.581 0.000 1.373 22 Q HN 0.658 nan 8.270 nan 0.000 0.409 23 H N 1.064 119.982 119.070 -0.252 0.000 2.862 23 H HA -0.184 4.449 4.556 0.130 0.000 0.290 23 H C 0.897 176.061 175.328 -0.273 0.000 1.211 23 H CA 1.481 57.407 56.048 -0.202 0.000 1.140 23 H CB -1.958 27.723 29.762 -0.135 0.000 1.341 23 H HN 1.563 nan 8.280 nan 0.000 0.392 24 G N -0.532 108.052 108.800 -0.360 0.000 2.153 24 G HA2 -0.313 3.724 3.960 0.129 0.000 0.252 24 G HA3 -0.313 3.724 3.960 0.129 0.000 0.252 24 G C 0.148 174.762 174.900 -0.475 0.000 0.994 24 G CA 0.781 45.682 45.100 -0.331 0.000 0.698 24 G HN 0.726 nan 8.290 nan 0.000 0.521 25 K N -0.567 119.302 120.400 -0.886 0.000 2.561 25 K HA 0.487 4.885 4.320 0.129 0.000 0.254 25 K C -0.126 176.127 176.600 -0.578 0.000 0.942 25 K CA -0.527 55.483 56.287 -0.462 0.000 0.818 25 K CB 2.572 34.944 32.500 -0.212 0.000 1.306 25 K HN 0.696 nan 8.250 nan 0.000 0.435 26 V N 2.124 121.821 119.914 -0.363 0.000 2.555 26 V HA 0.352 4.550 4.120 0.129 0.000 0.286 26 V C -0.612 175.315 176.094 -0.279 0.000 1.044 26 V CA 0.141 62.222 62.300 -0.365 0.000 1.026 26 V CB 1.308 32.805 31.823 -0.543 0.000 0.981 26 V HN 0.780 nan 8.190 nan 0.000 0.480 27 E N 6.172 126.248 120.200 -0.206 0.000 2.092 27 E HA 0.436 4.864 4.350 0.129 0.000 0.271 27 E C -0.523 175.979 176.600 -0.164 0.000 0.919 27 E CA -0.657 55.647 56.400 -0.159 0.000 0.760 27 E CB 0.907 30.534 29.700 -0.123 0.000 1.106 27 E HN 0.722 nan 8.360 nan 0.000 0.408 28 I N 5.693 126.182 120.570 -0.136 0.000 2.533 28 I HA 0.100 4.347 4.170 0.129 0.000 0.284 28 I C 0.358 176.364 176.117 -0.186 0.000 1.109 28 I CA -0.028 61.205 61.300 -0.113 0.000 1.412 28 I CB 0.044 38.016 38.000 -0.046 0.000 1.396 28 I HN 0.554 nan 8.210 nan 0.000 0.543 29 I N 5.732 126.191 120.570 -0.186 0.000 2.331 29 I HA 0.356 4.604 4.170 0.129 0.000 0.292 29 I C 0.709 176.720 176.117 -0.177 0.000 0.998 29 I CA -0.433 60.697 61.300 -0.282 0.000 1.267 29 I CB 1.400 39.274 38.000 -0.209 0.000 1.386 29 I HN 0.627 nan 8.210 nan 0.000 0.476 30 A N 5.610 128.310 122.820 -0.201 0.000 2.371 30 A HA 0.379 4.777 4.320 0.129 0.000 0.257 30 A C 0.130 177.675 177.584 -0.064 0.000 1.089 30 A CA -0.552 51.420 52.037 -0.109 0.000 0.794 30 A CB 0.181 19.120 19.000 -0.101 0.000 1.029 30 A HN 0.838 nan 8.150 nan 0.000 0.488 31 N N 0.766 119.447 118.700 -0.032 0.000 2.374 31 N HA 0.043 4.861 4.740 0.129 0.000 0.284 31 N C 0.520 176.027 175.510 -0.006 0.000 1.280 31 N CA 0.008 53.051 53.050 -0.012 0.000 0.963 31 N CB 0.043 38.526 38.487 -0.007 0.000 1.141 31 N HN 0.625 nan 8.380 nan 0.000 0.565 32 D N -1.713 118.686 120.400 -0.001 0.000 2.263 32 D HA -0.182 4.535 4.640 0.129 0.000 0.208 32 D C 0.619 176.917 176.300 -0.004 0.000 0.971 32 D CA 1.102 55.103 54.000 0.001 0.000 0.867 32 D CB -0.128 40.672 40.800 -0.001 0.000 0.929 32 D HN 0.421 nan 8.370 nan 0.000 0.492 33 Q N -0.234 119.561 119.800 -0.009 0.000 2.360 33 Q HA 0.186 4.604 4.340 0.129 0.000 0.202 33 Q C 1.493 177.486 176.000 -0.012 0.000 0.915 33 Q CA 0.764 56.560 55.803 -0.011 0.000 0.943 33 Q CB 0.485 29.215 28.738 -0.014 0.000 1.064 33 Q HN 0.572 nan 8.270 nan 0.000 0.511 34 G N 1.628 110.419 108.800 -0.014 0.000 2.143 34 G HA2 -0.205 3.832 3.960 0.129 0.000 0.249 34 G HA3 -0.205 3.832 3.960 0.129 0.000 0.249 34 G C -0.108 174.777 174.900 -0.026 0.000 0.981 34 G CA -0.108 44.979 45.100 -0.021 0.000 0.665 34 G HN 0.251 nan 8.290 nan 0.000 0.528 35 N N -0.070 118.618 118.700 -0.020 0.000 2.426 35 N HA 0.411 5.228 4.740 0.129 0.000 0.275 35 N C 1.296 176.793 175.510 -0.021 0.000 1.019 35 N CA -0.447 52.594 53.050 -0.015 0.000 0.941 35 N CB 1.091 39.583 38.487 0.009 0.000 1.123 35 N HN 0.315 nan 8.380 nan 0.000 0.486 36 R N -0.321 120.159 120.500 -0.033 0.000 2.236 36 R HA -0.005 4.412 4.340 0.129 0.000 0.208 36 R C 0.769 177.059 176.300 -0.017 0.000 1.036 36 R CA 0.650 56.725 56.100 -0.041 0.000 1.001 36 R CB 0.067 30.337 30.300 -0.050 0.000 0.896 36 R HN 0.628 nan 8.270 nan 0.000 0.464 37 T N -2.315 112.241 114.554 0.003 0.000 2.940 37 T HA 0.476 4.904 4.350 0.129 0.000 0.288 37 T C -0.198 174.596 174.700 0.157 0.000 1.033 37 T CA -0.725 61.419 62.100 0.074 0.000 1.033 37 T CB 2.570 71.466 68.868 0.047 0.000 1.079 37 T HN -0.202 nan 8.240 nan 0.000 0.496 38 T N 3.136 117.811 114.554 0.201 0.000 2.879 38 T HA 0.522 4.950 4.350 0.129 0.000 0.290 38 T C -2.902 171.851 174.700 0.089 0.000 0.993 38 T CA -1.181 60.994 62.100 0.125 0.000 0.975 38 T CB 1.535 70.430 68.868 0.045 0.000 0.981 38 T HN 0.441 nan 8.240 nan 0.000 0.439 39 P HA 0.086 nan 4.420 nan 0.000 0.261 39 P C -0.185 177.099 177.300 -0.025 0.000 1.183 39 P CA 0.010 62.904 63.100 -0.344 0.000 0.761 39 P CB 0.228 31.634 31.700 -0.490 0.000 0.785 40 S N 2.871 118.612 115.700 0.067 0.000 4.069 40 S HA 0.184 4.732 4.470 0.129 0.000 0.192 40 S C -0.469 174.174 174.600 0.073 0.000 1.441 40 S CA 0.152 58.387 58.200 0.059 0.000 0.994 40 S CB -1.173 62.037 63.200 0.017 0.000 1.456 40 S HN 0.315 nan 8.310 nan 0.000 0.458 41 Y N 0.023 120.236 120.300 -0.145 0.000 2.477 41 Y HA 0.556 5.183 4.550 0.128 0.000 0.347 41 Y C -0.224 175.552 175.900 -0.206 0.000 0.981 41 Y CA -1.250 56.763 58.100 -0.145 0.000 1.033 41 Y CB 1.668 40.037 38.460 -0.151 0.000 1.245 41 Y HN 0.070 nan 8.280 nan 0.000 0.455 42 V N 1.374 121.197 119.914 -0.151 0.000 2.638 42 V HA 0.941 5.139 4.120 0.129 0.000 0.306 42 V C -0.455 175.307 176.094 -0.553 0.000 1.052 42 V CA -1.128 60.938 62.300 -0.391 0.000 0.885 42 V CB 1.308 32.808 31.823 -0.538 0.000 0.999 42 V HN 0.870 nan 8.190 nan 0.000 0.424 43 A N 3.672 126.125 122.820 -0.611 0.000 2.355 43 A HA 0.976 5.374 4.320 0.129 0.000 0.324 43 A C -1.234 175.873 177.584 -0.795 0.000 1.117 43 A CA -0.462 51.258 52.037 -0.529 0.000 0.785 43 A CB 1.135 20.025 19.000 -0.182 0.000 1.254 43 A HN 0.678 nan 8.150 nan 0.000 0.453 44 F N 0.728 120.642 119.950 -0.061 0.000 2.426 44 F HA 0.586 5.190 4.527 0.128 0.000 0.348 44 F C 0.814 176.672 175.800 0.097 0.000 1.124 44 F CA -0.210 57.752 58.000 -0.064 0.000 1.008 44 F CB 2.408 41.382 39.000 -0.043 0.000 1.139 44 F HN 0.504 nan 8.300 nan 0.000 0.452 45 T N 0.826 115.572 114.554 0.320 0.000 2.927 45 T HA 0.158 4.586 4.350 0.129 0.000 0.286 45 T C 0.677 175.529 174.700 0.254 0.000 1.040 45 T CA -0.430 61.818 62.100 0.248 0.000 1.010 45 T CB 1.425 70.376 68.868 0.139 0.000 1.177 45 T HN 0.508 nan 8.240 nan 0.000 0.546 46 D N 0.555 121.044 120.400 0.149 0.000 2.263 46 D HA -0.046 4.672 4.640 0.129 0.000 0.208 46 D C 1.927 178.271 176.300 0.074 0.000 0.971 46 D CA 1.552 55.611 54.000 0.098 0.000 0.867 46 D CB 0.196 41.036 40.800 0.067 0.000 0.929 46 D HN 0.701 nan 8.370 nan 0.000 0.492 47 T N -3.620 110.994 114.554 0.099 0.000 2.980 47 T HA 0.099 4.527 4.350 0.129 0.000 0.252 47 T C 0.473 175.244 174.700 0.118 0.000 0.962 47 T CA -0.375 61.769 62.100 0.073 0.000 0.932 47 T CB 1.004 69.904 68.868 0.052 0.000 1.188 47 T HN 0.214 nan 8.240 nan 0.000 0.500 48 E N 0.126 120.453 120.200 0.211 0.000 2.412 48 E HA 0.477 4.905 4.350 0.129 0.000 0.279 48 E C -1.667 175.079 176.600 0.243 0.000 0.984 48 E CA -1.105 55.421 56.400 0.211 0.000 0.788 48 E CB 1.828 31.580 29.700 0.087 0.000 1.277 48 E HN 0.088 nan 8.360 nan 0.000 0.455 49 R N 1.961 122.518 120.500 0.095 0.000 2.338 49 R HA 0.463 4.881 4.340 0.129 0.000 0.317 49 R C -0.727 175.453 176.300 -0.200 0.000 0.968 49 R CA -0.565 55.402 56.100 -0.222 0.000 0.849 49 R CB 0.915 30.969 30.300 -0.410 0.000 1.128 49 R HN 0.463 nan 8.270 nan 0.000 0.448 50 L N 5.831 126.897 121.223 -0.262 0.000 2.309 50 L HA 0.570 4.988 4.340 0.129 0.000 0.282 50 L C -0.267 176.456 176.870 -0.246 0.000 1.036 50 L CA -0.644 54.077 54.840 -0.198 0.000 0.806 50 L CB 1.565 43.540 42.059 -0.141 0.000 1.220 50 L HN 0.475 nan 8.230 nan 0.000 0.429 51 I N 1.313 121.779 120.570 -0.172 0.000 2.608 51 I HA 0.740 4.987 4.170 0.129 0.000 0.295 51 I C 0.747 176.805 176.117 -0.098 0.000 1.049 51 I CA -0.530 60.680 61.300 -0.150 0.000 1.063 51 I CB 1.823 39.739 38.000 -0.140 0.000 1.248 51 I HN 0.803 nan 8.210 nan 0.000 0.424 52 G N 4.193 112.948 108.800 -0.075 0.000 2.514 52 G HA2 -0.257 3.781 3.960 0.129 0.000 0.265 52 G HA3 -0.257 3.781 3.960 0.129 0.000 0.265 52 G C 0.415 175.245 174.900 -0.118 0.000 1.150 52 G CA 0.397 45.453 45.100 -0.073 0.000 0.959 52 G HN 0.610 nan 8.290 nan 0.000 0.556 53 D N 0.908 121.248 120.400 -0.100 0.000 2.123 53 D HA -0.006 4.712 4.640 0.129 0.000 0.196 53 D C 2.809 179.040 176.300 -0.114 0.000 0.992 53 D CA 2.259 56.192 54.000 -0.113 0.000 0.833 53 D CB -0.672 40.089 40.800 -0.064 0.000 0.954 53 D HN 0.786 nan 8.370 nan 0.000 0.455 54 A N 1.407 124.173 122.820 -0.089 0.000 1.858 54 A HA -0.089 4.308 4.320 0.129 0.000 0.216 54 A C 2.393 179.922 177.584 -0.091 0.000 1.190 54 A CA 2.458 54.448 52.037 -0.078 0.000 0.617 54 A CB -0.818 18.142 19.000 -0.067 0.000 0.827 54 A HN 0.248 nan 8.150 nan 0.000 0.443 55 A N -0.338 122.419 122.820 -0.104 0.000 1.883 55 A HA -0.200 4.198 4.320 0.129 0.000 0.217 55 A C 2.134 179.660 177.584 -0.097 0.000 1.186 55 A CA 2.257 54.241 52.037 -0.088 0.000 0.624 55 A CB -0.493 18.460 19.000 -0.078 0.000 0.822 55 A HN 0.550 nan 8.150 nan 0.000 0.444 56 K N -0.286 119.960 120.400 -0.257 0.000 2.097 56 K HA -0.160 4.238 4.320 0.129 0.000 0.206 56 K C 1.661 178.109 176.600 -0.253 0.000 1.049 56 K CA 1.542 57.538 56.287 -0.485 0.000 0.933 56 K CB -0.176 31.870 32.500 -0.757 0.000 0.717 56 K HN 0.419 nan 8.250 nan 0.000 0.442 57 N N 1.014 119.612 118.700 -0.169 0.000 2.272 57 N HA -0.177 4.641 4.740 0.129 0.000 0.185 57 N C 0.926 176.398 175.510 -0.062 0.000 1.014 57 N CA 1.373 54.362 53.050 -0.102 0.000 0.870 57 N CB -0.030 38.410 38.487 -0.077 0.000 0.975 57 N HN 0.489 nan 8.380 nan 0.000 0.433 58 Q N -0.766 119.005 119.800 -0.048 0.000 2.172 58 Q HA 0.266 4.683 4.340 0.129 0.000 0.217 58 Q C 0.450 176.461 176.000 0.019 0.000 0.832 58 Q CA -0.073 55.723 55.803 -0.011 0.000 1.010 58 Q CB -0.044 28.692 28.738 -0.004 0.000 1.133 58 Q HN -0.050 nan 8.270 nan 0.000 0.489 59 V N 0.107 120.030 119.914 0.015 0.000 3.431 59 V HA 0.278 4.476 4.120 0.129 0.000 0.303 59 V C 0.786 176.916 176.094 0.061 0.000 1.179 59 V CA 1.149 63.489 62.300 0.066 0.000 1.284 59 V CB -0.565 31.306 31.823 0.080 0.000 1.036 59 V HN 0.619 nan 8.190 nan 0.000 0.425 60 A N -0.225 122.623 122.820 0.047 0.000 1.917 60 A HA 0.232 4.629 4.320 0.129 0.000 0.200 60 A C 1.618 179.234 177.584 0.054 0.000 1.671 60 A CA 0.600 52.666 52.037 0.049 0.000 1.034 60 A CB -0.182 18.837 19.000 0.031 0.000 1.057 60 A HN 0.474 nan 8.150 nan 0.000 0.507 61 M N 0.311 119.939 119.600 0.046 0.000 2.213 61 M HA 0.055 4.612 4.480 0.129 0.000 0.263 61 M C 0.655 176.995 176.300 0.066 0.000 1.062 61 M CA 1.321 56.650 55.300 0.048 0.000 1.105 61 M CB -0.569 32.054 32.600 0.038 0.000 1.385 61 M HN 0.445 nan 8.290 nan 0.000 0.417 62 N N -0.299 118.450 118.700 0.081 0.000 2.716 62 N HA 0.235 5.052 4.740 0.129 0.000 0.245 62 N C -2.412 173.184 175.510 0.143 0.000 1.495 62 N CA -1.184 51.931 53.050 0.108 0.000 0.759 62 N CB 1.016 39.566 38.487 0.105 0.000 1.261 62 N HN -0.111 nan 8.380 nan 0.000 0.515 63 P HA 0.080 nan 4.420 nan 0.000 0.245 63 P C 0.955 178.412 177.300 0.262 0.000 1.203 63 P CA 0.495 63.719 63.100 0.206 0.000 0.792 63 P CB 0.724 32.529 31.700 0.174 0.000 0.997 64 T N -0.504 114.182 114.554 0.220 0.000 3.010 64 T HA 0.089 4.517 4.350 0.129 0.000 0.252 64 T C 1.286 176.142 174.700 0.260 0.000 1.047 64 T CA 0.686 62.920 62.100 0.224 0.000 1.140 64 T CB -0.459 68.501 68.868 0.153 0.000 0.885 64 T HN -0.010 nan 8.240 nan 0.000 0.464 65 N N 1.620 120.475 118.700 0.259 0.000 2.295 65 N HA 0.105 4.922 4.740 0.129 0.000 0.221 65 N C -0.528 175.236 175.510 0.424 0.000 1.129 65 N CA 0.128 53.394 53.050 0.359 0.000 0.836 65 N CB 0.751 39.450 38.487 0.354 0.000 1.040 65 N HN 0.260 nan 8.380 nan 0.000 0.494 66 T N 1.095 115.837 114.554 0.313 0.000 2.772 66 T HA 0.375 4.803 4.350 0.129 0.000 0.288 66 T C 0.076 174.901 174.700 0.208 0.000 0.994 66 T CA -0.404 61.833 62.100 0.227 0.000 0.951 66 T CB 2.106 71.103 68.868 0.215 0.000 0.933 66 T HN -0.244 nan 8.240 nan 0.000 0.447 67 V N 5.728 125.603 119.914 -0.065 0.000 2.435 67 V HA 0.735 4.933 4.120 0.129 0.000 0.290 67 V C -0.339 175.441 176.094 -0.523 0.000 1.030 67 V CA -0.914 60.983 62.300 -0.671 0.000 0.881 67 V CB 0.577 31.965 31.823 -0.723 0.000 0.983 67 V HN 0.875 nan 8.190 nan 0.000 0.445 68 F N 0.252 119.668 119.950 -0.890 0.000 2.691 68 F HA 0.819 5.421 4.527 0.125 0.000 0.334 68 F C 0.404 175.840 175.800 -0.605 0.000 1.107 68 F CA -1.096 56.391 58.000 -0.855 0.000 0.991 68 F CB 1.155 39.374 39.000 -1.301 0.000 1.400 68 F HN 0.425 nan 8.300 nan 0.000 0.503 69 D N -0.474 119.727 120.400 -0.332 0.000 3.041 69 D HA -0.183 4.534 4.640 0.129 0.000 0.220 69 D C 1.062 177.168 176.300 -0.322 0.000 1.157 69 D CA 0.916 54.774 54.000 -0.236 0.000 0.876 69 D CB -1.171 39.455 40.800 -0.291 0.000 1.107 69 D HN 0.871 nan 8.370 nan 0.000 0.422 70 A N -0.147 122.471 122.820 -0.337 0.000 2.209 70 A HA -0.103 4.295 4.320 0.129 0.000 0.212 70 A C 1.989 179.534 177.584 -0.066 0.000 1.158 70 A CA 1.431 53.312 52.037 -0.260 0.000 0.742 70 A CB -0.110 18.733 19.000 -0.263 0.000 0.790 70 A HN 0.260 nan 8.150 nan 0.000 0.472 71 K N -0.052 120.355 120.400 0.011 0.000 2.288 71 K HA -0.015 4.383 4.320 0.129 0.000 0.201 71 K C 1.697 178.427 176.600 0.216 0.000 1.048 71 K CA 0.574 56.949 56.287 0.146 0.000 0.956 71 K CB -0.079 32.515 32.500 0.157 0.000 0.746 71 K HN 0.442 nan 8.250 nan 0.000 0.461 72 R N -0.043 120.569 120.500 0.187 0.000 2.307 72 R HA 0.034 4.451 4.340 0.129 0.000 0.199 72 R C 1.477 177.915 176.300 0.230 0.000 1.000 72 R CA 0.456 56.718 56.100 0.270 0.000 1.023 72 R CB 0.198 30.749 30.300 0.418 0.000 0.908 72 R HN 0.197 nan 8.270 nan 0.000 0.473 73 L N -0.467 120.834 121.223 0.131 0.000 2.717 73 L HA 0.266 4.683 4.340 0.129 0.000 0.239 73 L C 0.847 177.734 176.870 0.027 0.000 1.086 73 L CA -0.343 54.553 54.840 0.093 0.000 0.897 73 L CB 0.579 42.673 42.059 0.059 0.000 1.214 73 L HN 0.072 nan 8.230 nan 0.000 0.508 74 I N 1.247 121.819 120.570 0.004 0.000 2.752 74 I HA 0.008 4.256 4.170 0.129 0.000 0.289 74 I C 1.453 177.491 176.117 -0.131 0.000 1.197 74 I CA 1.295 62.575 61.300 -0.033 0.000 1.432 74 I CB 0.678 38.683 38.000 0.007 0.000 1.359 74 I HN 0.430 nan 8.210 nan 0.000 0.571 75 G N 6.095 114.837 108.800 -0.097 0.000 2.196 75 G HA2 -0.314 3.724 3.960 0.129 0.000 0.268 75 G HA3 -0.314 3.724 3.960 0.129 0.000 0.268 75 G C 0.448 175.287 174.900 -0.101 0.000 0.975 75 G CA 0.193 45.214 45.100 -0.131 0.000 0.648 75 G HN 0.650 nan 8.290 nan 0.000 0.538 76 R N 0.172 120.635 120.500 -0.062 0.000 2.536 76 R HA 0.563 4.981 4.340 0.129 0.000 0.279 76 R C 0.534 176.848 176.300 0.023 0.000 1.001 76 R CA -0.950 55.134 56.100 -0.026 0.000 1.027 76 R CB 0.756 31.048 30.300 -0.013 0.000 1.096 76 R HN 0.100 nan 8.270 nan 0.000 0.502 77 R N 1.319 121.840 120.500 0.034 0.000 2.582 77 R HA 0.020 4.438 4.340 0.129 0.000 0.271 77 R C 1.064 177.432 176.300 0.114 0.000 1.078 77 R CA -0.113 56.038 56.100 0.084 0.000 1.127 77 R CB 0.208 30.552 30.300 0.072 0.000 1.038 77 R HN 0.631 nan 8.270 nan 0.000 0.500 78 F N 1.254 121.225 119.950 0.035 0.000 2.154 78 F HA -0.228 4.379 4.527 0.135 0.000 0.301 78 F C 1.371 177.189 175.800 0.030 0.000 1.087 78 F CA 1.888 59.913 58.000 0.041 0.000 1.274 78 F CB 0.259 39.281 39.000 0.037 0.000 1.009 78 F HN 0.470 nan 8.300 nan 0.000 0.485 79 D N -0.110 120.400 120.400 0.182 0.000 2.339 79 D HA -0.065 4.653 4.640 0.129 0.000 0.217 79 D C 0.131 176.446 176.300 0.025 0.000 1.050 79 D CA 0.203 54.260 54.000 0.096 0.000 0.856 79 D CB -0.565 40.302 40.800 0.110 0.000 0.922 79 D HN 0.266 nan 8.370 nan 0.000 0.518 80 D N 0.670 121.076 120.400 0.010 0.000 2.583 80 D HA -0.080 4.638 4.640 0.129 0.000 0.232 80 D C 1.348 177.631 176.300 -0.028 0.000 1.128 80 D CA 0.064 54.061 54.000 -0.005 0.000 0.859 80 D CB 1.222 42.020 40.800 -0.004 0.000 1.169 80 D HN 0.040 nan 8.370 nan 0.000 0.481 81 A N 3.876 126.686 122.820 -0.018 0.000 1.971 81 A HA -0.215 4.183 4.320 0.129 0.000 0.222 81 A C 2.322 179.883 177.584 -0.038 0.000 1.182 81 A CA 1.889 53.911 52.037 -0.026 0.000 0.649 81 A CB -0.454 18.538 19.000 -0.015 0.000 0.818 81 A HN 0.550 nan 8.150 nan 0.000 0.458 82 V N -0.748 119.152 119.914 -0.023 0.000 2.379 82 V HA -0.174 4.024 4.120 0.129 0.000 0.245 82 V C 2.472 178.541 176.094 -0.041 0.000 1.044 82 V CA 1.729 64.023 62.300 -0.010 0.000 1.036 82 V CB -0.686 31.158 31.823 0.035 0.000 0.664 82 V HN 0.368 nan 8.190 nan 0.000 0.453 83 V N -0.274 119.608 119.914 -0.055 0.000 2.626 83 V HA -0.203 3.994 4.120 0.129 0.000 0.252 83 V C 2.555 178.505 176.094 -0.241 0.000 1.067 83 V CA 1.429 63.666 62.300 -0.105 0.000 1.081 83 V CB -0.607 31.122 31.823 -0.157 0.000 0.686 83 V HN 0.514 nan 8.190 nan 0.000 0.468 84 Q N -0.464 119.209 119.800 -0.212 0.000 2.020 84 Q HA -0.100 4.317 4.340 0.129 0.000 0.198 84 Q C 2.589 178.448 176.000 -0.235 0.000 0.974 84 Q CA 1.829 57.502 55.803 -0.217 0.000 0.829 84 Q CB -0.772 27.887 28.738 -0.133 0.000 0.894 84 Q HN 0.572 nan 8.270 nan 0.000 0.433 85 S N 1.218 116.807 115.700 -0.186 0.000 2.351 85 S HA -0.161 4.387 4.470 0.129 0.000 0.220 85 S C 1.267 175.699 174.600 -0.279 0.000 1.035 85 S CA 1.703 59.801 58.200 -0.170 0.000 1.031 85 S CB -0.192 62.960 63.200 -0.079 0.000 0.928 85 S HN 0.279 nan 8.310 nan 0.000 0.433 86 D N 0.658 120.830 120.400 -0.379 0.000 2.310 86 D HA -0.036 4.682 4.640 0.129 0.000 0.212 86 D C 1.722 177.159 176.300 -1.438 0.000 0.965 86 D CA 0.468 54.028 54.000 -0.733 0.000 0.879 86 D CB -0.337 39.986 40.800 -0.794 0.000 0.921 86 D HN 0.428 nan 8.370 nan 0.000 0.510 87 M N 0.721 119.724 119.600 -0.995 0.000 2.159 87 M HA -0.187 4.371 4.480 0.129 0.000 0.263 87 M C 2.229 178.143 176.300 -0.642 0.000 1.063 87 M CA 1.826 56.694 55.300 -0.720 0.000 1.110 87 M CB 0.051 32.430 32.600 -0.370 0.000 1.374 87 M HN -0.004 nan 8.290 nan 0.000 0.411 88 K N -0.558 119.394 120.400 -0.747 0.000 2.360 88 K HA -0.140 4.258 4.320 0.129 0.000 0.201 88 K C 1.014 177.140 176.600 -0.790 0.000 1.046 88 K CA 1.574 57.419 56.287 -0.737 0.000 0.945 88 K CB -1.277 30.747 32.500 -0.793 0.000 0.750 88 K HN 0.731 nan 8.250 nan 0.000 0.464 89 H N -2.348 116.446 119.070 -0.459 0.000 2.487 89 H HA 0.159 4.795 4.556 0.134 0.000 0.290 89 H C -1.004 174.207 175.328 -0.196 0.000 1.081 89 H CA -0.623 55.230 56.048 -0.326 0.000 1.116 89 H CB 0.001 29.559 29.762 -0.340 0.000 1.560 89 H HN 0.450 nan 8.280 nan 0.000 0.548 90 W N 2.725 123.834 121.300 -0.319 0.000 2.543 90 W HA 0.278 5.015 4.660 0.128 0.000 0.318 90 W C -1.944 174.203 176.519 -0.620 0.000 1.002 90 W CA -2.921 53.989 57.345 -0.726 0.000 1.302 90 W CB 1.366 29.996 29.460 -1.384 0.000 1.299 90 W HN -0.024 nan 8.180 nan 0.000 0.424 91 P HA -0.144 nan 4.420 nan 0.000 0.222 91 P C 0.480 177.809 177.300 0.047 0.000 1.147 91 P CA 0.904 64.024 63.100 0.034 0.000 0.790 91 P CB 0.032 31.839 31.700 0.180 0.000 0.780 92 F N -1.071 118.970 119.950 0.152 0.000 2.444 92 F HA 0.404 5.007 4.527 0.127 0.000 0.331 92 F C 0.855 176.706 175.800 0.084 0.000 1.167 92 F CA -1.681 56.373 58.000 0.091 0.000 1.262 92 F CB -0.298 38.724 39.000 0.038 0.000 1.196 92 F HN -0.328 nan 8.300 nan 0.000 0.583 93 M N 2.683 122.436 119.600 0.256 0.000 2.188 93 M HA 0.365 4.923 4.480 0.129 0.000 0.354 93 M C -1.244 175.196 176.300 0.233 0.000 1.342 93 M CA -0.431 54.971 55.300 0.170 0.000 1.117 93 M CB 0.610 33.272 32.600 0.103 0.000 1.670 93 M HN 0.547 nan 8.290 nan 0.000 0.466 94 V N 6.737 126.783 119.914 0.220 0.000 2.259 94 V HA 0.322 4.519 4.120 0.129 0.000 0.267 94 V C -0.081 176.228 176.094 0.358 0.000 1.051 94 V CA -0.814 61.653 62.300 0.278 0.000 0.830 94 V CB 0.149 32.121 31.823 0.248 0.000 1.080 94 V HN 0.643 nan 8.190 nan 0.000 0.467 95 V N 2.491 122.564 119.914 0.265 0.000 2.997 95 V HA 0.432 4.630 4.120 0.129 0.000 0.311 95 V C 0.399 176.549 176.094 0.092 0.000 1.066 95 V CA -0.825 61.569 62.300 0.158 0.000 1.039 95 V CB 1.827 33.654 31.823 0.007 0.000 1.081 95 V HN 0.762 nan 8.190 nan 0.000 0.467 96 N N 2.078 120.539 118.700 -0.399 0.000 2.558 96 N HA 0.172 4.990 4.740 0.129 0.000 0.233 96 N C -1.093 174.265 175.510 -0.255 0.000 1.038 96 N CA -0.220 52.436 53.050 -0.657 0.000 0.934 96 N CB 0.600 38.346 38.487 -1.234 0.000 1.175 96 N HN 0.862 nan 8.380 nan 0.000 0.512 97 D N 2.411 122.759 120.400 -0.085 0.000 2.396 97 D HA 0.402 5.120 4.640 0.129 0.000 0.225 97 D C 0.111 176.416 176.300 0.008 0.000 1.121 97 D CA -0.337 53.646 54.000 -0.028 0.000 0.853 97 D CB 0.401 41.214 40.800 0.021 0.000 1.043 97 D HN 0.559 nan 8.370 nan 0.000 0.500 98 A N 3.556 126.359 122.820 -0.029 0.000 2.560 98 A HA 0.067 4.464 4.320 0.129 0.000 0.299 98 A C 1.617 179.205 177.584 0.006 0.000 1.484 98 A CA 1.418 53.448 52.037 -0.011 0.000 0.749 98 A CB -2.026 16.981 19.000 0.013 0.000 1.072 98 A HN 1.759 nan 8.150 nan 0.000 0.426 99 G N -1.335 107.455 108.800 -0.015 0.000 2.184 99 G HA2 -0.234 3.803 3.960 0.129 0.000 0.264 99 G HA3 -0.234 3.803 3.960 0.129 0.000 0.264 99 G C 0.086 175.071 174.900 0.142 0.000 0.975 99 G CA 1.313 46.441 45.100 0.046 0.000 0.642 99 G HN 2.359 nan 8.290 nan 0.000 0.536 100 R N -0.267 120.323 120.500 0.150 0.000 2.532 100 R HA 0.625 5.043 4.340 0.129 0.000 0.297 100 R C -3.121 173.355 176.300 0.292 0.000 0.984 100 R CA -2.234 53.992 56.100 0.211 0.000 0.884 100 R CB 2.553 32.939 30.300 0.144 0.000 1.182 100 R HN 0.107 nan 8.270 nan 0.000 0.442 101 P HA 0.069 nan 4.420 nan 0.000 0.271 101 P C -1.065 176.389 177.300 0.257 0.000 1.226 101 P CA -0.039 63.309 63.100 0.413 0.000 0.765 101 P CB 0.910 32.782 31.700 0.287 0.000 0.835 102 K N 2.124 122.627 120.400 0.171 0.000 2.164 102 K HA 0.398 4.796 4.320 0.129 0.000 0.258 102 K C -0.491 176.138 176.600 0.047 0.000 0.951 102 K CA -1.118 55.183 56.287 0.022 0.000 0.844 102 K CB 1.924 34.311 32.500 -0.189 0.000 1.099 102 K HN 0.190 nan 8.250 nan 0.000 0.435 103 V N 3.810 123.739 119.914 0.025 0.000 2.455 103 V HA 0.054 4.251 4.120 0.129 0.000 0.273 103 V C -0.019 176.048 176.094 -0.045 0.000 1.045 103 V CA 0.024 62.348 62.300 0.039 0.000 0.976 103 V CB 1.155 32.967 31.823 -0.017 0.000 0.993 103 V HN 0.681 nan 8.190 nan 0.000 0.475 104 Q N 4.747 124.535 119.800 -0.020 0.000 2.282 104 Q HA 0.730 5.147 4.340 0.129 0.000 0.260 104 Q C -1.187 174.762 176.000 -0.085 0.000 0.964 104 Q CA -0.467 55.277 55.803 -0.098 0.000 0.880 104 Q CB 2.045 30.738 28.738 -0.075 0.000 1.286 104 Q HN 0.697 nan 8.270 nan 0.000 0.445 105 V N -0.210 119.603 119.914 -0.168 0.000 3.202 105 V HA 0.583 4.780 4.120 0.129 0.000 0.306 105 V C -1.276 174.777 176.094 -0.068 0.000 1.283 105 V CA -1.108 61.107 62.300 -0.141 0.000 1.065 105 V CB 2.141 33.730 31.823 -0.390 0.000 1.079 105 V HN 0.687 nan 8.190 nan 0.000 0.448 106 E N 1.338 121.562 120.200 0.039 0.000 2.166 106 E HA 0.527 4.954 4.350 0.129 0.000 0.275 106 E C -1.915 174.838 176.600 0.255 0.000 0.941 106 E CA -0.293 56.172 56.400 0.107 0.000 0.784 106 E CB 2.273 32.029 29.700 0.094 0.000 1.115 106 E HN 0.785 nan 8.360 nan 0.000 0.399 107 Y N 2.284 122.639 120.300 0.091 0.000 2.315 107 Y HA 0.154 4.782 4.550 0.131 0.000 0.324 107 Y C -0.177 175.789 175.900 0.110 0.000 1.062 107 Y CA -1.339 56.859 58.100 0.164 0.000 1.159 107 Y CB 0.554 39.166 38.460 0.254 0.000 1.145 107 Y HN 0.571 nan 8.280 nan 0.000 0.442 108 K N 4.588 124.997 120.400 0.014 0.000 3.077 108 K HA -0.246 4.152 4.320 0.129 0.000 0.264 108 K C 1.088 177.666 176.600 -0.036 0.000 1.008 108 K CA 1.063 57.294 56.287 -0.094 0.000 0.740 108 K CB -1.458 30.867 32.500 -0.292 0.000 1.273 108 K HN 1.397 nan 8.250 nan 0.000 0.477 109 G N 0.481 109.301 108.800 0.033 0.000 2.343 109 G HA2 -0.406 3.631 3.960 0.129 0.000 0.264 109 G HA3 -0.406 3.631 3.960 0.129 0.000 0.264 109 G C 0.029 174.934 174.900 0.009 0.000 0.989 109 G CA 1.208 46.325 45.100 0.027 0.000 0.627 109 G HN 0.700 nan 8.290 nan 0.000 0.549 110 E N 0.973 121.163 120.200 -0.017 0.000 2.338 110 E HA 0.420 4.848 4.350 0.129 0.000 0.272 110 E C -0.151 176.446 176.600 -0.005 0.000 1.029 110 E CA 0.010 56.395 56.400 -0.023 0.000 0.872 110 E CB 1.049 30.719 29.700 -0.050 0.000 1.015 110 E HN 0.077 nan 8.360 nan 0.000 0.417 111 T N 2.765 117.305 114.554 -0.022 0.000 2.884 111 T HA 0.155 4.583 4.350 0.129 0.000 0.298 111 T C -0.625 174.023 174.700 -0.087 0.000 0.998 111 T CA -0.383 61.694 62.100 -0.038 0.000 1.124 111 T CB 0.231 69.071 68.868 -0.045 0.000 0.931 111 T HN 0.304 nan 8.240 nan 0.000 0.531 112 K N 2.866 123.187 120.400 -0.132 0.000 2.469 112 K HA 0.534 4.931 4.320 0.129 0.000 0.254 112 K C -0.798 175.506 176.600 -0.493 0.000 0.939 112 K CA -0.784 55.326 56.287 -0.296 0.000 0.812 112 K CB 2.069 34.459 32.500 -0.184 0.000 1.301 112 K HN 0.697 nan 8.250 nan 0.000 0.433 113 S N 1.154 116.416 115.700 -0.729 0.000 2.568 113 S HA 0.859 5.407 4.470 0.129 0.000 0.293 113 S C -1.053 172.879 174.600 -1.113 0.000 1.089 113 S CA -0.677 57.097 58.200 -0.710 0.000 0.945 113 S CB 0.849 63.808 63.200 -0.401 0.000 1.077 113 S HN 0.369 nan 8.310 nan 0.000 0.485 114 F N 0.733 120.511 119.950 -0.287 0.000 2.581 114 F HA 0.472 5.076 4.527 0.129 0.000 0.311 114 F C -0.754 174.902 175.800 -0.240 0.000 1.113 114 F CA -1.066 56.768 58.000 -0.276 0.000 0.935 114 F CB 1.180 40.093 39.000 -0.144 0.000 1.232 114 F HN 0.604 nan 8.300 nan 0.000 0.445 115 Y N 1.753 122.138 120.300 0.142 0.000 2.457 115 Y HA 0.176 4.803 4.550 0.128 0.000 0.341 115 Y C -1.536 174.409 175.900 0.076 0.000 1.240 115 Y CA -1.676 56.477 58.100 0.088 0.000 1.437 115 Y CB -0.146 38.352 38.460 0.062 0.000 1.328 115 Y HN 0.402 nan 8.280 nan 0.000 0.588 116 P HA -0.211 nan 4.420 nan 0.000 0.220 116 P C 0.898 178.229 177.300 0.053 0.000 1.144 116 P CA 1.747 64.888 63.100 0.068 0.000 0.800 116 P CB 0.216 31.941 31.700 0.041 0.000 0.772 117 E N -0.432 119.827 120.200 0.099 0.000 2.472 117 E HA -0.039 4.389 4.350 0.129 0.000 0.196 117 E C 1.200 177.843 176.600 0.071 0.000 1.033 117 E CA 0.517 56.954 56.400 0.062 0.000 0.886 117 E CB -0.411 29.315 29.700 0.044 0.000 0.944 117 E HN 0.320 nan 8.360 nan 0.000 0.492 118 E N 1.040 121.316 120.200 0.128 0.000 2.112 118 E HA -0.031 4.396 4.350 0.129 0.000 0.190 118 E C 2.160 178.723 176.600 -0.062 0.000 0.979 118 E CA 0.932 57.391 56.400 0.098 0.000 0.814 118 E CB 0.141 30.000 29.700 0.264 0.000 0.762 118 E HN 0.051 nan 8.360 nan 0.000 0.460 119 V N 1.151 121.017 119.914 -0.082 0.000 2.407 119 V HA -0.202 3.995 4.120 0.129 0.000 0.248 119 V C 2.165 178.187 176.094 -0.119 0.000 1.055 119 V CA 1.727 63.934 62.300 -0.155 0.000 1.049 119 V CB -0.185 31.561 31.823 -0.130 0.000 0.662 119 V HN 0.175 nan 8.190 nan 0.000 0.455 120 S N -0.057 115.605 115.700 -0.064 0.000 2.458 120 S HA -0.085 4.462 4.470 0.129 0.000 0.223 120 S C 2.207 176.784 174.600 -0.037 0.000 1.019 120 S CA 1.099 59.272 58.200 -0.046 0.000 0.937 120 S CB -0.064 63.128 63.200 -0.012 0.000 0.788 120 S HN 0.814 nan 8.310 nan 0.000 0.511 121 S N 1.816 117.498 115.700 -0.030 0.000 2.383 121 S HA -0.067 4.480 4.470 0.129 0.000 0.227 121 S C 1.855 176.425 174.600 -0.050 0.000 1.026 121 S CA 0.893 59.078 58.200 -0.025 0.000 0.981 121 S CB -0.492 62.706 63.200 -0.002 0.000 0.818 121 S HN 0.376 nan 8.310 nan 0.000 0.472 122 M N 1.111 120.657 119.600 -0.090 0.000 2.065 122 M HA -0.079 4.478 4.480 0.129 0.000 0.259 122 M C 2.334 178.574 176.300 -0.099 0.000 1.069 122 M CA 1.702 56.930 55.300 -0.121 0.000 1.110 122 M CB -0.800 31.679 32.600 -0.201 0.000 1.328 122 M HN 0.237 nan 8.290 nan 0.000 0.405 123 V N 0.812 120.670 119.914 -0.093 0.000 2.282 123 V HA -0.294 3.904 4.120 0.129 0.000 0.249 123 V C 2.258 178.327 176.094 -0.041 0.000 1.057 123 V CA 1.896 64.158 62.300 -0.064 0.000 1.032 123 V CB -0.747 31.044 31.823 -0.053 0.000 0.645 123 V HN 0.475 nan 8.190 nan 0.000 0.447 124 L N -0.666 120.537 121.223 -0.033 0.000 2.141 124 L HA -0.132 4.286 4.340 0.129 0.000 0.209 124 L C 2.594 179.452 176.870 -0.021 0.000 1.094 124 L CA 1.593 56.421 54.840 -0.020 0.000 0.763 124 L CB -0.912 41.139 42.059 -0.013 0.000 0.908 124 L HN 0.347 nan 8.230 nan 0.000 0.437 125 T N -0.469 114.067 114.554 -0.029 0.000 2.684 125 T HA -0.247 4.181 4.350 0.129 0.000 0.267 125 T C 1.922 176.606 174.700 -0.026 0.000 1.036 125 T CA 1.643 63.727 62.100 -0.026 0.000 1.148 125 T CB -0.118 68.729 68.868 -0.035 0.000 0.863 125 T HN 0.092 nan 8.240 nan 0.000 0.436 126 K N 0.958 121.336 120.400 -0.036 0.000 2.044 126 K HA -0.061 4.337 4.320 0.129 0.000 0.210 126 K C 2.092 178.683 176.600 -0.016 0.000 1.049 126 K CA 1.453 57.721 56.287 -0.031 0.000 0.927 126 K CB -0.355 32.120 32.500 -0.042 0.000 0.713 126 K HN 0.149 nan 8.250 nan 0.000 0.443 127 M N 0.753 120.345 119.600 -0.013 0.000 2.229 127 M HA -0.060 4.497 4.480 0.129 0.000 0.264 127 M C 2.038 178.339 176.300 0.001 0.000 1.063 127 M CA 1.494 56.791 55.300 -0.004 0.000 1.114 127 M CB -0.872 31.727 32.600 -0.003 0.000 1.387 127 M HN 0.204 nan 8.290 nan 0.000 0.420 128 K N 0.695 121.094 120.400 -0.001 0.000 2.002 128 K HA -0.169 4.229 4.320 0.129 0.000 0.209 128 K C 1.837 178.442 176.600 0.008 0.000 1.048 128 K CA 1.505 57.794 56.287 0.003 0.000 0.930 128 K CB 0.033 32.533 32.500 -0.001 0.000 0.714 128 K HN 0.351 nan 8.250 nan 0.000 0.438 129 E N 0.585 120.787 120.200 0.004 0.000 2.085 129 E HA -0.201 4.227 4.350 0.129 0.000 0.194 129 E C 2.097 178.707 176.600 0.017 0.000 0.994 129 E CA 1.437 57.841 56.400 0.006 0.000 0.801 129 E CB -0.145 29.554 29.700 -0.002 0.000 0.743 129 E HN 0.333 nan 8.360 nan 0.000 0.453 130 I N 1.017 121.596 120.570 0.016 0.000 2.151 130 I HA -0.348 3.899 4.170 0.129 0.000 0.243 130 I C 2.496 178.647 176.117 0.058 0.000 1.080 130 I CA 1.251 62.567 61.300 0.026 0.000 1.339 130 I CB -0.287 37.719 38.000 0.010 0.000 1.039 130 I HN 0.128 nan 8.210 nan 0.000 0.409 131 A N 0.334 123.186 122.820 0.054 0.000 1.855 131 A HA -0.199 4.199 4.320 0.129 0.000 0.215 131 A C 2.178 179.814 177.584 0.087 0.000 1.191 131 A CA 1.525 53.615 52.037 0.088 0.000 0.613 131 A CB -0.626 18.408 19.000 0.056 0.000 0.829 131 A HN 0.447 nan 8.150 nan 0.000 0.442 132 E N 0.024 120.250 120.200 0.043 0.000 2.118 132 E HA -0.167 4.261 4.350 0.129 0.000 0.195 132 E C 2.160 178.772 176.600 0.020 0.000 0.992 132 E CA 1.001 57.413 56.400 0.020 0.000 0.804 132 E CB -0.321 29.385 29.700 0.010 0.000 0.741 132 E HN 0.620 nan 8.360 nan 0.000 0.458 133 A N 0.670 123.516 122.820 0.043 0.000 2.015 133 A HA -0.182 4.216 4.320 0.129 0.000 0.219 133 A C 1.956 179.586 177.584 0.076 0.000 1.163 133 A CA 1.133 53.198 52.037 0.046 0.000 0.646 133 A CB -0.460 18.569 19.000 0.049 0.000 0.806 133 A HN 0.412 nan 8.150 nan 0.000 0.448 134 Y N -0.175 120.116 120.300 -0.016 0.000 2.347 134 Y HA 0.171 4.799 4.550 0.130 0.000 0.294 134 Y C 1.616 177.505 175.900 -0.018 0.000 1.117 134 Y CA 1.271 59.361 58.100 -0.017 0.000 1.184 134 Y CB -0.024 38.423 38.460 -0.022 0.000 1.047 134 Y HN 0.160 nan 8.280 nan 0.000 0.546 135 L N -0.892 120.180 121.223 -0.252 0.000 2.408 135 L HA 0.304 4.721 4.340 0.129 0.000 0.215 135 L C 1.572 178.333 176.870 -0.182 0.000 1.081 135 L CA 0.610 55.267 54.840 -0.305 0.000 0.840 135 L CB -0.323 41.653 42.059 -0.138 0.000 1.002 135 L HN 0.326 nan 8.230 nan 0.000 0.468 136 G N 1.348 110.083 108.800 -0.108 0.000 2.212 136 G HA2 -0.251 3.786 3.960 0.129 0.000 0.255 136 G HA3 -0.251 3.786 3.960 0.129 0.000 0.255 136 G C -0.055 174.813 174.900 -0.054 0.000 1.062 136 G CA 0.206 45.263 45.100 -0.071 0.000 0.815 136 G HN 0.367 nan 8.290 nan 0.000 0.497 137 K N -0.892 119.482 120.400 -0.044 0.000 2.536 137 K HA 0.541 4.938 4.320 0.129 0.000 0.269 137 K C -0.185 176.403 176.600 -0.019 0.000 0.965 137 K CA -0.828 55.440 56.287 -0.032 0.000 0.860 137 K CB 1.454 33.930 32.500 -0.039 0.000 1.423 137 K HN 0.052 nan 8.250 nan 0.000 0.438 138 T N 1.220 115.766 114.554 -0.013 0.000 2.919 138 T HA 0.212 4.639 4.350 0.129 0.000 0.302 138 T C -0.513 174.184 174.700 -0.005 0.000 1.031 138 T CA -0.241 61.855 62.100 -0.007 0.000 1.127 138 T CB 0.563 69.428 68.868 -0.005 0.000 0.952 138 T HN 0.128 nan 8.240 nan 0.000 0.540 139 V N 3.573 123.487 119.914 -0.001 0.000 2.407 139 V HA 0.436 4.634 4.120 0.129 0.000 0.291 139 V C 1.009 177.104 176.094 0.001 0.000 1.018 139 V CA -0.343 61.958 62.300 0.001 0.000 0.842 139 V CB 1.652 33.479 31.823 0.006 0.000 0.996 139 V HN 1.175 nan 8.190 nan 0.000 0.426 140 T N 1.264 115.818 114.554 0.000 0.000 3.028 140 T HA 0.193 4.620 4.350 0.129 0.000 0.250 140 T C 0.614 175.313 174.700 -0.001 0.000 0.979 140 T CA -0.087 62.013 62.100 0.000 0.000 1.004 140 T CB 0.187 69.055 68.868 0.000 0.000 1.120 140 T HN 0.426 nan 8.240 nan 0.000 0.482 141 N N 2.495 121.194 118.700 -0.001 0.000 2.472 141 N HA 0.707 5.525 4.740 0.129 0.000 0.277 141 N C -0.834 174.674 175.510 -0.004 0.000 1.081 141 N CA 0.012 53.060 53.050 -0.003 0.000 0.973 141 N CB 1.422 39.907 38.487 -0.003 0.000 1.105 141 N HN 0.725 nan 8.380 nan 0.000 0.470 142 A N 1.197 124.013 122.820 -0.007 0.000 2.547 142 A HA 0.545 4.943 4.320 0.129 0.000 0.297 142 A C -1.032 176.542 177.584 -0.016 0.000 1.056 142 A CA -0.639 51.392 52.037 -0.010 0.000 0.688 142 A CB 1.058 20.053 19.000 -0.008 0.000 1.282 142 A HN 0.332 nan 8.150 nan 0.000 0.400 143 V N 1.878 121.778 119.914 -0.022 0.000 2.439 143 V HA 0.482 4.680 4.120 0.129 0.000 0.282 143 V C -0.172 175.904 176.094 -0.029 0.000 1.039 143 V CA -0.379 61.903 62.300 -0.030 0.000 0.913 143 V CB 1.486 33.284 31.823 -0.042 0.000 0.983 143 V HN 0.663 nan 8.190 nan 0.000 0.460 144 V N 4.196 124.092 119.914 -0.029 0.000 2.417 144 V HA 0.478 4.676 4.120 0.129 0.000 0.291 144 V C 0.435 176.500 176.094 -0.049 0.000 1.024 144 V CA -0.530 61.752 62.300 -0.030 0.000 0.861 144 V CB 1.898 33.712 31.823 -0.016 0.000 0.985 144 V HN 1.018 nan 8.190 nan 0.000 0.436 145 T N 2.264 116.778 114.554 -0.066 0.000 2.918 145 T HA 0.805 5.232 4.350 0.129 0.000 0.283 145 T C -0.302 174.306 174.700 -0.153 0.000 1.001 145 T CA -0.508 61.529 62.100 -0.106 0.000 1.041 145 T CB 1.743 70.546 68.868 -0.108 0.000 1.028 145 T HN 0.963 nan 8.240 nan 0.000 0.511 146 V N -2.128 117.644 119.914 -0.236 0.000 3.159 146 V HA 0.777 4.975 4.120 0.129 0.000 0.308 146 V C -3.203 172.532 176.094 -0.598 0.000 1.190 146 V CA -3.297 58.721 62.300 -0.470 0.000 1.037 146 V CB 1.418 33.028 31.823 -0.355 0.000 1.060 146 V HN 0.711 nan 8.190 nan 0.000 0.437 147 P HA 0.284 nan 4.420 nan 0.000 0.269 147 P C 0.715 177.630 177.300 -0.643 0.000 1.209 147 P CA 0.568 63.144 63.100 -0.874 0.000 0.776 147 P CB 0.980 31.839 31.700 -1.403 0.000 0.876 148 A N 3.274 125.892 122.820 -0.337 0.000 1.940 148 A HA -0.225 4.173 4.320 0.129 0.000 0.219 148 A C 1.689 179.242 177.584 -0.052 0.000 1.176 148 A CA 1.788 53.745 52.037 -0.133 0.000 0.631 148 A CB -1.816 17.166 19.000 -0.031 0.000 0.814 148 A HN 0.752 nan 8.150 nan 0.000 0.446 149 Y N -2.759 117.566 120.300 0.041 0.000 2.632 149 Y HA 0.359 5.001 4.550 0.153 0.000 0.301 149 Y C 0.476 176.522 175.900 0.244 0.000 1.172 149 Y CA -1.287 56.876 58.100 0.105 0.000 1.328 149 Y CB -1.251 37.253 38.460 0.073 0.000 1.016 149 Y HN 0.169 nan 8.280 nan 0.000 0.529 150 F N 3.901 123.639 119.950 -0.354 0.000 2.607 150 F HA -0.054 4.547 4.527 0.124 0.000 0.374 150 F C 1.030 176.803 175.800 -0.044 0.000 1.104 150 F CA -0.652 57.245 58.000 -0.172 0.000 1.296 150 F CB 0.357 39.228 39.000 -0.216 0.000 1.085 150 F HN 0.301 nan 8.300 nan 0.000 0.584 151 N N 1.609 120.332 118.700 0.038 0.000 2.374 151 N HA 0.020 4.838 4.740 0.129 0.000 0.284 151 N C 0.379 175.885 175.510 -0.005 0.000 1.280 151 N CA -0.358 52.701 53.050 0.015 0.000 0.963 151 N CB 0.196 38.681 38.487 -0.004 0.000 1.141 151 N HN 0.397 nan 8.380 nan 0.000 0.565 152 D N -1.017 119.379 120.400 -0.007 0.000 2.117 152 D HA -0.123 4.595 4.640 0.129 0.000 0.197 152 D C 1.702 177.982 176.300 -0.035 0.000 0.987 152 D CA 1.866 55.860 54.000 -0.010 0.000 0.829 152 D CB -0.434 40.362 40.800 -0.006 0.000 0.961 152 D HN 0.670 nan 8.370 nan 0.000 0.460 153 S N 0.144 115.808 115.700 -0.059 0.000 2.414 153 S HA -0.095 4.452 4.470 0.129 0.000 0.227 153 S C 1.902 176.428 174.600 -0.124 0.000 1.022 153 S CA 0.455 58.610 58.200 -0.076 0.000 0.958 153 S CB -0.270 62.891 63.200 -0.066 0.000 0.797 153 S HN 0.255 nan 8.310 nan 0.000 0.493 154 Q N 1.313 120.983 119.800 -0.217 0.000 2.046 154 Q HA 0.007 4.425 4.340 0.129 0.000 0.200 154 Q C 2.494 178.399 176.000 -0.158 0.000 0.975 154 Q CA 1.268 56.822 55.803 -0.416 0.000 0.836 154 Q CB -0.201 27.914 28.738 -1.039 0.000 0.896 154 Q HN 0.570 nan 8.270 nan 0.000 0.428 155 R N 0.340 120.838 120.500 -0.002 0.000 2.091 155 R HA -0.200 4.217 4.340 0.129 0.000 0.238 155 R C 2.290 178.612 176.300 0.036 0.000 1.136 155 R CA 1.531 57.686 56.100 0.091 0.000 0.959 155 R CB -0.230 30.114 30.300 0.073 0.000 0.856 155 R HN 0.165 nan 8.270 nan 0.000 0.437 156 Q N 0.668 120.466 119.800 -0.002 0.000 2.172 156 Q HA -0.000 4.417 4.340 0.129 0.000 0.200 156 Q C 1.837 177.828 176.000 -0.015 0.000 0.964 156 Q CA 1.645 57.442 55.803 -0.010 0.000 0.855 156 Q CB -0.021 28.704 28.738 -0.022 0.000 0.918 156 Q HN 0.345 nan 8.270 nan 0.000 0.444 157 A N -0.927 121.876 122.820 -0.028 0.000 1.970 157 A HA -0.067 4.330 4.320 0.129 0.000 0.216 157 A C 2.155 179.741 177.584 0.004 0.000 1.170 157 A CA 1.535 53.556 52.037 -0.026 0.000 0.645 157 A CB -0.674 18.298 19.000 -0.047 0.000 0.816 157 A HN 0.450 nan 8.150 nan 0.000 0.447 158 T N 0.195 114.768 114.554 0.032 0.000 2.643 158 T HA -0.166 4.262 4.350 0.129 0.000 0.264 158 T C 1.990 176.710 174.700 0.033 0.000 1.045 158 T CA 1.749 63.886 62.100 0.062 0.000 1.155 158 T CB -0.268 68.678 68.868 0.130 0.000 0.863 158 T HN 0.657 nan 8.240 nan 0.000 0.420 159 K N 1.140 121.555 120.400 0.026 0.000 2.059 159 K HA -0.246 4.152 4.320 0.129 0.000 0.212 159 K C 1.804 178.408 176.600 0.007 0.000 1.050 159 K CA 2.154 58.448 56.287 0.012 0.000 0.927 159 K CB -0.278 32.226 32.500 0.007 0.000 0.714 159 K HN 0.179 nan 8.250 nan 0.000 0.447 160 D N 0.286 120.688 120.400 0.003 0.000 2.097 160 D HA -0.139 4.578 4.640 0.129 0.000 0.195 160 D C 1.946 178.251 176.300 0.009 0.000 0.989 160 D CA 1.494 55.494 54.000 0.000 0.000 0.827 160 D CB -0.555 40.238 40.800 -0.012 0.000 0.966 160 D HN 0.421 nan 8.370 nan 0.000 0.456 161 A N 0.996 123.824 122.820 0.014 0.000 1.915 161 A HA -0.205 4.193 4.320 0.129 0.000 0.220 161 A C 2.417 180.007 177.584 0.009 0.000 1.198 161 A CA 2.684 54.730 52.037 0.015 0.000 0.647 161 A CB -1.340 17.669 19.000 0.016 0.000 0.825 161 A HN 0.343 nan 8.150 nan 0.000 0.456 162 G N -1.837 106.968 108.800 0.008 0.000 2.422 162 G HA2 -0.106 3.931 3.960 0.129 0.000 0.218 162 G HA3 -0.106 3.931 3.960 0.129 0.000 0.218 162 G C 1.545 176.448 174.900 0.004 0.000 1.146 162 G CA 1.692 46.794 45.100 0.004 0.000 0.769 162 G HN 0.491 nan 8.290 nan 0.000 0.547 163 T N 1.185 115.743 114.554 0.006 0.000 2.851 163 T HA 0.045 4.472 4.350 0.129 0.000 0.262 163 T C 2.396 177.103 174.700 0.011 0.000 1.043 163 T CA 0.646 62.750 62.100 0.006 0.000 1.140 163 T CB -0.098 68.772 68.868 0.005 0.000 0.872 163 T HN 0.222 nan 8.240 nan 0.000 0.446 164 I N 1.741 122.320 120.570 0.015 0.000 2.208 164 I HA -0.200 4.048 4.170 0.129 0.000 0.245 164 I C 2.753 178.881 176.117 0.019 0.000 1.097 164 I CA 1.184 62.498 61.300 0.024 0.000 1.363 164 I CB -0.382 37.639 38.000 0.036 0.000 1.051 164 I HN 0.196 nan 8.210 nan 0.000 0.413 165 A N 0.182 123.008 122.820 0.010 0.000 2.239 165 A HA 0.162 4.559 4.320 0.129 0.000 0.209 165 A C 1.879 179.465 177.584 0.004 0.000 1.171 165 A CA 1.003 53.042 52.037 0.003 0.000 0.768 165 A CB -0.777 18.221 19.000 -0.004 0.000 0.790 165 A HN 0.648 nan 8.150 nan 0.000 0.478 166 G N -1.732 107.072 108.800 0.007 0.000 2.141 166 G HA2 -0.194 3.843 3.960 0.129 0.000 0.231 166 G HA3 -0.194 3.843 3.960 0.129 0.000 0.231 166 G C 0.020 174.922 174.900 0.004 0.000 0.984 166 G CA 0.156 45.260 45.100 0.007 0.000 0.660 166 G HN 0.433 nan 8.290 nan 0.000 0.525 167 L N 0.566 121.791 121.223 0.003 0.000 2.349 167 L HA 0.371 4.788 4.340 0.129 0.000 0.275 167 L C 0.680 177.550 176.870 0.001 0.000 1.115 167 L CA -0.838 54.002 54.840 0.001 0.000 0.820 167 L CB 1.006 43.064 42.059 -0.001 0.000 1.135 167 L HN 0.156 nan 8.230 nan 0.000 0.445 168 N N 2.518 121.218 118.700 -0.001 0.000 2.555 168 N HA 0.115 4.933 4.740 0.129 0.000 0.244 168 N C -0.781 174.727 175.510 -0.004 0.000 1.114 168 N CA -0.309 52.740 53.050 -0.001 0.000 0.963 168 N CB 0.529 39.015 38.487 -0.001 0.000 1.276 168 N HN 0.288 nan 8.380 nan 0.000 0.510 169 V N 5.660 125.571 119.914 -0.004 0.000 2.403 169 V HA -0.006 4.192 4.120 0.129 0.000 0.265 169 V C 1.711 177.800 176.094 -0.008 0.000 1.034 169 V CA 0.011 62.308 62.300 -0.006 0.000 1.036 169 V CB 0.006 31.826 31.823 -0.004 0.000 1.032 169 V HN 0.666 nan 8.190 nan 0.000 0.478 170 L N 3.903 125.120 121.223 -0.011 0.000 2.217 170 L HA 0.129 4.546 4.340 0.129 0.000 0.211 170 L C 1.221 178.082 176.870 -0.015 0.000 1.107 170 L CA 1.151 55.983 54.840 -0.013 0.000 0.783 170 L CB -0.149 41.900 42.059 -0.015 0.000 0.919 170 L HN 0.635 nan 8.230 nan 0.000 0.442 171 R N -0.632 119.857 120.500 -0.019 0.000 2.833 171 R HA 0.299 4.717 4.340 0.129 0.000 0.259 171 R C -1.818 174.466 176.300 -0.027 0.000 1.047 171 R CA -0.591 55.495 56.100 -0.023 0.000 0.916 171 R CB 1.259 31.541 30.300 -0.030 0.000 1.259 171 R HN -0.201 nan 8.270 nan 0.000 0.482 172 I N 5.482 126.037 120.570 -0.026 0.000 2.307 172 I HA 0.353 4.600 4.170 0.129 0.000 0.289 172 I C 0.063 176.149 176.117 -0.051 0.000 1.021 172 I CA -0.338 60.944 61.300 -0.030 0.000 1.224 172 I CB 0.996 38.991 38.000 -0.010 0.000 1.376 172 I HN 0.508 nan 8.210 nan 0.000 0.470 173 I N 5.972 126.497 120.570 -0.076 0.000 2.493 173 I HA 0.290 4.538 4.170 0.129 0.000 0.298 173 I C 0.412 176.450 176.117 -0.131 0.000 0.998 173 I CA -0.801 60.433 61.300 -0.110 0.000 1.137 173 I CB 1.508 39.431 38.000 -0.128 0.000 1.310 173 I HN 0.421 nan 8.210 nan 0.000 0.445 174 N N 3.798 122.410 118.700 -0.148 0.000 2.492 174 N HA 0.034 4.851 4.740 0.129 0.000 0.260 174 N C 0.829 176.240 175.510 -0.164 0.000 1.215 174 N CA 0.153 53.108 53.050 -0.160 0.000 0.923 174 N CB 0.996 39.404 38.487 -0.132 0.000 1.092 174 N HN 0.568 nan 8.380 nan 0.000 0.448 175 E N 2.204 122.299 120.200 -0.174 0.000 2.070 175 E HA -0.188 4.239 4.350 0.129 0.000 0.197 175 E C -0.824 175.722 176.600 -0.090 0.000 1.004 175 E CA 1.421 57.741 56.400 -0.134 0.000 0.805 175 E CB -0.427 29.184 29.700 -0.147 0.000 0.744 175 E HN 0.621 nan 8.360 nan 0.000 0.451 176 P HA -0.066 nan 4.420 nan 0.000 0.225 176 P C 1.025 178.299 177.300 -0.044 0.000 1.156 176 P CA 1.222 64.306 63.100 -0.026 0.000 0.787 176 P CB 0.182 31.879 31.700 -0.004 0.000 0.802 177 T N 0.612 115.079 114.554 -0.146 0.000 2.737 177 T HA -0.066 4.361 4.350 0.129 0.000 0.265 177 T C 2.121 176.612 174.700 -0.349 0.000 1.038 177 T CA 1.794 63.668 62.100 -0.377 0.000 1.144 177 T CB -0.829 67.710 68.868 -0.547 0.000 0.866 177 T HN 0.069 nan 8.240 nan 0.000 0.434 178 A N 1.428 124.116 122.820 -0.219 0.000 1.908 178 A HA 0.070 4.467 4.320 0.129 0.000 0.218 178 A C 2.601 180.154 177.584 -0.052 0.000 1.181 178 A CA 2.002 53.960 52.037 -0.132 0.000 0.627 178 A CB -1.073 17.871 19.000 -0.094 0.000 0.818 178 A HN 0.518 nan 8.150 nan 0.000 0.445 179 A N -0.266 122.542 122.820 -0.021 0.000 1.898 179 A HA 0.223 4.620 4.320 0.129 0.000 0.216 179 A C 2.530 180.193 177.584 0.132 0.000 1.181 179 A CA 1.954 54.015 52.037 0.039 0.000 0.620 179 A CB -1.102 17.945 19.000 0.079 0.000 0.819 179 A HN 1.084 nan 8.150 nan 0.000 0.442 180 A N 0.404 123.311 122.820 0.145 0.000 1.873 180 A HA -0.204 4.194 4.320 0.129 0.000 0.218 180 A C 2.098 179.825 177.584 0.239 0.000 1.193 180 A CA 1.803 53.988 52.037 0.247 0.000 0.629 180 A CB -0.834 18.389 19.000 0.371 0.000 0.826 180 A HN 0.522 nan 8.150 nan 0.000 0.447 181 I N -0.124 120.528 120.570 0.137 0.000 2.194 181 I HA -0.358 3.889 4.170 0.129 0.000 0.246 181 I C 2.957 179.134 176.117 0.101 0.000 1.093 181 I CA 1.162 62.538 61.300 0.126 0.000 1.355 181 I CB -0.469 37.531 38.000 0.001 0.000 1.046 181 I HN 0.388 nan 8.210 nan 0.000 0.413 182 A N 0.210 123.055 122.820 0.041 0.000 1.917 182 A HA -0.253 4.144 4.320 0.129 0.000 0.219 182 A C 2.015 179.469 177.584 -0.216 0.000 1.182 182 A CA 1.758 53.746 52.037 -0.082 0.000 0.633 182 A CB -1.092 17.684 19.000 -0.373 0.000 0.819 182 A HN 0.544 nan 8.150 nan 0.000 0.448 183 Y N -0.661 119.629 120.300 -0.015 0.000 2.471 183 Y HA 0.329 4.956 4.550 0.127 0.000 0.286 183 Y C 1.710 177.628 175.900 0.029 0.000 1.188 183 Y CA 0.245 58.333 58.100 -0.020 0.000 1.286 183 Y CB -0.022 38.425 38.460 -0.023 0.000 1.072 183 Y HN 0.471 nan 8.280 nan 0.000 0.517 184 G N 0.903 109.806 108.800 0.172 0.000 2.273 184 G HA2 -0.306 3.732 3.960 0.129 0.000 0.280 184 G HA3 -0.306 3.732 3.960 0.129 0.000 0.280 184 G C 0.796 175.769 174.900 0.121 0.000 1.047 184 G CA 0.471 45.650 45.100 0.132 0.000 0.869 184 G HN 0.508 nan 8.290 nan 0.000 0.502 185 L N 0.067 121.381 121.223 0.152 0.000 2.376 185 L HA 0.031 4.449 4.340 0.129 0.000 0.219 185 L C 2.435 179.313 176.870 0.014 0.000 1.133 185 L CA 1.484 56.380 54.840 0.092 0.000 0.816 185 L CB -0.189 41.944 42.059 0.124 0.000 0.933 185 L HN 0.559 nan 8.230 nan 0.000 0.449 186 D N -0.236 120.191 120.400 0.046 0.000 2.350 186 D HA -0.109 4.609 4.640 0.129 0.000 0.213 186 D C 1.283 177.558 176.300 -0.041 0.000 1.031 186 D CA 0.324 54.282 54.000 -0.070 0.000 0.861 186 D CB 0.075 40.903 40.800 0.047 0.000 0.926 186 D HN 0.321 nan 8.370 nan 0.000 0.520 187 K N 0.494 120.896 120.400 0.004 0.000 2.404 187 K HA 0.127 4.525 4.320 0.129 0.000 0.194 187 K C 0.617 177.210 176.600 -0.012 0.000 1.023 187 K CA -0.162 56.125 56.287 0.001 0.000 1.094 187 K CB 0.589 33.103 32.500 0.024 0.000 0.841 187 K HN -0.034 nan 8.250 nan 0.000 0.523 188 K N 1.521 121.906 120.400 -0.025 0.000 2.319 188 K HA 0.177 4.575 4.320 0.129 0.000 0.265 188 K C -0.537 176.035 176.600 -0.047 0.000 1.000 188 K CA -0.114 56.154 56.287 -0.032 0.000 0.943 188 K CB 1.227 33.703 32.500 -0.039 0.000 0.950 188 K HN -0.185 nan 8.250 nan 0.000 0.485 189 V N 1.647 121.538 119.914 -0.038 0.000 2.487 189 V HA 0.687 4.885 4.120 0.129 0.000 0.298 189 V C 0.256 176.325 176.094 -0.042 0.000 1.028 189 V CA 0.494 62.771 62.300 -0.040 0.000 0.860 189 V CB 1.201 33.009 31.823 -0.025 0.000 0.991 189 V HN 1.086 nan 8.190 nan 0.000 0.427 190 G N 4.213 112.982 108.800 -0.053 0.000 2.439 190 G HA2 0.525 4.562 3.960 0.129 0.000 0.186 190 G HA3 0.525 4.562 3.960 0.129 0.000 0.186 190 G C -0.327 174.533 174.900 -0.067 0.000 1.260 190 G CA 0.193 45.263 45.100 -0.050 0.000 1.020 190 G HN 1.218 nan 8.290 nan 0.000 0.470 191 A N -0.253 122.523 122.820 -0.074 0.000 2.267 191 A HA 0.673 5.070 4.320 0.129 0.000 0.271 191 A C 0.600 178.097 177.584 -0.144 0.000 1.131 191 A CA 0.635 52.621 52.037 -0.085 0.000 0.818 191 A CB 0.081 19.047 19.000 -0.057 0.000 1.118 191 A HN 0.933 nan 8.150 nan 0.000 0.501 192 E N -0.170 119.950 120.200 -0.133 0.000 2.558 192 E HA 0.049 4.477 4.350 0.129 0.000 0.255 192 E C -0.338 176.075 176.600 -0.311 0.000 0.968 192 E CA 0.460 56.760 56.400 -0.166 0.000 0.939 192 E CB 0.209 29.851 29.700 -0.096 0.000 0.921 192 E HN 0.417 nan 8.360 nan 0.000 0.477 193 R N 3.568 123.861 120.500 -0.345 0.000 2.338 193 R HA 0.295 4.713 4.340 0.129 0.000 0.317 193 R C -0.777 175.416 176.300 -0.177 0.000 0.968 193 R CA -0.816 54.979 56.100 -0.508 0.000 0.849 193 R CB 1.063 31.131 30.300 -0.387 0.000 1.128 193 R HN 0.463 nan 8.270 nan 0.000 0.448 194 N N 1.972 120.715 118.700 0.073 0.000 2.419 194 N HA 0.220 5.037 4.740 0.129 0.000 0.264 194 N C -0.976 174.603 175.510 0.114 0.000 1.031 194 N CA -0.253 52.884 53.050 0.145 0.000 0.951 194 N CB 1.932 40.534 38.487 0.191 0.000 1.101 194 N HN 0.162 nan 8.380 nan 0.000 0.488 195 V N 3.044 122.996 119.914 0.062 0.000 2.448 195 V HA 0.370 4.568 4.120 0.129 0.000 0.295 195 V C 0.094 176.209 176.094 0.036 0.000 1.025 195 V CA -0.881 61.443 62.300 0.040 0.000 0.859 195 V CB 1.854 33.715 31.823 0.064 0.000 0.988 195 V HN 0.476 nan 8.190 nan 0.000 0.431 196 L N 5.994 127.207 121.223 -0.015 0.000 2.275 196 L HA 0.650 5.068 4.340 0.129 0.000 0.288 196 L C -0.905 175.999 176.870 0.057 0.000 1.046 196 L CA -0.151 54.702 54.840 0.023 0.000 0.805 196 L CB 1.127 43.190 42.059 0.007 0.000 1.193 196 L HN 0.544 nan 8.230 nan 0.000 0.426 197 I N 5.491 126.121 120.570 0.100 0.000 2.389 197 I HA 0.279 4.526 4.170 0.129 0.000 0.288 197 I C -0.946 175.280 176.117 0.182 0.000 0.999 197 I CA 0.034 61.409 61.300 0.125 0.000 1.129 197 I CB 1.469 39.522 38.000 0.089 0.000 1.288 197 I HN 0.395 nan 8.210 nan 0.000 0.444 198 F N 6.394 126.388 119.950 0.075 0.000 2.361 198 F HA 0.473 5.093 4.527 0.156 0.000 0.364 198 F C -0.435 175.473 175.800 0.181 0.000 1.117 198 F CA -0.454 57.639 58.000 0.154 0.000 1.071 198 F CB 0.657 39.757 39.000 0.167 0.000 1.188 198 F HN 0.416 nan 8.300 nan 0.000 0.464 199 D N 6.756 127.142 120.400 -0.023 0.000 2.469 199 D HA 0.336 5.053 4.640 0.129 0.000 0.251 199 D C -2.001 174.353 176.300 0.090 0.000 1.173 199 D CA -0.344 53.683 54.000 0.045 0.000 0.882 199 D CB 1.294 42.106 40.800 0.019 0.000 1.129 199 D HN 0.481 nan 8.370 nan 0.000 0.549 200 L N 4.339 125.626 121.223 0.107 0.000 2.372 200 L HA 0.845 5.263 4.340 0.129 0.000 0.273 200 L C 0.113 177.043 176.870 0.099 0.000 0.989 200 L CA -0.176 54.727 54.840 0.104 0.000 0.841 200 L CB 1.375 43.407 42.059 -0.045 0.000 1.225 200 L HN 0.463 nan 8.230 nan 0.000 0.414 201 G N 2.277 111.129 108.800 0.086 0.000 3.099 201 G HA2 0.433 4.471 3.960 0.129 0.000 0.151 201 G HA3 0.433 4.471 3.960 0.129 0.000 0.151 201 G C 0.577 175.511 174.900 0.057 0.000 1.265 201 G CA -0.012 45.135 45.100 0.078 0.000 0.981 201 G HN 0.702 nan 8.290 nan 0.000 0.601 202 G N -1.056 107.791 108.800 0.079 0.000 2.453 202 G HA2 0.326 4.363 3.960 0.129 0.000 0.215 202 G HA3 0.326 4.363 3.960 0.129 0.000 0.215 202 G C 1.174 176.105 174.900 0.051 0.000 1.147 202 G CA 1.583 46.727 45.100 0.074 0.000 0.802 202 G HN 1.078 nan 8.290 nan 0.000 0.535 203 G N -0.868 107.980 108.800 0.079 0.000 2.599 203 G HA2 0.330 4.368 3.960 0.129 0.000 0.196 203 G HA3 0.330 4.368 3.960 0.129 0.000 0.196 203 G C 0.545 175.470 174.900 0.042 0.000 1.148 203 G CA 0.897 46.049 45.100 0.086 0.000 0.809 203 G HN 0.565 nan 8.290 nan 0.000 0.764 204 T N -1.678 112.902 114.554 0.043 0.000 2.940 204 T HA 0.702 5.130 4.350 0.129 0.000 0.288 204 T C -1.522 173.247 174.700 0.115 0.000 1.045 204 T CA -0.898 61.219 62.100 0.028 0.000 1.018 204 T CB 2.714 71.582 68.868 -0.002 0.000 1.151 204 T HN 0.100 nan 8.240 nan 0.000 0.529 205 F N 1.117 121.006 119.950 -0.102 0.000 2.579 205 F HA 0.525 5.044 4.527 -0.014 0.000 0.325 205 F C -1.773 173.942 175.800 -0.141 0.000 1.162 205 F CA -1.478 56.433 58.000 -0.147 0.000 0.946 205 F CB 1.421 40.330 39.000 -0.153 0.000 1.211 205 F HN 0.550 nan 8.300 nan 0.000 0.447 206 D N 5.633 125.724 120.400 -0.514 0.000 2.593 206 D HA 0.454 5.171 4.640 0.129 0.000 0.251 206 D C -1.017 174.922 176.300 -0.601 0.000 1.140 206 D CA -0.100 53.614 54.000 -0.476 0.000 0.855 206 D CB 2.920 43.643 40.800 -0.130 0.000 1.267 206 D HN 0.231 nan 8.370 nan 0.000 0.532 207 V N 1.551 121.117 119.914 -0.579 0.000 2.483 207 V HA 0.561 4.758 4.120 0.129 0.000 0.295 207 V C 0.130 176.154 176.094 -0.117 0.000 1.035 207 V CA -0.409 61.702 62.300 -0.314 0.000 0.896 207 V CB 1.815 33.481 31.823 -0.262 0.000 0.986 207 V HN 0.468 nan 8.190 nan 0.000 0.447 208 S N 4.872 120.556 115.700 -0.027 0.000 2.571 208 S HA 0.691 5.238 4.470 0.129 0.000 0.284 208 S C -0.708 173.922 174.600 0.051 0.000 1.128 208 S CA -0.438 57.772 58.200 0.016 0.000 0.970 208 S CB 1.489 64.700 63.200 0.018 0.000 1.039 208 S HN 0.542 nan 8.310 nan 0.000 0.485 209 I N 3.836 124.442 120.570 0.060 0.000 2.362 209 I HA 0.448 4.695 4.170 0.129 0.000 0.289 209 I C -0.854 175.310 176.117 0.078 0.000 0.994 209 I CA -0.607 60.738 61.300 0.075 0.000 1.158 209 I CB 1.106 39.157 38.000 0.084 0.000 1.315 209 I HN 0.326 nan 8.210 nan 0.000 0.451 210 L N 5.099 126.377 121.223 0.091 0.000 2.334 210 L HA 0.623 5.041 4.340 0.129 0.000 0.273 210 L C -0.093 176.823 176.870 0.077 0.000 1.013 210 L CA -0.704 54.202 54.840 0.109 0.000 0.816 210 L CB 1.939 44.111 42.059 0.189 0.000 1.278 210 L HN 0.456 nan 8.230 nan 0.000 0.431 211 T N 2.717 117.303 114.554 0.054 0.000 2.867 211 T HA 0.662 5.090 4.350 0.129 0.000 0.282 211 T C -0.183 174.474 174.700 -0.071 0.000 1.000 211 T CA -0.241 61.857 62.100 -0.003 0.000 1.042 211 T CB 1.249 70.115 68.868 -0.004 0.000 0.973 211 T HN 0.314 nan 8.240 nan 0.000 0.465 212 I N 2.306 122.770 120.570 -0.176 0.000 2.439 212 I HA 0.455 4.703 4.170 0.129 0.000 0.285 212 I C -0.095 175.867 176.117 -0.258 0.000 1.021 212 I CA -0.677 60.414 61.300 -0.349 0.000 1.091 212 I CB 1.787 39.453 38.000 -0.557 0.000 1.242 212 I HN 0.530 nan 8.210 nan 0.000 0.439 213 E N 5.575 125.648 120.200 -0.211 0.000 2.222 213 E HA 0.246 4.674 4.350 0.129 0.000 0.267 213 E C -0.908 175.606 176.600 -0.144 0.000 0.884 213 E CA -0.461 55.844 56.400 -0.159 0.000 0.764 213 E CB 1.156 30.794 29.700 -0.104 0.000 1.169 213 E HN 0.580 nan 8.360 nan 0.000 0.413 214 D N 3.137 123.463 120.400 -0.125 0.000 2.772 214 D HA -0.190 4.528 4.640 0.129 0.000 0.233 214 D C 0.616 176.858 176.300 -0.098 0.000 1.143 214 D CA 1.483 55.429 54.000 -0.090 0.000 0.700 214 D CB -1.315 39.449 40.800 -0.060 0.000 1.076 214 D HN 0.954 nan 8.370 nan 0.000 0.430 215 G N -0.731 107.976 108.800 -0.154 0.000 2.166 215 G HA2 -0.336 3.702 3.960 0.129 0.000 0.260 215 G HA3 -0.336 3.702 3.960 0.129 0.000 0.260 215 G C 0.334 175.126 174.900 -0.180 0.000 0.986 215 G CA 0.563 45.563 45.100 -0.167 0.000 0.683 215 G HN 0.539 nan 8.290 nan 0.000 0.527 216 I N 0.170 120.620 120.570 -0.201 0.000 2.377 216 I HA 0.610 4.858 4.170 0.129 0.000 0.293 216 I C -0.032 175.983 176.117 -0.169 0.000 0.987 216 I CA -1.058 60.191 61.300 -0.084 0.000 1.185 216 I CB 1.114 39.098 38.000 -0.027 0.000 1.341 216 I HN -0.043 nan 8.210 nan 0.000 0.455 217 F N 4.198 124.144 119.950 -0.007 0.000 2.422 217 F HA 0.548 5.152 4.527 0.128 0.000 0.333 217 F C 0.340 176.139 175.800 -0.001 0.000 1.095 217 F CA -0.508 57.490 58.000 -0.004 0.000 1.038 217 F CB 1.279 40.277 39.000 -0.003 0.000 1.156 217 F HN 0.386 nan 8.300 nan 0.000 0.483 218 E N 1.636 121.939 120.200 0.172 0.000 2.290 218 E HA 0.427 4.855 4.350 0.129 0.000 0.274 218 E C -1.777 174.888 176.600 0.108 0.000 0.889 218 E CA -0.661 55.804 56.400 0.110 0.000 0.760 218 E CB 2.198 31.934 29.700 0.061 0.000 1.206 218 E HN 0.388 nan 8.360 nan 0.000 0.419 219 V N 5.854 125.822 119.914 0.090 0.000 2.439 219 V HA 0.072 4.270 4.120 0.129 0.000 0.271 219 V C 0.987 177.118 176.094 0.063 0.000 1.040 219 V CA -0.077 62.268 62.300 0.074 0.000 1.002 219 V CB 0.893 32.750 31.823 0.058 0.000 1.000 219 V HN 0.636 nan 8.190 nan 0.000 0.477 220 K N 2.891 123.328 120.400 0.062 0.000 2.168 220 K HA 0.191 4.589 4.320 0.129 0.000 0.201 220 K C 0.801 177.433 176.600 0.054 0.000 1.049 220 K CA 0.897 57.218 56.287 0.056 0.000 0.974 220 K CB 0.284 32.820 32.500 0.059 0.000 0.792 220 K HN 0.806 nan 8.250 nan 0.000 0.463 221 S N -1.111 114.622 115.700 0.056 0.000 2.643 221 S HA 0.542 5.090 4.470 0.129 0.000 0.270 221 S C -0.930 173.697 174.600 0.044 0.000 1.166 221 S CA -0.754 57.475 58.200 0.050 0.000 0.815 221 S CB 2.374 65.603 63.200 0.049 0.000 1.139 221 S HN -0.073 nan 8.310 nan 0.000 0.472 222 T N 0.337 114.911 114.554 0.033 0.000 3.105 222 T HA 0.830 5.258 4.350 0.129 0.000 0.321 222 T C -0.741 173.944 174.700 -0.026 0.000 1.135 222 T CA 0.177 62.289 62.100 0.020 0.000 1.053 222 T CB 1.230 70.143 68.868 0.075 0.000 1.133 222 T HN 1.441 nan 8.240 nan 0.000 0.463 223 A N 1.837 124.606 122.820 -0.086 0.000 2.529 223 A HA 1.096 5.493 4.320 0.129 0.000 0.296 223 A C 0.016 177.439 177.584 -0.268 0.000 1.205 223 A CA -0.053 51.902 52.037 -0.137 0.000 0.671 223 A CB 1.308 20.253 19.000 -0.092 0.000 1.301 223 A HN 1.626 nan 8.150 nan 0.000 0.450 224 G N -1.012 107.618 108.800 -0.284 0.000 2.350 224 G HA2 0.453 4.491 3.960 0.129 0.000 0.276 224 G HA3 0.453 4.491 3.960 0.129 0.000 0.276 224 G C -2.387 172.413 174.900 -0.168 0.000 1.313 224 G CA 0.256 45.091 45.100 -0.442 0.000 0.903 224 G HN 1.120 nan 8.290 nan 0.000 0.490 225 D N -0.187 120.175 120.400 -0.065 0.000 2.478 225 D HA 0.454 5.172 4.640 0.129 0.000 0.240 225 D C 1.669 177.969 176.300 -0.000 0.000 1.364 225 D CA 0.447 54.472 54.000 0.042 0.000 0.987 225 D CB 1.195 42.107 40.800 0.186 0.000 1.328 225 D HN 0.597 nan 8.370 nan 0.000 0.584 226 T N 0.653 115.160 114.554 -0.078 0.000 2.822 226 T HA -0.185 4.243 4.350 0.129 0.000 0.270 226 T C 0.846 175.326 174.700 -0.367 0.000 1.064 226 T CA 1.257 63.236 62.100 -0.203 0.000 1.131 226 T CB -0.285 68.462 68.868 -0.202 0.000 0.858 226 T HN 0.505 nan 8.240 nan 0.000 0.483 227 H N -0.217 118.863 119.070 0.016 0.000 2.551 227 H HA 0.613 5.240 4.556 0.118 0.000 0.238 227 H C -1.096 174.232 175.328 0.001 0.000 1.345 227 H CA -0.721 55.329 56.048 0.005 0.000 1.105 227 H CB 0.406 30.153 29.762 -0.025 0.000 1.805 227 H HN 0.174 nan 8.280 nan 0.000 0.553 228 L N 0.842 122.112 121.223 0.078 0.000 2.356 228 L HA 0.801 5.218 4.340 0.129 0.000 0.277 228 L C -0.040 176.798 176.870 -0.054 0.000 0.996 228 L CA -0.054 54.798 54.840 0.020 0.000 0.822 228 L CB 1.214 43.313 42.059 0.067 0.000 1.256 228 L HN 0.367 nan 8.230 nan 0.000 0.413 229 G N 1.975 110.640 108.800 -0.225 0.000 2.561 229 G HA2 0.383 4.420 3.960 0.129 0.000 0.310 229 G HA3 0.383 4.420 3.960 0.129 0.000 0.310 229 G C 0.334 174.802 174.900 -0.720 0.000 1.292 229 G CA -0.115 44.790 45.100 -0.324 0.000 0.811 229 G HN 0.788 nan 8.290 nan 0.000 0.482 230 G N -0.165 108.374 108.800 -0.436 0.000 2.475 230 G HA2 -0.134 3.903 3.960 0.129 0.000 0.220 230 G HA3 -0.134 3.903 3.960 0.129 0.000 0.220 230 G C 1.296 176.078 174.900 -0.196 0.000 1.125 230 G CA 1.765 46.691 45.100 -0.290 0.000 0.755 230 G HN 0.497 nan 8.290 nan 0.000 0.565 231 E N 1.119 121.241 120.200 -0.130 0.000 2.118 231 E HA -0.108 4.320 4.350 0.129 0.000 0.195 231 E C 2.020 178.583 176.600 -0.062 0.000 0.992 231 E CA 1.042 57.421 56.400 -0.036 0.000 0.804 231 E CB -0.272 29.431 29.700 0.005 0.000 0.741 231 E HN 0.494 nan 8.360 nan 0.000 0.458 232 D N -0.099 120.173 120.400 -0.213 0.000 2.183 232 D HA -0.095 4.622 4.640 0.129 0.000 0.203 232 D C 1.777 178.109 176.300 0.053 0.000 0.969 232 D CA 0.556 54.485 54.000 -0.118 0.000 0.842 232 D CB -0.116 40.590 40.800 -0.156 0.000 0.957 232 D HN 0.171 nan 8.370 nan 0.000 0.484 233 F N 2.062 122.095 119.950 0.139 0.000 2.186 233 F HA -0.090 4.510 4.527 0.121 0.000 0.299 233 F C 2.137 178.069 175.800 0.220 0.000 1.090 233 F CA 0.410 58.517 58.000 0.179 0.000 1.307 233 F CB -1.066 38.151 39.000 0.362 0.000 1.019 233 F HN -0.146 nan 8.300 nan 0.000 0.489 234 D N 0.180 120.771 120.400 0.318 0.000 2.097 234 D HA -0.167 4.550 4.640 0.129 0.000 0.195 234 D C 1.992 178.412 176.300 0.199 0.000 0.989 234 D CA 1.049 55.200 54.000 0.253 0.000 0.827 234 D CB -0.634 40.270 40.800 0.173 0.000 0.966 234 D HN 0.167 nan 8.370 nan 0.000 0.456 235 N N 0.809 119.593 118.700 0.140 0.000 2.060 235 N HA -0.153 4.664 4.740 0.129 0.000 0.195 235 N C 1.782 177.354 175.510 0.104 0.000 1.028 235 N CA 0.853 53.965 53.050 0.103 0.000 0.861 235 N CB -0.105 38.420 38.487 0.063 0.000 1.029 235 N HN 0.124 nan 8.380 nan 0.000 0.428 236 R N 0.727 121.292 120.500 0.108 0.000 2.091 236 R HA -0.007 4.411 4.340 0.129 0.000 0.238 236 R C 2.254 178.599 176.300 0.076 0.000 1.136 236 R CA 0.946 57.080 56.100 0.056 0.000 0.959 236 R CB -0.721 29.575 30.300 -0.008 0.000 0.856 236 R HN 0.440 nan 8.270 nan 0.000 0.437 237 M N -0.219 119.474 119.600 0.155 0.000 2.156 237 M HA -0.103 4.454 4.480 0.129 0.000 0.264 237 M C 2.320 178.759 176.300 0.231 0.000 1.067 237 M CA 1.154 56.558 55.300 0.173 0.000 1.131 237 M CB -0.313 32.480 32.600 0.321 0.000 1.368 237 M HN -0.158 nan 8.290 nan 0.000 0.416 238 V N 1.233 121.290 119.914 0.238 0.000 2.287 238 V HA -0.272 3.925 4.120 0.129 0.000 0.248 238 V C 2.009 178.199 176.094 0.159 0.000 1.053 238 V CA 1.837 64.272 62.300 0.225 0.000 1.027 238 V CB -0.865 31.046 31.823 0.146 0.000 0.646 238 V HN 0.478 nan 8.190 nan 0.000 0.447 239 N N -0.760 118.006 118.700 0.109 0.000 2.244 239 N HA -0.163 4.655 4.740 0.129 0.000 0.183 239 N C 1.827 177.381 175.510 0.072 0.000 1.016 239 N CA 1.376 54.467 53.050 0.069 0.000 0.866 239 N CB -0.583 37.933 38.487 0.048 0.000 0.980 239 N HN 0.678 nan 8.380 nan 0.000 0.430 240 H N -0.181 118.868 119.070 -0.035 0.000 2.321 240 H HA -0.088 4.546 4.556 0.130 0.000 0.300 240 H C 1.322 176.621 175.328 -0.048 0.000 1.087 240 H CA 1.396 57.376 56.048 -0.113 0.000 1.319 240 H CB -0.118 29.480 29.762 -0.273 0.000 1.379 240 H HN 0.081 nan 8.280 nan 0.000 0.501 241 F N 0.807 120.789 119.950 0.053 0.000 2.206 241 F HA -0.041 4.564 4.527 0.130 0.000 0.298 241 F C 2.819 178.577 175.800 -0.070 0.000 1.090 241 F CA 0.501 58.533 58.000 0.054 0.000 1.323 241 F CB -0.645 38.510 39.000 0.259 0.000 1.028 241 F HN 0.112 nan 8.300 nan 0.000 0.492 242 I N -0.029 120.596 120.570 0.092 0.000 2.151 242 I HA -0.366 3.882 4.170 0.129 0.000 0.243 242 I C 2.613 178.745 176.117 0.025 0.000 1.080 242 I CA 1.411 62.702 61.300 -0.015 0.000 1.339 242 I CB -0.739 37.240 38.000 -0.035 0.000 1.039 242 I HN 0.105 nan 8.210 nan 0.000 0.409 243 A N 0.046 122.876 122.820 0.018 0.000 1.933 243 A HA -0.271 4.126 4.320 0.129 0.000 0.218 243 A C 2.312 179.913 177.584 0.028 0.000 1.175 243 A CA 1.947 53.991 52.037 0.011 0.000 0.628 243 A CB -0.633 18.360 19.000 -0.011 0.000 0.814 243 A HN 0.527 nan 8.150 nan 0.000 0.444 244 E N -1.400 118.823 120.200 0.039 0.000 2.077 244 E HA -0.205 4.223 4.350 0.129 0.000 0.193 244 E C 1.752 178.469 176.600 0.194 0.000 0.989 244 E CA 1.236 57.710 56.400 0.123 0.000 0.800 244 E CB -0.267 29.581 29.700 0.247 0.000 0.746 244 E HN 0.576 nan 8.360 nan 0.000 0.452 245 F N 1.460 121.420 119.950 0.017 0.000 2.171 245 F HA -0.121 4.484 4.527 0.129 0.000 0.300 245 F C 2.114 177.961 175.800 0.077 0.000 1.090 245 F CA 1.483 59.501 58.000 0.029 0.000 1.293 245 F CB 0.104 38.929 39.000 -0.291 0.000 1.013 245 F HN -0.090 nan 8.300 nan 0.000 0.486 246 K N -0.470 120.024 120.400 0.157 0.000 2.057 246 K HA -0.187 4.210 4.320 0.129 0.000 0.207 246 K C 2.258 178.865 176.600 0.011 0.000 1.049 246 K CA 1.403 57.739 56.287 0.082 0.000 0.931 246 K CB -0.185 32.347 32.500 0.054 0.000 0.714 246 K HN 0.148 nan 8.250 nan 0.000 0.440 247 R N 1.144 121.641 120.500 -0.005 0.000 2.075 247 R HA -0.054 4.363 4.340 0.129 0.000 0.232 247 R C 1.864 178.097 176.300 -0.111 0.000 1.126 247 R CA 1.491 57.568 56.100 -0.039 0.000 0.963 247 R CB 0.181 30.469 30.300 -0.021 0.000 0.858 247 R HN 0.032 nan 8.270 nan 0.000 0.435 248 K N -1.393 118.884 120.400 -0.205 0.000 2.243 248 K HA -0.017 4.381 4.320 0.129 0.000 0.201 248 K C 1.060 177.287 176.600 -0.621 0.000 1.051 248 K CA 0.831 56.846 56.287 -0.453 0.000 0.970 248 K CB 0.291 32.381 32.500 -0.684 0.000 0.755 248 K HN 0.389 nan 8.250 nan 0.000 0.465 249 H N -0.557 118.366 119.070 -0.245 0.000 3.170 249 H HA 0.226 4.859 4.556 0.129 0.000 0.264 249 H C -0.008 175.250 175.328 -0.116 0.000 1.113 249 H CA -0.046 55.837 56.048 -0.275 0.000 1.194 249 H CB 0.893 30.281 29.762 -0.624 0.000 1.553 249 H HN -0.009 nan 8.280 nan 0.000 0.538 250 K N 1.287 121.698 120.400 0.017 0.000 3.020 250 K HA -0.149 4.249 4.320 0.129 0.000 0.266 250 K C -0.520 176.145 176.600 0.109 0.000 1.067 250 K CA 0.651 56.967 56.287 0.049 0.000 0.780 250 K CB -0.329 32.191 32.500 0.033 0.000 1.220 250 K HN 0.099 nan 8.250 nan 0.000 0.483 251 K N 0.950 121.457 120.400 0.178 0.000 2.207 251 K HA 0.211 4.608 4.320 0.129 0.000 0.255 251 K C -0.626 176.081 176.600 0.178 0.000 0.941 251 K CA -0.715 55.733 56.287 0.268 0.000 0.825 251 K CB 1.589 34.404 32.500 0.525 0.000 1.119 251 K HN -0.017 nan 8.250 nan 0.000 0.430 252 D N 3.168 123.592 120.400 0.039 0.000 2.428 252 D HA 0.123 4.841 4.640 0.129 0.000 0.221 252 D C 1.198 177.210 176.300 -0.481 0.000 1.123 252 D CA -0.495 53.436 54.000 -0.115 0.000 0.869 252 D CB 0.338 41.108 40.800 -0.049 0.000 1.032 252 D HN 0.577 nan 8.370 nan 0.000 0.506 253 I N 1.286 121.449 120.570 -0.680 0.000 2.830 253 I HA -0.094 4.153 4.170 0.129 0.000 0.263 253 I C 1.469 177.259 176.117 -0.546 0.000 1.230 253 I CA 0.601 61.254 61.300 -1.079 0.000 1.480 253 I CB -0.217 37.215 38.000 -0.946 0.000 1.095 253 I HN 0.222 nan 8.210 nan 0.000 0.455 254 S N 0.657 116.164 115.700 -0.321 0.000 2.469 254 S HA -0.090 4.457 4.470 0.129 0.000 0.238 254 S C 1.614 176.146 174.600 -0.112 0.000 0.998 254 S CA 0.847 58.943 58.200 -0.173 0.000 0.957 254 S CB -0.382 62.752 63.200 -0.110 0.000 0.764 254 S HN 0.515 nan 8.310 nan 0.000 0.514 255 E N 1.553 121.689 120.200 -0.107 0.000 2.474 255 E HA 0.195 4.623 4.350 0.129 0.000 0.194 255 E C 0.030 176.626 176.600 -0.007 0.000 1.041 255 E CA -0.029 56.349 56.400 -0.037 0.000 0.874 255 E CB -0.231 29.466 29.700 -0.005 0.000 0.914 255 E HN 0.545 nan 8.360 nan 0.000 0.498 256 N N 1.560 120.243 118.700 -0.029 0.000 2.462 256 N HA 0.045 4.862 4.740 0.129 0.000 0.242 256 N C 0.644 176.153 175.510 -0.002 0.000 1.010 256 N CA 0.021 53.095 53.050 0.040 0.000 0.939 256 N CB 0.625 39.224 38.487 0.186 0.000 1.127 256 N HN -0.076 nan 8.380 nan 0.000 0.509 257 K N 2.327 122.733 120.400 0.010 0.000 2.148 257 K HA -0.047 4.351 4.320 0.129 0.000 0.204 257 K C 1.501 178.102 176.600 0.002 0.000 1.050 257 K CA 1.042 57.331 56.287 0.003 0.000 0.942 257 K CB 0.341 32.849 32.500 0.013 0.000 0.724 257 K HN 0.471 nan 8.250 nan 0.000 0.446 258 R N 0.067 120.573 120.500 0.010 0.000 2.119 258 R HA 0.018 4.435 4.340 0.129 0.000 0.222 258 R C 2.321 178.619 176.300 -0.003 0.000 1.088 258 R CA 0.867 56.971 56.100 0.008 0.000 0.984 258 R CB -0.148 30.160 30.300 0.015 0.000 0.884 258 R HN 0.127 nan 8.270 nan 0.000 0.447 259 A N 0.823 123.636 122.820 -0.011 0.000 1.877 259 A HA -0.112 4.286 4.320 0.129 0.000 0.216 259 A C 2.310 179.843 177.584 -0.085 0.000 1.186 259 A CA 1.327 53.328 52.037 -0.059 0.000 0.620 259 A CB -0.559 18.381 19.000 -0.100 0.000 0.822 259 A HN 0.090 nan 8.150 nan 0.000 0.443 260 V N 0.092 119.959 119.914 -0.077 0.000 2.295 260 V HA -0.265 3.933 4.120 0.129 0.000 0.246 260 V C 2.658 178.739 176.094 -0.020 0.000 1.049 260 V CA 2.341 64.602 62.300 -0.064 0.000 1.024 260 V CB -0.833 30.958 31.823 -0.053 0.000 0.648 260 V HN 0.673 nan 8.190 nan 0.000 0.447 261 R N 0.057 120.552 120.500 -0.009 0.000 2.080 261 R HA -0.190 4.228 4.340 0.129 0.000 0.236 261 R C 2.583 178.890 176.300 0.012 0.000 1.137 261 R CA 1.869 57.974 56.100 0.008 0.000 0.943 261 R CB -0.269 30.037 30.300 0.009 0.000 0.846 261 R HN 0.408 nan 8.270 nan 0.000 0.431 262 R N 0.188 120.691 120.500 0.004 0.000 2.112 262 R HA -0.219 4.199 4.340 0.129 0.000 0.242 262 R C 2.397 178.709 176.300 0.019 0.000 1.137 262 R CA 1.929 58.035 56.100 0.010 0.000 0.944 262 R CB -0.689 29.614 30.300 0.005 0.000 0.857 262 R HN 0.223 nan 8.270 nan 0.000 0.435 263 L N 1.066 122.292 121.223 0.005 0.000 1.976 263 L HA -0.191 4.227 4.340 0.129 0.000 0.209 263 L C 2.480 179.398 176.870 0.080 0.000 1.071 263 L CA 1.789 56.649 54.840 0.034 0.000 0.746 263 L CB -0.555 41.500 42.059 -0.007 0.000 0.890 263 L HN 0.054 nan 8.230 nan 0.000 0.432 264 R N -1.225 119.318 120.500 0.071 0.000 2.112 264 R HA -0.211 4.206 4.340 0.129 0.000 0.242 264 R C 2.057 178.408 176.300 0.086 0.000 1.137 264 R CA 2.404 58.559 56.100 0.092 0.000 0.944 264 R CB -0.598 29.743 30.300 0.069 0.000 0.857 264 R HN 0.472 nan 8.270 nan 0.000 0.435 265 T N 0.320 114.910 114.554 0.059 0.000 2.720 265 T HA -0.170 4.258 4.350 0.129 0.000 0.268 265 T C 1.760 176.491 174.700 0.050 0.000 1.037 265 T CA 1.483 63.612 62.100 0.048 0.000 1.144 265 T CB -0.277 68.609 68.868 0.030 0.000 0.864 265 T HN 0.496 nan 8.240 nan 0.000 0.444 266 A N 0.378 123.230 122.820 0.053 0.000 1.929 266 A HA -0.038 4.359 4.320 0.129 0.000 0.216 266 A C 2.697 180.330 177.584 0.081 0.000 1.176 266 A CA 1.087 53.151 52.037 0.046 0.000 0.628 266 A CB -1.211 17.806 19.000 0.028 0.000 0.816 266 A HN 0.617 nan 8.150 nan 0.000 0.444 267 C N -0.591 118.793 119.300 0.140 0.000 2.393 267 C HA -0.128 4.409 4.460 0.129 0.000 0.276 267 C C 2.711 177.789 174.990 0.147 0.000 1.215 267 C CA 1.363 60.510 59.018 0.215 0.000 1.743 267 C CB -0.963 26.953 27.740 0.293 0.000 2.044 267 C HN 0.697 nan 8.230 nan 0.000 0.464 268 E N 0.911 121.181 120.200 0.118 0.000 2.110 268 E HA -0.214 4.214 4.350 0.129 0.000 0.193 268 E C 2.342 178.967 176.600 0.042 0.000 0.988 268 E CA 1.237 57.691 56.400 0.091 0.000 0.804 268 E CB -0.385 29.365 29.700 0.084 0.000 0.745 268 E HN 0.660 nan 8.360 nan 0.000 0.458 269 R N -0.079 120.441 120.500 0.033 0.000 2.075 269 R HA -0.002 4.415 4.340 0.129 0.000 0.226 269 R C 2.324 178.616 176.300 -0.014 0.000 1.114 269 R CA 1.153 57.257 56.100 0.006 0.000 0.972 269 R CB -0.277 30.027 30.300 0.006 0.000 0.869 269 R HN 0.106 nan 8.270 nan 0.000 0.437 270 A N 2.065 124.885 122.820 0.000 0.000 1.892 270 A HA -0.256 4.141 4.320 0.129 0.000 0.218 270 A C 2.120 179.633 177.584 -0.118 0.000 1.188 270 A CA 1.888 53.914 52.037 -0.017 0.000 0.631 270 A CB -0.661 18.377 19.000 0.063 0.000 0.822 270 A HN 0.473 nan 8.150 nan 0.000 0.447 271 K N -0.451 119.847 120.400 -0.170 0.000 2.074 271 K HA -0.217 4.181 4.320 0.129 0.000 0.209 271 K C 2.262 178.705 176.600 -0.263 0.000 1.048 271 K CA 1.620 57.662 56.287 -0.409 0.000 0.926 271 K CB -0.235 32.105 32.500 -0.266 0.000 0.713 271 K HN 0.482 nan 8.250 nan 0.000 0.444 272 R N -0.076 120.355 120.500 -0.115 0.000 2.070 272 R HA -0.081 4.336 4.340 0.129 0.000 0.233 272 R C 2.439 178.696 176.300 -0.073 0.000 1.137 272 R CA 1.993 58.052 56.100 -0.068 0.000 0.945 272 R CB -0.738 29.541 30.300 -0.035 0.000 0.845 272 R HN 0.291 nan 8.270 nan 0.000 0.430 273 T N 2.185 116.698 114.554 -0.069 0.000 2.680 273 T HA -0.166 4.262 4.350 0.129 0.000 0.268 273 T C 1.732 176.392 174.700 -0.067 0.000 1.033 273 T CA 1.357 63.423 62.100 -0.057 0.000 1.152 273 T CB -0.250 68.591 68.868 -0.046 0.000 0.859 273 T HN 0.182 nan 8.240 nan 0.000 0.452 274 L N 0.984 122.137 121.223 -0.117 0.000 2.633 274 L HA 0.028 4.446 4.340 0.129 0.000 0.235 274 L C 2.302 179.126 176.870 -0.076 0.000 1.163 274 L CA 0.404 55.173 54.840 -0.118 0.000 0.859 274 L CB -0.354 41.566 42.059 -0.231 0.000 0.973 274 L HN 0.188 nan 8.230 nan 0.000 0.451 275 S N -1.115 114.546 115.700 -0.065 0.000 2.478 275 S HA -0.021 4.526 4.470 0.129 0.000 0.222 275 S C 1.749 176.339 174.600 -0.016 0.000 1.008 275 S CA 0.896 59.080 58.200 -0.028 0.000 0.928 275 S CB 0.220 63.406 63.200 -0.023 0.000 0.781 275 S HN 0.589 nan 8.310 nan 0.000 0.518 276 S N 0.264 115.951 115.700 -0.020 0.000 2.733 276 S HA 0.347 4.895 4.470 0.129 0.000 0.247 276 S C 0.274 174.868 174.600 -0.010 0.000 1.043 276 S CA -0.441 57.751 58.200 -0.013 0.000 1.066 276 S CB 0.382 63.574 63.200 -0.013 0.000 1.045 276 S HN 0.283 nan 8.310 nan 0.000 0.586 277 S N 0.658 116.351 115.700 -0.012 0.000 2.607 277 S HA 0.547 5.094 4.470 0.129 0.000 0.273 277 S C 0.233 174.833 174.600 -0.000 0.000 1.148 277 S CA -0.139 58.058 58.200 -0.006 0.000 0.833 277 S CB 1.143 64.338 63.200 -0.008 0.000 1.130 277 S HN 0.290 nan 8.310 nan 0.000 0.470 278 T N -1.943 112.616 114.554 0.008 0.000 3.122 278 T HA 0.263 4.690 4.350 0.129 0.000 0.250 278 T C 0.231 174.946 174.700 0.025 0.000 1.067 278 T CA -0.029 62.082 62.100 0.020 0.000 0.966 278 T CB -0.486 68.394 68.868 0.020 0.000 1.002 278 T HN 0.807 nan 8.240 nan 0.000 0.542 279 Q N 0.266 120.076 119.800 0.018 0.000 2.426 279 Q HA 0.685 5.102 4.340 0.129 0.000 0.278 279 Q C -2.230 173.779 176.000 0.015 0.000 1.007 279 Q CA -1.144 54.675 55.803 0.027 0.000 0.850 279 Q CB 1.578 30.334 28.738 0.030 0.000 1.427 279 Q HN 0.198 nan 8.270 nan 0.000 0.391 280 A N 1.358 124.196 122.820 0.030 0.000 2.374 280 A HA 0.766 5.164 4.320 0.129 0.000 0.305 280 A C -0.943 176.659 177.584 0.030 0.000 1.053 280 A CA -0.549 51.499 52.037 0.019 0.000 0.726 280 A CB 1.884 20.893 19.000 0.016 0.000 1.229 280 A HN 0.620 nan 8.150 nan 0.000 0.431 281 S N 0.897 116.594 115.700 -0.005 0.000 2.549 281 S HA 0.758 5.306 4.470 0.129 0.000 0.297 281 S C -0.506 174.055 174.600 -0.064 0.000 1.115 281 S CA -0.268 57.913 58.200 -0.033 0.000 1.059 281 S CB 0.847 64.015 63.200 -0.054 0.000 1.046 281 S HN 0.537 nan 8.310 nan 0.000 0.506 282 I N 2.134 122.637 120.570 -0.113 0.000 2.499 282 I HA 0.358 4.606 4.170 0.129 0.000 0.288 282 I C -0.591 175.420 176.117 -0.177 0.000 1.048 282 I CA -0.336 60.880 61.300 -0.141 0.000 1.062 282 I CB 2.090 39.977 38.000 -0.189 0.000 1.238 282 I HN 0.524 nan 8.210 nan 0.000 0.426 283 E N 7.103 127.201 120.200 -0.171 0.000 2.185 283 E HA 0.529 4.957 4.350 0.129 0.000 0.261 283 E C -1.072 175.535 176.600 0.011 0.000 0.879 283 E CA -0.443 55.843 56.400 -0.190 0.000 0.756 283 E CB 2.300 31.660 29.700 -0.565 0.000 1.152 283 E HN 0.437 nan 8.360 nan 0.000 0.416 284 I N 2.848 123.542 120.570 0.205 0.000 2.359 284 I HA 0.213 4.460 4.170 0.129 0.000 0.284 284 I C -0.379 175.908 176.117 0.284 0.000 1.018 284 I CA -0.883 60.539 61.300 0.202 0.000 1.173 284 I CB 0.959 39.074 38.000 0.191 0.000 1.326 284 I HN 0.313 nan 8.210 nan 0.000 0.462 285 D N 4.125 124.663 120.400 0.230 0.000 2.389 285 D HA 0.027 4.744 4.640 0.129 0.000 0.247 285 D C 0.786 177.159 176.300 0.120 0.000 1.128 285 D CA 0.676 54.799 54.000 0.205 0.000 0.884 285 D CB 1.121 42.016 40.800 0.158 0.000 1.194 285 D HN 0.590 nan 8.370 nan 0.000 0.441 286 S N 1.112 116.867 115.700 0.091 0.000 3.783 286 S HA -0.207 4.341 4.470 0.129 0.000 0.360 286 S C 0.887 175.515 174.600 0.047 0.000 1.006 286 S CA 0.196 58.427 58.200 0.052 0.000 1.115 286 S CB -1.108 62.112 63.200 0.033 0.000 0.893 286 S HN 0.480 nan 8.310 nan 0.000 0.475 287 L N 0.993 122.257 121.223 0.068 0.000 2.056 287 L HA 0.366 4.783 4.340 0.129 0.000 0.207 287 L C 0.359 177.232 176.870 0.004 0.000 1.078 287 L CA 2.023 56.869 54.840 0.010 0.000 0.749 287 L CB 0.034 42.068 42.059 -0.042 0.000 0.901 287 L HN 0.725 nan 8.230 nan 0.000 0.433 288 Y N -0.123 120.093 120.300 -0.140 0.000 2.399 288 Y HA 0.270 4.898 4.550 0.131 0.000 0.327 288 Y C -0.124 175.779 175.900 0.005 0.000 1.111 288 Y CA -1.419 56.604 58.100 -0.128 0.000 1.047 288 Y CB 0.839 39.108 38.460 -0.318 0.000 1.259 288 Y HN 0.311 nan 8.280 nan 0.000 0.434 289 E N 3.894 123.754 120.200 -0.566 0.000 2.403 289 E HA -0.293 4.135 4.350 0.129 0.000 0.241 289 E C 1.039 177.562 176.600 -0.127 0.000 1.201 289 E CA 1.162 57.353 56.400 -0.348 0.000 0.721 289 E CB -1.329 28.164 29.700 -0.346 0.000 1.245 289 E HN 1.313 nan 8.360 nan 0.000 0.392 290 G N -0.259 108.490 108.800 -0.084 0.000 2.162 290 G HA2 -0.328 3.710 3.960 0.129 0.000 0.260 290 G HA3 -0.328 3.710 3.960 0.129 0.000 0.260 290 G C 0.285 175.182 174.900 -0.005 0.000 0.976 290 G CA 0.385 45.464 45.100 -0.035 0.000 0.655 290 G HN 0.421 nan 8.290 nan 0.000 0.533 291 I N 1.816 122.404 120.570 0.030 0.000 2.325 291 I HA 0.256 4.504 4.170 0.129 0.000 0.291 291 I C -0.222 175.938 176.117 0.072 0.000 1.019 291 I CA -0.941 60.371 61.300 0.021 0.000 1.302 291 I CB 0.833 38.816 38.000 -0.028 0.000 1.401 291 I HN -0.059 nan 8.210 nan 0.000 0.485 292 D N 5.849 126.237 120.400 -0.021 0.000 2.414 292 D HA 0.085 4.802 4.640 0.129 0.000 0.242 292 D C -0.674 175.659 176.300 0.055 0.000 1.129 292 D CA 0.393 54.362 54.000 -0.052 0.000 0.885 292 D CB 1.025 41.594 40.800 -0.385 0.000 1.198 292 D HN 0.219 nan 8.370 nan 0.000 0.437 293 F N 3.501 123.479 119.950 0.046 0.000 2.430 293 F HA 0.232 4.836 4.527 0.128 0.000 0.362 293 F C -1.601 174.388 175.800 0.315 0.000 1.103 293 F CA -0.892 57.221 58.000 0.187 0.000 1.045 293 F CB 0.334 39.489 39.000 0.258 0.000 1.276 293 F HN 0.074 nan 8.300 nan 0.000 0.444 294 Y N 3.504 123.619 120.300 -0.307 0.000 2.352 294 Y HA 0.685 5.312 4.550 0.129 0.000 0.339 294 Y C 0.513 176.108 175.900 -0.509 0.000 0.992 294 Y CA -1.372 56.527 58.100 -0.335 0.000 1.100 294 Y CB 1.630 40.009 38.460 -0.135 0.000 1.192 294 Y HN 0.547 nan 8.280 nan 0.000 0.458 295 T N 1.254 115.612 114.554 -0.326 0.000 2.718 295 T HA 0.701 5.129 4.350 0.129 0.000 0.306 295 T C -1.269 173.364 174.700 -0.111 0.000 1.485 295 T CA -0.512 61.408 62.100 -0.300 0.000 0.997 295 T CB 1.138 69.612 68.868 -0.657 0.000 1.504 295 T HN 0.707 nan 8.240 nan 0.000 0.497 296 S N 1.115 116.853 115.700 0.063 0.000 2.651 296 S HA 0.859 5.407 4.470 0.129 0.000 0.279 296 S C -1.461 173.312 174.600 0.287 0.000 1.148 296 S CA -0.847 57.428 58.200 0.125 0.000 0.837 296 S CB 1.694 64.935 63.200 0.069 0.000 1.138 296 S HN 0.921 nan 8.310 nan 0.000 0.478 297 I N 2.032 122.751 120.570 0.248 0.000 2.571 297 I HA 0.437 4.684 4.170 0.129 0.000 0.289 297 I C -0.239 175.958 176.117 0.134 0.000 1.115 297 I CA -0.400 61.047 61.300 0.244 0.000 1.045 297 I CB 2.237 40.441 38.000 0.340 0.000 1.238 297 I HN 1.093 nan 8.210 nan 0.000 0.424 298 T N 2.797 117.411 114.554 0.101 0.000 2.899 298 T HA 0.244 4.671 4.350 0.129 0.000 0.295 298 T C 1.181 175.940 174.700 0.098 0.000 1.033 298 T CA -0.247 61.899 62.100 0.077 0.000 1.084 298 T CB 1.486 70.388 68.868 0.057 0.000 0.979 298 T HN 0.810 nan 8.240 nan 0.000 0.532 299 R N 1.550 122.104 120.500 0.090 0.000 2.112 299 R HA -0.193 4.225 4.340 0.129 0.000 0.242 299 R C 2.588 178.975 176.300 0.146 0.000 1.137 299 R CA 2.149 58.331 56.100 0.137 0.000 0.944 299 R CB -1.138 29.219 30.300 0.094 0.000 0.857 299 R HN 0.884 nan 8.270 nan 0.000 0.435 300 A N 0.145 123.010 122.820 0.074 0.000 1.933 300 A HA -0.175 4.223 4.320 0.129 0.000 0.218 300 A C 2.138 179.717 177.584 -0.007 0.000 1.175 300 A CA 1.627 53.683 52.037 0.033 0.000 0.628 300 A CB -0.509 18.499 19.000 0.014 0.000 0.814 300 A HN 0.318 nan 8.150 nan 0.000 0.444 301 R N -0.891 119.607 120.500 -0.003 0.000 2.081 301 R HA -0.132 4.286 4.340 0.129 0.000 0.235 301 R C 1.746 177.970 176.300 -0.125 0.000 1.131 301 R CA 1.879 57.931 56.100 -0.081 0.000 0.960 301 R CB -0.983 29.268 30.300 -0.081 0.000 0.856 301 R HN 0.493 nan 8.270 nan 0.000 0.436 302 F N 1.500 121.359 119.950 -0.153 0.000 2.095 302 F HA -0.174 4.431 4.527 0.131 0.000 0.298 302 F C 1.703 177.397 175.800 -0.177 0.000 1.104 302 F CA 2.093 60.009 58.000 -0.140 0.000 1.232 302 F CB -0.318 38.665 39.000 -0.029 0.000 0.987 302 F HN 0.161 nan 8.300 nan 0.000 0.475 303 E N -0.140 119.888 120.200 -0.286 0.000 2.051 303 E HA -0.278 4.150 4.350 0.129 0.000 0.192 303 E C 2.182 178.498 176.600 -0.473 0.000 0.991 303 E CA 1.371 57.545 56.400 -0.376 0.000 0.799 303 E CB -0.404 29.265 29.700 -0.051 0.000 0.748 303 E HN 0.627 nan 8.360 nan 0.000 0.449 304 E N 1.217 121.238 120.200 -0.298 0.000 2.058 304 E HA -0.226 4.201 4.350 0.129 0.000 0.194 304 E C 2.115 178.515 176.600 -0.333 0.000 0.997 304 E CA 0.987 57.229 56.400 -0.263 0.000 0.801 304 E CB -0.131 29.466 29.700 -0.172 0.000 0.746 304 E HN 0.210 nan 8.360 nan 0.000 0.450 305 L N 0.616 121.605 121.223 -0.390 0.000 2.187 305 L HA -0.161 4.256 4.340 0.129 0.000 0.213 305 L C 1.724 178.320 176.870 -0.455 0.000 1.100 305 L CA 0.843 55.457 54.840 -0.377 0.000 0.765 305 L CB -0.292 41.538 42.059 -0.381 0.000 0.904 305 L HN 0.213 nan 8.230 nan 0.000 0.437 306 N N -0.878 117.371 118.700 -0.752 0.000 2.204 306 N HA 0.176 4.994 4.740 0.129 0.000 0.219 306 N C 1.538 176.420 175.510 -1.048 0.000 1.151 306 N CA 0.627 53.047 53.050 -1.050 0.000 0.867 306 N CB 0.828 38.204 38.487 -1.852 0.000 1.043 306 N HN 0.151 nan 8.380 nan 0.000 0.516 307 A N 1.680 124.117 122.820 -0.639 0.000 1.902 307 A HA -0.195 4.202 4.320 0.129 0.000 0.217 307 A C 1.914 179.352 177.584 -0.243 0.000 1.181 307 A CA 1.829 53.618 52.037 -0.413 0.000 0.623 307 A CB -0.277 18.575 19.000 -0.248 0.000 0.818 307 A HN 0.363 nan 8.150 nan 0.000 0.443 308 D N 0.507 120.791 120.400 -0.193 0.000 2.123 308 D HA -0.141 4.577 4.640 0.129 0.000 0.200 308 D C 1.903 178.183 176.300 -0.032 0.000 0.976 308 D CA 1.272 55.220 54.000 -0.086 0.000 0.831 308 D CB -0.802 39.958 40.800 -0.067 0.000 0.974 308 D HN 0.485 nan 8.370 nan 0.000 0.469 309 L N -0.706 120.488 121.223 -0.048 0.000 2.046 309 L HA -0.137 4.281 4.340 0.129 0.000 0.208 309 L C 2.732 179.735 176.870 0.222 0.000 1.077 309 L CA 0.936 55.842 54.840 0.110 0.000 0.747 309 L CB -0.562 41.634 42.059 0.228 0.000 0.896 309 L HN -0.090 nan 8.230 nan 0.000 0.432 310 F N 0.547 120.424 119.950 -0.121 0.000 2.039 310 F HA -0.160 4.435 4.527 0.113 0.000 0.294 310 F C 2.831 178.588 175.800 -0.071 0.000 1.130 310 F CA 1.205 59.112 58.000 -0.155 0.000 1.189 310 F CB -1.189 37.665 39.000 -0.243 0.000 0.983 310 F HN -0.056 nan 8.300 nan 0.000 0.471 311 R N 0.521 121.105 120.500 0.139 0.000 2.134 311 R HA -0.177 4.241 4.340 0.129 0.000 0.248 311 R C 2.342 178.691 176.300 0.082 0.000 1.143 311 R CA 1.709 57.858 56.100 0.081 0.000 0.957 311 R CB -1.300 29.026 30.300 0.044 0.000 0.867 311 R HN 0.358 nan 8.270 nan 0.000 0.441 312 G N -1.523 107.327 108.800 0.085 0.000 2.498 312 G HA2 -0.232 3.806 3.960 0.129 0.000 0.219 312 G HA3 -0.232 3.806 3.960 0.129 0.000 0.219 312 G C 1.217 176.187 174.900 0.117 0.000 1.119 312 G CA 1.111 46.266 45.100 0.091 0.000 0.766 312 G HN 0.571 nan 8.290 nan 0.000 0.552 313 T N -0.750 113.859 114.554 0.091 0.000 3.025 313 T HA 0.066 4.494 4.350 0.129 0.000 0.270 313 T C 2.162 177.039 174.700 0.295 0.000 1.126 313 T CA 0.593 62.728 62.100 0.058 0.000 1.105 313 T CB -0.149 68.622 68.868 -0.161 0.000 0.884 313 T HN 0.239 nan 8.240 nan 0.000 0.522 314 L N 0.320 121.629 121.223 0.143 0.000 2.375 314 L HA 0.117 4.535 4.340 0.129 0.000 0.215 314 L C 2.275 179.165 176.870 0.032 0.000 1.108 314 L CA 0.546 55.388 54.840 0.004 0.000 0.830 314 L CB -0.315 41.704 42.059 -0.066 0.000 0.959 314 L HN 0.116 nan 8.230 nan 0.000 0.457 315 D N 0.540 121.002 120.400 0.103 0.000 2.084 315 D HA -0.138 4.579 4.640 0.129 0.000 0.194 315 D C -0.439 175.915 176.300 0.091 0.000 0.990 315 D CA 1.321 55.379 54.000 0.097 0.000 0.826 315 D CB -1.569 39.286 40.800 0.091 0.000 0.971 315 D HN 0.192 nan 8.370 nan 0.000 0.453 316 P HA -0.110 nan 4.420 nan 0.000 0.217 316 P C 1.657 178.973 177.300 0.028 0.000 1.148 316 P CA 0.701 63.827 63.100 0.042 0.000 0.828 316 P CB 0.128 31.816 31.700 -0.019 0.000 0.783 317 V N 0.021 119.976 119.914 0.068 0.000 2.332 317 V HA -0.259 3.938 4.120 0.129 0.000 0.248 317 V C 2.183 178.310 176.094 0.054 0.000 1.055 317 V CA 1.937 64.253 62.300 0.027 0.000 1.038 317 V CB -1.051 30.662 31.823 -0.184 0.000 0.651 317 V HN 0.218 nan 8.190 nan 0.000 0.450 318 E N -0.361 119.880 120.200 0.068 0.000 2.170 318 E HA -0.174 4.253 4.350 0.129 0.000 0.191 318 E C 2.195 178.861 176.600 0.111 0.000 0.981 318 E CA 0.761 57.255 56.400 0.157 0.000 0.830 318 E CB -0.047 29.759 29.700 0.177 0.000 0.775 318 E HN 0.530 nan 8.360 nan 0.000 0.470 319 K N 1.343 121.789 120.400 0.075 0.000 2.032 319 K HA -0.157 4.241 4.320 0.129 0.000 0.209 319 K C 2.092 178.725 176.600 0.055 0.000 1.048 319 K CA 1.412 57.731 56.287 0.054 0.000 0.927 319 K CB -0.145 32.374 32.500 0.032 0.000 0.712 319 K HN 0.073 nan 8.250 nan 0.000 0.441 320 A N 0.993 123.845 122.820 0.053 0.000 1.902 320 A HA -0.130 4.268 4.320 0.129 0.000 0.217 320 A C 2.145 179.784 177.584 0.091 0.000 1.181 320 A CA 1.544 53.616 52.037 0.059 0.000 0.623 320 A CB -0.685 18.345 19.000 0.051 0.000 0.818 320 A HN 0.346 nan 8.150 nan 0.000 0.443 321 L N -1.050 120.250 121.223 0.128 0.000 2.046 321 L HA -0.183 4.234 4.340 0.129 0.000 0.208 321 L C 2.794 179.729 176.870 0.107 0.000 1.077 321 L CA 1.800 56.729 54.840 0.149 0.000 0.747 321 L CB -0.503 41.682 42.059 0.210 0.000 0.896 321 L HN 0.503 nan 8.230 nan 0.000 0.432 322 R N 0.380 120.936 120.500 0.093 0.000 2.073 322 R HA -0.199 4.218 4.340 0.129 0.000 0.234 322 R C 1.758 178.092 176.300 0.058 0.000 1.134 322 R CA 2.126 58.268 56.100 0.070 0.000 0.952 322 R CB -0.220 30.117 30.300 0.063 0.000 0.850 322 R HN 0.248 nan 8.270 nan 0.000 0.433 323 D N -0.118 120.315 120.400 0.055 0.000 2.264 323 D HA -0.062 4.656 4.640 0.129 0.000 0.208 323 D C 1.275 177.604 176.300 0.049 0.000 0.966 323 D CA 1.300 55.327 54.000 0.046 0.000 0.864 323 D CB 0.144 40.968 40.800 0.040 0.000 0.933 323 D HN 0.448 nan 8.370 nan 0.000 0.499 324 A N -0.044 122.811 122.820 0.059 0.000 2.220 324 A HA 0.093 4.491 4.320 0.129 0.000 0.211 324 A C 0.658 178.277 177.584 0.059 0.000 1.176 324 A CA 0.080 52.153 52.037 0.061 0.000 0.834 324 A CB -0.035 19.009 19.000 0.073 0.000 0.868 324 A HN 0.131 nan 8.150 nan 0.000 0.488 325 K N -0.978 119.457 120.400 0.059 0.000 3.162 325 K HA -0.140 4.258 4.320 0.129 0.000 0.268 325 K C -0.888 175.747 176.600 0.060 0.000 1.062 325 K CA 0.670 56.989 56.287 0.054 0.000 0.769 325 K CB -2.148 30.378 32.500 0.042 0.000 1.274 325 K HN 0.524 nan 8.250 nan 0.000 0.478 326 L N 0.100 121.369 121.223 0.076 0.000 2.333 326 L HA 0.494 4.912 4.340 0.129 0.000 0.269 326 L C 0.292 177.218 176.870 0.093 0.000 1.010 326 L CA -1.292 53.599 54.840 0.085 0.000 0.818 326 L CB 1.445 43.567 42.059 0.104 0.000 1.306 326 L HN -0.026 nan 8.230 nan 0.000 0.430 327 D N 0.175 120.623 120.400 0.081 0.000 2.294 327 D HA 0.144 4.861 4.640 0.129 0.000 0.250 327 D C 0.627 177.001 176.300 0.123 0.000 1.058 327 D CA -0.489 53.555 54.000 0.074 0.000 0.950 327 D CB 1.640 42.460 40.800 0.032 0.000 1.158 327 D HN 0.469 nan 8.370 nan 0.000 0.453 328 K N -0.906 119.570 120.400 0.127 0.000 2.442 328 K HA -0.115 4.282 4.320 0.129 0.000 0.198 328 K C 1.277 178.053 176.600 0.294 0.000 1.044 328 K CA 1.120 57.589 56.287 0.303 0.000 0.948 328 K CB -0.136 32.348 32.500 -0.026 0.000 0.762 328 K HN 0.196 nan 8.250 nan 0.000 0.472 329 S N 1.094 116.857 115.700 0.105 0.000 2.436 329 S HA -0.109 4.438 4.470 0.129 0.000 0.228 329 S C 1.664 176.245 174.600 -0.031 0.000 1.014 329 S CA 0.384 58.606 58.200 0.036 0.000 0.950 329 S CB -0.248 62.950 63.200 -0.004 0.000 0.784 329 S HN 0.455 nan 8.310 nan 0.000 0.504 330 Q N 0.318 120.114 119.800 -0.007 0.000 2.403 330 Q HA 0.330 4.747 4.340 0.129 0.000 0.203 330 Q C -0.560 175.374 176.000 -0.111 0.000 0.932 330 Q CA 0.071 55.839 55.803 -0.059 0.000 0.945 330 Q CB -0.248 28.513 28.738 0.039 0.000 1.045 330 Q HN 0.506 nan 8.270 nan 0.000 0.511 331 I N 0.811 121.327 120.570 -0.089 0.000 2.312 331 I HA 0.032 4.280 4.170 0.129 0.000 0.291 331 I C 0.499 176.461 176.117 -0.259 0.000 1.031 331 I CA -0.219 61.013 61.300 -0.114 0.000 1.293 331 I CB 0.948 38.842 38.000 -0.177 0.000 1.403 331 I HN 0.047 nan 8.210 nan 0.000 0.484 332 H N 2.340 121.357 119.070 -0.088 0.000 2.448 332 H HA 0.198 4.831 4.556 0.128 0.000 0.292 332 H C -0.389 174.868 175.328 -0.118 0.000 1.035 332 H CA 0.605 56.603 56.048 -0.084 0.000 1.349 332 H CB 0.073 29.800 29.762 -0.059 0.000 1.425 332 H HN 0.531 nan 8.280 nan 0.000 0.539 333 D N -0.881 119.499 120.400 -0.033 0.000 2.753 333 D HA 0.437 5.154 4.640 0.129 0.000 0.224 333 D C -1.087 175.116 176.300 -0.162 0.000 1.213 333 D CA -0.480 53.461 54.000 -0.099 0.000 0.833 333 D CB 2.576 43.345 40.800 -0.052 0.000 1.607 333 D HN -0.056 nan 8.370 nan 0.000 0.463 334 I N 1.306 121.757 120.570 -0.197 0.000 2.498 334 I HA 0.525 4.772 4.170 0.129 0.000 0.290 334 I C -1.005 175.023 176.117 -0.149 0.000 1.032 334 I CA -0.934 60.255 61.300 -0.185 0.000 1.073 334 I CB 2.020 39.863 38.000 -0.261 0.000 1.251 334 I HN 0.026 nan 8.210 nan 0.000 0.426 335 V N 6.664 126.547 119.914 -0.053 0.000 2.588 335 V HA 0.464 4.661 4.120 0.129 0.000 0.304 335 V C -0.224 175.932 176.094 0.103 0.000 1.042 335 V CA -0.602 61.678 62.300 -0.033 0.000 0.877 335 V CB 2.091 33.953 31.823 0.066 0.000 0.996 335 V HN 0.465 nan 8.190 nan 0.000 0.425 336 L N 5.840 127.129 121.223 0.110 0.000 2.275 336 L HA 0.796 5.214 4.340 0.129 0.000 0.288 336 L C -0.263 176.728 176.870 0.201 0.000 1.046 336 L CA -0.607 54.348 54.840 0.192 0.000 0.805 336 L CB 1.614 43.752 42.059 0.132 0.000 1.193 336 L HN 0.593 nan 8.230 nan 0.000 0.426 337 V N 0.673 120.707 119.914 0.201 0.000 3.078 337 V HA 1.045 5.242 4.120 0.129 0.000 0.311 337 V C -0.206 175.963 176.094 0.125 0.000 1.138 337 V CA 0.088 62.472 62.300 0.140 0.000 1.007 337 V CB 1.806 33.692 31.823 0.105 0.000 1.045 337 V HN 0.995 nan 8.190 nan 0.000 0.432 338 G N 2.145 110.998 108.800 0.088 0.000 2.785 338 G HA2 0.253 4.291 3.960 0.129 0.000 0.686 338 G HA3 0.253 4.291 3.960 0.129 0.000 0.686 338 G C 0.550 175.495 174.900 0.075 0.000 1.155 338 G CA -0.171 44.975 45.100 0.078 0.000 0.760 338 G HN 2.084 nan 8.290 nan 0.000 0.624 339 G N 0.110 108.938 108.800 0.047 0.000 2.443 339 G HA2 0.077 4.115 3.960 0.129 0.000 0.219 339 G HA3 0.077 4.115 3.960 0.129 0.000 0.219 339 G C 1.980 176.923 174.900 0.071 0.000 1.131 339 G CA 1.863 46.984 45.100 0.035 0.000 0.775 339 G HN 1.345 nan 8.290 nan 0.000 0.547 340 S N 0.605 116.370 115.700 0.108 0.000 2.469 340 S HA -0.120 4.428 4.470 0.129 0.000 0.238 340 S C 2.533 177.219 174.600 0.144 0.000 0.998 340 S CA 1.553 59.856 58.200 0.170 0.000 0.957 340 S CB -0.348 62.995 63.200 0.239 0.000 0.764 340 S HN 0.711 nan 8.310 nan 0.000 0.514 341 T N 0.168 114.805 114.554 0.139 0.000 3.113 341 T HA 0.070 4.497 4.350 0.129 0.000 0.263 341 T C 1.433 176.168 174.700 0.058 0.000 1.143 341 T CA 0.329 62.515 62.100 0.144 0.000 1.090 341 T CB -0.273 68.726 68.868 0.217 0.000 0.922 341 T HN 0.296 nan 8.240 nan 0.000 0.521 342 R N 0.438 120.968 120.500 0.049 0.000 2.293 342 R HA 0.184 4.602 4.340 0.129 0.000 0.219 342 R C 0.401 176.699 176.300 -0.003 0.000 1.091 342 R CA 0.399 56.512 56.100 0.022 0.000 1.004 342 R CB -0.445 29.869 30.300 0.023 0.000 0.865 342 R HN 0.495 nan 8.270 nan 0.000 0.469 343 I N 2.368 122.923 120.570 -0.025 0.000 2.436 343 I HA 0.031 4.278 4.170 0.129 0.000 0.289 343 I C -1.531 174.529 176.117 -0.095 0.000 1.083 343 I CA -1.795 59.470 61.300 -0.058 0.000 1.372 343 I CB 1.141 39.037 38.000 -0.174 0.000 1.408 343 I HN -0.221 nan 8.210 nan 0.000 0.516 344 P HA -0.199 nan 4.420 nan 0.000 0.217 344 P C 1.468 178.729 177.300 -0.065 0.000 1.148 344 P CA 1.059 64.136 63.100 -0.039 0.000 0.828 344 P CB 0.212 31.910 31.700 -0.003 0.000 0.783 345 K N 0.075 120.430 120.400 -0.076 0.000 2.057 345 K HA -0.066 4.332 4.320 0.129 0.000 0.206 345 K C 1.943 178.434 176.600 -0.181 0.000 1.050 345 K CA 1.319 57.559 56.287 -0.077 0.000 0.935 345 K CB -1.199 31.328 32.500 0.044 0.000 0.715 345 K HN 0.059 nan 8.250 nan 0.000 0.439 346 I N 0.787 121.130 120.570 -0.379 0.000 2.163 346 I HA -0.362 3.885 4.170 0.129 0.000 0.243 346 I C 2.331 178.289 176.117 -0.265 0.000 1.085 346 I CA 1.487 62.574 61.300 -0.355 0.000 1.347 346 I CB -0.355 37.406 38.000 -0.397 0.000 1.044 346 I HN 0.314 nan 8.210 nan 0.000 0.408 347 Q N 0.435 120.114 119.800 -0.202 0.000 2.197 347 Q HA -0.295 4.123 4.340 0.129 0.000 0.207 347 Q C 2.179 178.107 176.000 -0.120 0.000 0.984 347 Q CA 1.884 57.590 55.803 -0.160 0.000 0.869 347 Q CB -0.173 28.505 28.738 -0.099 0.000 0.906 347 Q HN 0.473 nan 8.270 nan 0.000 0.426 348 K N 0.682 121.025 120.400 -0.094 0.000 2.128 348 K HA -0.015 4.383 4.320 0.129 0.000 0.202 348 K C 1.934 178.510 176.600 -0.040 0.000 1.050 348 K CA 0.251 56.508 56.287 -0.051 0.000 0.966 348 K CB 0.083 32.564 32.500 -0.033 0.000 0.759 348 K HN 0.074 nan 8.250 nan 0.000 0.454 349 L N 1.056 122.245 121.223 -0.057 0.000 2.079 349 L HA -0.194 4.223 4.340 0.129 0.000 0.210 349 L C 2.388 179.241 176.870 -0.029 0.000 1.081 349 L CA 0.722 55.543 54.840 -0.032 0.000 0.752 349 L CB -0.365 41.671 42.059 -0.037 0.000 0.896 349 L HN 0.289 nan 8.230 nan 0.000 0.433 350 L N -0.248 120.913 121.223 -0.104 0.000 2.145 350 L HA -0.143 4.275 4.340 0.129 0.000 0.201 350 L C 2.465 179.397 176.870 0.103 0.000 1.075 350 L CA 1.485 56.264 54.840 -0.101 0.000 0.773 350 L CB -0.520 41.317 42.059 -0.370 0.000 0.936 350 L HN 0.260 nan 8.230 nan 0.000 0.451 351 Q N -1.207 118.617 119.800 0.041 0.000 2.541 351 Q HA -0.161 4.257 4.340 0.129 0.000 0.215 351 Q C 0.326 176.378 176.000 0.086 0.000 0.977 351 Q CA 1.533 57.386 55.803 0.083 0.000 0.934 351 Q CB -0.014 28.731 28.738 0.013 0.000 0.988 351 Q HN 0.491 nan 8.270 nan 0.000 0.521 352 D N -0.885 119.555 120.400 0.068 0.000 2.474 352 D HA 0.037 4.755 4.640 0.129 0.000 0.213 352 D C 0.556 176.867 176.300 0.018 0.000 1.120 352 D CA -0.104 53.917 54.000 0.035 0.000 0.836 352 D CB 0.041 40.849 40.800 0.013 0.000 1.019 352 D HN 0.282 nan 8.370 nan 0.000 0.507 353 F N 0.240 120.094 119.950 -0.160 0.000 2.219 353 F HA 0.119 4.733 4.527 0.144 0.000 0.294 353 F C 0.559 176.071 175.800 -0.479 0.000 1.086 353 F CA 0.724 58.521 58.000 -0.339 0.000 1.330 353 F CB 0.149 38.875 39.000 -0.456 0.000 1.047 353 F HN -0.267 nan 8.300 nan 0.000 0.495 354 F N 2.101 122.162 119.950 0.186 0.000 2.660 354 F HA 0.231 4.832 4.527 0.124 0.000 0.342 354 F C 0.409 176.205 175.800 -0.006 0.000 1.195 354 F CA -0.580 57.459 58.000 0.065 0.000 1.300 354 F CB -1.326 37.734 39.000 0.100 0.000 1.616 354 F HN -0.087 nan 8.300 nan 0.000 0.592 355 N N 2.011 120.723 118.700 0.019 0.000 2.828 355 N HA -0.213 4.604 4.740 0.129 0.000 0.277 355 N C 1.232 176.758 175.510 0.028 0.000 0.971 355 N CA 0.973 54.020 53.050 -0.004 0.000 0.861 355 N CB -0.654 37.811 38.487 -0.037 0.000 0.925 355 N HN 0.875 nan 8.380 nan 0.000 0.585 356 G N -0.821 108.004 108.800 0.042 0.000 2.194 356 G HA2 -0.365 3.672 3.960 0.129 0.000 0.236 356 G HA3 -0.365 3.672 3.960 0.129 0.000 0.236 356 G C 0.176 175.096 174.900 0.034 0.000 0.987 356 G CA 0.216 45.332 45.100 0.027 0.000 0.635 356 G HN 0.565 nan 8.290 nan 0.000 0.520 357 K N 1.546 121.986 120.400 0.067 0.000 2.416 357 K HA 0.389 4.787 4.320 0.129 0.000 0.283 357 K C 1.164 177.777 176.600 0.022 0.000 1.037 357 K CA 0.267 56.582 56.287 0.046 0.000 0.995 357 K CB 0.323 32.871 32.500 0.079 0.000 0.938 357 K HN 0.518 nan 8.250 nan 0.000 0.475 358 E N 3.798 123.987 120.200 -0.019 0.000 3.196 358 E HA 0.426 4.853 4.350 0.129 0.000 0.268 358 E C -0.545 176.006 176.600 -0.082 0.000 1.430 358 E CA -0.324 56.050 56.400 -0.042 0.000 1.176 358 E CB 0.258 29.931 29.700 -0.044 0.000 1.228 358 E HN 0.405 nan 8.360 nan 0.000 0.730 359 L N -1.020 120.140 121.223 -0.105 0.000 2.545 359 L HA 0.405 4.823 4.340 0.129 0.000 0.258 359 L C -1.058 175.683 176.870 -0.214 0.000 0.942 359 L CA -1.075 53.673 54.840 -0.154 0.000 0.855 359 L CB 1.736 43.721 42.059 -0.124 0.000 1.374 359 L HN 0.325 nan 8.230 nan 0.000 0.411 360 N N 3.091 121.567 118.700 -0.374 0.000 2.415 360 N HA 0.199 5.017 4.740 0.129 0.000 0.246 360 N C -0.030 175.163 175.510 -0.530 0.000 1.078 360 N CA -0.168 52.430 53.050 -0.753 0.000 0.942 360 N CB 1.272 38.903 38.487 -1.427 0.000 1.140 360 N HN 0.751 nan 8.380 nan 0.000 0.501 361 K N -0.959 119.353 120.400 -0.147 0.000 2.608 361 K HA 0.007 4.405 4.320 0.129 0.000 0.214 361 K C 1.241 177.940 176.600 0.165 0.000 1.469 361 K CA -0.123 56.212 56.287 0.080 0.000 1.012 361 K CB -0.177 32.328 32.500 0.009 0.000 1.211 361 K HN 0.214 nan 8.250 nan 0.000 0.627 362 S N 1.483 117.299 115.700 0.194 0.000 2.440 362 S HA -0.036 4.512 4.470 0.129 0.000 0.238 362 S C 1.034 175.679 174.600 0.075 0.000 1.010 362 S CA 0.140 58.419 58.200 0.132 0.000 0.972 362 S CB -0.674 62.596 63.200 0.116 0.000 0.774 362 S HN 0.338 nan 8.310 nan 0.000 0.501 363 I N 2.828 123.434 120.570 0.060 0.000 2.395 363 I HA 0.151 4.398 4.170 0.129 0.000 0.289 363 I C 0.533 176.620 176.117 -0.049 0.000 1.023 363 I CA -0.684 60.516 61.300 -0.166 0.000 1.350 363 I CB 0.337 37.955 38.000 -0.636 0.000 1.409 363 I HN 0.185 nan 8.210 nan 0.000 0.507 364 N N 9.250 127.925 118.700 -0.042 0.000 2.236 364 N HA -0.059 4.758 4.740 0.129 0.000 0.274 364 N C -1.457 174.050 175.510 -0.005 0.000 1.339 364 N CA -0.697 52.347 53.050 -0.011 0.000 0.845 364 N CB 0.967 39.449 38.487 -0.008 0.000 1.091 364 N HN 0.392 nan 8.380 nan 0.000 0.489 365 P HA -0.070 nan 4.420 nan 0.000 0.226 365 P C 0.181 177.501 177.300 0.033 0.000 1.153 365 P CA 0.935 64.065 63.100 0.050 0.000 0.777 365 P CB 0.463 32.208 31.700 0.074 0.000 0.794 366 D N 0.249 120.654 120.400 0.008 0.000 2.289 366 D HA -0.041 4.677 4.640 0.129 0.000 0.207 366 D C 1.499 177.800 176.300 0.003 0.000 0.966 366 D CA 0.849 54.845 54.000 -0.007 0.000 0.868 366 D CB 0.198 40.967 40.800 -0.052 0.000 0.943 366 D HN 0.417 nan 8.370 nan 0.000 0.514 367 E N 0.520 120.724 120.200 0.006 0.000 2.460 367 E HA 0.184 4.611 4.350 0.129 0.000 0.200 367 E C 1.922 178.551 176.600 0.048 0.000 1.011 367 E CA -0.035 56.383 56.400 0.031 0.000 0.912 367 E CB 0.474 30.201 29.700 0.044 0.000 0.953 367 E HN 0.047 nan 8.360 nan 0.000 0.494 368 A N 1.402 124.212 122.820 -0.016 0.000 1.892 368 A HA -0.185 4.212 4.320 0.129 0.000 0.218 368 A C 2.453 180.036 177.584 -0.002 0.000 1.188 368 A CA 1.418 53.401 52.037 -0.090 0.000 0.631 368 A CB -0.751 18.189 19.000 -0.100 0.000 0.822 368 A HN 0.120 nan 8.150 nan 0.000 0.447 369 V N -0.306 119.616 119.914 0.014 0.000 2.295 369 V HA -0.232 3.966 4.120 0.129 0.000 0.246 369 V C 3.048 179.155 176.094 0.022 0.000 1.049 369 V CA 1.993 64.298 62.300 0.008 0.000 1.024 369 V CB -1.313 30.505 31.823 -0.009 0.000 0.648 369 V HN 0.627 nan 8.190 nan 0.000 0.447 370 A N -1.274 121.568 122.820 0.036 0.000 1.933 370 A HA -0.252 4.146 4.320 0.129 0.000 0.218 370 A C 2.141 179.758 177.584 0.055 0.000 1.175 370 A CA 1.905 53.960 52.037 0.030 0.000 0.628 370 A CB -0.781 18.233 19.000 0.023 0.000 0.814 370 A HN 0.633 nan 8.150 nan 0.000 0.444 371 Y N 0.535 120.805 120.300 -0.050 0.000 2.053 371 Y HA -0.195 4.433 4.550 0.130 0.000 0.277 371 Y C 2.567 178.438 175.900 -0.049 0.000 1.159 371 Y CA 1.835 59.906 58.100 -0.048 0.000 1.125 371 Y CB -0.600 37.807 38.460 -0.089 0.000 0.969 371 Y HN 0.290 nan 8.280 nan 0.000 0.492 372 G N -0.551 108.379 108.800 0.218 0.000 2.421 372 G HA2 -0.299 3.739 3.960 0.129 0.000 0.216 372 G HA3 -0.299 3.739 3.960 0.129 0.000 0.216 372 G C 1.801 176.698 174.900 -0.005 0.000 1.171 372 G CA 0.997 46.149 45.100 0.087 0.000 0.775 372 G HN 0.619 nan 8.290 nan 0.000 0.543 373 A N 1.148 123.957 122.820 -0.018 0.000 1.958 373 A HA 0.087 4.485 4.320 0.129 0.000 0.221 373 A C 2.782 180.340 177.584 -0.044 0.000 1.178 373 A CA 2.646 54.658 52.037 -0.040 0.000 0.642 373 A CB -0.755 18.225 19.000 -0.034 0.000 0.816 373 A HN 0.870 nan 8.150 nan 0.000 0.453 374 A N -1.051 121.744 122.820 -0.041 0.000 1.897 374 A HA 0.131 4.528 4.320 0.129 0.000 0.215 374 A C 2.225 179.772 177.584 -0.061 0.000 1.181 374 A CA 1.463 53.476 52.037 -0.041 0.000 0.620 374 A CB -0.762 18.204 19.000 -0.056 0.000 0.821 374 A HN 0.363 nan 8.150 nan 0.000 0.443 375 V N -0.168 119.674 119.914 -0.121 0.000 2.295 375 V HA -0.271 3.927 4.120 0.129 0.000 0.246 375 V C 2.758 178.717 176.094 -0.225 0.000 1.049 375 V CA 2.353 64.483 62.300 -0.282 0.000 1.024 375 V CB -0.697 31.013 31.823 -0.189 0.000 0.648 375 V HN 0.624 nan 8.190 nan 0.000 0.447 376 Q N 0.475 120.199 119.800 -0.126 0.000 2.061 376 Q HA -0.175 4.242 4.340 0.129 0.000 0.204 376 Q C 2.144 178.094 176.000 -0.083 0.000 0.984 376 Q CA 2.393 58.138 55.803 -0.097 0.000 0.846 376 Q CB -0.734 27.955 28.738 -0.082 0.000 0.902 376 Q HN 0.622 nan 8.270 nan 0.000 0.421 377 A N -0.507 122.272 122.820 -0.068 0.000 2.014 377 A HA 0.099 4.497 4.320 0.129 0.000 0.218 377 A C 2.125 179.687 177.584 -0.037 0.000 1.163 377 A CA 1.509 53.520 52.037 -0.043 0.000 0.652 377 A CB -0.683 18.301 19.000 -0.028 0.000 0.808 377 A HN 0.435 nan 8.150 nan 0.000 0.449 378 A N -0.103 122.684 122.820 -0.056 0.000 1.930 378 A HA 0.085 4.482 4.320 0.129 0.000 0.215 378 A C 2.027 179.572 177.584 -0.065 0.000 1.176 378 A CA 1.119 53.133 52.037 -0.037 0.000 0.632 378 A CB -0.462 18.519 19.000 -0.032 0.000 0.819 378 A HN 0.440 nan 8.150 nan 0.000 0.445 379 I N -0.644 119.859 120.570 -0.111 0.000 2.286 379 I HA -0.217 4.031 4.170 0.129 0.000 0.248 379 I C 1.780 177.870 176.117 -0.045 0.000 1.115 379 I CA 0.922 62.172 61.300 -0.084 0.000 1.392 379 I CB -0.114 37.829 38.000 -0.096 0.000 1.065 379 I HN 0.202 nan 8.210 nan 0.000 0.418 380 L N -0.430 120.769 121.223 -0.040 0.000 2.492 380 L HA 0.098 4.516 4.340 0.129 0.000 0.223 380 L C 1.352 178.213 176.870 -0.016 0.000 1.132 380 L CA 0.908 55.733 54.840 -0.025 0.000 0.850 380 L CB -0.615 41.428 42.059 -0.026 0.000 0.966 380 L HN 0.033 nan 8.230 nan 0.000 0.454 381 S N 0.000 115.692 115.700 -0.014 0.000 2.498 381 S HA 0.000 4.548 4.470 0.129 0.000 0.327 381 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 381 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 381 S HN 0.000 nan 8.310 nan 0.000 0.517