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 2x0b_1_G DATA FIRST_RESID 3 DATA SEQUENCE SSVILTNYMD TQYYGEIGIG TPPQTFKVVF DTGSSNVWVP SSKcSRLYTA DATA SEQUENCE cVYHKLFDAS DSSSYKHNGT ELTLRYSTGT VSGFLSQDII TVGGITVTQM DATA SEQUENCE FGEVTEMPAL PFMLAEFDGV VGMGFIEQAI GRVTPIFDNI ISQGVLKEDV DATA SEQUENCE FSFYYNRDSE NXLGGQIVLG GSDPQHYEGN FHYINLIKTG VWQIQMKGVS DATA SEQUENCE VGSSTLLcED GcLALVDTGA SYISGSTSSI EKLMEALGAK KRLFDYVVKc DATA SEQUENCE NEGPTLPDIS FHLGGKEYTL TSADYVFQES YSSKKLcTLA IHAMDIPPPT DATA SEQUENCE GPTWALGATF IRKFYTEFDR RNNRIGFALA R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.607 174.600 0.011 0.000 1.055 3 S CA 0.000 58.215 58.200 0.024 0.000 1.107 3 S CB 0.000 63.211 63.200 0.019 0.000 0.593 4 S N 0.932 116.632 115.700 -0.000 0.000 2.566 4 S HA 0.896 5.366 4.470 -0.000 0.000 0.298 4 S C -0.815 173.752 174.600 -0.055 0.000 1.083 4 S CA -0.794 57.391 58.200 -0.024 0.000 0.978 4 S CB 1.554 64.765 63.200 0.017 0.000 1.073 4 S HN 0.546 nan 8.310 nan 0.000 0.491 5 V N 3.135 122.974 119.914 -0.124 0.000 2.417 5 V HA 0.413 4.533 4.120 -0.000 0.000 0.291 5 V C -0.339 175.705 176.094 -0.083 0.000 1.024 5 V CA -0.911 61.307 62.300 -0.136 0.000 0.861 5 V CB 1.426 33.052 31.823 -0.329 0.000 0.985 5 V HN 0.834 nan 8.190 nan 0.000 0.436 6 I N 5.900 126.462 120.570 -0.013 0.000 2.416 6 I HA 0.313 4.483 4.170 -0.000 0.000 0.288 6 I C -0.003 176.128 176.117 0.022 0.000 1.051 6 I CA 0.220 61.532 61.300 0.020 0.000 1.375 6 I CB 0.934 38.954 38.000 0.034 0.000 1.407 6 I HN 0.413 nan 8.210 nan 0.000 0.516 7 L N 5.764 127.004 121.223 0.029 0.000 2.331 7 L HA 0.492 4.832 4.340 -0.000 0.000 0.275 7 L C 0.326 177.143 176.870 -0.089 0.000 1.022 7 L CA -0.588 54.258 54.840 0.011 0.000 0.812 7 L CB 1.805 43.934 42.059 0.117 0.000 1.257 7 L HN 0.479 nan 8.230 nan 0.000 0.435 8 T N 1.188 115.543 114.554 -0.332 0.000 2.829 8 T HA 0.198 4.548 4.350 -0.000 0.000 0.282 8 T C -0.312 174.072 174.700 -0.526 0.000 0.990 8 T CA -0.450 61.373 62.100 -0.462 0.000 1.028 8 T CB 0.936 69.356 68.868 -0.747 0.000 0.951 8 T HN 0.564 nan 8.240 nan 0.000 0.460 9 N N 2.232 120.721 118.700 -0.353 0.000 2.437 9 N HA 0.282 5.022 4.740 -0.000 0.000 0.259 9 N C -1.416 173.934 175.510 -0.267 0.000 0.983 9 N CA -0.566 52.173 53.050 -0.518 0.000 0.937 9 N CB 0.586 38.831 38.487 -0.404 0.000 1.122 9 N HN 0.597 nan 8.380 nan 0.000 0.499 10 Y N 5.943 126.035 120.300 -0.347 0.000 2.369 10 Y HA 0.258 4.808 4.550 -0.000 0.000 0.337 10 Y C 0.531 176.357 175.900 -0.123 0.000 0.961 10 Y CA -0.506 57.528 58.100 -0.111 0.000 1.186 10 Y CB 0.493 39.010 38.460 0.095 0.000 1.139 10 Y HN 0.695 nan 8.280 nan 0.000 0.494 11 M N 4.537 123.841 119.600 -0.493 0.000 2.642 11 M HA -0.394 4.086 4.480 -0.000 0.000 0.184 11 M C 0.033 176.262 176.300 -0.119 0.000 0.572 11 M CA 1.543 56.612 55.300 -0.385 0.000 0.537 11 M CB -1.283 30.927 32.600 -0.651 0.000 1.960 11 M HN 0.812 nan 8.290 nan 0.000 0.659 12 D N -1.829 118.477 120.400 -0.156 0.000 3.046 12 D HA -0.165 4.475 4.640 -0.000 0.000 0.210 12 D C 1.099 177.443 176.300 0.073 0.000 1.124 12 D CA 1.980 55.971 54.000 -0.016 0.000 0.986 12 D CB -1.014 39.890 40.800 0.173 0.000 1.118 12 D HN 0.838 nan 8.370 nan 0.000 0.416 13 T N -4.347 110.176 114.554 -0.053 0.000 2.955 13 T HA 0.229 4.579 4.350 -0.000 0.000 0.251 13 T C 0.640 175.348 174.700 0.013 0.000 1.002 13 T CA -0.129 61.956 62.100 -0.024 0.000 0.970 13 T CB 0.627 69.449 68.868 -0.077 0.000 1.091 13 T HN 0.093 nan 8.240 nan 0.000 0.495 14 Q N 0.502 120.306 119.800 0.006 0.000 2.309 14 Q HA 0.491 4.831 4.340 -0.000 0.000 0.270 14 Q C -2.006 173.938 176.000 -0.094 0.000 1.023 14 Q CA -0.696 55.189 55.803 0.136 0.000 0.758 14 Q CB 2.039 31.049 28.738 0.453 0.000 1.247 14 Q HN 0.423 nan 8.270 nan 0.000 0.455 15 Y N 2.583 122.846 120.300 -0.062 0.000 2.334 15 Y HA 0.414 4.964 4.550 -0.000 0.000 0.336 15 Y C -0.719 175.211 175.900 0.049 0.000 0.960 15 Y CA -0.833 57.154 58.100 -0.189 0.000 1.164 15 Y CB 0.899 38.954 38.460 -0.674 0.000 1.155 15 Y HN 0.493 nan 8.280 nan 0.000 0.478 16 Y N 0.295 120.672 120.300 0.128 0.000 2.553 16 Y HA 0.991 5.541 4.550 -0.000 0.000 0.347 16 Y C -0.338 175.683 175.900 0.202 0.000 1.019 16 Y CA -1.709 56.480 58.100 0.148 0.000 1.032 16 Y CB 1.444 39.950 38.460 0.078 0.000 1.284 16 Y HN 0.630 nan 8.280 nan 0.000 0.466 17 G N 0.603 109.686 108.800 0.471 0.000 2.816 17 G HA2 0.586 4.546 3.960 -0.000 0.000 0.288 17 G HA3 0.586 4.546 3.960 -0.000 0.000 0.288 17 G C -1.700 173.418 174.900 0.363 0.000 1.334 17 G CA -1.187 44.142 45.100 0.382 0.000 0.978 17 G HN 0.673 nan 8.290 nan 0.000 0.493 18 E N -0.641 119.715 120.200 0.261 0.000 2.191 18 E HA 0.533 4.883 4.350 -0.000 0.000 0.274 18 E C -0.517 176.190 176.600 0.177 0.000 0.948 18 E CA -0.458 56.059 56.400 0.195 0.000 0.802 18 E CB 2.360 32.142 29.700 0.137 0.000 1.137 18 E HN 0.524 nan 8.360 nan 0.000 0.397 19 I N -2.056 118.599 120.570 0.141 0.000 2.934 19 I HA 0.765 4.935 4.170 -0.000 0.000 0.306 19 I C -0.300 175.885 176.117 0.114 0.000 1.110 19 I CA -1.045 60.321 61.300 0.109 0.000 1.019 19 I CB 2.316 40.344 38.000 0.047 0.000 1.227 19 I HN 0.484 nan 8.210 nan 0.000 0.434 20 G N 4.933 113.781 108.800 0.081 0.000 2.470 20 G HA2 0.733 4.692 3.960 -0.000 0.000 0.320 20 G HA3 0.733 4.692 3.960 -0.000 0.000 0.320 20 G C -1.040 173.906 174.900 0.076 0.000 1.245 20 G CA -0.685 44.472 45.100 0.095 0.000 0.935 20 G HN 0.599 nan 8.290 nan 0.000 0.476 21 I N 1.757 122.416 120.570 0.149 0.000 2.465 21 I HA 0.692 4.862 4.170 -0.000 0.000 0.291 21 I C 0.698 176.976 176.117 0.267 0.000 1.014 21 I CA -0.342 60.993 61.300 0.059 0.000 1.093 21 I CB 1.808 39.663 38.000 -0.241 0.000 1.267 21 I HN 0.978 nan 8.210 nan 0.000 0.431 22 G N 4.131 113.074 108.800 0.239 0.000 2.757 22 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.638 22 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.638 22 G C -0.643 174.375 174.900 0.197 0.000 1.344 22 G CA -0.862 44.431 45.100 0.321 0.000 0.855 22 G HN 0.601 nan 8.290 nan 0.000 0.537 23 T N 3.029 117.689 114.554 0.176 0.000 2.965 23 T HA 0.635 4.985 4.350 -0.000 0.000 0.306 23 T C -2.499 172.255 174.700 0.091 0.000 0.991 23 T CA -0.518 61.651 62.100 0.115 0.000 1.001 23 T CB 2.261 71.192 68.868 0.105 0.000 0.984 23 T HN 0.567 nan 8.240 nan 0.000 0.446 24 P HA 0.318 nan 4.420 nan 0.000 0.272 24 P C -2.708 174.640 177.300 0.079 0.000 1.240 24 P CA -1.642 61.492 63.100 0.058 0.000 0.791 24 P CB -0.456 31.264 31.700 0.033 0.000 0.978 25 P HA 0.127 nan 4.420 nan 0.000 0.267 25 P C -0.790 176.550 177.300 0.067 0.000 1.205 25 P CA 0.325 63.477 63.100 0.085 0.000 0.765 25 P CB 0.261 31.996 31.700 0.059 0.000 0.828 26 Q N 1.322 121.196 119.800 0.123 0.000 2.325 26 Q HA 0.335 4.675 4.340 -0.000 0.000 0.262 26 Q C -0.272 175.666 176.000 -0.103 0.000 0.968 26 Q CA -0.455 55.363 55.803 0.024 0.000 0.877 26 Q CB 1.249 30.108 28.738 0.201 0.000 1.253 26 Q HN 0.343 nan 8.270 nan 0.000 0.448 27 T N 2.949 117.324 114.554 -0.298 0.000 2.869 27 T HA 0.482 4.832 4.350 -0.000 0.000 0.295 27 T C -0.818 173.487 174.700 -0.658 0.000 0.987 27 T CA 0.179 62.108 62.100 -0.285 0.000 1.109 27 T CB 0.196 68.973 68.868 -0.151 0.000 0.932 27 T HN 0.248 nan 8.240 nan 0.000 0.518 28 F N 1.337 121.283 119.950 -0.007 0.000 2.591 28 F HA 0.426 4.953 4.527 -0.000 0.000 0.309 28 F C 0.265 176.048 175.800 -0.028 0.000 1.098 28 F CA -1.225 56.756 58.000 -0.032 0.000 0.937 28 F CB 1.823 40.769 39.000 -0.090 0.000 1.250 28 F HN 0.218 nan 8.300 nan 0.000 0.447 29 K N 2.777 123.260 120.400 0.138 0.000 2.227 29 K HA 0.708 5.028 4.320 -0.000 0.000 0.280 29 K C -0.990 175.628 176.600 0.031 0.000 1.041 29 K CA -0.689 55.652 56.287 0.090 0.000 0.905 29 K CB 1.668 34.097 32.500 -0.118 0.000 1.068 29 K HN 0.473 nan 8.250 nan 0.000 0.470 30 V N -0.624 119.288 119.914 -0.004 0.000 2.925 30 V HA 0.500 4.620 4.120 -0.000 0.000 0.311 30 V C -0.451 175.446 176.094 -0.329 0.000 1.104 30 V CA -1.157 60.982 62.300 -0.269 0.000 0.954 30 V CB 1.786 33.309 31.823 -0.500 0.000 1.022 30 V HN 0.361 nan 8.190 nan 0.000 0.427 31 V N 2.999 122.592 119.914 -0.534 0.000 2.509 31 V HA 0.492 4.612 4.120 -0.000 0.000 0.284 31 V C -0.500 175.347 176.094 -0.411 0.000 1.047 31 V CA -0.076 61.988 62.300 -0.392 0.000 0.952 31 V CB 1.250 32.664 31.823 -0.682 0.000 0.988 31 V HN 0.729 nan 8.190 nan 0.000 0.469 32 F N 2.896 122.872 119.950 0.043 0.000 2.391 32 F HA 0.409 4.936 4.527 -0.000 0.000 0.359 32 F C 0.227 176.068 175.800 0.068 0.000 1.122 32 F CA -0.621 57.433 58.000 0.090 0.000 1.120 32 F CB 1.035 40.160 39.000 0.208 0.000 1.142 32 F HN 0.432 nan 8.300 nan 0.000 0.483 33 D N 1.885 122.316 120.400 0.051 0.000 2.414 33 D HA 0.145 4.785 4.640 -0.000 0.000 0.232 33 D C 0.944 177.219 176.300 -0.041 0.000 1.070 33 D CA -0.434 53.556 54.000 -0.016 0.000 0.839 33 D CB 1.246 42.054 40.800 0.012 0.000 1.079 33 D HN 0.553 nan 8.370 nan 0.000 0.521 34 T N 0.075 114.515 114.554 -0.190 0.000 3.113 34 T HA 0.070 4.420 4.350 -0.000 0.000 0.263 34 T C 1.702 176.491 174.700 0.148 0.000 1.143 34 T CA 0.479 62.483 62.100 -0.160 0.000 1.090 34 T CB 0.058 68.502 68.868 -0.708 0.000 0.922 34 T HN 0.335 nan 8.240 nan 0.000 0.521 35 G N 1.137 110.002 108.800 0.109 0.000 2.712 35 G HA2 0.308 4.268 3.960 -0.000 0.000 0.212 35 G HA3 0.308 4.268 3.960 -0.000 0.000 0.212 35 G C 0.579 175.585 174.900 0.178 0.000 1.142 35 G CA 0.277 45.478 45.100 0.167 0.000 0.789 35 G HN 0.749 nan 8.290 nan 0.000 0.535 36 S N -1.834 113.974 115.700 0.179 0.000 2.704 36 S HA 0.660 5.130 4.470 -0.000 0.000 0.296 36 S C 0.078 174.767 174.600 0.149 0.000 1.138 36 S CA -0.312 57.987 58.200 0.165 0.000 0.875 36 S CB 2.062 65.406 63.200 0.240 0.000 1.151 36 S HN -0.089 nan 8.310 nan 0.000 0.500 37 S N 0.150 115.923 115.700 0.122 0.000 2.733 37 S HA 0.352 4.822 4.470 -0.000 0.000 0.247 37 S C -0.376 174.281 174.600 0.096 0.000 1.043 37 S CA -0.429 57.837 58.200 0.109 0.000 1.066 37 S CB -0.308 62.957 63.200 0.108 0.000 1.045 37 S HN 0.699 nan 8.310 nan 0.000 0.586 38 N N 0.844 119.615 118.700 0.119 0.000 2.472 38 N HA 0.564 5.304 4.740 -0.000 0.000 0.289 38 N C -0.985 174.611 175.510 0.143 0.000 1.156 38 N CA -0.454 52.673 53.050 0.129 0.000 0.940 38 N CB 1.294 39.868 38.487 0.144 0.000 1.200 38 N HN -0.114 nan 8.380 nan 0.000 0.511 39 V N 2.195 122.179 119.914 0.117 0.000 2.483 39 V HA 0.609 4.729 4.120 -0.000 0.000 0.295 39 V C -0.694 175.502 176.094 0.169 0.000 1.035 39 V CA -0.545 61.779 62.300 0.040 0.000 0.896 39 V CB 0.558 32.379 31.823 -0.005 0.000 0.986 39 V HN 0.688 nan 8.190 nan 0.000 0.447 40 W N 4.932 126.188 121.300 -0.075 0.000 3.363 40 W HA 0.800 5.460 4.660 -0.000 0.000 0.306 40 W C -1.912 174.485 176.519 -0.204 0.000 1.253 40 W CA -1.097 56.194 57.345 -0.089 0.000 1.195 40 W CB 1.142 30.559 29.460 -0.071 0.000 1.366 40 W HN 0.569 nan 8.180 nan 0.000 0.551 41 V N -1.554 118.400 119.914 0.067 0.000 3.159 41 V HA 0.704 4.824 4.120 -0.000 0.000 0.308 41 V C -2.950 173.222 176.094 0.130 0.000 1.190 41 V CA -2.983 59.191 62.300 -0.209 0.000 1.037 41 V CB 1.757 33.017 31.823 -0.938 0.000 1.060 41 V HN 0.316 nan 8.190 nan 0.000 0.437 42 P HA 0.295 nan 4.420 nan 0.000 0.271 42 P C -0.530 176.871 177.300 0.168 0.000 1.218 42 P CA 0.373 63.564 63.100 0.152 0.000 0.780 42 P CB 0.858 32.657 31.700 0.165 0.000 0.901 43 S N 0.944 116.712 115.700 0.112 0.000 2.565 43 S HA 0.243 4.713 4.470 -0.000 0.000 0.290 43 S C 1.388 176.080 174.600 0.152 0.000 1.150 43 S CA -0.147 58.147 58.200 0.156 0.000 1.058 43 S CB 0.391 63.632 63.200 0.069 0.000 1.032 43 S HN 0.432 nan 8.310 nan 0.000 0.510 44 S N 3.510 119.298 115.700 0.146 0.000 2.469 44 S HA -0.013 4.457 4.470 -0.000 0.000 0.238 44 S C 1.105 175.766 174.600 0.102 0.000 0.998 44 S CA 0.686 58.942 58.200 0.093 0.000 0.957 44 S CB -0.392 62.823 63.200 0.025 0.000 0.764 44 S HN 0.778 nan 8.310 nan 0.000 0.514 45 K N 0.323 120.811 120.400 0.147 0.000 2.487 45 K HA 0.176 4.496 4.320 -0.000 0.000 0.192 45 K C 0.367 177.057 176.600 0.149 0.000 1.027 45 K CA -0.123 56.260 56.287 0.160 0.000 1.054 45 K CB -0.203 32.449 32.500 0.254 0.000 0.824 45 K HN 0.465 nan 8.250 nan 0.000 0.510 46 c N 2.324 121.002 118.600 0.129 0.000 2.566 46 c HA 0.155 4.725 4.570 -0.000 0.000 0.393 46 c C 1.036 175.231 174.090 0.174 0.000 1.309 46 c CA -0.602 55.801 56.329 0.124 0.000 1.801 46 c CB -0.614 41.935 42.510 0.066 0.000 2.493 46 c HN 0.409 nan 8.230 nan 0.000 0.575 47 S N 5.179 121.020 115.700 0.235 0.000 2.563 47 S HA 0.048 4.518 4.470 -0.000 0.000 0.294 47 S C 1.352 176.067 174.600 0.192 0.000 1.279 47 S CA -0.028 58.287 58.200 0.192 0.000 1.069 47 S CB 0.382 63.683 63.200 0.168 0.000 0.828 47 S HN 0.852 nan 8.310 nan 0.000 0.497 48 R N 3.919 124.485 120.500 0.110 0.000 2.357 48 R HA 0.063 4.403 4.340 -0.000 0.000 0.202 48 R C 1.317 177.658 176.300 0.068 0.000 1.047 48 R CA 0.153 56.312 56.100 0.098 0.000 1.034 48 R CB -0.762 29.576 30.300 0.062 0.000 0.875 48 R HN 0.584 nan 8.270 nan 0.000 0.473 49 L N -0.451 120.777 121.223 0.008 0.000 2.291 49 L HA -0.026 4.314 4.340 -0.000 0.000 0.214 49 L C 0.180 176.966 176.870 -0.139 0.000 1.120 49 L CA 0.817 55.600 54.840 -0.096 0.000 0.799 49 L CB -0.751 41.191 42.059 -0.195 0.000 0.925 49 L HN 0.064 nan 8.230 nan 0.000 0.446 50 Y N 0.508 120.836 120.300 0.048 0.000 2.556 50 Y HA 0.077 4.627 4.550 -0.000 0.000 0.352 50 Y C 1.962 177.913 175.900 0.085 0.000 1.006 50 Y CA -0.146 57.986 58.100 0.053 0.000 1.277 50 Y CB 0.316 38.799 38.460 0.037 0.000 1.136 50 Y HN -0.011 nan 8.280 nan 0.000 0.523 51 T N 1.298 115.969 114.554 0.196 0.000 2.803 51 T HA -0.284 4.065 4.350 -0.000 0.000 0.269 51 T C 2.172 177.042 174.700 0.283 0.000 1.052 51 T CA 1.528 63.755 62.100 0.212 0.000 1.136 51 T CB -0.080 68.870 68.868 0.136 0.000 0.864 51 T HN 0.768 nan 8.240 nan 0.000 0.467 52 A N 0.500 123.473 122.820 0.254 0.000 1.978 52 A HA -0.150 4.170 4.320 -0.000 0.000 0.220 52 A C 2.650 180.457 177.584 0.371 0.000 1.170 52 A CA 1.480 53.700 52.037 0.305 0.000 0.636 52 A CB -1.289 17.857 19.000 0.243 0.000 0.810 52 A HN 0.643 nan 8.150 nan 0.000 0.448 53 c N -1.569 117.191 118.600 0.267 0.000 2.450 53 c HA 0.006 4.576 4.570 -0.000 0.000 0.279 53 c C 2.671 176.887 174.090 0.209 0.000 1.335 53 c CA 0.848 57.308 56.329 0.219 0.000 1.749 53 c CB -1.052 41.563 42.510 0.176 0.000 1.963 53 c HN 0.470 nan 8.230 nan 0.000 0.501 54 V N -0.998 119.046 119.914 0.217 0.000 2.515 54 V HA -0.168 3.952 4.120 -0.000 0.000 0.250 54 V C 1.476 177.585 176.094 0.026 0.000 1.058 54 V CA 1.686 64.056 62.300 0.117 0.000 1.064 54 V CB -0.653 31.246 31.823 0.126 0.000 0.675 54 V HN 0.577 nan 8.190 nan 0.000 0.461 55 Y N -1.147 119.164 120.300 0.018 0.000 2.532 55 Y HA 0.318 4.868 4.550 -0.000 0.000 0.283 55 Y C 0.699 176.382 175.900 -0.362 0.000 1.181 55 Y CA -0.374 57.644 58.100 -0.138 0.000 1.256 55 Y CB -0.203 38.151 38.460 -0.176 0.000 1.112 55 Y HN 0.403 nan 8.280 nan 0.000 0.521 56 H N -1.945 117.180 119.070 0.092 0.000 2.946 56 H HA 0.379 4.935 4.556 -0.000 0.000 0.365 56 H C -0.656 174.704 175.328 0.053 0.000 1.197 56 H CA -1.550 54.531 56.048 0.055 0.000 1.131 56 H CB 1.036 30.840 29.762 0.069 0.000 1.849 56 H HN -0.294 nan 8.280 nan 0.000 0.555 57 K N 1.490 122.001 120.400 0.185 0.000 2.412 57 K HA 0.221 4.541 4.320 -0.000 0.000 0.281 57 K C -1.325 175.464 176.600 0.316 0.000 1.027 57 K CA 0.109 56.456 56.287 0.099 0.000 0.989 57 K CB -0.022 32.401 32.500 -0.128 0.000 0.935 57 K HN 0.448 nan 8.250 nan 0.000 0.475 58 L N 5.544 126.918 121.223 0.251 0.000 2.322 58 L HA 0.435 4.775 4.340 -0.000 0.000 0.281 58 L C -0.201 176.922 176.870 0.422 0.000 1.014 58 L CA -1.185 53.853 54.840 0.331 0.000 0.815 58 L CB 1.073 43.239 42.059 0.178 0.000 1.247 58 L HN 0.604 nan 8.230 nan 0.000 0.421 59 F N 3.212 123.402 119.950 0.401 0.000 2.467 59 F HA 0.153 4.680 4.527 -0.000 0.000 0.362 59 F C 0.267 176.181 175.800 0.190 0.000 1.090 59 F CA 0.000 58.235 58.000 0.391 0.000 1.202 59 F CB 0.585 39.729 39.000 0.239 0.000 1.113 59 F HN 0.420 nan 8.300 nan 0.000 0.541 60 D N 5.450 125.472 120.400 -0.629 0.000 2.441 60 D HA 0.304 4.944 4.640 -0.000 0.000 0.231 60 D C 0.621 176.387 176.300 -0.891 0.000 1.073 60 D CA -0.018 53.662 54.000 -0.534 0.000 0.850 60 D CB 1.779 42.421 40.800 -0.263 0.000 1.062 60 D HN 0.733 nan 8.370 nan 0.000 0.524 61 A N 2.635 124.962 122.820 -0.822 0.000 1.972 61 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 61 A C 1.932 179.218 177.584 -0.497 0.000 1.169 61 A CA 1.697 53.255 52.037 -0.798 0.000 0.635 61 A CB -0.312 18.069 19.000 -1.031 0.000 0.810 61 A HN 0.560 nan 8.150 nan 0.000 0.446 62 S N -0.815 114.689 115.700 -0.326 0.000 2.603 62 S HA -0.040 4.430 4.470 -0.000 0.000 0.229 62 S C 0.495 175.022 174.600 -0.122 0.000 0.972 62 S CA 1.007 59.105 58.200 -0.170 0.000 0.935 62 S CB -0.150 62.982 63.200 -0.113 0.000 0.769 62 S HN 0.472 nan 8.310 nan 0.000 0.536 63 D N 1.003 121.304 120.400 -0.165 0.000 2.431 63 D HA 0.238 4.877 4.640 -0.000 0.000 0.213 63 D C -0.205 176.067 176.300 -0.047 0.000 1.130 63 D CA 0.137 54.078 54.000 -0.099 0.000 0.834 63 D CB 0.908 41.638 40.800 -0.116 0.000 0.985 63 D HN 0.388 nan 8.370 nan 0.000 0.504 64 S N 0.055 115.739 115.700 -0.026 0.000 2.498 64 S HA 0.258 4.728 4.470 -0.000 0.000 0.317 64 S C 1.152 175.848 174.600 0.161 0.000 1.090 64 S CA -0.535 57.727 58.200 0.104 0.000 1.089 64 S CB 1.184 64.523 63.200 0.231 0.000 0.997 64 S HN 0.017 nan 8.310 nan 0.000 0.470 65 S N 3.098 118.881 115.700 0.138 0.000 2.527 65 S HA -0.033 4.437 4.470 -0.000 0.000 0.222 65 S C 1.404 176.101 174.600 0.163 0.000 0.985 65 S CA 0.676 58.957 58.200 0.135 0.000 0.921 65 S CB -0.315 62.940 63.200 0.090 0.000 0.772 65 S HN 0.819 nan 8.310 nan 0.000 0.529 66 S N -0.264 115.552 115.700 0.194 0.000 2.556 66 S HA 0.213 4.683 4.470 -0.000 0.000 0.216 66 S C 0.255 175.000 174.600 0.241 0.000 0.970 66 S CA -0.797 57.512 58.200 0.182 0.000 0.912 66 S CB -0.855 62.438 63.200 0.155 0.000 0.790 66 S HN 0.615 nan 8.310 nan 0.000 0.504 67 Y N 3.351 123.766 120.300 0.191 0.000 2.597 67 Y HA 0.352 4.902 4.550 -0.000 0.000 0.336 67 Y C -0.223 175.784 175.900 0.178 0.000 1.216 67 Y CA 0.065 58.309 58.100 0.240 0.000 1.463 67 Y CB 0.464 39.105 38.460 0.302 0.000 1.303 67 Y HN -0.098 nan 8.280 nan 0.000 0.576 68 K N 6.410 126.469 120.400 -0.569 0.000 2.502 68 K HA 0.113 4.433 4.320 -0.000 0.000 0.254 68 K C -0.853 175.274 176.600 -0.789 0.000 0.947 68 K CA -0.667 55.304 56.287 -0.526 0.000 0.834 68 K CB 0.914 33.297 32.500 -0.194 0.000 1.112 68 K HN 0.863 nan 8.250 nan 0.000 0.427 69 H N 3.115 121.733 119.070 -0.754 0.000 2.790 69 H HA 0.083 4.639 4.556 -0.000 0.000 0.358 69 H C -0.336 174.900 175.328 -0.153 0.000 1.103 69 H CA 1.205 57.039 56.048 -0.356 0.000 1.426 69 H CB 1.008 30.731 29.762 -0.065 0.000 1.424 69 H HN 0.703 nan 8.280 nan 0.000 0.599 70 N N 1.836 120.066 118.700 -0.784 0.000 2.919 70 N HA -0.007 4.733 4.740 -0.000 0.000 0.263 70 N C 1.063 176.181 175.510 -0.653 0.000 0.913 70 N CA 0.883 53.616 53.050 -0.528 0.000 1.085 70 N CB 0.241 38.575 38.487 -0.255 0.000 1.553 70 N HN 0.838 nan 8.380 nan 0.000 0.932 71 G N 0.833 109.388 108.800 -0.408 0.000 2.179 71 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.260 71 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.260 71 G C -0.054 174.825 174.900 -0.035 0.000 0.977 71 G CA 0.829 45.811 45.100 -0.197 0.000 0.641 71 G HN 0.466 nan 8.290 nan 0.000 0.533 72 T N 1.307 115.840 114.554 -0.035 0.000 2.853 72 T HA 0.361 4.711 4.350 -0.000 0.000 0.298 72 T C 0.483 175.207 174.700 0.040 0.000 0.978 72 T CA 0.435 62.530 62.100 -0.009 0.000 1.152 72 T CB 1.327 70.176 68.868 -0.031 0.000 0.914 72 T HN 0.459 nan 8.240 nan 0.000 0.539 73 E N 3.028 123.249 120.200 0.035 0.000 2.384 73 E HA 0.390 4.740 4.350 -0.000 0.000 0.266 73 E C -0.472 176.130 176.600 0.003 0.000 1.012 73 E CA -0.453 55.974 56.400 0.045 0.000 0.901 73 E CB 0.355 30.070 29.700 0.025 0.000 0.967 73 E HN 0.572 nan 8.360 nan 0.000 0.435 74 L N 0.943 122.156 121.223 -0.017 0.000 2.466 74 L HA 0.638 4.978 4.340 -0.000 0.000 0.258 74 L C -1.259 175.557 176.870 -0.089 0.000 0.973 74 L CA -0.758 54.050 54.840 -0.054 0.000 0.826 74 L CB 2.494 44.515 42.059 -0.063 0.000 1.372 74 L HN 0.316 nan 8.230 nan 0.000 0.409 75 T N 3.748 118.245 114.554 -0.094 0.000 2.841 75 T HA 0.722 5.072 4.350 -0.000 0.000 0.283 75 T C -0.959 173.656 174.700 -0.142 0.000 1.000 75 T CA -0.382 61.646 62.100 -0.120 0.000 0.977 75 T CB 1.622 70.439 68.868 -0.085 0.000 0.979 75 T HN 0.369 nan 8.240 nan 0.000 0.446 76 L N 3.499 124.608 121.223 -0.190 0.000 2.319 76 L HA 0.509 4.849 4.340 -0.000 0.000 0.281 76 L C 0.235 176.956 176.870 -0.250 0.000 1.005 76 L CA -0.423 54.269 54.840 -0.246 0.000 0.828 76 L CB 1.288 43.202 42.059 -0.243 0.000 1.227 76 L HN 0.456 nan 8.230 nan 0.000 0.415 77 R N 3.596 123.922 120.500 -0.290 0.000 2.246 77 R HA 0.508 4.848 4.340 -0.000 0.000 0.332 77 R C -1.054 175.090 176.300 -0.260 0.000 0.974 77 R CA -0.498 55.499 56.100 -0.172 0.000 0.837 77 R CB 1.030 31.277 30.300 -0.090 0.000 1.145 77 R HN 0.378 nan 8.270 nan 0.000 0.467 78 Y N -0.257 120.086 120.300 0.072 0.000 2.565 78 Y HA 0.164 4.714 4.550 -0.000 0.000 0.325 78 Y C 1.748 177.686 175.900 0.065 0.000 1.221 78 Y CA -0.505 57.648 58.100 0.088 0.000 1.316 78 Y CB 1.110 39.650 38.460 0.134 0.000 1.404 78 Y HN 0.463 nan 8.280 nan 0.000 0.527 79 S N -0.441 115.401 115.700 0.236 0.000 2.368 79 S HA -0.156 4.314 4.470 -0.000 0.000 0.225 79 S C 1.582 176.255 174.600 0.121 0.000 1.030 79 S CA 1.898 60.185 58.200 0.144 0.000 0.999 79 S CB -0.523 62.754 63.200 0.128 0.000 0.844 79 S HN 0.861 nan 8.310 nan 0.000 0.459 80 T N -1.526 113.096 114.554 0.114 0.000 3.069 80 T HA 0.559 4.909 4.350 -0.000 0.000 0.252 80 T C 0.482 175.190 174.700 0.013 0.000 1.053 80 T CA 0.287 62.410 62.100 0.038 0.000 0.964 80 T CB 0.587 69.436 68.868 -0.032 0.000 1.005 80 T HN 0.433 nan 8.240 nan 0.000 0.532 81 G N -0.284 108.583 108.800 0.111 0.000 2.328 81 G HA2 0.475 4.435 3.960 -0.000 0.000 0.295 81 G HA3 0.475 4.435 3.960 -0.000 0.000 0.295 81 G C -1.537 173.537 174.900 0.289 0.000 1.413 81 G CA -0.699 44.485 45.100 0.139 0.000 0.817 81 G HN 0.200 nan 8.290 nan 0.000 0.546 82 T N -0.281 114.433 114.554 0.267 0.000 2.893 82 T HA 0.768 5.118 4.350 -0.000 0.000 0.291 82 T C -0.234 174.502 174.700 0.060 0.000 1.028 82 T CA -0.279 61.928 62.100 0.177 0.000 0.995 82 T CB 1.686 70.593 68.868 0.065 0.000 1.051 82 T HN 1.664 nan 8.240 nan 0.000 0.470 83 V N -0.670 119.160 119.914 -0.140 0.000 2.876 83 V HA 0.981 5.101 4.120 -0.000 0.000 0.312 83 V C -0.482 175.382 176.094 -0.384 0.000 1.085 83 V CA -0.705 61.321 62.300 -0.457 0.000 0.945 83 V CB 1.945 33.151 31.823 -1.028 0.000 1.017 83 V HN 0.835 nan 8.190 nan 0.000 0.428 84 S N 1.195 116.672 115.700 -0.371 0.000 2.569 84 S HA 1.019 5.489 4.470 -0.000 0.000 0.280 84 S C -0.037 174.420 174.600 -0.238 0.000 1.111 84 S CA 0.425 58.475 58.200 -0.250 0.000 0.887 84 S CB 1.702 64.812 63.200 -0.151 0.000 1.095 84 S HN 2.087 nan 8.310 nan 0.000 0.476 85 G N 1.709 110.419 108.800 -0.150 0.000 2.485 85 G HA2 0.504 4.464 3.960 -0.000 0.000 0.182 85 G HA3 0.504 4.464 3.960 -0.000 0.000 0.182 85 G C -1.816 173.109 174.900 0.041 0.000 1.172 85 G CA -0.049 45.002 45.100 -0.082 0.000 0.996 85 G HN 1.204 nan 8.290 nan 0.000 0.496 86 F N -0.785 119.111 119.950 -0.090 0.000 2.626 86 F HA 0.849 5.376 4.527 -0.000 0.000 0.311 86 F C -0.734 174.982 175.800 -0.141 0.000 1.088 86 F CA -1.561 56.381 58.000 -0.096 0.000 0.949 86 F CB 1.102 40.061 39.000 -0.068 0.000 1.322 86 F HN 0.450 nan 8.300 nan 0.000 0.461 87 L N 2.110 123.317 121.223 -0.025 0.000 2.395 87 L HA 0.621 4.961 4.340 -0.000 0.000 0.269 87 L C -0.060 176.687 176.870 -0.204 0.000 1.133 87 L CA -0.131 54.595 54.840 -0.191 0.000 0.812 87 L CB 1.404 43.385 42.059 -0.130 0.000 1.125 87 L HN 0.832 nan 8.230 nan 0.000 0.452 88 S N 1.054 116.455 115.700 -0.497 0.000 2.579 88 S HA 0.412 4.882 4.470 -0.000 0.000 0.272 88 S C -1.347 172.917 174.600 -0.560 0.000 1.141 88 S CA -0.700 57.228 58.200 -0.453 0.000 0.843 88 S CB 2.458 65.434 63.200 -0.373 0.000 1.122 88 S HN 0.582 nan 8.310 nan 0.000 0.468 89 Q N 1.084 120.737 119.800 -0.245 0.000 2.375 89 Q HA 0.661 5.001 4.340 -0.000 0.000 0.271 89 Q C -2.020 174.088 176.000 0.179 0.000 1.074 89 Q CA -0.463 55.326 55.803 -0.024 0.000 0.808 89 Q CB 1.761 30.462 28.738 -0.062 0.000 1.327 89 Q HN 0.692 nan 8.270 nan 0.000 0.441 90 D N 1.501 122.080 120.400 0.297 0.000 2.764 90 D HA 0.238 4.878 4.640 -0.000 0.000 0.293 90 D C -1.148 175.244 176.300 0.153 0.000 1.287 90 D CA -0.519 53.647 54.000 0.276 0.000 0.768 90 D CB 1.134 42.190 40.800 0.427 0.000 1.288 90 D HN 0.667 nan 8.370 nan 0.000 0.426 91 I N -0.312 120.329 120.570 0.119 0.000 2.441 91 I HA 0.514 4.684 4.170 -0.000 0.000 0.287 91 I C -0.235 175.888 176.117 0.010 0.000 1.049 91 I CA -0.357 60.980 61.300 0.061 0.000 1.381 91 I CB 0.701 38.742 38.000 0.068 0.000 1.409 91 I HN 0.190 nan 8.210 nan 0.000 0.523 92 I N 5.261 125.817 120.570 -0.022 0.000 2.406 92 I HA 0.288 4.458 4.170 -0.000 0.000 0.290 92 I C -0.173 175.936 176.117 -0.014 0.000 0.999 92 I CA -0.399 60.863 61.300 -0.063 0.000 1.124 92 I CB 2.209 40.132 38.000 -0.127 0.000 1.289 92 I HN 0.642 nan 8.210 nan 0.000 0.441 93 T N 5.950 120.506 114.554 0.004 0.000 2.749 93 T HA 0.494 4.843 4.350 -0.000 0.000 0.287 93 T C -0.327 174.396 174.700 0.038 0.000 0.970 93 T CA -0.386 61.729 62.100 0.024 0.000 0.980 93 T CB 1.116 70.004 68.868 0.034 0.000 0.924 93 T HN 0.228 nan 8.240 nan 0.000 0.456 94 V N 2.306 122.244 119.914 0.041 0.000 2.524 94 V HA 0.609 4.729 4.120 -0.000 0.000 0.297 94 V C 0.972 177.087 176.094 0.035 0.000 1.035 94 V CA -0.814 61.526 62.300 0.066 0.000 0.867 94 V CB 1.232 33.110 31.823 0.092 0.000 1.004 94 V HN 1.107 nan 8.190 nan 0.000 0.426 95 G N 3.170 111.988 108.800 0.029 0.000 2.321 95 G HA2 0.049 4.009 3.960 -0.000 0.000 0.287 95 G HA3 0.049 4.009 3.960 -0.000 0.000 0.287 95 G C 1.268 176.175 174.900 0.011 0.000 1.018 95 G CA 1.230 46.332 45.100 0.004 0.000 0.855 95 G HN 2.386 nan 8.290 nan 0.000 0.507 96 G N -1.629 107.182 108.800 0.019 0.000 2.258 96 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.233 96 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.233 96 G C 0.470 175.379 174.900 0.015 0.000 1.006 96 G CA 0.246 45.356 45.100 0.017 0.000 0.620 96 G HN 1.207 nan 8.290 nan 0.000 0.511 97 I N 2.060 122.638 120.570 0.013 0.000 2.428 97 I HA 0.442 4.612 4.170 -0.000 0.000 0.289 97 I C 0.109 176.231 176.117 0.008 0.000 1.019 97 I CA -0.176 61.128 61.300 0.007 0.000 1.351 97 I CB 1.629 39.629 38.000 -0.000 0.000 1.412 97 I HN 0.013 nan 8.210 nan 0.000 0.513 98 T N 6.098 120.655 114.554 0.006 0.000 2.770 98 T HA 0.539 4.889 4.350 -0.000 0.000 0.283 98 T C -0.430 174.272 174.700 0.002 0.000 0.988 98 T CA -0.526 61.580 62.100 0.009 0.000 0.957 98 T CB 1.232 70.109 68.868 0.015 0.000 0.930 98 T HN 0.429 nan 8.240 nan 0.000 0.443 99 V N 0.884 120.799 119.914 0.001 0.000 2.925 99 V HA 0.728 4.848 4.120 -0.000 0.000 0.311 99 V C -0.053 176.047 176.094 0.009 0.000 1.104 99 V CA -0.957 61.341 62.300 -0.002 0.000 0.954 99 V CB 1.833 33.647 31.823 -0.014 0.000 1.022 99 V HN 0.690 nan 8.190 nan 0.000 0.427 100 T N 3.777 118.341 114.554 0.016 0.000 2.832 100 T HA 0.583 4.933 4.350 -0.000 0.000 0.296 100 T C -0.385 174.337 174.700 0.035 0.000 0.968 100 T CA 0.199 62.318 62.100 0.032 0.000 1.107 100 T CB 0.981 69.866 68.868 0.029 0.000 0.916 100 T HN 0.978 nan 8.240 nan 0.000 0.517 101 Q N 2.515 122.354 119.800 0.066 0.000 2.345 101 Q HA 0.488 4.828 4.340 -0.000 0.000 0.275 101 Q C -1.375 174.726 176.000 0.168 0.000 1.063 101 Q CA -0.714 55.141 55.803 0.086 0.000 0.819 101 Q CB 1.395 30.166 28.738 0.054 0.000 1.356 101 Q HN 0.422 nan 8.270 nan 0.000 0.418 102 M N 4.549 124.212 119.600 0.106 0.000 2.144 102 M HA 0.449 4.929 4.480 -0.000 0.000 0.356 102 M C -1.169 175.200 176.300 0.116 0.000 1.217 102 M CA -0.194 55.133 55.300 0.046 0.000 1.087 102 M CB -0.043 32.547 32.600 -0.017 0.000 1.609 102 M HN 0.704 nan 8.290 nan 0.000 0.467 103 F N 0.490 120.381 119.950 -0.100 0.000 2.664 103 F HA 0.898 5.425 4.527 -0.000 0.000 0.317 103 F C -0.022 175.702 175.800 -0.128 0.000 1.108 103 F CA -1.510 56.421 58.000 -0.115 0.000 0.957 103 F CB 0.779 39.666 39.000 -0.188 0.000 1.365 103 F HN 0.505 nan 8.300 nan 0.000 0.475 104 G N 0.328 109.136 108.800 0.014 0.000 2.356 104 G HA2 0.482 4.442 3.960 -0.000 0.000 0.298 104 G HA3 0.482 4.442 3.960 -0.000 0.000 0.298 104 G C -1.379 173.428 174.900 -0.155 0.000 1.145 104 G CA -0.605 44.405 45.100 -0.149 0.000 0.850 104 G HN 0.687 nan 8.290 nan 0.000 0.487 105 E N 1.398 121.293 120.200 -0.507 0.000 2.081 105 E HA 0.264 4.614 4.350 -0.000 0.000 0.276 105 E C -0.502 175.825 176.600 -0.455 0.000 0.950 105 E CA -0.422 55.692 56.400 -0.477 0.000 0.776 105 E CB 2.001 31.168 29.700 -0.888 0.000 1.094 105 E HN 0.179 nan 8.360 nan 0.000 0.402 106 V N 3.407 123.195 119.914 -0.210 0.000 2.461 106 V HA 0.044 4.164 4.120 -0.000 0.000 0.275 106 V C 1.245 177.219 176.094 -0.200 0.000 1.047 106 V CA 0.273 62.410 62.300 -0.273 0.000 0.955 106 V CB 1.178 32.754 31.823 -0.411 0.000 0.988 106 V HN 0.828 nan 8.190 nan 0.000 0.471 107 T N 0.554 114.996 114.554 -0.188 0.000 3.044 107 T HA 0.336 4.686 4.350 -0.000 0.000 0.260 107 T C 0.245 174.754 174.700 -0.320 0.000 1.019 107 T CA -0.181 61.854 62.100 -0.107 0.000 0.921 107 T CB 0.103 69.016 68.868 0.074 0.000 1.053 107 T HN 0.638 nan 8.240 nan 0.000 0.533 108 E N 1.143 121.026 120.200 -0.528 0.000 2.283 108 E HA 0.502 4.852 4.350 -0.000 0.000 0.258 108 E C -1.560 174.539 176.600 -0.834 0.000 0.893 108 E CA -0.263 55.549 56.400 -0.980 0.000 0.798 108 E CB 2.152 31.573 29.700 -0.465 0.000 1.242 108 E HN 0.267 nan 8.360 nan 0.000 0.414 109 M N 4.908 123.928 119.600 -0.966 0.000 2.037 109 M HA 0.303 4.783 4.480 -0.000 0.000 0.255 109 M C -2.714 173.516 176.300 -0.117 0.000 0.914 109 M CA -1.960 53.006 55.300 -0.557 0.000 0.986 109 M CB 1.471 33.725 32.600 -0.576 0.000 1.947 109 M HN 0.128 nan 8.290 nan 0.000 0.419 110 P HA 0.004 nan 4.420 nan 0.000 0.262 110 P C 0.349 177.817 177.300 0.281 0.000 1.182 110 P CA 0.452 63.711 63.100 0.265 0.000 0.761 110 P CB 0.722 32.555 31.700 0.222 0.000 0.795 111 A N 4.378 127.322 122.820 0.207 0.000 1.927 111 A HA -0.156 4.164 4.320 -0.000 0.000 0.220 111 A C 1.057 178.679 177.584 0.062 0.000 1.185 111 A CA 1.502 53.614 52.037 0.125 0.000 0.639 111 A CB -0.764 18.279 19.000 0.071 0.000 0.820 111 A HN 0.508 nan 8.150 nan 0.000 0.451 112 L N -0.059 121.190 121.223 0.042 0.000 2.287 112 L HA 0.385 4.725 4.340 -0.000 0.000 0.287 112 L C -1.583 175.258 176.870 -0.048 0.000 1.022 112 L CA -1.297 53.519 54.840 -0.040 0.000 0.814 112 L CB 1.880 43.916 42.059 -0.038 0.000 1.217 112 L HN 0.101 nan 8.230 nan 0.000 0.420 113 P HA 0.079 nan 4.420 nan 0.000 0.267 113 P C 1.176 178.239 177.300 -0.395 0.000 1.289 113 P CA 0.250 63.153 63.100 -0.328 0.000 0.866 113 P CB 0.232 31.685 31.700 -0.412 0.000 1.309 114 F N -0.385 119.519 119.950 -0.077 0.000 2.408 114 F HA -0.029 4.498 4.527 -0.000 0.000 0.300 114 F C 2.386 178.148 175.800 -0.064 0.000 1.090 114 F CA 0.783 58.711 58.000 -0.120 0.000 1.427 114 F CB -0.650 38.277 39.000 -0.120 0.000 1.070 114 F HN -0.157 nan 8.300 nan 0.000 0.549 115 M N -0.517 119.112 119.600 0.047 0.000 2.394 115 M HA -0.054 4.426 4.480 -0.000 0.000 0.264 115 M C 1.724 177.959 176.300 -0.108 0.000 1.073 115 M CA 1.301 56.577 55.300 -0.040 0.000 1.111 115 M CB -0.831 31.691 32.600 -0.129 0.000 1.401 115 M HN 0.208 nan 8.290 nan 0.000 0.448 116 L N -0.612 120.537 121.223 -0.124 0.000 2.592 116 L HA 0.203 4.543 4.340 -0.000 0.000 0.227 116 L C 0.790 177.552 176.870 -0.180 0.000 1.127 116 L CA -0.536 54.224 54.840 -0.132 0.000 0.884 116 L CB -0.371 41.614 42.059 -0.123 0.000 1.065 116 L HN 0.014 nan 8.230 nan 0.000 0.457 117 A N -0.004 122.664 122.820 -0.254 0.000 2.320 117 A HA 0.208 4.528 4.320 -0.000 0.000 0.287 117 A C 1.072 178.393 177.584 -0.437 0.000 1.181 117 A CA -0.373 51.338 52.037 -0.543 0.000 0.831 117 A CB 0.640 19.064 19.000 -0.961 0.000 1.102 117 A HN 0.115 nan 8.150 nan 0.000 0.513 118 E N 1.677 121.546 120.200 -0.551 0.000 2.112 118 E HA -0.023 4.327 4.350 -0.000 0.000 0.190 118 E C 0.249 176.546 176.600 -0.506 0.000 0.979 118 E CA 0.700 56.759 56.400 -0.569 0.000 0.814 118 E CB -0.086 29.159 29.700 -0.759 0.000 0.762 118 E HN 0.765 nan 8.360 nan 0.000 0.460 119 F N 0.299 119.981 119.950 -0.446 0.000 2.403 119 F HA 0.225 4.752 4.527 -0.000 0.000 0.320 119 F C 1.068 176.789 175.800 -0.133 0.000 1.176 119 F CA -0.624 57.118 58.000 -0.430 0.000 1.206 119 F CB 0.379 39.166 39.000 -0.355 0.000 1.235 119 F HN -0.301 nan 8.300 nan 0.000 0.565 120 D N 0.118 120.550 120.400 0.054 0.000 2.338 120 D HA 0.230 4.869 4.640 -0.000 0.000 0.224 120 D C 0.908 177.065 176.300 -0.239 0.000 0.967 120 D CA 1.074 55.069 54.000 -0.008 0.000 0.896 120 D CB 0.460 41.392 40.800 0.221 0.000 1.028 120 D HN 0.733 nan 8.370 nan 0.000 0.493 121 G N -0.252 108.356 108.800 -0.319 0.000 2.911 121 G HA2 0.535 4.495 3.960 -0.000 0.000 0.299 121 G HA3 0.535 4.495 3.960 -0.000 0.000 0.299 121 G C -1.533 172.804 174.900 -0.938 0.000 1.283 121 G CA -0.312 44.147 45.100 -1.068 0.000 0.805 121 G HN -0.038 nan 8.290 nan 0.000 0.548 122 V N -0.574 118.556 119.914 -1.306 0.000 2.841 122 V HA 0.604 4.724 4.120 -0.000 0.000 0.310 122 V C -0.760 174.970 176.094 -0.607 0.000 1.090 122 V CA -0.680 61.125 62.300 -0.826 0.000 0.930 122 V CB 2.011 33.496 31.823 -0.564 0.000 1.014 122 V HN 0.550 nan 8.190 nan 0.000 0.425 123 V N 2.794 122.394 119.914 -0.523 0.000 2.326 123 V HA 0.565 4.685 4.120 -0.000 0.000 0.281 123 V C 0.797 176.792 176.094 -0.166 0.000 1.015 123 V CA -0.376 61.700 62.300 -0.372 0.000 0.823 123 V CB 1.493 32.976 31.823 -0.566 0.000 1.009 123 V HN 1.032 nan 8.190 nan 0.000 0.436 124 G N 5.096 113.871 108.800 -0.041 0.000 2.365 124 G HA2 0.338 4.297 3.960 -0.000 0.000 0.249 124 G HA3 0.338 4.297 3.960 -0.000 0.000 0.249 124 G C 0.513 175.424 174.900 0.018 0.000 1.288 124 G CA -0.303 44.819 45.100 0.036 0.000 0.887 124 G HN 0.543 nan 8.290 nan 0.000 0.524 125 M N 2.634 122.237 119.600 0.005 0.000 2.346 125 M HA 0.192 4.672 4.480 -0.000 0.000 0.280 125 M C 1.334 177.717 176.300 0.137 0.000 1.075 125 M CA -0.567 54.671 55.300 -0.103 0.000 0.989 125 M CB 0.337 32.729 32.600 -0.346 0.000 1.447 125 M HN 0.540 nan 8.290 nan 0.000 0.511 126 G N 0.106 109.028 108.800 0.202 0.000 2.588 126 G HA2 0.439 4.399 3.960 -0.000 0.000 0.278 126 G HA3 0.439 4.399 3.960 -0.000 0.000 0.278 126 G C -0.594 174.356 174.900 0.083 0.000 1.307 126 G CA -0.482 44.785 45.100 0.279 0.000 1.016 126 G HN 0.126 nan 8.290 nan 0.000 0.503 127 F N -1.108 118.839 119.950 -0.006 0.000 2.378 127 F HA 0.301 4.828 4.527 -0.000 0.000 0.319 127 F C 1.686 177.488 175.800 0.003 0.000 1.155 127 F CA -0.556 57.422 58.000 -0.036 0.000 1.157 127 F CB 1.188 40.089 39.000 -0.165 0.000 1.252 127 F HN 0.279 nan 8.300 nan 0.000 0.550 128 I N 0.628 121.323 120.570 0.207 0.000 2.567 128 I HA -0.221 3.949 4.170 -0.000 0.000 0.257 128 I C 1.589 177.758 176.117 0.088 0.000 1.184 128 I CA 1.228 62.600 61.300 0.119 0.000 1.451 128 I CB -0.091 37.964 38.000 0.092 0.000 1.089 128 I HN 0.663 nan 8.210 nan 0.000 0.441 129 E N 0.454 120.707 120.200 0.088 0.000 2.265 129 E HA -0.219 4.131 4.350 -0.000 0.000 0.196 129 E C 1.585 178.200 176.600 0.024 0.000 0.996 129 E CA 0.894 57.309 56.400 0.025 0.000 0.832 129 E CB 0.004 29.683 29.700 -0.036 0.000 0.756 129 E HN 0.487 nan 8.360 nan 0.000 0.491 130 Q N -0.724 119.110 119.800 0.057 0.000 2.247 130 Q HA 0.319 4.659 4.340 -0.000 0.000 0.211 130 Q C -0.191 175.833 176.000 0.040 0.000 0.861 130 Q CA 0.063 55.893 55.803 0.044 0.000 0.949 130 Q CB 0.795 29.573 28.738 0.068 0.000 1.115 130 Q HN 0.147 nan 8.270 nan 0.000 0.507 131 A N 1.573 124.422 122.820 0.048 0.000 2.450 131 A HA 0.311 4.631 4.320 -0.000 0.000 0.255 131 A C 0.211 177.803 177.584 0.013 0.000 1.096 131 A CA -0.328 51.732 52.037 0.038 0.000 0.778 131 A CB 0.180 19.209 19.000 0.048 0.000 1.031 131 A HN 0.112 nan 8.150 nan 0.000 0.494 132 I N 1.908 122.478 120.570 -0.001 0.000 2.529 132 I HA 0.286 4.456 4.170 -0.000 0.000 0.284 132 I C 1.541 177.650 176.117 -0.014 0.000 1.082 132 I CA 1.472 62.760 61.300 -0.019 0.000 1.406 132 I CB -0.015 37.960 38.000 -0.043 0.000 1.405 132 I HN 1.116 nan 8.210 nan 0.000 0.548 133 G N 6.140 114.930 108.800 -0.017 0.000 2.166 133 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.260 133 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.260 133 G C 0.667 175.562 174.900 -0.010 0.000 0.986 133 G CA 0.121 45.211 45.100 -0.017 0.000 0.683 133 G HN 0.630 nan 8.290 nan 0.000 0.527 134 R N -2.651 117.847 120.500 -0.002 0.000 3.322 134 R HA -0.164 4.176 4.340 -0.000 0.000 0.253 134 R C 0.471 176.775 176.300 0.007 0.000 0.987 134 R CA 1.049 57.152 56.100 0.005 0.000 0.666 134 R CB -2.638 27.662 30.300 0.001 0.000 1.072 134 R HN 0.871 nan 8.270 nan 0.000 0.447 135 V N 1.225 121.146 119.914 0.010 0.000 2.465 135 V HA 0.143 4.263 4.120 -0.000 0.000 0.279 135 V C 1.138 177.248 176.094 0.026 0.000 1.045 135 V CA -0.315 61.992 62.300 0.011 0.000 0.938 135 V CB 1.897 33.726 31.823 0.009 0.000 0.986 135 V HN 0.290 nan 8.190 nan 0.000 0.467 136 T N 8.498 123.067 114.554 0.024 0.000 2.871 136 T HA 0.119 4.469 4.350 -0.000 0.000 0.296 136 T C -2.278 172.448 174.700 0.043 0.000 0.998 136 T CA -0.257 61.863 62.100 0.033 0.000 1.162 136 T CB 0.407 69.289 68.868 0.023 0.000 0.947 136 T HN 0.479 nan 8.240 nan 0.000 0.536 137 P HA 0.221 nan 4.420 nan 0.000 0.271 137 P C 1.150 178.488 177.300 0.062 0.000 1.218 137 P CA -0.478 62.663 63.100 0.068 0.000 0.780 137 P CB 0.567 32.320 31.700 0.088 0.000 0.901 138 I N 1.662 122.267 120.570 0.058 0.000 2.335 138 I HA -0.268 3.902 4.170 -0.000 0.000 0.251 138 I C 1.635 177.787 176.117 0.058 0.000 1.129 138 I CA 1.495 62.822 61.300 0.046 0.000 1.402 138 I CB -0.122 37.902 38.000 0.040 0.000 1.069 138 I HN 0.301 nan 8.210 nan 0.000 0.424 139 F N 1.115 121.034 119.950 -0.052 0.000 2.367 139 F HA -0.195 4.332 4.527 -0.000 0.000 0.298 139 F C 2.081 177.881 175.800 0.001 0.000 1.094 139 F CA 1.262 59.230 58.000 -0.053 0.000 1.409 139 F CB -0.079 38.855 39.000 -0.110 0.000 1.064 139 F HN 0.120 nan 8.300 nan 0.000 0.528 140 D N 0.023 120.442 120.400 0.033 0.000 2.144 140 D HA -0.167 4.473 4.640 -0.000 0.000 0.200 140 D C 1.693 177.943 176.300 -0.083 0.000 0.978 140 D CA 1.196 55.187 54.000 -0.015 0.000 0.833 140 D CB -0.494 40.333 40.800 0.046 0.000 0.961 140 D HN 0.452 nan 8.370 nan 0.000 0.470 141 N N 0.263 118.924 118.700 -0.065 0.000 2.188 141 N HA -0.053 4.687 4.740 -0.000 0.000 0.184 141 N C 2.017 177.460 175.510 -0.111 0.000 1.018 141 N CA 0.406 53.418 53.050 -0.063 0.000 0.858 141 N CB 0.173 38.642 38.487 -0.029 0.000 0.989 141 N HN 0.131 nan 8.380 nan 0.000 0.426 142 I N 0.915 121.372 120.570 -0.189 0.000 2.252 142 I HA -0.209 3.961 4.170 -0.000 0.000 0.245 142 I C 1.992 177.947 176.117 -0.270 0.000 1.102 142 I CA 0.940 62.102 61.300 -0.230 0.000 1.385 142 I CB -0.197 37.621 38.000 -0.305 0.000 1.064 142 I HN 0.144 nan 8.210 nan 0.000 0.414 143 I N 0.359 120.698 120.570 -0.386 0.000 2.286 143 I HA -0.274 3.896 4.170 -0.000 0.000 0.248 143 I C 2.485 178.523 176.117 -0.132 0.000 1.115 143 I CA 1.225 62.359 61.300 -0.277 0.000 1.392 143 I CB -0.257 37.593 38.000 -0.251 0.000 1.065 143 I HN 0.145 nan 8.210 nan 0.000 0.418 144 S N 0.119 115.756 115.700 -0.105 0.000 2.469 144 S HA -0.204 4.266 4.470 -0.000 0.000 0.238 144 S C 1.809 176.380 174.600 -0.048 0.000 0.998 144 S CA 1.034 59.200 58.200 -0.057 0.000 0.957 144 S CB -0.222 62.953 63.200 -0.041 0.000 0.764 144 S HN 0.515 nan 8.310 nan 0.000 0.514 145 Q N 0.065 119.827 119.800 -0.063 0.000 2.311 145 Q HA 0.121 4.461 4.340 -0.000 0.000 0.203 145 Q C 1.297 177.275 176.000 -0.036 0.000 0.954 145 Q CA 0.406 56.182 55.803 -0.044 0.000 0.885 145 Q CB -0.099 28.610 28.738 -0.048 0.000 0.963 145 Q HN 0.586 nan 8.270 nan 0.000 0.471 146 G N 1.301 110.074 108.800 -0.044 0.000 2.314 146 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.292 146 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.292 146 G C 0.572 175.460 174.900 -0.020 0.000 1.059 146 G CA 0.464 45.547 45.100 -0.028 0.000 0.982 146 G HN 0.410 nan 8.290 nan 0.000 0.505 147 V N -3.305 116.592 119.914 -0.027 0.000 3.455 147 V HA 0.517 4.637 4.120 -0.000 0.000 0.250 147 V C 1.499 177.591 176.094 -0.003 0.000 1.230 147 V CA 0.303 62.595 62.300 -0.013 0.000 1.105 147 V CB -0.081 31.733 31.823 -0.016 0.000 0.850 147 V HN 0.353 nan 8.190 nan 0.000 0.461 148 L N 1.238 122.456 121.223 -0.008 0.000 2.461 148 L HA 0.284 4.624 4.340 -0.000 0.000 0.272 148 L C 1.507 178.399 176.870 0.036 0.000 1.197 148 L CA -0.156 54.698 54.840 0.024 0.000 0.836 148 L CB 0.555 42.633 42.059 0.033 0.000 1.105 148 L HN 0.089 nan 8.230 nan 0.000 0.477 149 K N 0.920 121.351 120.400 0.051 0.000 2.365 149 K HA 0.109 4.429 4.320 -0.000 0.000 0.197 149 K C -0.338 176.297 176.600 0.058 0.000 1.042 149 K CA 0.781 57.097 56.287 0.048 0.000 0.987 149 K CB 0.284 32.812 32.500 0.046 0.000 0.779 149 K HN 0.511 nan 8.250 nan 0.000 0.484 150 E N -0.615 119.636 120.200 0.085 0.000 2.352 150 E HA 0.107 4.457 4.350 -0.000 0.000 0.280 150 E C -1.447 175.252 176.600 0.167 0.000 0.930 150 E CA -0.486 55.974 56.400 0.100 0.000 0.765 150 E CB 1.592 31.345 29.700 0.087 0.000 1.219 150 E HN -0.129 nan 8.360 nan 0.000 0.434 151 D N 1.784 122.290 120.400 0.177 0.000 2.934 151 D HA 0.134 4.774 4.640 -0.000 0.000 0.237 151 D C -0.724 175.797 176.300 0.369 0.000 1.158 151 D CA 0.401 54.582 54.000 0.300 0.000 0.971 151 D CB 0.148 41.084 40.800 0.228 0.000 1.123 151 D HN 0.191 nan 8.370 nan 0.000 0.467 152 V N -1.430 118.693 119.914 0.348 0.000 3.087 152 V HA 0.833 4.953 4.120 -0.000 0.000 0.306 152 V C -1.163 175.025 176.094 0.155 0.000 1.187 152 V CA -1.210 61.168 62.300 0.131 0.000 0.999 152 V CB 1.813 33.635 31.823 -0.001 0.000 1.049 152 V HN 0.016 nan 8.190 nan 0.000 0.431 153 F N 0.501 120.358 119.950 -0.154 0.000 2.588 153 F HA 0.964 5.491 4.527 -0.000 0.000 0.314 153 F C -0.355 175.408 175.800 -0.063 0.000 1.069 153 F CA -0.880 57.017 58.000 -0.172 0.000 0.931 153 F CB 1.764 40.515 39.000 -0.415 0.000 1.260 153 F HN 0.547 nan 8.300 nan 0.000 0.465 154 S N 1.533 117.282 115.700 0.081 0.000 2.536 154 S HA 0.716 5.186 4.470 -0.000 0.000 0.287 154 S C -1.602 172.902 174.600 -0.160 0.000 1.101 154 S CA -0.513 57.674 58.200 -0.021 0.000 0.950 154 S CB 1.399 64.622 63.200 0.038 0.000 1.056 154 S HN 0.479 nan 8.310 nan 0.000 0.481 155 F N 2.344 122.063 119.950 -0.385 0.000 2.458 155 F HA 0.501 5.028 4.527 -0.000 0.000 0.336 155 F C -0.493 174.971 175.800 -0.561 0.000 1.114 155 F CA -0.756 56.990 58.000 -0.422 0.000 0.987 155 F CB 1.212 39.929 39.000 -0.471 0.000 1.130 155 F HN 0.605 nan 8.300 nan 0.000 0.458 156 Y N 4.537 124.675 120.300 -0.269 0.000 2.326 156 Y HA 0.455 5.005 4.550 -0.000 0.000 0.329 156 Y C -1.885 174.041 175.900 0.044 0.000 0.973 156 Y CA -1.582 56.473 58.100 -0.075 0.000 1.162 156 Y CB 0.723 39.243 38.460 0.099 0.000 1.147 156 Y HN 0.565 nan 8.280 nan 0.000 0.456 157 Y N 6.413 126.277 120.300 -0.726 0.000 2.345 157 Y HA 0.257 4.807 4.550 -0.000 0.000 0.331 157 Y C 0.397 175.822 175.900 -0.791 0.000 0.959 157 Y CA -1.059 56.565 58.100 -0.794 0.000 1.204 157 Y CB 1.280 39.193 38.460 -0.911 0.000 1.135 157 Y HN 0.691 nan 8.280 nan 0.000 0.477 158 N N 2.192 120.588 118.700 -0.506 0.000 2.381 158 N HA 0.200 4.940 4.740 -0.000 0.000 0.254 158 N C -0.418 175.099 175.510 0.012 0.000 1.264 158 N CA -0.682 52.215 53.050 -0.254 0.000 0.942 158 N CB 0.729 39.185 38.487 -0.051 0.000 1.190 158 N HN 0.573 nan 8.380 nan 0.000 0.495 159 R N 0.801 121.317 120.500 0.027 0.000 2.582 159 R HA 0.009 4.349 4.340 -0.000 0.000 0.271 159 R C 0.821 177.140 176.300 0.031 0.000 1.078 159 R CA -0.314 55.806 56.100 0.034 0.000 1.127 159 R CB 0.358 30.667 30.300 0.016 0.000 1.038 159 R HN 0.608 nan 8.270 nan 0.000 0.500 160 D N 0.863 121.270 120.400 0.013 0.000 2.192 160 D HA -0.281 4.359 4.640 -0.000 0.000 0.189 160 D C 0.621 176.916 176.300 -0.009 0.000 1.007 160 D CA 2.042 56.033 54.000 -0.015 0.000 0.859 160 D CB -0.023 40.772 40.800 -0.008 0.000 0.936 160 D HN 0.452 nan 8.370 nan 0.000 0.447 161 S N -1.504 114.200 115.700 0.007 0.000 3.366 161 S HA -0.309 4.161 4.470 -0.000 0.000 0.625 161 S C 1.418 176.024 174.600 0.009 0.000 2.797 161 S CA 3.973 62.181 58.200 0.014 0.000 3.953 161 S CB -1.379 61.837 63.200 0.028 0.000 0.301 161 S HN 1.411 nan 8.310 nan 0.000 1.237 162 E N -3.459 116.750 120.200 0.015 0.000 4.363 162 E HA -0.168 4.182 4.350 -0.000 0.000 0.168 162 E C 0.601 177.211 176.600 0.017 0.000 1.142 162 E CA 2.771 59.179 56.400 0.015 0.000 2.522 162 E CB -2.788 26.918 29.700 0.009 0.000 1.706 162 E HN 2.811 nan 8.360 nan 0.000 0.510 166 G N 0.961 109.792 108.800 0.051 0.000 2.422 166 G HA2 0.445 4.405 3.960 -0.000 0.000 0.218 166 G HA3 0.445 4.405 3.960 -0.000 0.000 0.218 166 G C 0.576 175.539 174.900 0.106 0.000 1.140 166 G CA 0.896 46.014 45.100 0.029 0.000 0.775 166 G HN 1.451 nan 8.290 nan 0.000 0.545 167 G N -2.048 106.825 108.800 0.123 0.000 2.320 167 G HA2 0.489 4.449 3.960 -0.000 0.000 0.296 167 G HA3 0.489 4.449 3.960 -0.000 0.000 0.296 167 G C -1.999 173.020 174.900 0.197 0.000 1.306 167 G CA -0.094 45.087 45.100 0.136 0.000 0.836 167 G HN 0.495 nan 8.290 nan 0.000 0.517 168 Q N -0.534 119.392 119.800 0.210 0.000 2.403 168 Q HA 0.529 4.869 4.340 -0.000 0.000 0.267 168 Q C -1.896 174.057 176.000 -0.077 0.000 0.991 168 Q CA -0.711 55.150 55.803 0.097 0.000 0.906 168 Q CB 2.089 30.933 28.738 0.177 0.000 1.422 168 Q HN 0.624 nan 8.270 nan 0.000 0.400 169 I N 2.919 123.326 120.570 -0.272 0.000 2.441 169 I HA 0.499 4.669 4.170 -0.000 0.000 0.295 169 I C -0.578 175.385 176.117 -0.257 0.000 0.994 169 I CA -1.110 59.878 61.300 -0.519 0.000 1.144 169 I CB 2.086 39.526 38.000 -0.933 0.000 1.314 169 I HN 0.351 nan 8.210 nan 0.000 0.445 170 V N 6.725 126.553 119.914 -0.144 0.000 2.409 170 V HA 0.344 4.464 4.120 -0.000 0.000 0.291 170 V C -0.369 175.746 176.094 0.034 0.000 1.020 170 V CA -0.683 61.615 62.300 -0.004 0.000 0.848 170 V CB 1.716 33.607 31.823 0.114 0.000 0.990 170 V HN 0.338 nan 8.190 nan 0.000 0.430 171 L N 4.373 125.628 121.223 0.054 0.000 2.264 171 L HA 0.752 5.092 4.340 -0.000 0.000 0.289 171 L C 1.096 178.081 176.870 0.193 0.000 1.044 171 L CA 1.056 56.003 54.840 0.177 0.000 0.807 171 L CB 0.416 42.565 42.059 0.150 0.000 1.192 171 L HN 0.963 nan 8.230 nan 0.000 0.425 172 G N 2.035 110.997 108.800 0.269 0.000 2.195 172 G HA2 0.037 3.997 3.960 -0.000 0.000 0.224 172 G HA3 0.037 3.997 3.960 -0.000 0.000 0.224 172 G C 0.361 175.350 174.900 0.149 0.000 0.990 172 G CA 0.080 45.299 45.100 0.198 0.000 0.639 172 G HN 1.244 nan 8.290 nan 0.000 0.514 173 G N -1.498 107.387 108.800 0.143 0.000 2.435 173 G HA2 0.673 4.633 3.960 -0.000 0.000 0.228 173 G HA3 0.673 4.633 3.960 -0.000 0.000 0.228 173 G C -0.980 174.015 174.900 0.158 0.000 1.198 173 G CA 0.809 45.983 45.100 0.124 0.000 0.948 173 G HN 1.231 nan 8.290 nan 0.000 0.487 174 S N -0.391 115.439 115.700 0.217 0.000 2.595 174 S HA 0.618 5.088 4.470 -0.000 0.000 0.281 174 S C -1.968 172.835 174.600 0.339 0.000 1.117 174 S CA -0.498 57.928 58.200 0.377 0.000 0.873 174 S CB 2.145 65.616 63.200 0.452 0.000 1.108 174 S HN 0.628 nan 8.310 nan 0.000 0.477 175 D N 1.524 122.142 120.400 0.363 0.000 2.454 175 D HA 0.418 5.058 4.640 -0.000 0.000 0.225 175 D C -1.933 174.297 176.300 -0.118 0.000 1.081 175 D CA -2.252 51.826 54.000 0.130 0.000 0.864 175 D CB 1.455 42.354 40.800 0.165 0.000 1.040 175 D HN 0.016 nan 8.370 nan 0.000 0.517 176 P HA -0.165 nan 4.420 nan 0.000 0.220 176 P C 1.096 177.958 177.300 -0.730 0.000 1.144 176 P CA 0.877 63.516 63.100 -0.769 0.000 0.800 176 P CB 0.394 31.851 31.700 -0.406 0.000 0.772 177 Q N -1.189 118.295 119.800 -0.527 0.000 2.291 177 Q HA -0.148 4.192 4.340 -0.000 0.000 0.205 177 Q C 0.918 176.476 176.000 -0.738 0.000 0.970 177 Q CA 1.541 56.989 55.803 -0.592 0.000 0.876 177 Q CB -0.568 27.802 28.738 -0.613 0.000 0.935 177 Q HN 0.432 nan 8.270 nan 0.000 0.455 178 H N -1.682 117.132 119.070 -0.427 0.000 2.528 178 H HA 0.229 4.785 4.556 -0.000 0.000 0.282 178 H C -1.174 174.008 175.328 -0.243 0.000 1.097 178 H CA -0.246 55.548 56.048 -0.424 0.000 1.121 178 H CB 0.391 29.755 29.762 -0.662 0.000 1.590 178 H HN 0.198 nan 8.280 nan 0.000 0.553 179 Y N -1.210 118.888 120.300 -0.337 0.000 2.609 179 Y HA 0.512 5.062 4.550 -0.000 0.000 0.336 179 Y C -1.477 174.267 175.900 -0.261 0.000 1.129 179 Y CA -1.493 56.428 58.100 -0.298 0.000 1.040 179 Y CB 1.357 39.501 38.460 -0.527 0.000 1.310 179 Y HN 0.074 nan 8.280 nan 0.000 0.460 180 E N 1.065 121.256 120.200 -0.014 0.000 2.433 180 E HA 0.718 5.068 4.350 -0.000 0.000 0.273 180 E C -0.054 176.551 176.600 0.009 0.000 0.950 180 E CA -1.125 55.227 56.400 -0.079 0.000 0.796 180 E CB 2.272 31.924 29.700 -0.079 0.000 1.330 180 E HN 1.530 nan 8.360 nan 0.000 0.455 181 G N 1.059 109.848 108.800 -0.018 0.000 2.698 181 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.233 181 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.233 181 G C -0.848 174.037 174.900 -0.024 0.000 1.352 181 G CA -0.042 45.060 45.100 0.003 0.000 0.879 181 G HN 0.945 nan 8.290 nan 0.000 0.567 182 N N -1.230 117.429 118.700 -0.068 0.000 2.457 182 N HA 0.747 5.487 4.740 -0.000 0.000 0.290 182 N C -0.487 174.810 175.510 -0.354 0.000 1.232 182 N CA -1.031 51.923 53.050 -0.161 0.000 0.852 182 N CB 0.727 39.153 38.487 -0.102 0.000 1.313 182 N HN 0.487 nan 8.380 nan 0.000 0.522 183 F N -0.750 119.025 119.950 -0.291 0.000 2.410 183 F HA 0.257 4.784 4.527 -0.000 0.000 0.334 183 F C 0.350 175.753 175.800 -0.662 0.000 1.134 183 F CA 0.259 57.971 58.000 -0.479 0.000 1.227 183 F CB 0.635 39.213 39.000 -0.702 0.000 1.194 183 F HN 0.374 nan 8.300 nan 0.000 0.571 184 H N 1.033 120.051 119.070 -0.086 0.000 2.906 184 H HA 0.317 4.873 4.556 -0.000 0.000 0.324 184 H C -1.311 173.943 175.328 -0.124 0.000 0.973 184 H CA -0.651 55.404 56.048 0.011 0.000 1.321 184 H CB 0.742 30.584 29.762 0.133 0.000 1.535 184 H HN 0.373 nan 8.280 nan 0.000 0.518 185 Y N 2.333 122.709 120.300 0.126 0.000 2.335 185 Y HA 0.442 4.992 4.550 -0.000 0.000 0.323 185 Y C -0.139 175.781 175.900 0.033 0.000 1.224 185 Y CA -0.895 57.206 58.100 0.002 0.000 1.241 185 Y CB 0.769 39.197 38.460 -0.054 0.000 1.235 185 Y HN 0.397 nan 8.280 nan 0.000 0.492 186 I N 2.001 122.643 120.570 0.120 0.000 2.466 186 I HA 0.284 4.454 4.170 -0.000 0.000 0.289 186 I C -0.808 175.350 176.117 0.069 0.000 1.026 186 I CA -0.880 60.476 61.300 0.093 0.000 1.078 186 I CB 1.436 39.477 38.000 0.069 0.000 1.249 186 I HN 0.520 nan 8.210 nan 0.000 0.429 187 N N 5.016 123.756 118.700 0.066 0.000 2.508 187 N HA 0.410 5.150 4.740 -0.000 0.000 0.264 187 N C -0.630 174.905 175.510 0.042 0.000 1.216 187 N CA -0.337 52.741 53.050 0.047 0.000 0.943 187 N CB 0.546 39.050 38.487 0.029 0.000 1.113 187 N HN 0.444 nan 8.380 nan 0.000 0.447 188 L N 2.309 123.556 121.223 0.041 0.000 2.456 188 L HA 0.086 4.426 4.340 -0.000 0.000 0.272 188 L C 1.613 178.474 176.870 -0.015 0.000 1.189 188 L CA -0.102 54.754 54.840 0.026 0.000 0.846 188 L CB 0.433 42.487 42.059 -0.008 0.000 1.111 188 L HN 0.635 nan 8.230 nan 0.000 0.475 189 I N 0.994 121.554 120.570 -0.016 0.000 2.264 189 I HA -0.204 3.966 4.170 -0.000 0.000 0.248 189 I C 0.816 176.894 176.117 -0.065 0.000 1.111 189 I CA 1.444 62.728 61.300 -0.027 0.000 1.382 189 I CB -0.097 37.894 38.000 -0.015 0.000 1.060 189 I HN 0.578 nan 8.210 nan 0.000 0.418 190 K N -0.767 119.563 120.400 -0.116 0.000 2.587 190 K HA 0.275 4.595 4.320 -0.000 0.000 0.276 190 K C -0.748 175.654 176.600 -0.329 0.000 0.956 190 K CA -0.524 55.659 56.287 -0.174 0.000 0.857 190 K CB 1.210 33.618 32.500 -0.152 0.000 1.431 190 K HN -0.248 nan 8.250 nan 0.000 0.420 191 T N 0.968 115.295 114.554 -0.378 0.000 2.860 191 T HA 0.456 4.806 4.350 -0.000 0.000 0.299 191 T C 0.961 175.125 174.700 -0.894 0.000 1.045 191 T CA 1.100 62.789 62.100 -0.685 0.000 1.071 191 T CB 0.736 69.361 68.868 -0.405 0.000 0.985 191 T HN 1.003 nan 8.240 nan 0.000 0.537 192 G N 0.040 107.788 108.800 -1.753 0.000 2.213 192 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.236 192 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.236 192 G C -0.074 174.392 174.900 -0.723 0.000 0.991 192 G CA -0.022 44.478 45.100 -1.001 0.000 0.629 192 G HN 0.919 nan 8.290 nan 0.000 0.517 193 V N -0.979 118.410 119.914 -0.875 0.000 2.752 193 V HA 0.473 4.593 4.120 -0.000 0.000 0.302 193 V C -0.317 175.734 176.094 -0.072 0.000 1.133 193 V CA -0.896 61.266 62.300 -0.231 0.000 0.919 193 V CB 1.506 33.265 31.823 -0.106 0.000 1.026 193 V HN 0.329 nan 8.190 nan 0.000 0.429 194 W N 3.154 124.658 121.300 0.340 0.000 1.435 194 W HA 0.396 5.056 4.660 -0.000 0.000 0.471 194 W C 0.668 177.289 176.519 0.170 0.000 0.590 194 W CA 0.081 57.616 57.345 0.317 0.000 2.419 194 W CB 0.208 29.863 29.460 0.326 0.000 1.251 194 W HN 0.568 nan 8.180 nan 0.000 0.338 195 Q N 2.219 122.168 119.800 0.250 0.000 2.342 195 Q HA 0.645 4.985 4.340 -0.000 0.000 0.267 195 Q C -0.362 175.704 176.000 0.111 0.000 1.038 195 Q CA -0.818 55.080 55.803 0.158 0.000 0.832 195 Q CB 1.759 30.554 28.738 0.096 0.000 1.323 195 Q HN 0.416 nan 8.270 nan 0.000 0.448 196 I N -0.824 119.802 120.570 0.093 0.000 2.934 196 I HA 0.537 4.707 4.170 -0.000 0.000 0.306 196 I C -0.949 175.199 176.117 0.052 0.000 1.110 196 I CA -1.291 60.048 61.300 0.066 0.000 1.019 196 I CB 2.072 40.110 38.000 0.063 0.000 1.227 196 I HN 0.485 nan 8.210 nan 0.000 0.434 197 Q N 3.308 123.133 119.800 0.042 0.000 2.332 197 Q HA 0.401 4.741 4.340 -0.000 0.000 0.263 197 Q C -0.956 175.061 176.000 0.028 0.000 0.979 197 Q CA 0.268 56.090 55.803 0.032 0.000 0.885 197 Q CB 1.109 29.860 28.738 0.022 0.000 1.218 197 Q HN 0.757 nan 8.270 nan 0.000 0.405 198 M N 4.241 123.848 119.600 0.011 0.000 2.134 198 M HA 0.330 4.809 4.480 -0.000 0.000 0.310 198 M C -0.379 175.896 176.300 -0.043 0.000 0.966 198 M CA -0.163 55.131 55.300 -0.011 0.000 0.922 198 M CB 1.059 33.621 32.600 -0.063 0.000 1.537 198 M HN 0.670 nan 8.290 nan 0.000 0.424 199 K N 2.860 123.212 120.400 -0.080 0.000 2.365 199 K HA 0.269 4.589 4.320 -0.000 0.000 0.199 199 K C 0.508 177.012 176.600 -0.160 0.000 1.045 199 K CA 0.512 56.677 56.287 -0.203 0.000 0.962 199 K CB 0.170 32.336 32.500 -0.557 0.000 0.759 199 K HN 0.885 nan 8.250 nan 0.000 0.469 200 G N -0.221 108.526 108.800 -0.087 0.000 2.358 200 G HA2 0.257 4.217 3.960 -0.000 0.000 0.301 200 G HA3 0.257 4.217 3.960 -0.000 0.000 0.301 200 G C -1.884 172.931 174.900 -0.143 0.000 1.539 200 G CA -0.955 44.093 45.100 -0.087 0.000 0.893 200 G HN -0.127 nan 8.290 nan 0.000 0.636 201 V N 1.116 120.893 119.914 -0.228 0.000 2.483 201 V HA 0.764 4.884 4.120 -0.000 0.000 0.297 201 V C 0.195 176.119 176.094 -0.284 0.000 1.027 201 V CA -0.387 61.663 62.300 -0.416 0.000 0.855 201 V CB 1.531 32.956 31.823 -0.662 0.000 0.995 201 V HN 1.353 nan 8.190 nan 0.000 0.424 202 S N 3.833 119.358 115.700 -0.293 0.000 2.503 202 S HA 0.837 5.307 4.470 -0.000 0.000 0.301 202 S C -0.899 173.590 174.600 -0.185 0.000 1.087 202 S CA -0.785 57.307 58.200 -0.179 0.000 1.042 202 S CB 2.006 65.141 63.200 -0.109 0.000 1.043 202 S HN 0.391 nan 8.310 nan 0.000 0.489 203 V N 3.326 123.171 119.914 -0.115 0.000 2.378 203 V HA 0.703 4.823 4.120 -0.000 0.000 0.288 203 V C 1.244 177.316 176.094 -0.037 0.000 1.016 203 V CA 0.576 62.826 62.300 -0.082 0.000 0.840 203 V CB 0.314 32.097 31.823 -0.067 0.000 0.994 203 V HN 1.496 nan 8.190 nan 0.000 0.431 204 G N 5.318 114.109 108.800 -0.015 0.000 2.629 204 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.313 204 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.313 204 G C 0.555 175.449 174.900 -0.011 0.000 1.217 204 G CA 0.490 45.591 45.100 0.001 0.000 0.994 204 G HN 1.108 nan 8.290 nan 0.000 0.549 205 S N 0.994 116.690 115.700 -0.007 0.000 2.328 205 S HA 0.602 5.072 4.470 -0.000 0.000 0.204 205 S C -0.168 174.426 174.600 -0.011 0.000 1.475 205 S CA 0.992 59.186 58.200 -0.010 0.000 1.148 205 S CB -0.552 62.645 63.200 -0.005 0.000 1.077 205 S HN 2.182 nan 8.310 nan 0.000 0.479 206 S N 1.402 117.091 115.700 -0.018 0.000 2.198 206 S HA 0.003 4.473 4.470 -0.000 0.000 0.274 206 S C -0.481 174.103 174.600 -0.026 0.000 0.714 206 S CA -0.798 57.392 58.200 -0.016 0.000 0.863 206 S CB -0.762 62.432 63.200 -0.010 0.000 1.258 206 S HN 0.283 nan 8.310 nan 0.000 0.412 207 T N 4.038 118.576 114.554 -0.027 0.000 4.647 207 T HA 0.172 4.522 4.350 -0.000 0.000 0.224 207 T C 1.219 175.905 174.700 -0.024 0.000 0.928 207 T CA 0.020 62.098 62.100 -0.036 0.000 0.969 207 T CB -1.130 67.722 68.868 -0.027 0.000 1.425 207 T HN 0.753 nan 8.240 nan 0.000 1.045 208 L N -0.344 120.867 121.223 -0.020 0.000 2.660 208 L HA 0.499 4.839 4.340 -0.000 0.000 0.238 208 L C 0.030 176.910 176.870 0.016 0.000 1.161 208 L CA 0.432 55.271 54.840 -0.002 0.000 0.937 208 L CB -0.836 41.224 42.059 0.000 0.000 1.122 208 L HN 0.261 nan 8.230 nan 0.000 0.435 209 L N -1.434 119.795 121.223 0.010 0.000 2.393 209 L HA 0.367 4.707 4.340 -0.000 0.000 0.260 209 L C 0.481 177.379 176.870 0.048 0.000 1.002 209 L CA -1.113 53.765 54.840 0.064 0.000 0.818 209 L CB 1.992 44.112 42.059 0.102 0.000 1.369 209 L HN 0.059 nan 8.230 nan 0.000 0.412 210 c N 1.668 120.350 118.600 0.136 0.000 4.114 210 c HA -0.157 4.413 4.570 -0.000 0.000 0.300 210 c C 0.697 174.806 174.090 0.032 0.000 1.423 210 c CA -0.089 56.307 56.329 0.112 0.000 2.034 210 c CB -2.324 40.204 42.510 0.030 0.000 1.299 210 c HN 0.848 nan 8.230 nan 0.000 0.727 211 E N 1.079 121.298 120.200 0.032 0.000 2.383 211 E HA 0.441 4.791 4.350 -0.000 0.000 0.264 211 E C 0.868 177.474 176.600 0.011 0.000 1.050 211 E CA 0.586 56.990 56.400 0.008 0.000 0.896 211 E CB 0.191 29.898 29.700 0.010 0.000 0.982 211 E HN 0.473 nan 8.360 nan 0.000 0.424 212 D N 0.154 120.550 120.400 -0.006 0.000 3.028 212 D HA -0.147 4.493 4.640 -0.000 0.000 0.207 212 D C 0.476 176.775 176.300 -0.002 0.000 1.100 212 D CA 1.698 55.696 54.000 -0.004 0.000 0.995 212 D CB -1.586 39.219 40.800 0.008 0.000 1.108 212 D HN 0.924 nan 8.370 nan 0.000 0.421 213 G N -0.871 107.925 108.800 -0.007 0.000 2.730 213 G HA2 0.220 4.180 3.960 -0.000 0.000 0.686 213 G HA3 0.220 4.180 3.960 -0.000 0.000 0.686 213 G C 0.210 175.135 174.900 0.043 0.000 1.343 213 G CA -0.026 45.073 45.100 -0.002 0.000 0.826 213 G HN 1.450 nan 8.290 nan 0.000 0.582 214 c N -1.074 117.559 118.600 0.055 0.000 3.253 214 c HA 0.827 5.397 4.570 -0.000 0.000 0.362 214 c C -0.728 173.431 174.090 0.115 0.000 1.487 214 c CA -1.199 55.204 56.329 0.123 0.000 1.179 214 c CB 0.626 43.282 42.510 0.243 0.000 1.660 214 c HN 1.404 nan 8.230 nan 0.000 0.438 215 L N 1.613 122.941 121.223 0.174 0.000 2.331 215 L HA 0.819 5.159 4.340 -0.000 0.000 0.275 215 L C 0.439 177.422 176.870 0.189 0.000 1.022 215 L CA -0.261 54.665 54.840 0.143 0.000 0.812 215 L CB 1.384 43.514 42.059 0.119 0.000 1.257 215 L HN 1.160 nan 8.230 nan 0.000 0.435 216 A N 2.935 125.825 122.820 0.117 0.000 2.375 216 A HA 0.578 4.898 4.320 -0.000 0.000 0.291 216 A C -1.177 176.461 177.584 0.090 0.000 1.160 216 A CA -0.432 51.661 52.037 0.094 0.000 0.747 216 A CB 0.956 19.940 19.000 -0.027 0.000 1.170 216 A HN 0.625 nan 8.150 nan 0.000 0.458 217 L N 4.694 125.986 121.223 0.115 0.000 2.260 217 L HA 0.411 4.751 4.340 -0.000 0.000 0.289 217 L C -0.707 176.231 176.870 0.114 0.000 1.057 217 L CA -0.157 54.764 54.840 0.136 0.000 0.811 217 L CB 1.105 43.246 42.059 0.138 0.000 1.184 217 L HN 0.433 nan 8.230 nan 0.000 0.429 218 V N 5.257 125.272 119.914 0.168 0.000 2.352 218 V HA 0.119 4.239 4.120 -0.000 0.000 0.253 218 V C 0.026 176.219 176.094 0.164 0.000 1.083 218 V CA -0.328 62.066 62.300 0.157 0.000 0.993 218 V CB 0.660 32.610 31.823 0.211 0.000 1.111 218 V HN 0.615 nan 8.190 nan 0.000 0.490 219 D N 3.628 124.073 120.400 0.074 0.000 2.472 219 D HA 0.193 4.833 4.640 -0.000 0.000 0.234 219 D C 1.451 177.721 176.300 -0.050 0.000 1.088 219 D CA -0.117 53.896 54.000 0.022 0.000 0.882 219 D CB 1.758 42.598 40.800 0.066 0.000 1.037 219 D HN 0.608 nan 8.370 nan 0.000 0.520 220 T N -0.258 114.154 114.554 -0.236 0.000 2.962 220 T HA -0.036 4.314 4.350 -0.000 0.000 0.270 220 T C 1.723 176.416 174.700 -0.012 0.000 1.088 220 T CA 0.801 62.708 62.100 -0.322 0.000 1.127 220 T CB 0.036 68.247 68.868 -1.094 0.000 0.883 220 T HN 0.298 nan 8.240 nan 0.000 0.493 221 G N 0.732 109.517 108.800 -0.025 0.000 2.880 221 G HA2 0.486 4.446 3.960 -0.000 0.000 0.209 221 G HA3 0.486 4.446 3.960 -0.000 0.000 0.209 221 G C 0.519 175.429 174.900 0.016 0.000 1.157 221 G CA 0.048 45.150 45.100 0.004 0.000 0.779 221 G HN 0.828 nan 8.290 nan 0.000 0.539 222 A N 0.256 123.101 122.820 0.042 0.000 2.301 222 A HA 0.620 4.940 4.320 -0.000 0.000 0.298 222 A C 1.395 178.994 177.584 0.025 0.000 1.185 222 A CA -0.045 52.013 52.037 0.035 0.000 0.830 222 A CB 0.967 20.007 19.000 0.067 0.000 1.112 222 A HN 0.102 nan 8.150 nan 0.000 0.508 223 S N 0.921 116.565 115.700 -0.093 0.000 2.383 223 S HA 0.015 4.485 4.470 -0.000 0.000 0.227 223 S C 0.176 174.684 174.600 -0.154 0.000 1.026 223 S CA 1.308 59.377 58.200 -0.220 0.000 0.981 223 S CB -0.320 62.528 63.200 -0.587 0.000 0.818 223 S HN 0.704 nan 8.310 nan 0.000 0.472 224 Y N -0.389 119.950 120.300 0.066 0.000 2.686 224 Y HA 0.567 5.117 4.550 -0.000 0.000 0.330 224 Y C 0.133 176.107 175.900 0.125 0.000 1.082 224 Y CA -2.213 55.950 58.100 0.106 0.000 1.158 224 Y CB 0.340 38.817 38.460 0.027 0.000 1.333 224 Y HN -0.090 nan 8.280 nan 0.000 0.519 225 I N 1.821 122.616 120.570 0.376 0.000 2.342 225 I HA 0.322 4.492 4.170 -0.000 0.000 0.291 225 I C -0.259 176.044 176.117 0.310 0.000 1.010 225 I CA -0.171 61.287 61.300 0.264 0.000 1.308 225 I CB 0.739 38.879 38.000 0.233 0.000 1.400 225 I HN 0.609 nan 8.210 nan 0.000 0.488 226 S N 4.478 120.342 115.700 0.274 0.000 2.599 226 S HA 0.925 5.395 4.470 -0.000 0.000 0.294 226 S C -0.451 174.190 174.600 0.069 0.000 1.094 226 S CA -0.702 57.618 58.200 0.199 0.000 0.931 226 S CB 2.323 65.618 63.200 0.158 0.000 1.093 226 S HN 0.754 nan 8.310 nan 0.000 0.488 227 G N 0.510 109.143 108.800 -0.279 0.000 2.733 227 G HA2 0.627 4.587 3.960 -0.000 0.000 0.288 227 G HA3 0.627 4.587 3.960 -0.000 0.000 0.288 227 G C -0.366 174.200 174.900 -0.557 0.000 1.373 227 G CA -0.450 44.058 45.100 -0.987 0.000 0.895 227 G HN 1.319 nan 8.290 nan 0.000 0.479 228 S N -0.871 114.478 115.700 -0.585 0.000 2.589 228 S HA 0.188 4.658 4.470 -0.000 0.000 0.265 228 S C 1.486 175.964 174.600 -0.204 0.000 1.342 228 S CA 0.786 58.819 58.200 -0.278 0.000 1.005 228 S CB 0.918 63.989 63.200 -0.215 0.000 0.909 228 S HN 0.538 nan 8.310 nan 0.000 0.555 229 T N 2.262 116.761 114.554 -0.093 0.000 2.699 229 T HA -0.120 4.230 4.350 -0.000 0.000 0.268 229 T C 2.078 176.751 174.700 -0.046 0.000 1.036 229 T CA 2.050 64.128 62.100 -0.036 0.000 1.147 229 T CB -0.719 68.149 68.868 -0.001 0.000 0.862 229 T HN 0.684 nan 8.240 nan 0.000 0.446 230 S N 1.199 116.864 115.700 -0.058 0.000 2.368 230 S HA -0.071 4.399 4.470 -0.000 0.000 0.224 230 S C 2.522 177.089 174.600 -0.055 0.000 1.029 230 S CA 1.089 59.265 58.200 -0.039 0.000 0.988 230 S CB -0.327 62.857 63.200 -0.026 0.000 0.838 230 S HN 0.453 nan 8.310 nan 0.000 0.462 231 S N 1.655 117.285 115.700 -0.116 0.000 2.356 231 S HA 0.003 4.473 4.470 -0.000 0.000 0.223 231 S C 1.784 176.315 174.600 -0.115 0.000 1.032 231 S CA 0.871 59.005 58.200 -0.109 0.000 1.005 231 S CB -0.330 62.687 63.200 -0.305 0.000 0.867 231 S HN 0.321 nan 8.310 nan 0.000 0.449 232 I N 2.125 122.573 120.570 -0.203 0.000 2.315 232 I HA -0.078 4.092 4.170 -0.000 0.000 0.248 232 I C 2.387 178.387 176.117 -0.195 0.000 1.117 232 I CA 1.055 62.235 61.300 -0.201 0.000 1.404 232 I CB -1.434 36.449 38.000 -0.195 0.000 1.071 232 I HN 0.289 nan 8.210 nan 0.000 0.419 233 E N 1.170 121.320 120.200 -0.084 0.000 2.058 233 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 233 E C 2.155 178.731 176.600 -0.041 0.000 0.997 233 E CA 1.158 57.544 56.400 -0.023 0.000 0.801 233 E CB -0.187 29.529 29.700 0.025 0.000 0.746 233 E HN 0.511 nan 8.360 nan 0.000 0.450 234 K N 0.745 121.128 120.400 -0.028 0.000 2.002 234 K HA -0.106 4.214 4.320 -0.000 0.000 0.209 234 K C 2.430 179.015 176.600 -0.025 0.000 1.048 234 K CA 0.799 57.080 56.287 -0.010 0.000 0.930 234 K CB -0.374 32.133 32.500 0.013 0.000 0.714 234 K HN 0.070 nan 8.250 nan 0.000 0.438 235 L N 0.827 122.031 121.223 -0.032 0.000 2.042 235 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 235 L C 2.334 179.144 176.870 -0.100 0.000 1.076 235 L CA 1.284 56.098 54.840 -0.043 0.000 0.749 235 L CB -0.101 41.957 42.059 -0.001 0.000 0.893 235 L HN 0.242 nan 8.230 nan 0.000 0.432 236 M N -0.505 118.983 119.600 -0.187 0.000 2.132 236 M HA -0.213 4.267 4.480 -0.000 0.000 0.263 236 M C 2.158 178.421 176.300 -0.061 0.000 1.065 236 M CA 1.844 57.016 55.300 -0.213 0.000 1.122 236 M CB -1.208 31.076 32.600 -0.526 0.000 1.365 236 M HN 0.419 nan 8.290 nan 0.000 0.411 237 E N 0.605 120.787 120.200 -0.030 0.000 2.085 237 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 237 E C 1.890 178.495 176.600 0.008 0.000 0.994 237 E CA 1.650 58.056 56.400 0.010 0.000 0.801 237 E CB -0.018 29.690 29.700 0.013 0.000 0.743 237 E HN 0.415 nan 8.360 nan 0.000 0.453 238 A N 0.794 123.612 122.820 -0.004 0.000 2.019 238 A HA -0.076 4.244 4.320 -0.000 0.000 0.219 238 A C 2.129 179.721 177.584 0.014 0.000 1.164 238 A CA 0.966 53.004 52.037 0.002 0.000 0.644 238 A CB -0.366 18.630 19.000 -0.007 0.000 0.805 238 A HN 0.365 nan 8.150 nan 0.000 0.449 239 L N -1.805 119.425 121.223 0.012 0.000 2.446 239 L HA 0.180 4.520 4.340 -0.000 0.000 0.219 239 L C 1.692 178.596 176.870 0.057 0.000 1.116 239 L CA 0.595 55.462 54.840 0.044 0.000 0.844 239 L CB -0.185 41.902 42.059 0.047 0.000 0.970 239 L HN 0.571 nan 8.230 nan 0.000 0.457 240 G N 0.563 109.391 108.800 0.047 0.000 2.136 240 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.242 240 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.242 240 G C 0.292 175.235 174.900 0.072 0.000 0.989 240 G CA 0.109 45.241 45.100 0.054 0.000 0.682 240 G HN 0.480 nan 8.290 nan 0.000 0.522 241 A N -0.280 122.593 122.820 0.088 0.000 2.316 241 A HA 0.725 5.045 4.320 -0.000 0.000 0.284 241 A C 0.480 178.174 177.584 0.185 0.000 1.115 241 A CA 0.371 52.490 52.037 0.138 0.000 0.812 241 A CB 0.740 19.836 19.000 0.159 0.000 1.064 241 A HN 0.701 nan 8.150 nan 0.000 0.489 242 K N 1.647 122.138 120.400 0.151 0.000 2.130 242 K HA 0.353 4.673 4.320 -0.000 0.000 0.268 242 K C -0.257 176.348 176.600 0.009 0.000 0.983 242 K CA -0.526 55.812 56.287 0.085 0.000 0.893 242 K CB 0.845 33.359 32.500 0.024 0.000 1.066 242 K HN 0.681 nan 8.250 nan 0.000 0.450 243 K N 3.328 123.640 120.400 -0.145 0.000 2.143 243 K HA 0.248 4.568 4.320 -0.000 0.000 0.272 243 K C -0.593 175.777 176.600 -0.384 0.000 1.001 243 K CA -0.402 55.531 56.287 -0.590 0.000 0.915 243 K CB 0.909 33.054 32.500 -0.593 0.000 1.047 243 K HN 0.612 nan 8.250 nan 0.000 0.458 244 R N 2.481 122.717 120.500 -0.441 0.000 3.018 244 R HA 0.299 4.639 4.340 -0.000 0.000 0.243 244 R C 1.097 177.196 176.300 -0.335 0.000 1.315 244 R CA -0.882 55.044 56.100 -0.290 0.000 1.039 244 R CB 0.225 30.404 30.300 -0.201 0.000 1.315 244 R HN 0.503 nan 8.270 nan 0.000 0.492 245 L N 0.149 121.148 121.223 -0.372 0.000 1.989 245 L HA -0.109 4.231 4.340 -0.000 0.000 0.211 245 L C 0.941 177.448 176.870 -0.605 0.000 1.071 245 L CA 1.943 56.424 54.840 -0.597 0.000 0.749 245 L CB 0.030 41.524 42.059 -0.941 0.000 0.890 245 L HN 0.545 nan 8.230 nan 0.000 0.431 246 F N -1.271 118.646 119.950 -0.056 0.000 2.682 246 F HA 0.144 4.670 4.527 -0.000 0.000 0.308 246 F C 0.339 176.126 175.800 -0.023 0.000 1.093 246 F CA -0.805 57.199 58.000 0.007 0.000 1.244 246 F CB 0.400 39.435 39.000 0.057 0.000 1.052 246 F HN 0.222 nan 8.300 nan 0.000 0.573 247 D N -2.117 118.250 120.400 -0.055 0.000 2.946 247 D HA 0.209 4.849 4.640 -0.000 0.000 0.337 247 D C -1.581 174.520 176.300 -0.332 0.000 1.332 247 D CA -0.749 53.099 54.000 -0.254 0.000 0.935 247 D CB 0.911 41.605 40.800 -0.176 0.000 1.440 247 D HN -0.149 nan 8.370 nan 0.000 0.540 248 Y N -0.751 119.422 120.300 -0.213 0.000 2.409 248 Y HA 0.559 5.109 4.550 -0.000 0.000 0.343 248 Y C 0.148 176.014 175.900 -0.056 0.000 0.973 248 Y CA -0.758 57.279 58.100 -0.105 0.000 1.064 248 Y CB 2.311 40.718 38.460 -0.088 0.000 1.207 248 Y HN 0.485 nan 8.280 nan 0.000 0.452 249 V N 0.614 120.592 119.914 0.106 0.000 3.126 249 V HA 0.918 5.037 4.120 -0.000 0.000 0.314 249 V C -1.249 174.905 176.094 0.100 0.000 1.138 249 V CA -1.007 61.343 62.300 0.083 0.000 1.034 249 V CB 1.808 33.652 31.823 0.034 0.000 1.075 249 V HN 0.511 nan 8.190 nan 0.000 0.442 250 V N 0.401 120.365 119.914 0.083 0.000 3.087 250 V HA 0.479 4.599 4.120 -0.000 0.000 0.306 250 V C -0.409 175.718 176.094 0.056 0.000 1.187 250 V CA -0.956 61.391 62.300 0.078 0.000 0.999 250 V CB 2.549 34.428 31.823 0.094 0.000 1.049 250 V HN 1.016 nan 8.190 nan 0.000 0.431 251 K N 2.350 122.779 120.400 0.049 0.000 2.416 251 K HA 0.132 4.452 4.320 -0.000 0.000 0.283 251 K C 1.014 177.639 176.600 0.042 0.000 1.037 251 K CA -0.139 56.172 56.287 0.040 0.000 0.995 251 K CB 0.429 32.952 32.500 0.038 0.000 0.938 251 K HN 0.813 nan 8.250 nan 0.000 0.475 252 c N 2.499 121.117 118.600 0.030 0.000 2.385 252 c HA -0.205 4.365 4.570 -0.000 0.000 0.275 252 c C 2.343 176.468 174.090 0.059 0.000 1.207 252 c CA 1.361 57.700 56.329 0.016 0.000 1.760 252 c CB -1.134 41.362 42.510 -0.024 0.000 2.051 252 c HN 0.980 nan 8.230 nan 0.000 0.467 253 N N 2.133 120.884 118.700 0.086 0.000 2.417 253 N HA -0.215 4.524 4.740 -0.000 0.000 0.187 253 N C 1.056 176.627 175.510 0.102 0.000 1.027 253 N CA 1.925 55.049 53.050 0.124 0.000 0.891 253 N CB -0.736 37.804 38.487 0.089 0.000 0.956 253 N HN 0.837 nan 8.380 nan 0.000 0.442 254 E N -1.084 119.161 120.200 0.075 0.000 2.501 254 E HA 0.235 4.585 4.350 -0.000 0.000 0.201 254 E C 1.704 178.338 176.600 0.056 0.000 1.016 254 E CA 0.071 56.508 56.400 0.062 0.000 0.920 254 E CB 0.029 29.761 29.700 0.053 0.000 1.023 254 E HN 0.297 nan 8.360 nan 0.000 0.474 255 G N 2.945 111.777 108.800 0.054 0.000 2.433 255 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.216 255 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.216 255 G C -0.582 174.315 174.900 -0.005 0.000 1.186 255 G CA 0.586 45.696 45.100 0.015 0.000 0.779 255 G HN 0.246 nan 8.290 nan 0.000 0.543 256 P HA -0.039 nan 4.420 nan 0.000 0.225 256 P C 2.002 179.308 177.300 0.010 0.000 1.148 256 P CA 1.861 64.979 63.100 0.030 0.000 0.779 256 P CB -0.113 31.637 31.700 0.083 0.000 0.780 257 T N -4.210 110.358 114.554 0.023 0.000 3.081 257 T HA 0.093 4.443 4.350 -0.000 0.000 0.255 257 T C 0.752 175.472 174.700 0.034 0.000 1.113 257 T CA -0.023 62.092 62.100 0.025 0.000 1.082 257 T CB -0.842 68.045 68.868 0.031 0.000 0.939 257 T HN -0.072 nan 8.240 nan 0.000 0.506 258 L N 3.379 124.624 121.223 0.036 0.000 2.525 258 L HA 0.261 4.601 4.340 -0.000 0.000 0.278 258 L C -1.638 175.296 176.870 0.106 0.000 1.218 258 L CA -1.715 53.179 54.840 0.089 0.000 0.878 258 L CB -0.142 41.992 42.059 0.126 0.000 1.127 258 L HN 0.170 nan 8.230 nan 0.000 0.492 259 P HA 0.073 nan 4.420 nan 0.000 0.273 259 P C -0.993 176.417 177.300 0.184 0.000 1.250 259 P CA -0.537 62.632 63.100 0.115 0.000 0.793 259 P CB 0.655 32.401 31.700 0.076 0.000 1.011 260 D N 0.246 120.721 120.400 0.125 0.000 2.362 260 D HA 0.251 4.891 4.640 -0.000 0.000 0.242 260 D C 0.128 176.487 176.300 0.099 0.000 1.132 260 D CA 0.401 54.490 54.000 0.147 0.000 0.907 260 D CB 0.279 41.128 40.800 0.081 0.000 1.195 260 D HN 0.147 nan 8.370 nan 0.000 0.429 261 I N 1.064 121.697 120.570 0.105 0.000 2.436 261 I HA 0.234 4.404 4.170 -0.000 0.000 0.289 261 I C -0.027 176.039 176.117 -0.085 0.000 1.010 261 I CA -0.532 60.719 61.300 -0.081 0.000 1.098 261 I CB 1.225 39.140 38.000 -0.142 0.000 1.266 261 I HN 0.081 nan 8.210 nan 0.000 0.434 262 S N 5.764 121.300 115.700 -0.274 0.000 2.532 262 S HA 0.748 5.218 4.470 -0.000 0.000 0.301 262 S C -0.885 173.444 174.600 -0.451 0.000 1.083 262 S CA -0.433 57.669 58.200 -0.162 0.000 1.025 262 S CB 1.735 64.885 63.200 -0.082 0.000 1.056 262 S HN 0.288 nan 8.310 nan 0.000 0.494 263 F N 1.901 121.881 119.950 0.049 0.000 2.496 263 F HA 0.270 4.797 4.527 -0.000 0.000 0.341 263 F C 0.273 176.125 175.800 0.087 0.000 1.134 263 F CA -0.732 57.266 58.000 -0.004 0.000 0.968 263 F CB 0.921 39.903 39.000 -0.030 0.000 1.205 263 F HN 0.575 nan 8.300 nan 0.000 0.436 264 H N 5.559 124.670 119.070 0.070 0.000 3.015 264 H HA 0.438 4.994 4.556 -0.000 0.000 0.268 264 H C -1.083 174.308 175.328 0.105 0.000 1.113 264 H CA 0.032 56.123 56.048 0.071 0.000 1.479 264 H CB 0.236 29.995 29.762 -0.005 0.000 1.493 264 H HN 0.599 nan 8.280 nan 0.000 0.486 265 L N 3.520 125.014 121.223 0.452 0.000 2.376 265 L HA 0.279 4.618 4.340 -0.000 0.000 0.275 265 L C 1.042 178.136 176.870 0.373 0.000 0.987 265 L CA -0.757 54.289 54.840 0.344 0.000 0.828 265 L CB 2.006 44.174 42.059 0.182 0.000 1.249 265 L HN 0.833 nan 8.230 nan 0.000 0.409 266 G N 1.981 110.943 108.800 0.270 0.000 2.390 266 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.299 266 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.299 266 G C 0.934 175.973 174.900 0.232 0.000 1.002 266 G CA 0.796 46.028 45.100 0.221 0.000 0.979 266 G HN 1.454 nan 8.290 nan 0.000 0.513 267 G N -1.805 107.196 108.800 0.335 0.000 2.160 267 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.251 267 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.251 267 G C 0.145 175.047 174.900 0.004 0.000 1.008 267 G CA 1.233 46.499 45.100 0.277 0.000 0.724 267 G HN 1.281 nan 8.290 nan 0.000 0.514 268 K N 0.013 120.353 120.400 -0.100 0.000 2.464 268 K HA 0.573 4.893 4.320 -0.000 0.000 0.253 268 K C -0.751 175.560 176.600 -0.482 0.000 0.933 268 K CA -0.734 55.342 56.287 -0.352 0.000 0.801 268 K CB 1.293 33.561 32.500 -0.387 0.000 1.271 268 K HN 0.036 nan 8.250 nan 0.000 0.430 269 E N 2.672 122.534 120.200 -0.563 0.000 2.115 269 E HA 0.166 4.516 4.350 -0.000 0.000 0.282 269 E C -0.861 175.462 176.600 -0.462 0.000 0.987 269 E CA -0.334 55.823 56.400 -0.405 0.000 0.797 269 E CB 0.719 30.239 29.700 -0.300 0.000 1.086 269 E HN 0.411 nan 8.360 nan 0.000 0.397 270 Y N 1.249 121.494 120.300 -0.091 0.000 2.434 270 Y HA 0.197 4.746 4.550 -0.000 0.000 0.341 270 Y C 0.537 176.576 175.900 0.233 0.000 0.965 270 Y CA -0.395 57.642 58.100 -0.106 0.000 1.205 270 Y CB 1.223 39.472 38.460 -0.352 0.000 1.121 270 Y HN 0.095 nan 8.280 nan 0.000 0.507 271 T N 5.343 120.100 114.554 0.338 0.000 2.794 271 T HA 0.560 4.910 4.350 -0.000 0.000 0.280 271 T C -0.271 174.603 174.700 0.290 0.000 0.987 271 T CA -0.674 61.594 62.100 0.281 0.000 0.993 271 T CB 0.652 69.596 68.868 0.126 0.000 0.939 271 T HN 0.363 nan 8.240 nan 0.000 0.449 272 L N 2.468 123.875 121.223 0.307 0.000 2.334 272 L HA 0.517 4.857 4.340 -0.000 0.000 0.276 272 L C 0.646 177.668 176.870 0.254 0.000 1.014 272 L CA -0.810 54.193 54.840 0.272 0.000 0.815 272 L CB 1.936 44.236 42.059 0.402 0.000 1.268 272 L HN 0.589 nan 8.230 nan 0.000 0.428 273 T N -0.368 114.276 114.554 0.149 0.000 2.912 273 T HA 0.090 4.440 4.350 -0.000 0.000 0.280 273 T C 1.211 175.878 174.700 -0.055 0.000 0.989 273 T CA -0.141 62.004 62.100 0.074 0.000 0.995 273 T CB 1.686 70.554 68.868 -0.000 0.000 1.077 273 T HN 0.827 nan 8.240 nan 0.000 0.531 274 S N 0.818 116.380 115.700 -0.231 0.000 2.399 274 S HA -0.117 4.353 4.470 -0.000 0.000 0.231 274 S C 2.288 176.556 174.600 -0.553 0.000 1.022 274 S CA 0.963 58.719 58.200 -0.739 0.000 0.983 274 S CB -0.704 62.254 63.200 -0.404 0.000 0.803 274 S HN 0.739 nan 8.310 nan 0.000 0.480 275 A N 2.097 124.763 122.820 -0.256 0.000 2.019 275 A HA -0.100 4.220 4.320 -0.000 0.000 0.219 275 A C 1.891 179.370 177.584 -0.174 0.000 1.164 275 A CA 1.587 53.520 52.037 -0.173 0.000 0.644 275 A CB -0.642 18.303 19.000 -0.092 0.000 0.805 275 A HN 0.563 nan 8.150 nan 0.000 0.449 276 D N -1.607 118.708 120.400 -0.142 0.000 2.234 276 D HA -0.057 4.583 4.640 -0.000 0.000 0.205 276 D C 1.285 177.595 176.300 0.016 0.000 0.962 276 D CA 1.573 55.541 54.000 -0.054 0.000 0.855 276 D CB -0.134 40.679 40.800 0.021 0.000 0.951 276 D HN 0.850 nan 8.370 nan 0.000 0.500 277 Y N -0.737 119.551 120.300 -0.020 0.000 2.500 277 Y HA 0.317 4.867 4.550 -0.000 0.000 0.246 277 Y C 0.274 176.154 175.900 -0.034 0.000 1.146 277 Y CA -0.781 57.317 58.100 -0.004 0.000 1.230 277 Y CB -0.060 38.450 38.460 0.083 0.000 1.214 277 Y HN -0.210 nan 8.280 nan 0.000 0.526 278 V N -0.581 119.212 119.914 -0.202 0.000 2.483 278 V HA 0.504 4.624 4.120 -0.000 0.000 0.295 278 V C -0.984 175.048 176.094 -0.103 0.000 1.035 278 V CA -1.074 61.189 62.300 -0.063 0.000 0.896 278 V CB 0.979 32.730 31.823 -0.121 0.000 0.986 278 V HN 0.105 nan 8.190 nan 0.000 0.447 279 F N 3.800 123.757 119.950 0.011 0.000 2.566 279 F HA 0.394 4.921 4.527 -0.000 0.000 0.349 279 F C 0.953 176.722 175.800 -0.051 0.000 1.245 279 F CA 0.056 58.058 58.000 0.004 0.000 1.169 279 F CB 0.575 39.600 39.000 0.041 0.000 1.470 279 F HN 0.632 nan 8.300 nan 0.000 0.634 280 Q N 2.102 121.896 119.800 -0.010 0.000 2.613 280 Q HA -0.010 4.330 4.340 -0.000 0.000 0.228 280 Q C 1.282 177.191 176.000 -0.151 0.000 1.318 280 Q CA 0.305 56.033 55.803 -0.125 0.000 0.907 280 Q CB 0.078 28.712 28.738 -0.174 0.000 1.593 280 Q HN 0.534 nan 8.270 nan 0.000 0.559 281 E N 0.437 120.580 120.200 -0.096 0.000 2.158 281 E HA 0.008 4.358 4.350 -0.000 0.000 0.191 281 E C -0.022 176.481 176.600 -0.163 0.000 0.982 281 E CA 0.783 57.136 56.400 -0.078 0.000 0.823 281 E CB 0.426 30.114 29.700 -0.020 0.000 0.766 281 E HN 0.623 nan 8.360 nan 0.000 0.468 282 S N -2.625 112.911 115.700 -0.273 0.000 2.757 282 S HA 0.282 4.752 4.470 -0.000 0.000 0.285 282 S C -0.721 173.577 174.600 -0.502 0.000 1.196 282 S CA -0.760 57.259 58.200 -0.302 0.000 0.856 282 S CB -0.031 63.117 63.200 -0.088 0.000 1.212 282 S HN 0.048 nan 8.310 nan 0.000 0.516 283 Y N 0.535 120.845 120.300 0.016 0.000 2.563 283 Y HA 0.505 5.055 4.550 -0.000 0.000 0.250 283 Y C 1.312 177.219 175.900 0.012 0.000 1.126 283 Y CA -0.069 58.038 58.100 0.012 0.000 1.231 283 Y CB 0.571 39.035 38.460 0.007 0.000 1.288 283 Y HN 0.695 nan 8.280 nan 0.000 0.537 284 S N 0.670 116.437 115.700 0.112 0.000 2.572 284 S HA 0.038 4.508 4.470 -0.000 0.000 0.279 284 S C 1.429 176.064 174.600 0.058 0.000 1.341 284 S CA 0.351 58.597 58.200 0.077 0.000 1.043 284 S CB 0.675 63.905 63.200 0.049 0.000 0.887 284 S HN 0.418 nan 8.310 nan 0.000 0.516 285 S N 3.140 118.870 115.700 0.051 0.000 2.593 285 S HA 0.194 4.664 4.470 -0.000 0.000 0.217 285 S C 0.867 175.485 174.600 0.030 0.000 0.966 285 S CA -0.092 58.133 58.200 0.041 0.000 0.914 285 S CB -0.177 63.046 63.200 0.037 0.000 0.776 285 S HN 0.778 nan 8.310 nan 0.000 0.523 286 K N 0.620 121.037 120.400 0.028 0.000 2.387 286 K HA 0.290 4.610 4.320 -0.000 0.000 0.198 286 K C 0.026 176.636 176.600 0.017 0.000 1.022 286 K CA 0.129 56.428 56.287 0.020 0.000 1.128 286 K CB 0.362 32.873 32.500 0.019 0.000 0.853 286 K HN 0.288 nan 8.250 nan 0.000 0.523 287 K N 1.005 121.416 120.400 0.018 0.000 2.340 287 K HA 0.469 4.789 4.320 -0.000 0.000 0.244 287 K C -0.811 175.796 176.600 0.013 0.000 0.973 287 K CA -0.725 55.569 56.287 0.012 0.000 0.828 287 K CB 2.057 34.561 32.500 0.006 0.000 1.226 287 K HN -0.114 nan 8.250 nan 0.000 0.437 288 L N 1.138 122.367 121.223 0.010 0.000 2.325 288 L HA 0.496 4.836 4.340 -0.000 0.000 0.278 288 L C -0.775 176.105 176.870 0.018 0.000 1.023 288 L CA -0.984 53.865 54.840 0.016 0.000 0.811 288 L CB 1.737 43.804 42.059 0.012 0.000 1.249 288 L HN 0.583 nan 8.230 nan 0.000 0.431 289 c N 1.114 119.733 118.600 0.032 0.000 2.369 289 c HA 0.479 5.049 4.570 -0.000 0.000 0.322 289 c C 0.620 174.761 174.090 0.085 0.000 1.258 289 c CA -0.547 55.812 56.329 0.050 0.000 1.487 289 c CB 1.560 44.091 42.510 0.035 0.000 2.165 289 c HN 0.781 nan 8.230 nan 0.000 0.483 290 T N 4.317 118.930 114.554 0.099 0.000 2.860 290 T HA 0.439 4.789 4.350 -0.000 0.000 0.299 290 T C -0.172 174.672 174.700 0.240 0.000 1.045 290 T CA -0.144 62.022 62.100 0.111 0.000 1.071 290 T CB 0.377 69.255 68.868 0.016 0.000 0.985 290 T HN 0.425 nan 8.240 nan 0.000 0.537 291 L N 1.091 122.427 121.223 0.188 0.000 2.334 291 L HA 0.582 4.922 4.340 -0.000 0.000 0.276 291 L C 0.905 177.832 176.870 0.094 0.000 1.014 291 L CA -1.254 53.725 54.840 0.233 0.000 0.815 291 L CB 1.390 43.577 42.059 0.213 0.000 1.268 291 L HN 0.760 nan 8.230 nan 0.000 0.428 292 A N 4.338 127.230 122.820 0.120 0.000 2.346 292 A HA 0.416 4.736 4.320 -0.000 0.000 0.242 292 A C 0.293 177.804 177.584 -0.121 0.000 1.323 292 A CA 0.252 52.128 52.037 -0.268 0.000 0.940 292 A CB -0.874 18.255 19.000 0.215 0.000 0.943 292 A HN 0.560 nan 8.150 nan 0.000 0.501 293 I N 0.028 120.621 120.570 0.038 0.000 2.447 293 I HA 0.359 4.529 4.170 -0.000 0.000 0.287 293 I C -0.248 176.035 176.117 0.275 0.000 1.023 293 I CA -0.411 61.001 61.300 0.188 0.000 1.083 293 I CB 1.506 39.555 38.000 0.081 0.000 1.245 293 I HN 0.327 nan 8.210 nan 0.000 0.434 294 H N 3.423 122.570 119.070 0.128 0.000 2.824 294 H HA 0.735 5.290 4.556 -0.000 0.000 0.345 294 H C -0.562 174.844 175.328 0.130 0.000 1.252 294 H CA -1.237 54.923 56.048 0.187 0.000 1.246 294 H CB 2.324 32.253 29.762 0.279 0.000 1.908 294 H HN 0.606 nan 8.280 nan 0.000 0.601 295 A N 1.551 124.546 122.820 0.292 0.000 2.276 295 A HA 0.509 4.829 4.320 -0.000 0.000 0.316 295 A C -0.706 176.967 177.584 0.149 0.000 1.229 295 A CA -0.366 51.760 52.037 0.148 0.000 0.851 295 A CB 0.355 19.461 19.000 0.176 0.000 1.165 295 A HN 0.497 nan 8.150 nan 0.000 0.513 296 M N 2.978 122.619 119.600 0.067 0.000 2.206 296 M HA 0.325 4.805 4.480 -0.000 0.000 0.272 296 M C -2.138 174.173 176.300 0.018 0.000 1.012 296 M CA -0.418 54.926 55.300 0.074 0.000 0.986 296 M CB 1.862 34.525 32.600 0.105 0.000 1.740 296 M HN 0.541 nan 8.290 nan 0.000 0.472 297 D N 6.131 126.546 120.400 0.025 0.000 2.411 297 D HA 0.338 4.978 4.640 -0.000 0.000 0.225 297 D C -0.319 175.994 176.300 0.022 0.000 1.156 297 D CA 0.272 54.276 54.000 0.006 0.000 0.874 297 D CB 0.640 41.445 40.800 0.008 0.000 1.034 297 D HN 0.630 nan 8.370 nan 0.000 0.502 298 I N 5.043 125.624 120.570 0.018 0.000 2.337 298 I HA 0.142 4.312 4.170 -0.000 0.000 0.291 298 I C -1.775 174.357 176.117 0.024 0.000 1.046 298 I CA -1.749 59.571 61.300 0.033 0.000 1.324 298 I CB 1.059 39.086 38.000 0.045 0.000 1.409 298 I HN 0.002 nan 8.210 nan 0.000 0.494 299 P HA 0.209 nan 4.420 nan 0.000 0.272 299 P C -2.618 174.691 177.300 0.014 0.000 1.223 299 P CA -1.269 61.841 63.100 0.016 0.000 0.784 299 P CB -0.074 31.634 31.700 0.014 0.000 0.923 300 P HA 0.073 nan 4.420 nan 0.000 0.271 300 P C -1.269 176.033 177.300 0.004 0.000 1.233 300 P CA -0.724 62.381 63.100 0.008 0.000 0.789 300 P CB -0.680 31.023 31.700 0.005 0.000 0.951 301 P HA -0.050 nan 4.420 nan 0.000 0.231 301 P C 0.984 178.287 177.300 0.005 0.000 1.168 301 P CA 1.110 64.210 63.100 -0.000 0.000 0.779 301 P CB -0.107 31.588 31.700 -0.009 0.000 0.844 302 T N -0.398 114.163 114.554 0.011 0.000 2.746 302 T HA 0.003 4.353 4.350 -0.000 0.000 0.267 302 T C 1.274 175.994 174.700 0.035 0.000 1.039 302 T CA 1.614 63.728 62.100 0.024 0.000 1.142 302 T CB -0.590 68.300 68.868 0.036 0.000 0.866 302 T HN 0.261 nan 8.240 nan 0.000 0.444 303 G N 0.950 109.769 108.800 0.031 0.000 2.601 303 G HA2 0.567 4.527 3.960 -0.000 0.000 0.317 303 G HA3 0.567 4.527 3.960 -0.000 0.000 0.317 303 G C -2.876 172.038 174.900 0.023 0.000 1.246 303 G CA -1.571 43.549 45.100 0.032 0.000 1.012 303 G HN 0.038 nan 8.290 nan 0.000 0.494 304 P HA 0.353 nan 4.420 nan 0.000 0.270 304 P C -0.157 177.166 177.300 0.039 0.000 1.223 304 P CA 0.299 63.407 63.100 0.014 0.000 0.785 304 P CB 1.186 32.887 31.700 0.001 0.000 0.923 305 T N 0.355 114.928 114.554 0.032 0.000 2.843 305 T HA 0.342 4.692 4.350 -0.000 0.000 0.337 305 T C -1.872 172.888 174.700 0.099 0.000 1.754 305 T CA -0.608 61.556 62.100 0.107 0.000 1.052 305 T CB -0.134 68.804 68.868 0.117 0.000 1.588 305 T HN 0.111 nan 8.240 nan 0.000 0.493 306 W N 1.927 123.253 121.300 0.043 0.000 2.183 306 W HA 0.708 5.368 4.660 -0.000 0.000 0.348 306 W C 0.357 176.889 176.519 0.021 0.000 1.257 306 W CA -0.102 57.270 57.345 0.046 0.000 1.324 306 W CB 0.902 30.395 29.460 0.055 0.000 1.144 306 W HN 0.867 nan 8.180 nan 0.000 0.622 307 A N 2.584 125.561 122.820 0.262 0.000 2.335 307 A HA 0.702 5.021 4.320 -0.000 0.000 0.304 307 A C -1.465 176.164 177.584 0.075 0.000 1.118 307 A CA -0.777 51.345 52.037 0.142 0.000 0.757 307 A CB 0.493 19.569 19.000 0.126 0.000 1.188 307 A HN 0.621 nan 8.150 nan 0.000 0.460 308 L N 3.989 125.182 121.223 -0.050 0.000 2.287 308 L HA 0.498 4.838 4.340 -0.000 0.000 0.280 308 L C 1.029 177.887 176.870 -0.019 0.000 1.055 308 L CA -0.317 54.401 54.840 -0.204 0.000 0.863 308 L CB 0.860 42.532 42.059 -0.645 0.000 1.245 308 L HN 0.874 nan 8.230 nan 0.000 0.432 309 G N 0.991 109.841 108.800 0.084 0.000 2.695 309 G HA2 0.438 4.398 3.960 -0.000 0.000 0.213 309 G HA3 0.438 4.398 3.960 -0.000 0.000 0.213 309 G C 1.040 176.055 174.900 0.192 0.000 1.406 309 G CA 0.253 45.430 45.100 0.129 0.000 1.049 309 G HN 0.551 nan 8.290 nan 0.000 0.573 310 A N -1.040 121.914 122.820 0.224 0.000 1.917 310 A HA -0.093 4.227 4.320 -0.000 0.000 0.219 310 A C 2.437 180.157 177.584 0.226 0.000 1.182 310 A CA 2.899 55.093 52.037 0.263 0.000 0.633 310 A CB -1.353 17.777 19.000 0.217 0.000 0.819 310 A HN 0.559 nan 8.150 nan 0.000 0.448 311 T N -1.178 113.539 114.554 0.271 0.000 2.699 311 T HA -0.191 4.159 4.350 -0.000 0.000 0.268 311 T C 1.608 176.420 174.700 0.187 0.000 1.036 311 T CA 1.730 63.981 62.100 0.251 0.000 1.147 311 T CB -0.371 68.697 68.868 0.333 0.000 0.862 311 T HN 0.503 nan 8.240 nan 0.000 0.446 312 F N 1.051 121.020 119.950 0.032 0.000 2.179 312 F HA 0.205 4.732 4.527 -0.000 0.000 0.292 312 F C 1.971 177.768 175.800 -0.005 0.000 1.089 312 F CA 0.570 58.552 58.000 -0.029 0.000 1.295 312 F CB -0.206 38.692 39.000 -0.171 0.000 1.041 312 F HN 0.023 nan 8.300 nan 0.000 0.487 313 I N 0.082 120.756 120.570 0.173 0.000 2.361 313 I HA -0.277 3.893 4.170 -0.000 0.000 0.251 313 I C 2.395 178.478 176.117 -0.056 0.000 1.133 313 I CA 1.043 62.367 61.300 0.038 0.000 1.413 313 I CB -0.522 37.423 38.000 -0.093 0.000 1.073 313 I HN 0.091 nan 8.210 nan 0.000 0.424 314 R N 0.827 121.304 120.500 -0.039 0.000 2.105 314 R HA -0.222 4.118 4.340 -0.000 0.000 0.239 314 R C 2.270 178.478 176.300 -0.154 0.000 1.135 314 R CA 1.458 57.513 56.100 -0.075 0.000 0.967 314 R CB -0.176 30.107 30.300 -0.028 0.000 0.861 314 R HN 0.176 nan 8.270 nan 0.000 0.442 315 K N -0.202 120.006 120.400 -0.319 0.000 2.137 315 K HA 0.017 4.337 4.320 -0.000 0.000 0.202 315 K C -0.328 175.773 176.600 -0.830 0.000 1.052 315 K CA 0.912 56.805 56.287 -0.656 0.000 0.961 315 K CB 0.391 32.302 32.500 -0.983 0.000 0.741 315 K HN -0.087 nan 8.250 nan 0.000 0.452 316 F N 0.782 120.595 119.950 -0.228 0.000 2.460 316 F HA 0.249 4.776 4.527 -0.000 0.000 0.341 316 F C -0.598 175.270 175.800 0.112 0.000 1.130 316 F CA -1.487 56.458 58.000 -0.092 0.000 0.962 316 F CB 0.795 39.595 39.000 -0.333 0.000 1.171 316 F HN -0.151 nan 8.300 nan 0.000 0.436 317 Y N 2.786 123.247 120.300 0.268 0.000 2.810 317 Y HA 0.160 4.710 4.550 -0.000 0.000 0.332 317 Y C 0.171 176.256 175.900 0.308 0.000 1.243 317 Y CA 0.550 58.816 58.100 0.278 0.000 1.537 317 Y CB 0.431 39.057 38.460 0.277 0.000 1.265 317 Y HN 0.570 nan 8.280 nan 0.000 0.572 318 T N 7.135 121.617 114.554 -0.119 0.000 2.824 318 T HA 0.241 4.591 4.350 -0.000 0.000 0.282 318 T C -1.135 173.269 174.700 -0.492 0.000 0.993 318 T CA -0.883 61.096 62.100 -0.202 0.000 0.967 318 T CB 1.212 69.951 68.868 -0.215 0.000 0.960 318 T HN 0.642 nan 8.240 nan 0.000 0.441 319 E N 2.552 122.343 120.200 -0.682 0.000 2.176 319 E HA 0.453 4.803 4.350 -0.000 0.000 0.267 319 E C -1.381 174.628 176.600 -0.985 0.000 0.893 319 E CA -0.734 55.247 56.400 -0.698 0.000 0.761 319 E CB 0.767 29.976 29.700 -0.819 0.000 1.133 319 E HN 0.430 nan 8.360 nan 0.000 0.409 320 F N 3.099 122.513 119.950 -0.894 0.000 2.361 320 F HA 0.208 4.735 4.527 -0.000 0.000 0.364 320 F C 0.272 175.624 175.800 -0.747 0.000 1.117 320 F CA -0.843 56.433 58.000 -1.206 0.000 1.071 320 F CB 1.122 38.648 39.000 -2.457 0.000 1.188 320 F HN 0.321 nan 8.300 nan 0.000 0.464 321 D N 3.606 123.932 120.400 -0.122 0.000 2.443 321 D HA 0.189 4.829 4.640 -0.000 0.000 0.221 321 D C 1.174 177.634 176.300 0.266 0.000 1.097 321 D CA -0.164 53.861 54.000 0.043 0.000 0.865 321 D CB 0.711 41.503 40.800 -0.014 0.000 1.034 321 D HN 0.338 nan 8.370 nan 0.000 0.511 322 R N 2.680 123.363 120.500 0.305 0.000 2.115 322 R HA -0.029 4.311 4.340 -0.000 0.000 0.226 322 R C 1.907 178.336 176.300 0.215 0.000 1.100 322 R CA 0.460 56.756 56.100 0.327 0.000 0.980 322 R CB -0.200 30.334 30.300 0.391 0.000 0.875 322 R HN 0.481 nan 8.270 nan 0.000 0.445 323 R N 0.731 121.328 120.500 0.160 0.000 2.115 323 R HA -0.051 4.289 4.340 -0.000 0.000 0.230 323 R C 0.381 176.717 176.300 0.060 0.000 1.111 323 R CA 1.566 57.726 56.100 0.099 0.000 0.976 323 R CB 0.045 30.386 30.300 0.068 0.000 0.870 323 R HN 0.269 nan 8.270 nan 0.000 0.445 324 N N 0.141 118.870 118.700 0.047 0.000 2.200 324 N HA 0.099 4.839 4.740 -0.000 0.000 0.224 324 N C -0.941 174.590 175.510 0.034 0.000 1.179 324 N CA -0.269 52.786 53.050 0.008 0.000 0.877 324 N CB 0.681 39.129 38.487 -0.065 0.000 1.072 324 N HN 0.089 nan 8.380 nan 0.000 0.519 325 N N 1.833 120.590 118.700 0.095 0.000 2.686 325 N HA -0.189 4.551 4.740 -0.000 0.000 0.261 325 N C -0.885 174.691 175.510 0.110 0.000 1.001 325 N CA 1.112 54.227 53.050 0.109 0.000 0.764 325 N CB -0.648 37.852 38.487 0.020 0.000 0.898 325 N HN 0.567 nan 8.380 nan 0.000 0.544 326 R N -0.955 119.641 120.500 0.161 0.000 2.817 326 R HA 0.822 5.162 4.340 -0.000 0.000 0.268 326 R C -0.663 175.701 176.300 0.106 0.000 1.027 326 R CA -0.836 55.334 56.100 0.117 0.000 0.928 326 R CB 1.373 31.704 30.300 0.051 0.000 1.228 326 R HN 0.053 nan 8.270 nan 0.000 0.469 327 I N 0.412 120.955 120.570 -0.045 0.000 2.533 327 I HA 0.573 4.743 4.170 -0.000 0.000 0.290 327 I C -0.377 175.401 176.117 -0.564 0.000 1.056 327 I CA -0.943 60.108 61.300 -0.416 0.000 1.057 327 I CB 2.547 40.215 38.000 -0.553 0.000 1.240 327 I HN 0.891 nan 8.210 nan 0.000 0.423 328 G N 5.281 113.590 108.800 -0.817 0.000 2.452 328 G HA2 0.742 4.702 3.960 -0.000 0.000 0.324 328 G HA3 0.742 4.702 3.960 -0.000 0.000 0.324 328 G C -1.379 173.091 174.900 -0.717 0.000 1.214 328 G CA -0.325 44.195 45.100 -0.967 0.000 0.947 328 G HN 0.382 nan 8.290 nan 0.000 0.478 329 F N 0.584 120.512 119.950 -0.036 0.000 2.546 329 F HA 0.747 5.274 4.527 -0.000 0.000 0.320 329 F C 0.449 176.374 175.800 0.209 0.000 1.076 329 F CA -0.701 57.365 58.000 0.109 0.000 0.928 329 F CB 2.904 41.832 39.000 -0.121 0.000 1.189 329 F HN 0.697 nan 8.300 nan 0.000 0.465 330 A N 2.633 125.672 122.820 0.365 0.000 2.589 330 A HA 0.503 4.823 4.320 -0.000 0.000 0.296 330 A C -1.433 176.328 177.584 0.295 0.000 1.062 330 A CA -0.730 51.335 52.037 0.047 0.000 0.686 330 A CB 1.312 19.792 19.000 -0.867 0.000 1.282 330 A HN 0.798 nan 8.150 nan 0.000 0.404 331 L N 2.158 123.550 121.223 0.281 0.000 2.660 331 L HA 0.209 4.549 4.340 -0.000 0.000 0.272 331 L C 1.112 178.081 176.870 0.166 0.000 1.194 331 L CA -0.013 54.968 54.840 0.235 0.000 0.945 331 L CB 0.510 42.650 42.059 0.134 0.000 1.212 331 L HN 0.952 nan 8.230 nan 0.000 0.490 332 A N 6.914 129.818 122.820 0.141 0.000 2.462 332 A HA 0.283 4.603 4.320 -0.000 0.000 0.243 332 A C 0.263 177.938 177.584 0.152 0.000 1.076 332 A CA 0.011 52.188 52.037 0.233 0.000 0.773 332 A CB 0.428 19.574 19.000 0.243 0.000 1.010 332 A HN 0.886 nan 8.150 nan 0.000 0.493 333 R N 0.000 120.602 120.500 0.170 0.000 2.786 333 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 333 R CA 0.000 56.149 56.100 0.082 0.000 0.921 333 R CB 0.000 30.276 30.300 -0.039 0.000 0.687 333 R HN 0.000 nan 8.270 nan 0.000 0.535